diff --git a/input_files/cd-set1/mol2/guest-1.mol2 b/input_files/cd-set1/mol2/guest-1.mol2 index 67f3150..ab99be8 100644 --- a/input_files/cd-set1/mol2/guest-1.mol2 +++ b/input_files/cd-set1/mol2/guest-1.mol2 @@ -6,23 +6,23 @@ USER_CHARGES @ATOM - 1 N1 -2.4520 -0.3090 -0.0000 n4 1 MOL -0.305700 - 2 H1 -2.4840 -0.9080 0.8140 hn 1 MOL 0.312600 - 3 H2 -2.4840 -0.9080 -0.8140 hn 1 MOL 0.312600 - 4 HN11 -3.2960 0.2480 -0.0000 hn 1 MOL 0.312600 - 5 C1 -1.2000 0.5530 0.0000 c3 1 MOL 0.045900 - 6 H3 -1.2680 1.1760 0.8800 hx 1 MOL 0.091600 - 7 H4 -1.2680 1.1760 -0.8800 hx 1 MOL 0.091600 - 8 C2 0.0460 -0.3210 0.0000 c3 1 MOL -0.055000 - 9 H5 0.0390 -0.9650 0.8760 hc 1 MOL 0.042900 - 10 H6 0.0390 -0.9650 -0.8760 hc 1 MOL 0.042900 - 11 C3 1.3220 0.5300 0.0000 c3 1 MOL 0.006600 - 12 H7 1.3220 1.1770 0.8720 hc 1 MOL 0.031100 - 13 H8 1.3220 1.1770 -0.8720 hc 1 MOL 0.031100 - 14 C4 2.5850 -0.3310 0.0000 c3 1 MOL -0.088600 - 15 H9 2.6290 -0.9660 0.8790 hc 1 MOL 0.042600 - 16 H10 3.4680 0.2960 -0.0000 hc 1 MOL 0.042600 - 17 H11 2.6290 -0.9660 -0.8790 hc 1 MOL 0.042600 + 1 N1 19.8428 19.2289 17.4843 n4 1 MOL -0.305700 + 2 H1 18.8598 19.4251 17.3519 hn 1 MOL 0.312600 + 3 H2 19.9546 18.2244 17.4528 hn 1 MOL 0.312600 + 4 HN11 20.3384 19.6141 16.6915 hn 1 MOL 0.312600 + 5 C1 20.3449 19.7973 18.8016 c3 1 MOL 0.045900 + 6 H3 20.2167 20.8678 18.7316 hx 1 MOL 0.091600 + 7 H4 21.4002 19.5698 18.8406 hx 1 MOL 0.091600 + 8 C2 19.5754 19.1936 19.9677 c3 1 MOL -0.055000 + 9 H5 18.5150 19.4049 19.8526 hc 1 MOL 0.042900 + 10 H6 19.6932 18.1128 19.9611 hc 1 MOL 0.042900 + 11 C3 20.0669 19.7544 21.3080 c3 1 MOL 0.006600 + 12 H7 19.9546 20.8344 21.3081 hc 1 MOL 0.031100 + 13 H8 21.1274 19.5482 21.4161 hc 1 MOL 0.031100 + 14 C4 19.3051 19.1593 22.4921 c3 1 MOL -0.088600 + 15 H9 18.2441 19.3783 22.4282 hc 1 MOL 0.042600 + 16 H10 19.6732 19.5731 23.4227 hc 1 MOL 0.042600 + 17 H11 19.4263 18.0818 22.5372 hc 1 MOL 0.042600 @BOND 1 1 5 1 2 5 8 1 diff --git a/input_files/cd-set1/mol2/guest-2.mol2 b/input_files/cd-set1/mol2/guest-2.mol2 index 2acd662..e8f8e2d 100644 --- a/input_files/cd-set1/mol2/guest-2.mol2 +++ b/input_files/cd-set1/mol2/guest-2.mol2 @@ -6,29 +6,29 @@ USER_CHARGES @ATOM - 1 N1 -3.7160 -0.3400 -0.0000 n4 1 MOL -0.356200 - 2 H1 -3.7470 -0.9390 -0.8140 hn 1 MOL 0.322200 - 3 H2 -4.5610 0.2150 0.0000 hn 1 MOL 0.322200 - 4 HN11 -3.7470 -0.9390 0.8140 hn 1 MOL 0.322200 - 5 C1 -2.4660 0.5250 0.0000 c3 1 MOL 0.079400 - 6 H3 -2.5350 1.1480 0.8800 hx 1 MOL 0.086700 - 7 H4 -2.5350 1.1480 -0.8800 hx 1 MOL 0.086700 - 8 C2 -1.2190 -0.3470 -0.0000 c3 1 MOL -0.017600 - 9 H5 -1.2250 -0.9910 0.8760 hc 1 MOL 0.031300 - 10 H6 -1.2250 -0.9910 -0.8760 hc 1 MOL 0.031300 - 11 C3 0.0560 0.5070 -0.0000 c3 1 MOL -0.015600 - 12 H7 0.0540 1.1550 0.8730 hc 1 MOL 0.015500 - 13 H8 0.0540 1.1550 -0.8730 hc 1 MOL 0.015500 - 14 C4 1.3260 -0.3470 0.0000 c3 1 MOL -0.010500 - 15 H9 1.3230 -0.9980 0.8720 hc 1 MOL 0.015600 - 16 H10 1.3230 -0.9980 -0.8720 hc 1 MOL 0.015600 - 17 C5 2.6040 0.4950 -0.0000 c3 1 MOL 0.025100 - 18 H11 2.6060 1.1460 0.8710 hc 1 MOL 0.015400 - 19 H12 2.6060 1.1460 -0.8710 hc 1 MOL 0.015400 - 20 C6 3.8710 -0.3590 0.0000 c3 1 MOL -0.101600 - 21 H13 3.9160 -0.9960 0.8780 hc 1 MOL 0.033800 - 22 H14 4.7580 0.2650 0.0000 hc 1 MOL 0.033800 - 23 H15 3.9160 -0.9960 -0.8780 hc 1 MOL 0.033800 + 1 N1 18.2793 19.5291 15.9838 n4 1 MOL -0.356200 + 2 H1 17.5202 18.8623 16.0221 hn 1 MOL 0.322200 + 3 H2 18.7547 19.3965 15.1015 hn 1 MOL 0.322200 + 4 HN11 17.8668 20.4521 15.9700 hn 1 MOL 0.322200 + 5 C1 19.2184 19.3631 17.1677 c3 1 MOL 0.079400 + 6 H3 20.0072 20.0876 17.0259 hx 1 MOL 0.086700 + 7 H4 19.6325 18.3689 17.0822 hx 1 MOL 0.086700 + 8 C2 18.4653 19.5701 18.4736 c3 1 MOL -0.017600 + 9 H5 18.0240 20.5637 18.4860 hc 1 MOL 0.031300 + 10 H6 17.6510 18.8528 18.5420 hc 1 MOL 0.031300 + 11 C3 19.3955 19.4069 19.6831 c3 1 MOL -0.015600 + 12 H7 20.2124 20.1202 19.6065 hc 1 MOL 0.015500 + 13 H8 19.8406 18.4152 19.6624 hc 1 MOL 0.015500 + 14 C4 18.6617 19.6103 21.0107 c3 1 MOL -0.010500 + 15 H9 18.2130 20.6016 21.0267 hc 1 MOL 0.015600 + 16 H10 17.8417 18.8985 21.0824 hc 1 MOL 0.015600 + 17 C5 19.5805 19.4498 22.2241 c3 1 MOL 0.025100 + 18 H11 20.4001 20.1606 22.1513 hc 1 MOL 0.015400 + 19 H12 20.0292 18.4594 22.2070 hc 1 MOL 0.015400 + 20 C6 18.8464 19.6532 23.5486 c3 1 MOL -0.101600 + 21 H13 18.4164 20.6481 23.6113 hc 1 MOL 0.033800 + 22 H14 19.5227 19.5332 24.3879 hc 1 MOL 0.033800 + 23 H15 18.0425 18.9333 23.6674 hc 1 MOL 0.033800 @BOND 1 1 5 1 2 5 8 1 diff --git a/input_files/cd-set1/mol2/guest-3.mol2 b/input_files/cd-set1/mol2/guest-3.mol2 index d06ae28..537debe 100644 --- a/input_files/cd-set1/mol2/guest-3.mol2 +++ b/input_files/cd-set1/mol2/guest-3.mol2 @@ -6,35 +6,35 @@ USER_CHARGES @ATOM - 1 C1 5.1550 -0.3740 0.0000 c3 1 MOL -0.078700 - 2 H3 5.2000 -1.0130 -0.8770 hc 1 MOL 0.023300 - 3 H4 6.0430 0.2490 0.0000 hc 1 MOL 0.023300 - 4 H5 5.2000 -1.0130 0.8770 hc 1 MOL 0.023300 - 5 C2 3.8860 0.4770 -0.0000 c3 1 MOL 0.024700 - 6 H6 3.8880 1.1290 -0.8710 hc 1 MOL 0.006200 - 7 H7 3.8880 1.1290 0.8710 hc 1 MOL 0.006200 - 8 C3 2.6070 -0.3630 0.0000 c3 1 MOL -0.006700 - 9 H8 2.6060 -1.0160 -0.8710 hc 1 MOL 0.008100 - 10 H9 2.6060 -1.0160 0.8710 hc 1 MOL 0.008100 - 11 C4 1.3330 0.4840 -0.0000 c3 1 MOL -0.000300 - 12 H10 1.3330 1.1350 -0.8710 hc 1 MOL 0.005400 - 13 H11 1.3330 1.1350 0.8710 hc 1 MOL 0.005400 - 14 C5 0.0570 -0.3600 -0.0000 c3 1 MOL 0.014200 - 15 H12 0.0530 -1.0110 -0.8720 hc 1 MOL 0.005400 - 16 H13 0.0530 -1.0110 0.8720 hc 1 MOL 0.005400 - 17 C6 -1.2150 0.4920 0.0000 c3 1 MOL -0.006000 - 18 H14 -1.2170 1.1410 -0.8730 hc 1 MOL 0.016300 - 19 H15 -1.2170 1.1410 0.8730 hc 1 MOL 0.016300 - 20 C7 -2.4880 -0.3630 -0.0000 c3 1 MOL -0.017900 - 21 H16 -2.4940 -1.0070 -0.8760 hc 1 MOL 0.031300 - 22 H17 -2.4940 -1.0070 0.8760 hc 1 MOL 0.031300 - 23 C8 -3.7360 0.5080 0.0000 c3 1 MOL 0.049600 - 24 H18 -3.8060 1.1310 -0.8800 hx 1 MOL 0.091400 - 25 H19 -3.8060 1.1310 0.8800 hx 1 MOL 0.091400 - 26 N1 -4.9850 -0.3580 0.0000 n4 1 MOL -0.324100 - 27 H1 -5.0150 -0.9580 -0.8140 hn 1 MOL 0.315700 - 28 H2 -5.8320 0.1950 0.0000 hn 1 MOL 0.315700 - 29 HN11 -5.0150 -0.9580 0.8140 hn 1 MOL 0.315700 + 1 C1 18.8908 19.8530 23.7380 c3 1 MOL -0.078700 + 2 H3 17.8421 19.5709 23.7265 hc 1 MOL 0.023300 + 3 H4 19.3196 19.4904 24.6660 hc 1 MOL 0.023300 + 4 H5 18.9409 20.9378 23.7528 hc 1 MOL 0.023300 + 5 C2 19.6308 19.2813 22.5297 c3 1 MOL 0.024700 + 6 H6 19.5916 18.1945 22.5627 hc 1 MOL 0.006200 + 7 H7 20.6829 19.5520 22.5889 hc 1 MOL 0.006200 + 8 C3 19.0577 19.7677 21.1969 c3 1 MOL -0.006700 + 9 H8 18.0047 19.4976 21.1386 hc 1 MOL 0.008100 + 10 H9 19.0960 20.8552 21.1647 hc 1 MOL 0.008100 + 11 C4 19.7949 19.1984 19.9833 c3 1 MOL -0.000300 + 12 H10 19.7551 18.1122 20.0143 hc 1 MOL 0.005400 + 13 H11 20.8464 19.4697 20.0404 hc 1 MOL 0.005400 + 14 C5 19.2185 19.6874 18.6532 c3 1 MOL 0.014200 + 15 H12 18.1666 19.4152 18.5921 hc 1 MOL 0.005400 + 16 H13 19.2592 20.7743 18.6182 hc 1 MOL 0.005400 + 17 C6 19.9595 19.1150 17.4420 c3 1 MOL -0.006000 + 18 H14 19.9169 18.0284 17.4708 hc 1 MOL 0.016300 + 19 H15 21.0108 19.3891 17.4970 hc 1 MOL 0.016300 + 20 C7 19.3743 19.6110 16.1141 c3 1 MOL -0.017900 + 21 H16 18.3255 19.3312 16.0514 hc 1 MOL 0.031300 + 22 H17 19.4231 20.6966 16.0777 hc 1 MOL 0.031300 + 23 C8 20.1286 19.0274 14.9281 c3 1 MOL 0.049600 + 24 H18 20.0657 17.9496 14.8873 hx 1 MOL 0.091400 + 25 H19 21.1683 19.3211 14.9137 hx 1 MOL 0.091400 + 26 N1 19.5334 19.5311 13.6235 n4 1 MOL -0.324100 + 27 H1 18.5591 19.2713 13.5407 hn 1 MOL 0.315700 + 28 H2 20.0157 19.1589 12.8160 hn 1 MOL 0.315700 + 29 HN11 19.5790 20.5400 13.5651 hn 1 MOL 0.315700 @BOND 1 1 5 1 2 5 8 1 diff --git a/input_files/cd-set1/mol2/guest-4.mol2 b/input_files/cd-set1/mol2/guest-4.mol2 index b1ea754..4676f62 100644 --- a/input_files/cd-set1/mol2/guest-4.mol2 +++ b/input_files/cd-set1/mol2/guest-4.mol2 @@ -6,22 +6,22 @@ USER_CHARGES @ATOM - 1 C1 1.4680 0.7940 0.0590 c3 1 MOL 0.011900 - 2 H2 2.1400 1.2440 -0.6620 hc 1 MOL -0.000700 - 3 H3 1.7840 1.1400 1.0380 hc 1 MOL -0.000700 - 4 C2 1.4940 -0.7600 0.0050 c3 1 MOL 0.011900 - 5 H4 2.0890 -1.1240 -0.8240 hc 1 MOL -0.000700 - 6 H5 1.9400 -1.1640 0.9070 hc 1 MOL -0.000700 - 7 C3 0.0220 -1.2020 -0.1290 c3 1 MOL -0.131400 - 8 H6 -0.2060 -2.1070 0.4220 hc 1 MOL 0.052500 - 9 H7 -0.2370 -1.3800 -1.1680 hc 1 MOL 0.052500 - 10 C4 -0.7880 -0.0030 0.3500 c3 1 MOL 0.348600 - 11 H8 -0.7810 0.0270 1.4400 h1 1 MOL -0.015500 - 12 C5 0.0040 1.1860 -0.1930 c3 1 MOL -0.131400 - 13 H9 -0.1990 1.2660 -1.2580 hc 1 MOL 0.052500 - 14 H10 -0.2680 2.1320 0.2670 hc 1 MOL 0.052500 - 15 O1 -2.1070 -0.0940 -0.1160 oh 1 MOL -0.729500 - 16 H1 -2.6110 0.6360 0.2150 ho 1 MOL 0.428200 + 1 C1 19.9458 20.0049 20.8963 c3 1 MOL 0.011900 + 2 H2 20.8606 19.7309 21.4081 hc 1 MOL -0.000700 + 3 H3 19.4596 20.7579 21.5083 hc 1 MOL -0.000700 + 4 C2 18.9973 18.7906 20.6855 c3 1 MOL 0.011900 + 5 H4 19.4652 17.8587 20.9793 hc 1 MOL -0.000700 + 6 H5 18.1059 18.8947 21.2941 hc 1 MOL -0.000700 + 7 C3 18.6434 18.7876 19.1839 c3 1 MOL -0.131400 + 8 H6 17.6196 18.4930 18.9850 hc 1 MOL 0.052500 + 9 H7 19.2893 18.1101 18.6341 hc 1 MOL 0.052500 + 10 C4 18.9497 20.2036 18.7105 c3 1 MOL 0.348600 + 11 H8 18.1409 20.8696 19.0127 h1 1 MOL -0.015500 + 12 C5 20.2153 20.5604 19.4894 c3 1 MOL -0.131400 + 13 H9 21.0522 20.0470 19.0228 hc 1 MOL 0.052500 + 14 H10 20.4377 21.6239 19.4877 hc 1 MOL 0.052500 + 15 O1 19.0905 20.2268 17.3159 oh 1 MOL -0.729500 + 16 H1 19.2457 21.1153 17.0279 ho 1 MOL 0.428200 @BOND 1 1 4 1 2 1 12 1 diff --git a/input_files/cd-set1/mol2/guest-5.mol2 b/input_files/cd-set1/mol2/guest-5.mol2 index b9bfb57..39e7453 100644 --- a/input_files/cd-set1/mol2/guest-5.mol2 +++ b/input_files/cd-set1/mol2/guest-5.mol2 @@ -6,28 +6,28 @@ USER_CHARGES @ATOM - 1 C1 1.8710 -0.7230 -0.1910 c3 1 MOL -0.024800 - 2 H2 2.5200 -1.1990 0.5400 hc 1 MOL 0.009500 - 3 H3 2.3860 -0.8120 -1.1450 hc 1 MOL 0.009500 - 4 C2 1.7550 0.7650 0.1800 c3 1 MOL -0.024800 - 5 H4 1.7250 0.8670 1.2630 hc 1 MOL 0.009500 - 6 H5 2.6710 1.2570 -0.1340 hc 1 MOL 0.009500 - 7 C3 0.5510 1.5170 -0.4020 c3 1 MOL 0.013500 - 8 H6 0.3820 1.2220 -1.4370 hc 1 MOL 0.004800 - 9 H7 0.7900 2.5760 -0.4400 hc 1 MOL 0.004800 - 10 C4 -0.7300 1.3680 0.4320 c3 1 MOL -0.079700 - 11 H8 -0.4930 1.6240 1.4620 hc 1 MOL 0.022200 - 12 H9 -1.4680 2.0910 0.0950 hc 1 MOL 0.022200 - 13 C5 -1.4170 -0.0000 0.4190 c3 1 MOL 0.237000 - 14 H10 -2.1990 0.0320 1.1680 h1 1 MOL 0.059700 - 15 C6 -0.5190 -1.2000 0.7530 c3 1 MOL -0.079700 - 16 H11 -0.0670 -1.0520 1.7310 hc 1 MOL 0.022200 - 17 H12 -1.1760 -2.0590 0.8420 hc 1 MOL 0.022200 - 18 C7 0.5600 -1.5210 -0.2910 c3 1 MOL 0.013500 - 19 H13 0.8100 -2.5760 -0.2190 hc 1 MOL 0.004800 - 20 H14 0.1350 -1.4050 -1.2830 hc 1 MOL 0.004800 - 21 O1 -2.1130 -0.2130 -0.7900 oh 1 MOL -0.681400 - 22 H1 -1.5320 -0.0900 -1.5260 ho 1 MOL 0.420700 + 1 C1 18.7685 19.1808 20.0457 c3 1 MOL -0.024800 + 2 H2 18.1988 19.7803 20.7515 hc 1 MOL 0.009500 + 3 H3 18.8101 18.1815 20.4735 hc 1 MOL 0.009500 + 4 C2 20.1925 19.7579 19.9790 c3 1 MOL -0.024800 + 5 H4 20.1471 20.8431 20.0458 hc 1 MOL 0.009500 + 6 H5 20.7236 19.4329 20.8689 hc 1 MOL 0.009500 + 7 C3 21.0148 19.3920 18.7365 c3 1 MOL 0.013500 + 8 H6 20.8623 18.3459 18.4736 hc 1 MOL 0.004800 + 9 H7 22.0695 19.4761 18.9826 hc 1 MOL 0.004800 + 10 C4 20.7528 20.3089 17.5326 c3 1 MOL -0.079700 + 11 H8 20.8674 21.3388 17.8624 hc 1 MOL 0.022200 + 12 H9 21.5138 20.1395 16.7756 hc 1 MOL 0.022200 + 13 C5 19.3983 20.1727 16.8324 c3 1 MOL 0.237000 + 14 H10 19.3277 20.9858 16.1200 h1 1 MOL 0.059700 + 15 C6 18.1652 20.2607 17.7434 c3 1 MOL -0.079700 + 16 H11 18.1801 21.2056 18.2815 hc 1 MOL 0.022200 + 17 H12 17.3013 20.2911 17.0876 hc 1 MOL 0.022200 + 18 C7 17.9898 19.0911 18.7225 c3 1 MOL 0.013500 + 19 H13 16.9350 18.9977 18.9664 hc 1 MOL 0.004800 + 20 H14 18.2383 18.1656 18.2128 hc 1 MOL 0.004800 + 21 O1 19.3499 19.0128 16.0301 oh 1 MOL -0.681400 + 22 H1 19.5720 18.2514 16.5451 ho 1 MOL 0.420700 @BOND 1 1 4 1 2 1 18 1 diff --git a/input_files/cd-set1/mol2/guest-6.mol2 b/input_files/cd-set1/mol2/guest-6.mol2 index ec1da4b..a98cd67 100644 --- a/input_files/cd-set1/mol2/guest-6.mol2 +++ b/input_files/cd-set1/mol2/guest-6.mol2 @@ -6,19 +6,19 @@ USER_CHARGES @ATOM - 1 C1 1.2970 0.0120 -0.0000 c 1 MOL 0.824200 - 2 O1 1.3810 1.2430 0.0000 o 1 MOL -0.830600 - 3 O2 2.1940 -0.8360 -0.0000 o 1 MOL -0.830600 - 4 C2 -0.1430 -0.5810 0.0000 c3 1 MOL -0.039200 - 5 H1 -0.2290 -1.2360 0.8670 hc 1 MOL -0.032100 - 6 H2 -0.2290 -1.2360 -0.8670 hc 1 MOL -0.032100 - 7 C3 -1.2730 0.4440 0.0000 c3 1 MOL 0.104300 - 8 H3 -1.1650 1.0920 0.8640 hc 1 MOL -0.025100 - 9 H4 -1.1650 1.0920 -0.8640 hc 1 MOL -0.025100 - 10 C4 -2.6670 -0.1900 -0.0000 c3 1 MOL -0.089100 - 11 H5 -2.8150 -0.8190 0.8760 hc 1 MOL -0.008200 - 12 H6 -3.4550 0.5620 0.0000 hc 1 MOL -0.008200 - 13 H7 -2.8150 -0.8190 -0.8760 hc 1 MOL -0.008200 + 1 C1 19.3030 19.4079 18.1987 c 1 MOL 0.824200 + 2 O1 19.9791 20.3849 17.8659 o 1 MOL -0.830600 + 3 O2 18.7278 18.5743 17.4931 o 1 MOL -0.830600 + 4 C2 19.1378 19.1727 19.7293 c3 1 MOL -0.039200 + 5 H1 19.4959 18.1667 19.9480 hc 1 MOL -0.032100 + 6 H2 18.0697 19.1530 19.9456 hc 1 MOL -0.032100 + 7 C3 19.8384 20.1881 20.6270 c3 1 MOL 0.104300 + 8 H3 20.8976 20.2002 20.3905 hc 1 MOL -0.025100 + 9 H4 19.4763 21.1830 20.3881 hc 1 MOL -0.025100 + 10 C4 19.6450 19.9121 22.1208 c3 1 MOL -0.089100 + 11 H5 20.0321 18.9324 22.3950 hc 1 MOL -0.008200 + 12 H6 20.1543 20.6501 22.7392 hc 1 MOL -0.008200 + 13 H7 18.5911 19.9288 22.3926 hc 1 MOL -0.008200 @BOND 1 1 2 1 2 1 3 1 diff --git a/input_files/cd-set1/mol2/guest-7.mol2 b/input_files/cd-set1/mol2/guest-7.mol2 index 223267c..4428111 100644 --- a/input_files/cd-set1/mol2/guest-7.mol2 +++ b/input_files/cd-set1/mol2/guest-7.mol2 @@ -6,25 +6,25 @@ USER_CHARGES @ATOM - 1 C1 2.4830 0.0400 -0.0000 c 1 MOL 0.846400 - 2 O1 3.4360 -0.7440 0.0000 o 1 MOL -0.835900 - 3 O2 2.4810 1.2740 -0.0000 o 1 MOL -0.835900 - 4 C2 1.0880 -0.6520 -0.0000 c3 1 MOL -0.026400 - 5 H1 1.0480 -1.3110 0.8670 hc 1 MOL -0.042500 - 6 H2 1.0480 -1.3110 -0.8670 hc 1 MOL -0.042500 - 7 C3 -0.1090 0.2940 0.0000 c3 1 MOL 0.019000 - 8 H3 -0.0430 0.9480 0.8650 hc 1 MOL -0.007800 - 9 H4 -0.0430 0.9480 -0.8650 hc 1 MOL -0.007800 - 10 C4 -1.4610 -0.4260 -0.0000 c3 1 MOL 0.010000 - 11 H5 -1.5270 -1.0800 0.8700 hc 1 MOL -0.011500 - 12 H6 -1.5270 -1.0800 -0.8700 hc 1 MOL -0.011500 - 13 C5 -2.6620 0.5230 0.0000 c3 1 MOL 0.036100 - 14 H7 -2.6040 1.1750 0.8700 hc 1 MOL -0.011900 - 15 H8 -2.6040 1.1750 -0.8700 hc 1 MOL -0.011900 - 16 C6 -4.0090 -0.2010 -0.0000 c3 1 MOL -0.069200 - 17 H9 -4.1120 -0.8360 0.8760 hc 1 MOL 0.001100 - 18 H10 -4.8410 0.5000 0.0000 hc 1 MOL 0.001100 - 19 H11 -4.1120 -0.8360 -0.8770 hc 1 MOL 0.001100 + 1 C1 19.5688 20.4377 16.9029 c 1 MOL 0.846400 + 2 O1 18.8521 20.5135 15.9011 o 1 MOL -0.835900 + 3 O2 20.7836 20.6230 17.0155 o 1 MOL -0.835900 + 4 C2 18.8067 20.0500 18.2043 c3 1 MOL -0.026400 + 5 H1 18.2989 19.1039 18.0184 hc 1 MOL -0.042500 + 6 H2 18.0122 20.7815 18.3503 hc 1 MOL -0.042500 + 7 C3 19.6687 19.9490 19.4591 c3 1 MOL 0.019000 + 8 H3 20.4594 19.2240 19.2876 hc 1 MOL -0.007800 + 9 H4 20.1734 20.8977 19.6188 hc 1 MOL -0.007800 + 10 C4 18.8815 19.5658 20.7160 c3 1 MOL 0.010000 + 11 H5 18.3776 18.6123 20.5553 hc 1 MOL -0.011500 + 12 H6 18.0900 20.2957 20.8884 hc 1 MOL -0.011500 + 13 C5 19.7462 19.4645 21.9749 c3 1 MOL 0.036100 + 14 H7 20.5353 18.7327 21.8101 hc 1 MOL -0.011900 + 15 H8 20.2477 20.4161 22.1432 hc 1 MOL -0.011900 + 16 C6 18.9554 19.0817 23.2266 c3 1 MOL -0.069200 + 17 H9 18.4691 18.1177 23.1026 hc 1 MOL 0.001100 + 18 H10 19.5973 19.0181 24.1026 hc 1 MOL 0.001100 + 19 H11 18.1793 19.8137 23.4382 hc 1 MOL 0.001100 @BOND 1 1 2 1 2 1 3 1 diff --git a/input_files/cd-set1/mol2/guest-8.mol2 b/input_files/cd-set1/mol2/guest-8.mol2 index a50d53e..1067468 100644 --- a/input_files/cd-set1/mol2/guest-8.mol2 +++ b/input_files/cd-set1/mol2/guest-8.mol2 @@ -6,31 +6,31 @@ USER_CHARGES @ATOM - 1 C1 3.7070 0.0720 0.0000 c 1 MOL 0.845400 - 2 O1 3.6660 1.3060 0.0000 o 1 MOL -0.834900 - 3 O2 4.6840 -0.6810 -0.0000 o 1 MOL -0.834900 - 4 C2 2.3340 -0.6630 0.0000 c3 1 MOL -0.050300 - 5 H1 2.3150 -1.3230 0.8670 hc 1 MOL -0.034900 - 6 H2 2.3150 -1.3230 -0.8670 hc 1 MOL -0.034900 - 7 C3 1.1080 0.2450 -0.0000 c3 1 MOL 0.052300 - 8 H3 1.1530 0.9000 0.8650 hc 1 MOL -0.012300 - 9 H4 1.1530 0.9000 -0.8650 hc 1 MOL -0.012300 - 10 C4 -0.2200 -0.5180 0.0000 c3 1 MOL 0.006800 - 11 H5 -0.2650 -1.1740 0.8700 hc 1 MOL -0.020500 - 12 H6 -0.2650 -1.1740 -0.8700 hc 1 MOL -0.020500 - 13 C5 -1.4500 0.3940 -0.0000 c3 1 MOL -0.002700 - 14 H7 -1.4100 1.0480 0.8700 hc 1 MOL -0.010600 - 15 H8 -1.4100 1.0480 -0.8700 hc 1 MOL -0.010600 - 16 C6 -2.7790 -0.3650 0.0000 c3 1 MOL 0.019400 - 17 H9 -2.8210 -1.0180 0.8710 hc 1 MOL -0.008000 - 18 H10 -2.8210 -1.0180 -0.8710 hc 1 MOL -0.008000 - 19 C7 -4.0060 0.5500 -0.0000 c3 1 MOL 0.051400 - 20 H11 -3.9680 1.2020 0.8700 hc 1 MOL -0.011800 - 21 H12 -3.9680 1.2020 -0.8700 hc 1 MOL -0.011800 - 22 C8 -5.3290 -0.2170 0.0000 c3 1 MOL -0.082100 - 23 H13 -5.4120 -0.8540 0.8770 hc 1 MOL 0.008600 - 24 H14 -6.1800 0.4580 -0.0000 hc 1 MOL 0.008600 - 25 H15 -5.4120 -0.8540 -0.8770 hc 1 MOL 0.008600 + 1 C1 19.6331 20.1808 15.3503 c 1 MOL 0.845400 + 2 O1 19.5416 21.4031 15.4990 o 1 MOL -0.834900 + 3 O2 19.6977 19.5191 14.3113 o 1 MOL -0.834900 + 4 C2 19.6749 19.3293 16.6536 c3 1 MOL -0.050300 + 5 H1 20.5881 18.7351 16.6283 hc 1 MOL -0.034900 + 6 H2 18.8589 18.6089 16.6013 hc 1 MOL -0.034900 + 7 C3 19.5967 20.1230 17.9541 c3 1 MOL 0.052300 + 8 H3 20.4113 20.8407 17.9800 hc 1 MOL -0.012300 + 9 H4 18.6861 20.7147 17.9531 hc 1 MOL -0.012300 + 10 C4 19.6409 19.2477 19.2101 c3 1 MOL 0.006800 + 11 H5 20.5566 18.6554 19.2111 hc 1 MOL -0.020500 + 12 H6 18.8214 18.5287 19.1840 hc 1 MOL -0.020500 + 13 C5 19.5623 20.0450 20.5150 c3 1 MOL -0.002700 + 14 H7 20.3820 20.7616 20.5459 hc 1 MOL -0.010600 + 15 H8 18.6468 20.6349 20.5188 hc 1 MOL -0.010600 + 16 C6 19.6063 19.1736 21.7724 c3 1 MOL 0.019400 + 17 H9 20.5228 18.5846 21.7707 hc 1 MOL -0.008000 + 18 H10 18.7856 18.4578 21.7436 hc 1 MOL -0.008000 + 19 C7 19.5275 19.9742 23.0746 c3 1 MOL 0.051400 + 20 H11 20.3473 20.6886 23.1073 hc 1 MOL -0.011800 + 21 H12 18.6121 20.5619 23.0802 hc 1 MOL -0.011800 + 22 C8 19.5722 19.0953 24.3253 c3 1 MOL -0.082100 + 23 H13 20.4930 18.5190 24.3659 hc 1 MOL 0.008600 + 24 H14 19.5145 19.6907 25.2319 hc 1 MOL 0.008600 + 25 H15 18.7439 18.3913 24.3386 hc 1 MOL 0.008600 @BOND 1 1 2 1 2 1 3 1 diff --git a/input_files/cd-set1/mol2/guest-s10.mol2 b/input_files/cd-set1/mol2/guest-s10.mol2 index 21f566c..3a5b680 100644 --- a/input_files/cd-set1/mol2/guest-s10.mol2 +++ b/input_files/cd-set1/mol2/guest-s10.mol2 @@ -6,26 +6,26 @@ USER_CHARGES @ATOM - 1 N1 -1.5470 -1.2090 -0.2670 n4 1 MOL -0.365600 - 2 H1 -1.2650 -2.0480 0.2210 hn 1 MOL 0.320800 - 3 H2 -1.1250 -1.2380 -1.1850 hn 1 MOL 0.320800 - 4 HN11 -2.5480 -1.2540 -0.3940 hn 1 MOL 0.320800 - 5 C1 -1.1330 0.0540 0.4960 c3 1 MOL 0.138700 - 6 H3 -1.6590 -0.0290 1.4370 hx 1 MOL 0.084200 - 7 C2 -1.6440 1.2600 -0.2790 c3 1 MOL -0.239300 - 8 H4 -1.2250 1.3140 -1.2770 hc 1 MOL 0.109100 - 9 H5 -1.3620 2.1620 0.2490 hc 1 MOL 0.109100 - 10 H6 -2.7260 1.2520 -0.3570 hc 1 MOL 0.109100 - 11 C3 0.3750 0.0060 0.7570 c3 1 MOL -0.285100 - 12 H7 0.5950 0.8540 1.3980 hc 1 MOL 0.129400 - 13 H8 0.5990 -0.8780 1.3500 hc 1 MOL 0.129400 - 14 C4 1.2900 0.0500 -0.4730 c3 1 MOL 0.030200 - 15 H9 1.1070 0.9550 -1.0440 hc 1 MOL 0.019800 - 16 H10 1.0840 -0.7870 -1.1400 hc 1 MOL 0.019800 - 17 C5 2.7660 -0.0030 -0.0760 c3 1 MOL -0.067600 - 18 H11 3.0290 0.8390 0.5550 hc 1 MOL 0.038800 - 19 H12 3.3990 0.0310 -0.9550 hc 1 MOL 0.038800 - 20 H13 2.9970 -0.9140 0.4670 hc 1 MOL 0.038800 + 1 N1 20.6747 19.8911 17.0892 n4 1 MOL -0.365600 + 2 H1 21.4891 19.3639 17.3725 hn 1 MOL 0.320800 + 3 H2 20.7363 20.7997 17.5276 hn 1 MOL 0.320800 + 4 HN11 20.7374 20.0332 16.0912 hn 1 MOL 0.320800 + 5 C1 19.3761 19.1743 17.4747 c3 1 MOL 0.138700 + 6 H3 19.4267 18.2398 16.9332 hx 1 MOL 0.084200 + 7 C2 18.2097 20.0074 16.9632 c3 1 MOL -0.239300 + 8 H4 18.1918 20.9995 17.3991 hc 1 MOL 0.109100 + 9 H5 17.2831 19.5126 17.2252 hc 1 MOL 0.109100 + 10 H6 18.2345 20.1035 15.8829 hc 1 MOL 0.109100 + 11 C3 19.3943 18.8858 18.9783 c3 1 MOL -0.285100 + 12 H7 18.5178 18.2769 19.1770 hc 1 MOL 0.129400 + 13 H8 20.2501 18.2528 19.2023 hc 1 MOL 0.129400 + 14 C4 19.3897 20.1007 19.9143 c3 1 MOL 0.030200 + 15 H9 18.5115 20.7119 19.7307 hc 1 MOL 0.019800 + 16 H10 20.2561 20.7357 19.7300 hc 1 MOL 0.019800 + 17 C5 19.4077 19.6766 21.3836 c3 1 MOL -0.067600 + 18 H11 18.5371 19.0768 21.6254 hc 1 MOL 0.038800 + 19 H12 19.4022 20.5453 22.0315 hc 1 MOL 0.038800 + 20 H13 20.2925 19.0923 21.6157 hc 1 MOL 0.038800 @BOND 1 1 5 1 2 5 7 1 diff --git a/input_files/cd-set1/mol2/guest-s11.mol2 b/input_files/cd-set1/mol2/guest-s11.mol2 index 50da465..9a33d8f 100644 --- a/input_files/cd-set1/mol2/guest-s11.mol2 +++ b/input_files/cd-set1/mol2/guest-s11.mol2 @@ -6,26 +6,26 @@ USER_CHARGES @ATOM - 1 N1 3.1040 -0.2030 0.0000 n4 1 MOL -0.304200 - 2 H1 3.1760 -0.7980 0.8140 hn 1 MOL 0.310400 - 3 H2 3.1760 -0.7980 -0.8140 hn 1 MOL 0.310400 - 4 HN11 3.9090 0.4090 -0.0000 hn 1 MOL 0.310400 - 5 C1 1.7980 0.5750 -0.0000 c3 1 MOL 0.059700 - 6 H3 1.8240 1.2010 -0.8800 hx 1 MOL 0.088300 - 7 H4 1.8240 1.2010 0.8800 hx 1 MOL 0.088300 - 8 C2 0.6130 -0.3800 0.0000 c3 1 MOL -0.028800 - 9 H5 0.6630 -1.0220 -0.8760 hc 1 MOL 0.033500 - 10 H6 0.6630 -1.0220 0.8760 hc 1 MOL 0.033500 - 11 C3 -0.7170 0.3850 0.0000 c3 1 MOL -0.033100 - 12 H7 -0.7600 1.0320 -0.8730 hc 1 MOL 0.027700 - 13 H8 -0.7600 1.0320 0.8730 hc 1 MOL 0.027700 - 14 C4 -1.9270 -0.5530 -0.0000 c3 1 MOL 0.016500 - 15 H9 -1.8790 -1.2010 -0.8720 hc 1 MOL 0.019500 - 16 H10 -1.8790 -1.2010 0.8720 hc 1 MOL 0.019500 - 17 C5 -3.2520 0.2060 0.0000 c3 1 MOL -0.084900 - 18 H11 -3.3440 0.8380 -0.8780 hc 1 MOL 0.035200 - 19 H12 -4.0890 -0.4840 0.0000 hc 1 MOL 0.035200 - 20 H13 -3.3440 0.8380 0.8780 hc 1 MOL 0.035200 + 1 N1 19.7061 18.7907 16.5147 n4 1 MOL -0.304200 + 2 H1 20.7093 18.9139 16.4976 hn 1 MOL 0.310400 + 3 H2 19.5266 17.7975 16.5696 hn 1 MOL 0.310400 + 4 HN11 19.3459 19.1150 15.6272 hn 1 MOL 0.310400 + 5 C1 19.0802 19.5293 17.6867 c3 1 MOL 0.059700 + 6 H3 18.0150 19.3693 17.6053 hx 1 MOL 0.088300 + 7 H4 19.2936 20.5763 17.5274 hx 1 MOL 0.088300 + 8 C2 19.6474 19.0133 19.0013 c3 1 MOL -0.028800 + 9 H5 19.4534 17.9470 19.0878 hc 1 MOL 0.033500 + 10 H6 20.7261 19.1485 19.0103 hc 1 MOL 0.033500 + 11 C3 19.0286 19.7460 20.1990 c3 1 MOL -0.033100 + 12 H7 17.9492 19.6154 20.1822 hc 1 MOL 0.027700 + 13 H8 19.2176 20.8127 20.1050 hc 1 MOL 0.027700 + 14 C4 19.5824 19.2455 21.5358 c3 1 MOL 0.016500 + 15 H9 19.3952 18.1780 21.6249 hc 1 MOL 0.019500 + 16 H10 20.6622 19.3740 21.5478 hc 1 MOL 0.019500 + 17 C5 18.9681 19.9732 22.7294 c3 1 MOL -0.084900 + 18 H11 17.8917 19.8354 22.7635 hc 1 MOL 0.035200 + 19 H12 19.3793 19.5977 23.6603 hc 1 MOL 0.035200 + 20 H13 19.1674 21.0396 22.6859 hc 1 MOL 0.035200 @BOND 1 1 5 1 2 5 8 1 diff --git a/input_files/cd-set1/mol2/guest-s12.mol2 b/input_files/cd-set1/mol2/guest-s12.mol2 index 6de3d09..d36c1fa 100644 --- a/input_files/cd-set1/mol2/guest-s12.mol2 +++ b/input_files/cd-set1/mol2/guest-s12.mol2 @@ -6,32 +6,32 @@ USER_CHARGES @ATOM - 1 N1 3.0880 -0.4930 -0.0000 n4 1 MOL -0.045100 - 2 H1 3.0460 -1.1040 -0.8030 hn 1 MOL 0.263800 - 3 H18 3.0460 -1.1040 0.8030 hn 1 MOL 0.263800 - 4 C1 1.8680 0.3960 0.0000 c3 1 MOL -0.021600 - 5 H2 1.9470 1.0200 -0.8790 hx 1 MOL 0.094300 - 6 H3 1.9470 1.0200 0.8790 hx 1 MOL 0.094300 - 7 C2 0.5900 -0.4320 -0.0000 c3 1 MOL -0.021500 - 8 H4 0.5730 -1.0780 -0.8750 hc 1 MOL 0.020200 - 9 H5 0.5730 -1.0780 0.8750 hc 1 MOL 0.020200 - 10 C3 -0.6560 0.4620 0.0000 c3 1 MOL 0.019000 - 11 H6 -0.6330 1.1100 -0.8720 hc 1 MOL 0.011400 - 12 H7 -0.6330 1.1100 0.8720 hc 1 MOL 0.011400 - 13 C4 -1.9550 -0.3480 0.0000 c3 1 MOL -0.016500 - 14 H8 -1.9730 -0.9990 -0.8720 hc 1 MOL 0.017600 - 15 H9 -1.9730 -0.9990 0.8720 hc 1 MOL 0.017600 - 16 C5 -3.2040 0.5360 -0.0000 c3 1 MOL 0.018200 - 17 H10 -3.1840 1.1870 -0.8710 hc 1 MOL 0.014000 - 18 H11 -3.1840 1.1870 0.8710 hc 1 MOL 0.014000 - 19 C6 -4.4990 -0.2750 0.0000 c3 1 MOL -0.092900 - 20 H12 -4.5650 -0.9110 -0.8780 hc 1 MOL 0.031500 - 21 H13 -5.3640 0.3780 -0.0000 hc 1 MOL 0.031500 - 22 H14 -4.5650 -0.9110 0.8780 hc 1 MOL 0.031500 - 23 C7 4.3960 0.2320 0.0000 c3 1 MOL -0.142700 - 24 H15 4.4460 0.8470 0.8850 hx 1 MOL 0.122000 - 25 H16 5.1970 -0.4910 0.0000 hx 1 MOL 0.122000 - 26 H17 4.4460 0.8470 -0.8850 hx 1 MOL 0.122000 + 1 N1 19.5849 19.2743 15.7173 n4 1 MOL -0.045100 + 2 H1 18.7812 19.8775 15.6170 hn 1 MOL 0.263800 + 3 H18 19.2128 18.3358 15.7437 hn 1 MOL 0.263800 + 4 C1 20.2543 19.5703 17.0376 c3 1 MOL -0.021600 + 5 H2 20.6237 20.5839 16.9702 hx 1 MOL 0.094300 + 6 H3 21.0962 18.8963 17.1090 hx 1 MOL 0.094300 + 7 C2 19.2804 19.3927 18.1946 c3 1 MOL -0.021500 + 8 H4 18.4276 20.0543 18.0594 hc 1 MOL 0.020200 + 9 H5 18.8980 18.3744 18.1975 hc 1 MOL 0.020200 + 10 C3 19.9507 19.6912 19.5412 c3 1 MOL 0.019000 + 11 H6 20.3367 20.7069 19.5329 hc 1 MOL 0.011400 + 12 H7 20.8055 19.0328 19.6705 hc 1 MOL 0.011400 + 13 C4 18.9909 19.5194 20.7213 c3 1 MOL -0.016500 + 14 H8 18.1340 20.1768 20.5867 hc 1 MOL 0.017600 + 15 H9 18.6028 18.5026 20.7243 hc 1 MOL 0.017600 + 16 C5 19.6513 19.8152 22.0696 c3 1 MOL 0.018200 + 17 H10 20.0400 20.8310 22.0647 hc 1 MOL 0.014000 + 18 H11 20.5082 19.1587 22.2022 hc 1 MOL 0.014000 + 19 C6 18.6911 19.6430 23.2456 c3 1 MOL -0.092900 + 20 H12 17.8399 20.3123 23.1599 hc 1 MOL 0.031500 + 21 H13 19.1873 19.8592 24.1846 hc 1 MOL 0.031500 + 22 H14 18.3119 18.6266 23.2985 hc 1 MOL 0.031500 + 23 C7 20.4651 19.4222 14.5174 c3 1 MOL -0.142700 + 24 H15 21.2959 18.7410 14.6168 hx 1 MOL 0.122000 + 25 H16 19.8930 19.1892 13.6327 hx 1 MOL 0.122000 + 26 H17 20.8201 20.4401 14.4771 hx 1 MOL 0.122000 @BOND 1 1 4 1 2 1 23 1 diff --git a/input_files/cd-set1/mol2/guest-s13.mol2 b/input_files/cd-set1/mol2/guest-s13.mol2 index 252861b..cdaee57 100644 --- a/input_files/cd-set1/mol2/guest-s13.mol2 +++ b/input_files/cd-set1/mol2/guest-s13.mol2 @@ -6,32 +6,32 @@ USER_CHARGES @ATOM - 1 C1 4.2190 -0.2200 0.1490 c3 1 MOL -0.100400 - 2 H3 5.0620 0.4080 -0.1160 hc 1 MOL 0.034000 - 3 H4 4.2750 -0.4180 1.2140 hc 1 MOL 0.034000 - 4 H5 4.3340 -1.1650 -0.3730 hc 1 MOL 0.034000 - 5 C2 2.8990 0.4580 -0.2200 c3 1 MOL 0.023600 - 6 H6 2.8880 0.6730 -1.2860 hc 1 MOL 0.013700 - 7 H7 2.8310 1.4170 0.2890 hc 1 MOL 0.013700 - 8 C3 1.6800 -0.3950 0.1380 c3 1 MOL -0.007300 - 9 H8 1.7490 -1.3550 -0.3680 hc 1 MOL 0.022100 - 10 H9 1.6860 -0.6070 1.2040 hc 1 MOL 0.022100 - 11 C4 0.3540 0.2730 -0.2380 c3 1 MOL -0.004700 - 12 H10 0.3380 0.4650 -1.3090 hc 1 MOL -0.010200 - 13 H11 0.3120 1.2440 0.2570 hc 1 MOL -0.010200 - 14 C5 -0.8580 -0.5850 0.1460 c3 1 MOL -0.060900 - 15 H12 -0.7400 -1.5770 -0.2780 hc 1 MOL 0.050700 - 16 H13 -0.9010 -0.7230 1.2250 hc 1 MOL 0.050700 - 17 C6 -2.2070 -0.0710 -0.3530 c3 1 MOL 0.251000 - 18 H14 -2.1740 0.1060 -1.4190 hx 1 MOL 0.065200 - 19 C7 -3.3870 -0.9610 0.0080 c3 1 MOL -0.318800 - 20 H15 -3.4590 -1.1110 1.0800 hc 1 MOL 0.112000 - 21 H16 -3.2500 -1.9310 -0.4520 hc 1 MOL 0.112000 - 22 H17 -4.3260 -0.5570 -0.3550 hc 1 MOL 0.112000 - 23 N1 -2.4640 1.3140 0.2470 n4 1 MOL -0.436400 - 24 H1 -1.7390 1.9710 -0.0070 hn 1 MOL 0.332700 - 25 H2 -3.3450 1.6970 -0.0670 hn 1 MOL 0.332700 - 26 HN11 -2.4950 1.2740 1.2570 hn 1 MOL 0.332700 + 1 C1 18.9096 19.5670 23.6336 c3 1 MOL -0.100400 + 2 H3 19.0670 20.2850 24.4305 hc 1 MOL 0.034000 + 3 H4 17.8551 19.3133 23.6196 hc 1 MOL 0.034000 + 4 H5 19.4660 18.6689 23.8835 hc 1 MOL 0.034000 + 5 C2 19.3598 20.1398 22.2892 c3 1 MOL 0.023600 + 6 H6 20.4105 20.4146 22.3463 hc 1 MOL 0.013700 + 7 H7 18.8114 21.0570 22.0856 hc 1 MOL 0.013700 + 8 C3 19.1545 19.1578 21.1337 c3 1 MOL -0.007300 + 9 H8 19.6998 18.2395 21.3381 hc 1 MOL 0.022100 + 10 H9 18.1041 18.8855 21.0713 hc 1 MOL 0.022100 + 11 C4 19.6127 19.7205 19.7848 c3 1 MOL -0.004700 + 12 H10 20.6699 19.9723 19.8397 hc 1 MOL -0.010200 + 13 H11 19.0753 20.6528 19.6071 hc 1 MOL -0.010200 + 14 C5 19.3811 18.7326 18.6346 c3 1 MOL -0.060900 + 15 H12 19.8421 17.7823 18.8838 hc 1 MOL 0.050700 + 16 H13 18.3185 18.5285 18.5153 hc 1 MOL 0.050700 + 17 C6 19.9714 19.1472 17.2882 c3 1 MOL 0.251000 + 18 H14 21.0201 19.3884 17.3927 hx 1 MOL 0.065200 + 19 C7 19.7615 18.1319 16.1748 c3 1 MOL -0.318800 + 20 H15 18.7090 17.9136 16.0285 hc 1 MOL 0.112000 + 21 H16 20.2556 17.2073 16.4437 hc 1 MOL 0.112000 + 22 H17 20.1857 18.4674 15.2344 hc 1 MOL 0.112000 + 23 N1 19.3280 20.4650 16.8481 n4 1 MOL -0.436400 + 24 H1 19.4835 21.2002 17.5241 hn 1 MOL 0.332700 + 25 H2 19.6993 20.7821 15.9632 hn 1 MOL 0.332700 + 26 HN11 18.3280 20.3635 16.7369 hn 1 MOL 0.332700 @BOND 1 1 5 1 2 5 8 1 diff --git a/input_files/cd-set1/mol2/guest-s14.mol2 b/input_files/cd-set1/mol2/guest-s14.mol2 index c7141e1..6fb1689 100644 --- a/input_files/cd-set1/mol2/guest-s14.mol2 +++ b/input_files/cd-set1/mol2/guest-s14.mol2 @@ -6,32 +6,32 @@ USER_CHARGES @ATOM - 1 C1 4.5280 0.2530 -0.0000 c3 1 MOL -0.091900 - 2 H3 4.6000 0.8880 -0.8770 hc 1 MOL 0.028800 - 3 H4 4.6000 0.8880 0.8770 hc 1 MOL 0.028800 - 4 H5 5.3880 -0.4080 0.0000 hc 1 MOL 0.028800 - 5 C2 3.2250 -0.5450 0.0000 c3 1 MOL 0.022600 - 6 H6 3.1990 -1.1960 0.8710 hc 1 MOL 0.009900 - 7 H7 3.1990 -1.1960 -0.8710 hc 1 MOL 0.009900 - 8 C3 1.9830 0.3500 -0.0000 c3 1 MOL -0.009000 - 9 H8 2.0090 1.0010 0.8710 hc 1 MOL 0.013400 - 10 H9 2.0090 1.0010 -0.8710 hc 1 MOL 0.013400 - 11 C4 0.6750 -0.4450 0.0000 c3 1 MOL 0.003400 - 12 H10 0.6470 -1.0950 0.8720 hc 1 MOL 0.006600 - 13 H11 0.6470 -1.0950 -0.8720 hc 1 MOL 0.006600 - 14 C5 -0.5620 0.4560 0.0000 c3 1 MOL -0.004300 - 15 H12 -0.5400 1.1040 0.8730 hc 1 MOL 0.014800 - 16 H13 -0.5400 1.1040 -0.8730 hc 1 MOL 0.014800 - 17 C6 -1.8680 -0.3500 -0.0000 c3 1 MOL -0.014300 - 18 H14 -1.8980 -0.9940 0.8760 hc 1 MOL 0.031500 - 19 H15 -1.8980 -0.9940 -0.8760 hc 1 MOL 0.031500 - 20 C7 -3.0820 0.5680 0.0000 c3 1 MOL 0.052200 - 21 H16 -3.1280 1.1920 0.8800 hx 1 MOL 0.091600 - 22 H17 -3.1280 1.1920 -0.8800 hx 1 MOL 0.091600 - 23 N1 -4.3630 -0.2500 -0.0000 n4 1 MOL -0.335300 - 24 H1 -4.4160 -0.8480 0.8140 hn 1 MOL 0.318200 - 25 H2 -4.4160 -0.8480 -0.8140 hn 1 MOL 0.318200 - 26 HN11 -5.1870 0.3350 0.0000 hn 1 MOL 0.318200 + 1 C1 20.0904 18.9654 23.6546 c3 1 MOL -0.091900 + 2 H3 20.2288 17.8928 23.5662 hc 1 MOL 0.028800 + 3 H4 21.0637 19.4353 23.5574 hc 1 MOL 0.028800 + 4 H5 19.7242 19.1693 24.6550 hc 1 MOL 0.028800 + 5 C2 19.1163 19.4866 22.5990 c3 1 MOL 0.022600 + 6 H6 18.9719 20.5559 22.7359 hc 1 MOL 0.009900 + 7 H7 18.1428 19.0239 22.7447 hc 1 MOL 0.009900 + 8 C3 19.5945 19.2196 21.1694 c3 1 MOL -0.009000 + 9 H8 20.5681 19.6822 21.0237 hc 1 MOL 0.013400 + 10 H9 19.7389 18.1502 21.0325 hc 1 MOL 0.013400 + 11 C4 18.6219 19.7399 20.1082 c3 1 MOL 0.003400 + 12 H10 18.4784 20.8099 20.2430 hc 1 MOL 0.006600 + 13 H11 17.6483 19.2762 20.2518 hc 1 MOL 0.006600 + 14 C5 19.1064 19.4696 18.6820 c3 1 MOL -0.004300 + 15 H12 20.0774 19.9358 18.5331 hc 1 MOL 0.014800 + 16 H13 19.2464 18.4003 18.5419 hc 1 MOL 0.014800 + 17 C6 18.1249 19.9948 17.6255 c3 1 MOL -0.014300 + 18 H14 17.9879 21.0658 17.7568 hc 1 MOL 0.031500 + 19 H15 17.1539 19.5250 17.7656 hc 1 MOL 0.031500 + 20 C7 18.6290 19.7139 16.2171 c3 1 MOL 0.052200 + 21 H16 19.5675 20.2053 16.0087 hx 1 MOL 0.091600 + 22 H17 18.7298 18.6575 16.0175 hx 1 MOL 0.091600 + 23 N1 17.6430 20.2417 15.1879 n4 1 MOL -0.335300 + 24 H1 17.5103 21.2396 15.2855 hn 1 MOL 0.318200 + 25 H2 16.7354 19.8079 15.2937 hn 1 MOL 0.318200 + 26 HN11 17.9527 20.0686 14.2417 hn 1 MOL 0.318200 @BOND 1 1 5 1 2 5 8 1 diff --git a/input_files/cd-set1/mol2/guest-s15.mol2 b/input_files/cd-set1/mol2/guest-s15.mol2 index 701ef69..4f0192f 100644 --- a/input_files/cd-set1/mol2/guest-s15.mol2 +++ b/input_files/cd-set1/mol2/guest-s15.mol2 @@ -6,35 +6,35 @@ USER_CHARGES @ATOM - 1 C1 -4.8650 0.3420 -0.1040 c3 1 MOL -0.077600 - 2 H3 -4.8780 1.2820 0.4400 hc 1 MOL 0.024900 - 3 H4 -4.9260 0.5710 -1.1640 hc 1 MOL 0.024900 - 4 H5 -5.7590 -0.2090 0.1670 hc 1 MOL 0.024900 - 5 C2 -3.6070 -0.4650 0.2160 c3 1 MOL 0.017300 - 6 H6 -3.6410 -1.4130 -0.3160 hc 1 MOL 0.012600 - 7 H7 -3.5930 -0.7080 1.2760 hc 1 MOL 0.012600 - 8 C3 -2.3190 0.2750 -0.1510 c3 1 MOL -0.011200 - 9 H8 -2.3330 0.5170 -1.2120 hc 1 MOL 0.012600 - 10 H9 -2.2870 1.2250 0.3810 hc 1 MOL 0.012600 - 11 C4 -1.0580 -0.5290 0.1690 c3 1 MOL 0.000600 - 12 H10 -1.0890 -1.4790 -0.3590 hc 1 MOL 0.013800 - 13 H11 -1.0370 -0.7660 1.2300 hc 1 MOL 0.013800 - 14 C5 0.2310 0.2070 -0.2090 c3 1 MOL 0.008900 - 15 H12 0.2220 0.4250 -1.2750 hc 1 MOL -0.011300 - 16 H13 0.2360 1.1680 0.3080 hc 1 MOL -0.011300 - 17 C6 1.4860 -0.6020 0.1380 c3 1 MOL -0.059500 - 18 H14 1.4080 -1.5890 -0.3070 hc 1 MOL 0.052300 - 19 H15 1.5520 -0.7620 1.2130 hc 1 MOL 0.052300 - 20 C7 2.8020 -0.0160 -0.3670 c3 1 MOL 0.226200 - 21 H16 2.7460 0.1820 -1.4290 hx 1 MOL 0.070500 - 22 C8 4.0280 -0.8570 -0.0430 c3 1 MOL -0.300500 - 23 H17 4.1230 -1.0260 1.0250 hc 1 MOL 0.108400 - 24 H18 3.9300 -1.8230 -0.5220 hc 1 MOL 0.108400 - 25 H19 4.9420 -0.4020 -0.4090 hc 1 MOL 0.108400 - 26 N1 3.0040 1.3680 0.2590 n4 1 MOL -0.429100 - 27 H1 2.2460 1.9940 0.0290 hn 1 MOL 0.331500 - 28 H2 3.8620 1.7980 -0.0580 hn 1 MOL 0.331500 - 29 HN11 3.0510 1.3070 1.2670 hn 1 MOL 0.331500 + 1 C1 19.7812 19.6780 24.5365 c3 1 MOL -0.077600 + 2 H3 20.7268 19.1437 24.5362 hc 1 MOL 0.024900 + 3 H4 19.9998 20.7397 24.6060 hc 1 MOL 0.024900 + 4 H5 19.2406 19.3927 25.4324 hc 1 MOL 0.024900 + 5 C2 18.9667 19.3620 23.2823 c3 1 MOL 0.017300 + 6 H6 18.0137 19.8838 23.3295 hc 1 MOL 0.012600 + 7 H7 18.7345 18.2997 23.2600 hc 1 MOL 0.012600 + 8 C3 19.6919 19.7491 21.9917 c3 1 MOL -0.011200 + 9 H8 19.9231 20.8124 22.0141 hc 1 MOL 0.012600 + 10 H9 20.6470 19.2273 21.9465 hc 1 MOL 0.012600 + 11 C4 18.8804 19.4331 20.7345 c3 1 MOL 0.000600 + 12 H10 17.9254 19.9509 20.7787 hc 1 MOL 0.013800 + 13 H11 18.6542 18.3699 20.7051 hc 1 MOL 0.013800 + 14 C5 19.6015 19.8312 19.4431 c3 1 MOL 0.008900 + 15 H12 19.8086 20.8992 19.4607 hc 1 MOL -0.011300 + 16 H13 20.5676 19.3242 19.4249 hc 1 MOL -0.011300 + 17 C6 18.7853 19.4881 18.1916 c3 1 MOL -0.059500 + 18 H14 17.7945 19.9220 18.2824 hc 1 MOL 0.052300 + 19 H15 18.6358 18.4122 18.1165 hc 1 MOL 0.052300 + 20 C7 19.3548 20.0119 16.8758 c3 1 MOL 0.226200 + 21 H16 19.5424 21.0753 16.9405 hx 1 MOL 0.070500 + 22 C8 18.5067 19.6911 15.6538 c3 1 MOL -0.300500 + 23 H17 18.3479 18.6224 15.5498 hc 1 MOL 0.108400 + 24 H18 17.5368 20.1591 15.7647 hc 1 MOL 0.108400 + 25 H19 18.9501 20.0707 14.7396 hc 1 MOL 0.108400 + 26 N1 20.7434 19.4022 16.6559 n4 1 MOL -0.429100 + 27 H1 21.3735 19.6313 17.4108 hn 1 MOL 0.331500 + 28 H2 21.1628 19.7320 15.7975 hn 1 MOL 0.331500 + 29 HN11 20.6924 18.3941 16.5995 hn 1 MOL 0.331500 @BOND 1 1 5 1 2 5 8 1 diff --git a/input_files/cd-set1/mol2/guest-s16.mol2 b/input_files/cd-set1/mol2/guest-s16.mol2 index 5cdb76c..e1be386 100644 --- a/input_files/cd-set1/mol2/guest-s16.mol2 +++ b/input_files/cd-set1/mol2/guest-s16.mol2 @@ -6,19 +6,19 @@ USER_CHARGES @ATOM - 1 C1 -1.5570 0.0130 -0.0290 cy 1 MOL -0.086700 - 2 H2 -2.0800 0.0270 0.9200 hc 1 MOL 0.032300 - 3 H3 -2.2890 0.0110 -0.8270 hc 1 MOL 0.032300 - 4 C2 -0.4560 -1.0710 -0.0710 cy 1 MOL -0.135100 - 5 H4 -0.5740 -1.9550 0.5450 hc 1 MOL 0.068000 - 6 H5 -0.2310 -1.3730 -1.0870 hc 1 MOL 0.068000 - 7 C3 0.5440 -0.0060 0.3860 cy 1 MOL 0.280700 - 8 H6 0.6330 0.0040 1.4710 h1 1 MOL 0.016800 - 9 C4 -0.4400 1.0800 -0.0920 cy 1 MOL -0.135100 - 10 H7 -0.2160 1.3600 -1.1160 hc 1 MOL 0.068000 - 11 H8 -0.5510 1.9760 0.5080 hc 1 MOL 0.068000 - 12 O1 1.8010 -0.0930 -0.2120 oh 1 MOL -0.694900 - 13 H1 2.3580 0.6010 0.1140 ho 1 MOL 0.417700 + 1 C1 19.0463 19.5764 21.0764 cy 1 MOL -0.086700 + 2 H2 18.9615 18.6921 21.6969 hc 1 MOL 0.032300 + 3 H3 18.9130 20.4509 21.7009 hc 1 MOL 0.032300 + 4 C2 18.1818 19.4762 19.7990 cy 1 MOL -0.135100 + 5 H4 17.2892 18.8617 19.8231 hc 1 MOL 0.068000 + 6 H5 17.9291 20.4553 19.4096 hc 1 MOL 0.068000 + 7 C3 19.4101 18.9293 19.0675 cy 1 MOL 0.280700 + 8 H6 19.4328 17.8415 19.1048 h1 1 MOL 0.016800 + 9 C4 20.2995 19.5332 20.1722 cy 1 MOL -0.135100 + 10 H7 20.6189 20.5305 19.8887 hc 1 MOL 0.068000 + 11 H8 21.1583 18.9652 20.5113 hc 1 MOL 0.068000 + 12 O1 19.5560 19.3817 17.7563 oh 1 MOL -0.694900 + 13 H1 20.3391 19.0079 17.3752 ho 1 MOL 0.417700 @BOND 1 1 4 1 2 1 9 1 diff --git a/input_files/cd-set1/mol2/guest-s17.mol2 b/input_files/cd-set1/mol2/guest-s17.mol2 index efe6d03..e7a855e 100644 --- a/input_files/cd-set1/mol2/guest-s17.mol2 +++ b/input_files/cd-set1/mol2/guest-s17.mol2 @@ -6,31 +6,31 @@ USER_CHARGES @ATOM - 1 C1 1.8490 0.0140 -0.8310 c3 1 MOL 0.005800 - 2 H2 1.1080 0.0070 -1.6250 hc 1 MOL -0.001600 - 3 H3 2.8110 0.0230 -1.3370 hc 1 MOL -0.001600 - 4 C2 1.7590 -1.2960 -0.0430 c3 1 MOL 0.032600 - 5 H4 1.9450 -2.1040 -0.7480 hc 1 MOL -0.008000 - 6 H5 2.5730 -1.3380 0.6790 hc 1 MOL -0.008000 - 7 C3 0.4410 -1.6010 0.6890 c3 1 MOL -0.037000 - 8 H6 0.4070 -1.0760 1.6380 hc 1 MOL 0.006700 - 9 H7 0.4630 -2.6550 0.9520 hc 1 MOL 0.006700 - 10 C4 -0.8500 -1.3240 -0.1050 c3 1 MOL -0.054000 - 11 H8 -0.6680 -1.3620 -1.1750 hc 1 MOL 0.039000 - 12 H9 -1.5690 -2.1090 0.1000 hc 1 MOL 0.039000 - 13 C5 -1.5750 -0.0190 0.2290 c3 1 MOL 0.242000 - 14 H10 -1.7790 -0.0220 1.3010 h1 1 MOL 0.007900 - 15 C6 -0.8710 1.3010 -0.1080 c3 1 MOL -0.054000 - 16 H11 -0.6900 1.3420 -1.1780 hc 1 MOL 0.039000 - 17 H12 -1.5940 2.0890 0.0970 hc 1 MOL 0.039000 - 18 C7 0.4130 1.6070 0.6870 c3 1 MOL -0.037000 - 19 H13 0.3870 1.0800 1.6350 hc 1 MOL 0.006700 - 20 H14 0.4170 2.6610 0.9500 hc 1 MOL 0.006700 - 21 C8 1.7370 1.3230 -0.0440 c3 1 MOL 0.032600 - 22 H15 2.5490 1.3790 0.6790 hc 1 MOL -0.008000 - 23 H16 1.9090 2.1340 -0.7490 hc 1 MOL -0.008000 - 24 O1 -2.7960 -0.0920 -0.4750 oh 1 MOL -0.718900 - 25 H1 -3.3270 0.6640 -0.2690 ho 1 MOL 0.432400 + 1 C1 18.9190 18.9418 19.8468 c3 1 MOL 0.005800 + 2 H2 18.7244 17.9860 19.3691 hc 1 MOL -0.001600 + 3 H3 18.7425 18.7738 20.9062 hc 1 MOL -0.001600 + 4 C2 17.8866 19.9665 19.3681 c3 1 MOL 0.032600 + 5 H4 16.9063 19.5816 19.6426 hc 1 MOL -0.008000 + 6 H5 18.0107 20.8913 19.9295 hc 1 MOL -0.008000 + 7 C3 17.8584 20.3061 17.8682 c3 1 MOL -0.037000 + 8 H6 18.6285 21.0332 17.6321 hc 1 MOL 0.006700 + 9 H7 16.9199 20.8197 17.6787 hc 1 MOL 0.006700 + 10 C4 17.9613 19.1083 16.9045 c3 1 MOL -0.054000 + 11 H8 17.6179 18.1933 17.3783 hc 1 MOL 0.039000 + 12 H9 17.2984 19.2713 16.0624 hc 1 MOL 0.039000 + 13 C5 19.3393 18.8608 16.2880 c3 1 MOL 0.242000 + 14 H10 19.6450 19.7811 15.7876 h1 1 MOL 0.007900 + 15 C6 20.4792 18.4373 17.2222 c3 1 MOL -0.054000 + 16 H11 20.2116 17.5021 17.7051 hc 1 MOL 0.039000 + 17 H12 21.3252 18.2025 16.5781 hc 1 MOL 0.039000 + 18 C7 20.9361 19.4868 18.2537 c3 1 MOL -0.037000 + 19 H13 20.6965 20.4807 17.8905 hc 1 MOL 0.006700 + 20 H14 22.0203 19.4635 18.3176 hc 1 MOL 0.006700 + 21 C8 20.3993 19.2986 19.6835 c3 1 MOL 0.032600 + 22 H15 20.6179 20.1989 20.2553 hc 1 MOL -0.008000 + 23 H16 20.9726 18.5011 20.1524 hc 1 MOL -0.008000 + 24 O1 19.1284 17.8554 15.3203 oh 1 MOL -0.718900 + 25 H1 19.9352 17.6892 14.8541 ho 1 MOL 0.432400 @BOND 1 1 4 1 2 1 21 1 diff --git a/input_files/cd-set1/mol2/guest-s18.mol2 b/input_files/cd-set1/mol2/guest-s18.mol2 index 99b30aa..fe27cbc 100644 --- a/input_files/cd-set1/mol2/guest-s18.mol2 +++ b/input_files/cd-set1/mol2/guest-s18.mol2 @@ -6,22 +6,22 @@ USER_CHARGES @ATOM - 1 C1 -1.8730 0.0870 -0.0000 c 1 MOL 0.854600 - 2 O1 -1.8110 1.3200 -0.0000 o 1 MOL -0.836800 - 3 O2 -2.8630 -0.6490 0.0000 o 1 MOL -0.836800 - 4 C2 -0.5120 -0.6710 -0.0000 c3 1 MOL -0.090500 - 5 H1 -0.5050 -1.3320 -0.8670 hc 1 MOL -0.025400 - 6 H2 -0.5050 -1.3320 0.8670 hc 1 MOL -0.025400 - 7 C3 0.7300 0.2150 0.0000 c3 1 MOL 0.056300 - 8 H3 0.6970 0.8720 -0.8650 hc 1 MOL -0.004400 - 9 H4 0.6970 0.8720 0.8650 hc 1 MOL -0.004400 - 10 C4 2.0450 -0.5700 -0.0000 c3 1 MOL 0.038400 - 11 H5 2.0790 -1.2260 -0.8700 hc 1 MOL -0.022800 - 12 H6 2.0790 -1.2260 0.8700 hc 1 MOL -0.022800 - 13 C5 3.2850 0.3260 0.0000 c3 1 MOL -0.084800 - 14 H7 3.3000 0.9700 -0.8760 hc 1 MOL 0.001600 - 15 H8 4.2050 -0.2550 -0.0000 hc 1 MOL 0.001600 - 16 H9 3.3000 0.9700 0.8760 hc 1 MOL 0.001600 + 1 C1 19.6077 20.2773 18.1170 c 1 MOL 0.854600 + 2 O1 20.8163 20.5060 18.2229 o 1 MOL -0.836800 + 3 O2 18.8729 20.3802 17.1315 o 1 MOL -0.836800 + 4 C2 18.8844 19.7853 19.4061 c3 1 MOL -0.090500 + 5 H1 18.4114 18.8312 19.1726 hc 1 MOL -0.025400 + 6 H2 18.0628 20.4740 19.6040 hc 1 MOL -0.025400 + 7 C3 19.7697 19.6488 20.6411 c3 1 MOL 0.056300 + 8 H3 20.5867 18.9677 20.4183 hc 1 MOL -0.004400 + 9 H4 20.2388 20.6068 20.8488 hc 1 MOL -0.004400 + 10 C4 19.0193 19.1630 21.8846 c3 1 MOL 0.038400 + 11 H5 18.5522 18.2002 21.6766 hc 1 MOL -0.022800 + 12 H6 18.2023 19.8488 22.1096 hc 1 MOL -0.022800 + 13 C5 19.9144 19.0290 23.1180 c3 1 MOL -0.084800 + 14 H7 20.7215 18.3228 22.9385 hc 1 MOL 0.001600 + 15 H8 19.3582 18.6828 23.9868 hc 1 MOL 0.001600 + 16 H9 20.3693 19.9827 23.3744 hc 1 MOL 0.001600 @BOND 1 1 2 1 2 1 3 1 diff --git a/input_files/cd-set1/mol2/guest-s19.mol2 b/input_files/cd-set1/mol2/guest-s19.mol2 index 02bb529..83d472c 100644 --- a/input_files/cd-set1/mol2/guest-s19.mol2 +++ b/input_files/cd-set1/mol2/guest-s19.mol2 @@ -6,23 +6,23 @@ USER_CHARGES @ATOM - 1 C1 -2.4130 0.0050 -0.0860 c 1 MOL 0.854100 - 2 O1 -2.5610 1.2290 -0.0210 o 1 MOL -0.809200 - 3 O2 -3.2430 -0.8810 -0.3070 o 1 MOL -0.809200 - 4 C2 -0.9860 -0.5190 0.1390 ce 1 MOL -0.238100 - 5 H1 -0.8710 -1.5930 0.0820 ha 1 MOL 0.095100 - 6 C3 0.0570 0.2520 0.3880 c2 1 MOL -0.273200 - 7 H2 -0.1140 1.3160 0.4340 ha 1 MOL 0.140400 - 8 C4 1.4690 -0.2240 0.6030 c3 1 MOL 0.052700 - 9 H3 1.4970 -1.3120 0.6020 hc 1 MOL 0.005100 - 10 H4 1.8220 0.0930 1.5870 hc 1 MOL 0.005100 - 11 C5 2.4480 0.3080 -0.4520 c3 1 MOL 0.066100 - 12 H5 2.1190 -0.0230 -1.4340 hc 1 MOL -0.003200 - 13 H6 2.4030 1.3950 -0.4670 hc 1 MOL -0.003200 - 14 C6 3.8910 -0.1380 -0.2130 c3 1 MOL -0.097800 - 15 H7 3.9730 -1.2220 -0.2230 hc 1 MOL 0.005100 - 16 H8 4.5610 0.2500 -0.9770 hc 1 MOL 0.005100 - 17 H9 4.2540 0.2090 0.7510 hc 1 MOL 0.005100 + 1 C1 18.8052 17.7900 17.2363 c 1 MOL 0.854100 + 2 O1 19.3176 16.6776 17.3922 o 1 MOL -0.809200 + 3 O2 18.1585 18.2361 16.2847 o 1 MOL -0.809200 + 4 C2 18.9870 18.7887 18.3900 ce 1 MOL -0.238100 + 5 H1 18.5356 19.7600 18.2392 ha 1 MOL 0.095100 + 6 C3 19.6416 18.5225 19.5058 c2 1 MOL -0.273200 + 7 H2 20.0721 17.5384 19.6040 ha 1 MOL 0.140400 + 8 C4 19.8308 19.4705 20.6599 c3 1 MOL 0.052700 + 9 H3 19.4144 20.4447 20.4108 hc 1 MOL 0.005100 + 10 H4 20.8967 19.6274 20.8407 hc 1 MOL 0.005100 + 11 C5 19.1930 18.9656 21.9610 c3 1 MOL 0.066100 + 12 H5 18.1266 18.8295 21.7987 hc 1 MOL -0.003200 + 13 H6 19.5923 17.9816 22.1976 hc 1 MOL -0.003200 + 14 C6 19.4196 19.9049 23.1462 c3 1 MOL -0.097800 + 15 H7 19.0032 20.8899 22.9509 hc 1 MOL 0.005100 + 16 H8 18.9539 19.5243 24.0525 hc 1 MOL 0.005100 + 17 H9 20.4800 20.0318 23.3486 hc 1 MOL 0.005100 @BOND 1 1 2 1 2 1 3 1 diff --git a/input_files/cd-set1/mol2/guest-s20.mol2 b/input_files/cd-set1/mol2/guest-s20.mol2 index 4ad6789..611fbd8 100644 --- a/input_files/cd-set1/mol2/guest-s20.mol2 +++ b/input_files/cd-set1/mol2/guest-s20.mol2 @@ -6,23 +6,23 @@ USER_CHARGES @ATOM - 1 C1 2.2290 0.1780 0.1130 c 1 MOL 0.872400 - 2 O1 2.1470 1.2760 -0.4440 o 1 MOL -0.830700 - 3 O2 3.0710 -0.2450 0.9050 o 1 MOL -0.830700 - 4 C2 1.1280 -0.8550 -0.2900 c3 1 MOL -0.011700 - 5 H1 1.0440 -1.6240 0.4710 hc 1 MOL -0.024100 - 6 H2 1.4960 -1.3420 -1.1970 hc 1 MOL -0.024100 - 7 C3 -0.2040 -0.2340 -0.5900 c2 1 MOL -0.106200 - 8 H3 -0.1520 0.6530 -1.1980 ha 1 MOL 0.138400 - 9 C4 -1.3800 -0.6630 -0.1620 c2 1 MOL -0.391600 - 10 H4 -1.4280 -1.5420 0.4680 ha 1 MOL 0.153000 - 11 C5 -2.7010 -0.0010 -0.4580 c3 1 MOL 0.166200 - 12 H5 -2.5440 0.8310 -1.1390 hc 1 MOL -0.032500 - 13 H6 -3.3650 -0.6990 -0.9700 hc 1 MOL -0.032500 - 14 C6 -3.4100 0.5060 0.8040 c3 1 MOL -0.025800 - 15 H7 -2.8000 1.2460 1.3120 hc 1 MOL -0.006700 - 16 H8 -4.3710 0.9580 0.5680 hc 1 MOL -0.006700 - 17 H9 -3.5890 -0.3080 1.5030 hc 1 MOL -0.006700 + 1 C1 18.4118 19.4172 17.6660 c 1 MOL 0.872400 + 2 O1 18.5767 18.1968 17.7430 o 1 MOL -0.830700 + 3 O2 17.6474 20.0676 16.9534 o 1 MOL -0.830700 + 4 C2 19.3562 20.2733 18.5699 c3 1 MOL -0.011700 + 5 H1 18.9292 21.2588 18.7245 hc 1 MOL -0.024100 + 6 H2 20.2749 20.4100 17.9933 hc 1 MOL -0.024100 + 7 C3 19.7051 19.6174 19.8730 c2 1 MOL -0.106200 + 8 H3 19.9588 18.5745 19.7897 ha 1 MOL 0.138400 + 9 C4 19.7004 20.1941 21.0636 c2 1 MOL -0.391600 + 10 H4 19.4229 21.2371 21.1480 ha 1 MOL 0.153000 + 11 C5 20.0297 19.5010 22.3605 c3 1 MOL 0.166200 + 12 H5 20.3468 18.4821 22.1556 hc 1 MOL -0.032500 + 13 H6 20.8715 19.9951 22.8478 hc 1 MOL -0.032500 + 14 C6 18.8493 19.4754 23.3395 c3 1 MOL -0.025800 + 15 H7 18.0085 18.9417 22.9082 hc 1 MOL -0.006700 + 16 H8 19.1177 18.9918 24.2763 hc 1 MOL -0.006700 + 17 H9 18.5142 20.4840 23.5710 hc 1 MOL -0.006700 @BOND 1 1 2 1 2 1 3 1 diff --git a/input_files/cd-set1/mol2/guest-s21.mol2 b/input_files/cd-set1/mol2/guest-s21.mol2 index 04af8ec..e543c3f 100644 --- a/input_files/cd-set1/mol2/guest-s21.mol2 +++ b/input_files/cd-set1/mol2/guest-s21.mol2 @@ -6,28 +6,28 @@ USER_CHARGES @ATOM - 1 C1 -3.0850 0.1160 -0.0000 c 1 MOL 0.838600 - 2 O1 -3.0120 1.3480 0.0000 o 1 MOL -0.834000 - 3 O2 -4.0820 -0.6120 -0.0000 o 1 MOL -0.834000 - 4 C2 -1.7320 -0.6550 0.0000 c3 1 MOL -0.020900 - 5 H1 -1.7300 -1.3150 -0.8670 hc 1 MOL -0.041700 - 6 H2 -1.7300 -1.3150 0.8670 hc 1 MOL -0.041700 - 7 C3 -0.4830 0.2210 -0.0000 c3 1 MOL 0.038300 - 8 H3 -0.5110 0.8780 -0.8650 hc 1 MOL -0.013200 - 9 H4 -0.5110 0.8780 0.8650 hc 1 MOL -0.013200 - 10 C4 0.8250 -0.5760 0.0000 c3 1 MOL -0.008600 - 11 H5 0.8530 -1.2320 -0.8700 hc 1 MOL -0.016300 - 12 H6 0.8530 -1.2320 0.8700 hc 1 MOL -0.016300 - 13 C5 2.0780 0.3030 -0.0000 c3 1 MOL 0.012700 - 14 H7 2.0570 0.9580 -0.8700 hc 1 MOL -0.004700 - 15 H8 2.0570 0.9590 0.8700 hc 1 MOL -0.004700 - 16 C6 3.3870 -0.4890 0.0000 c3 1 MOL 0.053900 - 17 H9 3.4130 -1.1420 -0.8700 hc 1 MOL -0.017700 - 18 H10 3.4130 -1.1420 0.8700 hc 1 MOL -0.017700 - 19 C7 4.6320 0.4000 -0.0000 c3 1 MOL -0.075900 - 20 H11 4.6530 1.0430 -0.8770 hc 1 MOL 0.005700 - 21 H12 5.5450 -0.1900 0.0000 hc 1 MOL 0.005700 - 22 H13 4.6530 1.0430 0.8760 hc 1 MOL 0.005700 + 1 C1 19.4465 19.4733 16.7223 c 1 MOL 0.838600 + 2 O1 20.6307 19.8120 16.7993 o 1 MOL -0.834000 + 3 O2 18.7486 19.2779 15.7229 o 1 MOL -0.834000 + 4 C2 18.7025 19.2544 18.0727 c3 1 MOL -0.020900 + 5 H1 18.3066 18.2393 18.0689 hc 1 MOL -0.041700 + 6 H2 17.8294 19.9063 18.0762 hc 1 MOL -0.041700 + 7 C3 19.5422 19.4893 19.3246 c3 1 MOL 0.038300 + 8 H3 20.4119 18.8386 19.2951 hc 1 MOL -0.013200 + 9 H4 19.9358 20.5018 19.3024 hc 1 MOL -0.013200 + 10 C4 18.7733 19.2634 20.6299 c3 1 MOL -0.008600 + 11 H5 18.3820 18.2464 20.6521 hc 1 MOL -0.016300 + 12 H6 17.9032 19.9192 20.6594 hc 1 MOL -0.016300 + 13 C5 19.6158 19.4991 21.8858 c3 1 MOL 0.012700 + 14 H7 20.4850 18.8431 21.8633 hc 1 MOL -0.004700 + 15 H8 20.0071 20.5161 21.8707 hc 1 MOL -0.004700 + 16 C6 18.8518 19.2746 23.1922 c3 1 MOL 0.053900 + 17 H9 18.4634 18.2584 23.2123 hc 1 MOL -0.017700 + 18 H10 17.9845 19.9312 23.2197 hc 1 MOL -0.017700 + 19 C7 19.7039 19.5131 24.4401 c3 1 MOL -0.075900 + 20 H11 20.5634 18.8468 24.4595 hc 1 MOL 0.005700 + 21 H12 19.1349 19.3462 25.3511 hc 1 MOL 0.005700 + 22 H13 20.0810 20.5321 24.4669 hc 1 MOL 0.005700 @BOND 1 1 2 1 2 1 3 1 diff --git a/input_files/cd-set1/mol2/guest-s22.mol2 b/input_files/cd-set1/mol2/guest-s22.mol2 index bab313c..5335d49 100644 --- a/input_files/cd-set1/mol2/guest-s22.mol2 +++ b/input_files/cd-set1/mol2/guest-s22.mol2 @@ -6,26 +6,26 @@ USER_CHARGES @ATOM - 1 C1 -4.5290 0.0500 -0.5080 c2 1 MOL -0.522800 - 2 H1 -4.4790 -0.6040 -1.3630 ha 1 MOL 0.180800 - 3 H2 -5.4470 0.5970 -0.3750 ha 1 MOL 0.180800 - 4 C2 -3.5170 0.1760 0.3300 c2 1 MOL -0.079000 - 5 H3 -3.6210 0.8510 1.1670 ha 1 MOL 0.105300 - 6 C3 -2.1930 -0.5320 0.2280 c3 1 MOL 0.037000 - 7 H4 -2.2000 -1.1970 -0.6310 hc 1 MOL 0.016000 - 8 H5 -2.0620 -1.1610 1.1080 hc 1 MOL 0.016000 - 9 C4 -1.0000 0.4310 0.1300 c3 1 MOL 0.023000 - 10 H6 -1.1250 1.0560 -0.7530 hc 1 MOL -0.012900 - 11 H7 -1.0200 1.1080 0.9840 hc 1 MOL -0.012900 - 12 C5 0.3500 -0.2890 0.0760 c3 1 MOL 0.026200 - 13 H8 0.3700 -0.9680 -0.7720 hc 1 MOL -0.012900 - 14 H9 0.4660 -0.9170 0.9540 hc 1 MOL -0.012900 - 15 C6 1.5420 0.6580 -0.0180 c3 1 MOL -0.018000 - 16 H10 1.4570 1.2870 -0.9040 hc 1 MOL -0.043800 - 17 H11 1.5460 1.3460 0.8270 hc 1 MOL -0.043800 - 18 C7 2.9370 -0.0340 -0.0650 c 1 MOL 0.845100 - 19 O1 2.9350 -1.2670 -0.0100 o 1 MOL -0.835600 - 20 O2 3.8870 0.7480 -0.1500 o 1 MOL -0.835600 + 1 C1 19.0953 20.6311 23.9340 c2 1 MOL -0.522800 + 2 H1 18.0689 20.9482 23.8498 ha 1 MOL 0.180800 + 3 H2 19.6284 20.9580 24.8107 ha 1 MOL 0.180800 + 4 C2 19.6694 19.8840 23.0096 c2 1 MOL -0.079000 + 5 H3 20.7032 19.6007 23.1437 ha 1 MOL 0.105300 + 6 C3 19.0183 19.3854 21.7478 c3 1 MOL 0.037000 + 7 H4 17.9811 19.7073 21.7205 hc 1 MOL 0.016000 + 8 H5 19.0062 18.2960 21.7653 hc 1 MOL 0.016000 + 9 C4 19.7400 19.8486 20.4731 c3 1 MOL 0.023000 + 10 H6 19.7471 20.9374 20.4497 hc 1 MOL -0.012900 + 11 H7 20.7844 19.5412 20.5255 hc 1 MOL -0.012900 + 12 C5 19.1063 19.3007 19.1916 c3 1 MOL 0.026200 + 13 H8 18.0637 19.6021 19.1400 hc 1 MOL -0.012900 + 14 H9 19.0940 18.2156 19.2236 hc 1 MOL -0.012900 + 15 C6 19.8171 19.7518 17.9197 c3 1 MOL -0.018000 + 16 H10 19.8254 20.8398 17.8560 hc 1 MOL -0.043800 + 17 H11 20.8652 19.4547 17.9465 hc 1 MOL -0.043800 + 18 C7 19.2101 19.2079 16.5920 c 1 MOL 0.845100 + 19 O1 18.2314 18.4646 16.7054 o 1 MOL -0.835600 + 20 O2 19.7931 19.5911 15.5749 o 1 MOL -0.835600 @BOND 1 1 4 1 2 4 6 1 diff --git a/input_files/cd-set1/mol2/guest-s9.mol2 b/input_files/cd-set1/mol2/guest-s9.mol2 index b173870..8c57608 100644 --- a/input_files/cd-set1/mol2/guest-s9.mol2 +++ b/input_files/cd-set1/mol2/guest-s9.mol2 @@ -6,26 +6,26 @@ USER_CHARGES @ATOM - 1 C1 3.2150 -0.2280 0.0000 c3 1 MOL -0.096900 - 2 H14 4.0590 0.4510 -0.0000 hc 1 MOL 0.042800 - 3 H3 3.2980 -0.8600 0.8780 hc 1 MOL 0.042800 - 4 H4 3.2980 -0.8600 -0.8780 hc 1 MOL 0.042800 - 5 C2 1.9020 0.5530 -0.0000 c3 1 MOL 0.029500 - 6 H5 1.8630 1.2000 -0.8720 hc 1 MOL 0.025500 - 7 H6 1.8630 1.2000 0.8720 hc 1 MOL 0.025500 - 8 C3 0.6790 -0.3720 -0.0000 c3 1 MOL -0.047100 - 9 H7 0.7130 -1.0170 -0.8750 hc 1 MOL 0.030400 - 10 H8 0.7130 -1.0170 0.8750 hc 1 MOL 0.030400 - 11 C4 -0.6200 0.4230 0.0000 c3 1 MOL -0.019200 - 12 H9 -0.7150 1.0450 -0.8790 hx 1 MOL 0.090600 - 13 H10 -0.7150 1.0450 0.8790 hx 1 MOL 0.090600 - 14 N1 -1.8170 -0.4970 -0.0000 n4 1 MOL -0.029400 - 15 H1 -1.7600 -1.1060 0.8030 hn 1 MOL 0.258600 - 16 H2 -1.7600 -1.1060 -0.8030 hn 1 MOL 0.258600 - 17 C5 -3.1420 0.1960 0.0000 c3 1 MOL -0.134000 - 18 H11 -3.2090 0.8090 -0.8850 hx 1 MOL 0.119500 - 19 H12 -3.9250 -0.5470 -0.0000 hx 1 MOL 0.119500 - 20 H13 -3.2090 0.8090 0.8850 hx 1 MOL 0.119500 + 1 C1 19.5375 19.7559 22.1146 c3 1 MOL -0.096900 + 2 H14 18.8097 20.0772 22.8497 hc 1 MOL 0.042800 + 3 H3 19.8296 18.7400 22.3594 hc 1 MOL 0.042800 + 4 H4 20.4120 20.3903 22.2145 hc 1 MOL 0.042800 + 5 C2 18.9478 19.8405 20.7078 c3 1 MOL 0.029500 + 6 H5 18.6349 20.8610 20.5047 hc 1 MOL 0.025500 + 7 H6 18.0565 19.2220 20.6486 hc 1 MOL 0.025500 + 8 C3 19.9472 19.3935 19.6341 c3 1 MOL -0.047100 + 9 H7 20.8382 20.0149 19.6878 hc 1 MOL 0.030400 + 10 H8 20.2578 18.3703 19.8322 hc 1 MOL 0.030400 + 11 C4 19.3429 19.4844 18.2391 c3 1 MOL -0.019200 + 12 H9 19.0618 20.4965 17.9838 hx 1 MOL 0.090600 + 13 H10 18.4788 18.8443 18.1288 hx 1 MOL 0.090600 + 14 N1 20.3348 19.0423 17.1903 n4 1 MOL -0.029400 + 15 H1 20.6330 18.1010 17.4000 hn 1 MOL 0.258600 + 16 H2 21.1657 19.6103 17.2675 hn 1 MOL 0.258600 + 17 C5 19.8289 19.0974 15.7843 c3 1 MOL -0.134000 + 18 H11 19.5552 20.1158 15.5574 hx 1 MOL 0.119500 + 19 H12 20.6101 18.7633 15.1185 hx 1 MOL 0.119500 + 20 H13 18.9682 18.4524 15.7034 hx 1 MOL 0.119500 @BOND 1 1 5 1 2 5 8 1 diff --git a/input_files/cd-set1/pdb/guest-1.pdb b/input_files/cd-set1/pdb/guest-1.pdb index 3b8f636..4b5b188 100644 --- a/input_files/cd-set1/pdb/guest-1.pdb +++ b/input_files/cd-set1/pdb/guest-1.pdb @@ -1,20 +1,20 @@ -ATOM 1 N1 MOL 1 -2.452 -0.309 -0.000 1.00 0.00 N -ATOM 2 H1 MOL 1 -2.484 -0.908 0.814 1.00 0.00 H -ATOM 3 H2 MOL 1 -2.484 -0.908 -0.814 1.00 0.00 H -ATOM 4 HN11 MOL 1 -3.296 0.248 -0.000 1.00 0.00 H -ATOM 5 C1 MOL 1 -1.200 0.553 0.000 1.00 0.00 C -ATOM 6 H3 MOL 1 -1.268 1.176 0.880 1.00 0.00 H -ATOM 7 H4 MOL 1 -1.268 1.176 -0.880 1.00 0.00 H -ATOM 8 C2 MOL 1 0.046 -0.321 0.000 1.00 0.00 C -ATOM 9 H5 MOL 1 0.039 -0.965 0.876 1.00 0.00 H -ATOM 10 H6 MOL 1 0.039 -0.965 -0.876 1.00 0.00 H -ATOM 11 C3 MOL 1 1.322 0.530 0.000 1.00 0.00 C -ATOM 12 H7 MOL 1 1.322 1.177 0.872 1.00 0.00 H -ATOM 13 H8 MOL 1 1.322 1.177 -0.872 1.00 0.00 H -ATOM 14 C4 MOL 1 2.585 -0.331 0.000 1.00 0.00 C -ATOM 15 H9 MOL 1 2.629 -0.966 0.879 1.00 0.00 H -ATOM 16 H10 MOL 1 3.468 0.296 -0.000 1.00 0.00 H -ATOM 17 H11 MOL 1 2.629 -0.966 -0.879 1.00 0.00 H +ATOM 1 N1 MOL 1 19.843 19.229 17.484 1.00 0.00 N +ATOM 2 H1 MOL 1 18.860 19.425 17.352 1.00 0.00 H +ATOM 3 H2 MOL 1 19.955 18.224 17.453 1.00 0.00 H +ATOM 4 HN11 MOL 1 20.338 19.614 16.691 1.00 0.00 H +ATOM 5 C1 MOL 1 20.345 19.797 18.802 1.00 0.00 C +ATOM 6 H3 MOL 1 20.217 20.868 18.732 1.00 0.00 H +ATOM 7 H4 MOL 1 21.400 19.570 18.841 1.00 0.00 H +ATOM 8 C2 MOL 1 19.575 19.194 19.968 1.00 0.00 C +ATOM 9 H5 MOL 1 18.515 19.405 19.853 1.00 0.00 H +ATOM 10 H6 MOL 1 19.693 18.113 19.961 1.00 0.00 H +ATOM 11 C3 MOL 1 20.067 19.754 21.308 1.00 0.00 C +ATOM 12 H7 MOL 1 19.955 20.834 21.308 1.00 0.00 H +ATOM 13 H8 MOL 1 21.127 19.548 21.416 1.00 0.00 H +ATOM 14 C4 MOL 1 19.305 19.159 22.492 1.00 0.00 C +ATOM 15 H9 MOL 1 18.244 19.378 22.428 1.00 0.00 H +ATOM 16 H10 MOL 1 19.673 19.573 23.423 1.00 0.00 H +ATOM 17 H11 MOL 1 19.426 18.082 22.537 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-2.pdb b/input_files/cd-set1/pdb/guest-2.pdb index 561a66a..84401a1 100644 --- a/input_files/cd-set1/pdb/guest-2.pdb +++ b/input_files/cd-set1/pdb/guest-2.pdb @@ -1,26 +1,26 @@ -ATOM 1 N1 MOL 1 -3.716 -0.340 -0.000 1.00 0.00 N -ATOM 2 H1 MOL 1 -3.747 -0.939 -0.814 1.00 0.00 H -ATOM 3 H2 MOL 1 -4.561 0.215 0.000 1.00 0.00 H -ATOM 4 HN11 MOL 1 -3.747 -0.939 0.814 1.00 0.00 H -ATOM 5 C1 MOL 1 -2.466 0.525 0.000 1.00 0.00 C -ATOM 6 H3 MOL 1 -2.535 1.148 0.880 1.00 0.00 H -ATOM 7 H4 MOL 1 -2.535 1.148 -0.880 1.00 0.00 H -ATOM 8 C2 MOL 1 -1.219 -0.347 -0.000 1.00 0.00 C -ATOM 9 H5 MOL 1 -1.225 -0.991 0.876 1.00 0.00 H -ATOM 10 H6 MOL 1 -1.225 -0.991 -0.876 1.00 0.00 H -ATOM 11 C3 MOL 1 0.056 0.507 -0.000 1.00 0.00 C -ATOM 12 H7 MOL 1 0.054 1.155 0.873 1.00 0.00 H -ATOM 13 H8 MOL 1 0.054 1.155 -0.873 1.00 0.00 H -ATOM 14 C4 MOL 1 1.326 -0.347 0.000 1.00 0.00 C -ATOM 15 H9 MOL 1 1.323 -0.998 0.872 1.00 0.00 H -ATOM 16 H10 MOL 1 1.323 -0.998 -0.872 1.00 0.00 H -ATOM 17 C5 MOL 1 2.604 0.495 -0.000 1.00 0.00 C -ATOM 18 H11 MOL 1 2.606 1.146 0.871 1.00 0.00 H -ATOM 19 H12 MOL 1 2.606 1.146 -0.871 1.00 0.00 H -ATOM 20 C6 MOL 1 3.871 -0.359 0.000 1.00 0.00 C -ATOM 21 H13 MOL 1 3.916 -0.996 0.878 1.00 0.00 H -ATOM 22 H14 MOL 1 4.758 0.265 0.000 1.00 0.00 H -ATOM 23 H15 MOL 1 3.916 -0.996 -0.878 1.00 0.00 H +ATOM 1 N1 MOL 1 18.279 19.529 15.984 1.00 0.00 N +ATOM 2 H1 MOL 1 17.520 18.862 16.022 1.00 0.00 H +ATOM 3 H2 MOL 1 18.755 19.397 15.102 1.00 0.00 H +ATOM 4 HN11 MOL 1 17.867 20.452 15.970 1.00 0.00 H +ATOM 5 C1 MOL 1 19.218 19.363 17.168 1.00 0.00 C +ATOM 6 H3 MOL 1 20.007 20.088 17.026 1.00 0.00 H +ATOM 7 H4 MOL 1 19.632 18.369 17.082 1.00 0.00 H +ATOM 8 C2 MOL 1 18.465 19.570 18.474 1.00 0.00 C +ATOM 9 H5 MOL 1 18.024 20.564 18.486 1.00 0.00 H +ATOM 10 H6 MOL 1 17.651 18.853 18.542 1.00 0.00 H +ATOM 11 C3 MOL 1 19.395 19.407 19.683 1.00 0.00 C +ATOM 12 H7 MOL 1 20.212 20.120 19.607 1.00 0.00 H +ATOM 13 H8 MOL 1 19.841 18.415 19.662 1.00 0.00 H +ATOM 14 C4 MOL 1 18.662 19.610 21.011 1.00 0.00 C +ATOM 15 H9 MOL 1 18.213 20.602 21.027 1.00 0.00 H +ATOM 16 H10 MOL 1 17.842 18.899 21.082 1.00 0.00 H +ATOM 17 C5 MOL 1 19.580 19.450 22.224 1.00 0.00 C +ATOM 18 H11 MOL 1 20.400 20.161 22.151 1.00 0.00 H +ATOM 19 H12 MOL 1 20.029 18.459 22.207 1.00 0.00 H +ATOM 20 C6 MOL 1 18.846 19.653 23.549 1.00 0.00 C +ATOM 21 H13 MOL 1 18.416 20.648 23.611 1.00 0.00 H +ATOM 22 H14 MOL 1 19.523 19.533 24.388 1.00 0.00 H +ATOM 23 H15 MOL 1 18.043 18.933 23.667 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-3.pdb b/input_files/cd-set1/pdb/guest-3.pdb index 370c2a3..d2f7f15 100644 --- a/input_files/cd-set1/pdb/guest-3.pdb +++ b/input_files/cd-set1/pdb/guest-3.pdb @@ -1,32 +1,32 @@ -ATOM 1 C1 MOL 1 5.155 -0.374 0.000 1.00 0.00 C -ATOM 2 H3 MOL 1 5.200 -1.013 -0.877 1.00 0.00 H -ATOM 3 H4 MOL 1 6.043 0.249 0.000 1.00 0.00 H -ATOM 4 H5 MOL 1 5.200 -1.013 0.877 1.00 0.00 H -ATOM 5 C2 MOL 1 3.886 0.477 -0.000 1.00 0.00 C -ATOM 6 H6 MOL 1 3.888 1.129 -0.871 1.00 0.00 H -ATOM 7 H7 MOL 1 3.888 1.129 0.871 1.00 0.00 H -ATOM 8 C3 MOL 1 2.607 -0.363 0.000 1.00 0.00 C -ATOM 9 H8 MOL 1 2.606 -1.016 -0.871 1.00 0.00 H -ATOM 10 H9 MOL 1 2.606 -1.016 0.871 1.00 0.00 H -ATOM 11 C4 MOL 1 1.333 0.484 -0.000 1.00 0.00 C -ATOM 12 H10 MOL 1 1.333 1.135 -0.871 1.00 0.00 H -ATOM 13 H11 MOL 1 1.333 1.135 0.871 1.00 0.00 H -ATOM 14 C5 MOL 1 0.057 -0.360 -0.000 1.00 0.00 C -ATOM 15 H12 MOL 1 0.053 -1.011 -0.872 1.00 0.00 H -ATOM 16 H13 MOL 1 0.053 -1.011 0.872 1.00 0.00 H -ATOM 17 C6 MOL 1 -1.215 0.492 0.000 1.00 0.00 C -ATOM 18 H14 MOL 1 -1.217 1.141 -0.873 1.00 0.00 H -ATOM 19 H15 MOL 1 -1.217 1.141 0.873 1.00 0.00 H -ATOM 20 C7 MOL 1 -2.488 -0.363 -0.000 1.00 0.00 C -ATOM 21 H16 MOL 1 -2.494 -1.007 -0.876 1.00 0.00 H -ATOM 22 H17 MOL 1 -2.494 -1.007 0.876 1.00 0.00 H -ATOM 23 C8 MOL 1 -3.736 0.508 0.000 1.00 0.00 C -ATOM 24 H18 MOL 1 -3.806 1.131 -0.880 1.00 0.00 H -ATOM 25 H19 MOL 1 -3.806 1.131 0.880 1.00 0.00 H -ATOM 26 N1 MOL 1 -4.985 -0.358 0.000 1.00 0.00 N -ATOM 27 H1 MOL 1 -5.015 -0.958 -0.814 1.00 0.00 H -ATOM 28 H2 MOL 1 -5.832 0.195 0.000 1.00 0.00 H -ATOM 29 HN11 MOL 1 -5.015 -0.958 0.814 1.00 0.00 H +ATOM 1 C1 MOL 1 18.891 19.853 23.738 1.00 0.00 C +ATOM 2 H3 MOL 1 17.842 19.571 23.726 1.00 0.00 H +ATOM 3 H4 MOL 1 19.320 19.490 24.666 1.00 0.00 H +ATOM 4 H5 MOL 1 18.941 20.938 23.753 1.00 0.00 H +ATOM 5 C2 MOL 1 19.631 19.281 22.530 1.00 0.00 C +ATOM 6 H6 MOL 1 19.592 18.195 22.563 1.00 0.00 H +ATOM 7 H7 MOL 1 20.683 19.552 22.589 1.00 0.00 H +ATOM 8 C3 MOL 1 19.058 19.768 21.197 1.00 0.00 C +ATOM 9 H8 MOL 1 18.005 19.498 21.139 1.00 0.00 H +ATOM 10 H9 MOL 1 19.096 20.855 21.165 1.00 0.00 H +ATOM 11 C4 MOL 1 19.795 19.198 19.983 1.00 0.00 C +ATOM 12 H10 MOL 1 19.755 18.112 20.014 1.00 0.00 H +ATOM 13 H11 MOL 1 20.846 19.470 20.040 1.00 0.00 H +ATOM 14 C5 MOL 1 19.218 19.687 18.653 1.00 0.00 C +ATOM 15 H12 MOL 1 18.167 19.415 18.592 1.00 0.00 H +ATOM 16 H13 MOL 1 19.259 20.774 18.618 1.00 0.00 H +ATOM 17 C6 MOL 1 19.959 19.115 17.442 1.00 0.00 C +ATOM 18 H14 MOL 1 19.917 18.028 17.471 1.00 0.00 H +ATOM 19 H15 MOL 1 21.011 19.389 17.497 1.00 0.00 H +ATOM 20 C7 MOL 1 19.374 19.611 16.114 1.00 0.00 C +ATOM 21 H16 MOL 1 18.326 19.331 16.051 1.00 0.00 H +ATOM 22 H17 MOL 1 19.423 20.697 16.078 1.00 0.00 H +ATOM 23 C8 MOL 1 20.129 19.027 14.928 1.00 0.00 C +ATOM 24 H18 MOL 1 20.066 17.950 14.887 1.00 0.00 H +ATOM 25 H19 MOL 1 21.168 19.321 14.914 1.00 0.00 H +ATOM 26 N1 MOL 1 19.533 19.531 13.623 1.00 0.00 N +ATOM 27 H1 MOL 1 18.559 19.271 13.541 1.00 0.00 H +ATOM 28 H2 MOL 1 20.016 19.159 12.816 1.00 0.00 H +ATOM 29 HN11 MOL 1 19.579 20.540 13.565 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-4.pdb b/input_files/cd-set1/pdb/guest-4.pdb index 85d0eb7..0c55b9f 100644 --- a/input_files/cd-set1/pdb/guest-4.pdb +++ b/input_files/cd-set1/pdb/guest-4.pdb @@ -1,19 +1,19 @@ -ATOM 1 C1 MOL 1 1.468 0.794 0.059 1.00 0.00 C -ATOM 2 H2 MOL 1 2.140 1.244 -0.662 1.00 0.00 H -ATOM 3 H3 MOL 1 1.784 1.140 1.038 1.00 0.00 H -ATOM 4 C2 MOL 1 1.494 -0.760 0.005 1.00 0.00 C -ATOM 5 H4 MOL 1 2.089 -1.124 -0.824 1.00 0.00 H -ATOM 6 H5 MOL 1 1.940 -1.164 0.907 1.00 0.00 H -ATOM 7 C3 MOL 1 0.022 -1.202 -0.129 1.00 0.00 C -ATOM 8 H6 MOL 1 -0.206 -2.107 0.422 1.00 0.00 H -ATOM 9 H7 MOL 1 -0.237 -1.380 -1.168 1.00 0.00 H -ATOM 10 C4 MOL 1 -0.788 -0.003 0.350 1.00 0.00 C -ATOM 11 H8 MOL 1 -0.781 0.027 1.440 1.00 0.00 H -ATOM 12 C5 MOL 1 0.004 1.186 -0.193 1.00 0.00 C -ATOM 13 H9 MOL 1 -0.199 1.266 -1.258 1.00 0.00 H -ATOM 14 H10 MOL 1 -0.268 2.132 0.267 1.00 0.00 H -ATOM 15 O1 MOL 1 -2.107 -0.094 -0.116 1.00 0.00 O -ATOM 16 H1 MOL 1 -2.611 0.636 0.215 1.00 0.00 H +ATOM 1 C1 MOL 1 19.946 20.005 20.896 1.00 0.00 C +ATOM 2 H2 MOL 1 20.861 19.731 21.408 1.00 0.00 H +ATOM 3 H3 MOL 1 19.460 20.758 21.508 1.00 0.00 H +ATOM 4 C2 MOL 1 18.997 18.791 20.685 1.00 0.00 C +ATOM 5 H4 MOL 1 19.465 17.859 20.979 1.00 0.00 H +ATOM 6 H5 MOL 1 18.106 18.895 21.294 1.00 0.00 H +ATOM 7 C3 MOL 1 18.643 18.788 19.184 1.00 0.00 C +ATOM 8 H6 MOL 1 17.620 18.493 18.985 1.00 0.00 H +ATOM 9 H7 MOL 1 19.289 18.110 18.634 1.00 0.00 H +ATOM 10 C4 MOL 1 18.950 20.204 18.710 1.00 0.00 C +ATOM 11 H8 MOL 1 18.141 20.870 19.013 1.00 0.00 H +ATOM 12 C5 MOL 1 20.215 20.560 19.489 1.00 0.00 C +ATOM 13 H9 MOL 1 21.052 20.047 19.023 1.00 0.00 H +ATOM 14 H10 MOL 1 20.438 21.624 19.488 1.00 0.00 H +ATOM 15 O1 MOL 1 19.090 20.227 17.316 1.00 0.00 O +ATOM 16 H1 MOL 1 19.246 21.115 17.028 1.00 0.00 H CONECT 1 2 3 4 12 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-5.pdb b/input_files/cd-set1/pdb/guest-5.pdb index 4d8ac41..3269bae 100644 --- a/input_files/cd-set1/pdb/guest-5.pdb +++ b/input_files/cd-set1/pdb/guest-5.pdb @@ -1,25 +1,25 @@ -ATOM 1 C1 MOL 1 1.871 -0.723 -0.191 1.00 0.00 C -ATOM 2 H2 MOL 1 2.520 -1.199 0.540 1.00 0.00 H -ATOM 3 H3 MOL 1 2.386 -0.812 -1.145 1.00 0.00 H -ATOM 4 C2 MOL 1 1.755 0.765 0.180 1.00 0.00 C -ATOM 5 H4 MOL 1 1.725 0.867 1.263 1.00 0.00 H -ATOM 6 H5 MOL 1 2.671 1.257 -0.134 1.00 0.00 H -ATOM 7 C3 MOL 1 0.551 1.517 -0.402 1.00 0.00 C -ATOM 8 H6 MOL 1 0.382 1.222 -1.437 1.00 0.00 H -ATOM 9 H7 MOL 1 0.790 2.576 -0.440 1.00 0.00 H -ATOM 10 C4 MOL 1 -0.730 1.368 0.432 1.00 0.00 C -ATOM 11 H8 MOL 1 -0.493 1.624 1.462 1.00 0.00 H -ATOM 12 H9 MOL 1 -1.468 2.091 0.095 1.00 0.00 H -ATOM 13 C5 MOL 1 -1.417 -0.000 0.419 1.00 0.00 C -ATOM 14 H10 MOL 1 -2.199 0.032 1.168 1.00 0.00 H -ATOM 15 C6 MOL 1 -0.519 -1.200 0.753 1.00 0.00 C -ATOM 16 H11 MOL 1 -0.067 -1.052 1.731 1.00 0.00 H -ATOM 17 H12 MOL 1 -1.176 -2.059 0.842 1.00 0.00 H -ATOM 18 C7 MOL 1 0.560 -1.521 -0.291 1.00 0.00 C -ATOM 19 H13 MOL 1 0.810 -2.576 -0.219 1.00 0.00 H -ATOM 20 H14 MOL 1 0.135 -1.405 -1.283 1.00 0.00 H -ATOM 21 O1 MOL 1 -2.113 -0.213 -0.790 1.00 0.00 O -ATOM 22 H1 MOL 1 -1.532 -0.090 -1.526 1.00 0.00 H +ATOM 1 C1 MOL 1 18.769 19.181 20.046 1.00 0.00 C +ATOM 2 H2 MOL 1 18.199 19.780 20.752 1.00 0.00 H +ATOM 3 H3 MOL 1 18.810 18.182 20.473 1.00 0.00 H +ATOM 4 C2 MOL 1 20.193 19.758 19.979 1.00 0.00 C +ATOM 5 H4 MOL 1 20.147 20.843 20.046 1.00 0.00 H +ATOM 6 H5 MOL 1 20.724 19.433 20.869 1.00 0.00 H +ATOM 7 C3 MOL 1 21.015 19.392 18.736 1.00 0.00 C +ATOM 8 H6 MOL 1 20.862 18.346 18.474 1.00 0.00 H +ATOM 9 H7 MOL 1 22.070 19.476 18.983 1.00 0.00 H +ATOM 10 C4 MOL 1 20.753 20.309 17.533 1.00 0.00 C +ATOM 11 H8 MOL 1 20.867 21.339 17.862 1.00 0.00 H +ATOM 12 H9 MOL 1 21.514 20.139 16.776 1.00 0.00 H +ATOM 13 C5 MOL 1 19.398 20.173 16.832 1.00 0.00 C +ATOM 14 H10 MOL 1 19.328 20.986 16.120 1.00 0.00 H +ATOM 15 C6 MOL 1 18.165 20.261 17.743 1.00 0.00 C +ATOM 16 H11 MOL 1 18.180 21.206 18.282 1.00 0.00 H +ATOM 17 H12 MOL 1 17.301 20.291 17.088 1.00 0.00 H +ATOM 18 C7 MOL 1 17.990 19.091 18.722 1.00 0.00 C +ATOM 19 H13 MOL 1 16.935 18.998 18.966 1.00 0.00 H +ATOM 20 H14 MOL 1 18.238 18.166 18.213 1.00 0.00 H +ATOM 21 O1 MOL 1 19.350 19.013 16.030 1.00 0.00 O +ATOM 22 H1 MOL 1 19.572 18.251 16.545 1.00 0.00 H CONECT 1 2 3 4 18 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-6.pdb b/input_files/cd-set1/pdb/guest-6.pdb index 198ed5c..43ab1ba 100644 --- a/input_files/cd-set1/pdb/guest-6.pdb +++ b/input_files/cd-set1/pdb/guest-6.pdb @@ -1,16 +1,16 @@ -ATOM 1 C1 MOL 1 1.297 0.012 -0.000 1.00 0.00 C -ATOM 2 O1 MOL 1 1.381 1.243 0.000 1.00 0.00 O -ATOM 3 O2 MOL 1 2.194 -0.836 -0.000 1.00 0.00 O -ATOM 4 C2 MOL 1 -0.143 -0.581 0.000 1.00 0.00 C -ATOM 5 H1 MOL 1 -0.229 -1.236 0.867 1.00 0.00 H -ATOM 6 H2 MOL 1 -0.229 -1.236 -0.867 1.00 0.00 H -ATOM 7 C3 MOL 1 -1.273 0.444 0.000 1.00 0.00 C -ATOM 8 H3 MOL 1 -1.165 1.092 0.864 1.00 0.00 H -ATOM 9 H4 MOL 1 -1.165 1.092 -0.864 1.00 0.00 H -ATOM 10 C4 MOL 1 -2.667 -0.190 -0.000 1.00 0.00 C -ATOM 11 H5 MOL 1 -2.815 -0.819 0.876 1.00 0.00 H -ATOM 12 H6 MOL 1 -3.455 0.562 0.000 1.00 0.00 H -ATOM 13 H7 MOL 1 -2.815 -0.819 -0.876 1.00 0.00 H +ATOM 1 C1 MOL 1 19.303 19.408 18.199 1.00 0.00 C +ATOM 2 O1 MOL 1 19.979 20.385 17.866 1.00 0.00 O +ATOM 3 O2 MOL 1 18.728 18.574 17.493 1.00 0.00 O +ATOM 4 C2 MOL 1 19.138 19.173 19.729 1.00 0.00 C +ATOM 5 H1 MOL 1 19.496 18.167 19.948 1.00 0.00 H +ATOM 6 H2 MOL 1 18.070 19.153 19.946 1.00 0.00 H +ATOM 7 C3 MOL 1 19.838 20.188 20.627 1.00 0.00 C +ATOM 8 H3 MOL 1 20.898 20.200 20.390 1.00 0.00 H +ATOM 9 H4 MOL 1 19.476 21.183 20.388 1.00 0.00 H +ATOM 10 C4 MOL 1 19.645 19.912 22.121 1.00 0.00 C +ATOM 11 H5 MOL 1 20.032 18.932 22.395 1.00 0.00 H +ATOM 12 H6 MOL 1 20.154 20.650 22.739 1.00 0.00 H +ATOM 13 H7 MOL 1 18.591 19.929 22.393 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-7.pdb b/input_files/cd-set1/pdb/guest-7.pdb index b71c0ea..9258026 100644 --- a/input_files/cd-set1/pdb/guest-7.pdb +++ b/input_files/cd-set1/pdb/guest-7.pdb @@ -1,22 +1,22 @@ -ATOM 1 C1 MOL 1 2.483 0.040 -0.000 1.00 0.00 C -ATOM 2 O1 MOL 1 3.436 -0.744 0.000 1.00 0.00 O -ATOM 3 O2 MOL 1 2.481 1.274 -0.000 1.00 0.00 O -ATOM 4 C2 MOL 1 1.088 -0.652 -0.000 1.00 0.00 C -ATOM 5 H1 MOL 1 1.048 -1.311 0.867 1.00 0.00 H -ATOM 6 H2 MOL 1 1.048 -1.311 -0.867 1.00 0.00 H -ATOM 7 C3 MOL 1 -0.109 0.294 0.000 1.00 0.00 C -ATOM 8 H3 MOL 1 -0.043 0.948 0.865 1.00 0.00 H -ATOM 9 H4 MOL 1 -0.043 0.948 -0.865 1.00 0.00 H -ATOM 10 C4 MOL 1 -1.461 -0.426 -0.000 1.00 0.00 C -ATOM 11 H5 MOL 1 -1.527 -1.080 0.870 1.00 0.00 H -ATOM 12 H6 MOL 1 -1.527 -1.080 -0.870 1.00 0.00 H -ATOM 13 C5 MOL 1 -2.662 0.523 0.000 1.00 0.00 C -ATOM 14 H7 MOL 1 -2.604 1.175 0.870 1.00 0.00 H -ATOM 15 H8 MOL 1 -2.604 1.175 -0.870 1.00 0.00 H -ATOM 16 C6 MOL 1 -4.009 -0.201 -0.000 1.00 0.00 C -ATOM 17 H9 MOL 1 -4.112 -0.836 0.876 1.00 0.00 H -ATOM 18 H10 MOL 1 -4.841 0.500 0.000 1.00 0.00 H -ATOM 19 H11 MOL 1 -4.112 -0.836 -0.877 1.00 0.00 H +ATOM 1 C1 MOL 1 19.569 20.438 16.903 1.00 0.00 C +ATOM 2 O1 MOL 1 18.852 20.513 15.901 1.00 0.00 O +ATOM 3 O2 MOL 1 20.784 20.623 17.015 1.00 0.00 O +ATOM 4 C2 MOL 1 18.807 20.050 18.204 1.00 0.00 C +ATOM 5 H1 MOL 1 18.299 19.104 18.018 1.00 0.00 H +ATOM 6 H2 MOL 1 18.012 20.782 18.350 1.00 0.00 H +ATOM 7 C3 MOL 1 19.669 19.949 19.459 1.00 0.00 C +ATOM 8 H3 MOL 1 20.459 19.224 19.288 1.00 0.00 H +ATOM 9 H4 MOL 1 20.173 20.898 19.619 1.00 0.00 H +ATOM 10 C4 MOL 1 18.881 19.566 20.716 1.00 0.00 C +ATOM 11 H5 MOL 1 18.378 18.612 20.555 1.00 0.00 H +ATOM 12 H6 MOL 1 18.090 20.296 20.888 1.00 0.00 H +ATOM 13 C5 MOL 1 19.746 19.464 21.975 1.00 0.00 C +ATOM 14 H7 MOL 1 20.535 18.733 21.810 1.00 0.00 H +ATOM 15 H8 MOL 1 20.248 20.416 22.143 1.00 0.00 H +ATOM 16 C6 MOL 1 18.955 19.082 23.227 1.00 0.00 C +ATOM 17 H9 MOL 1 18.469 18.118 23.103 1.00 0.00 H +ATOM 18 H10 MOL 1 19.597 19.018 24.103 1.00 0.00 H +ATOM 19 H11 MOL 1 18.179 19.814 23.438 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-8.pdb b/input_files/cd-set1/pdb/guest-8.pdb index 94d48cb..03e92b9 100644 --- a/input_files/cd-set1/pdb/guest-8.pdb +++ b/input_files/cd-set1/pdb/guest-8.pdb @@ -1,28 +1,28 @@ -ATOM 1 C1 MOL 1 3.707 0.072 0.000 1.00 0.00 C -ATOM 2 O1 MOL 1 3.666 1.306 0.000 1.00 0.00 O -ATOM 3 O2 MOL 1 4.684 -0.681 -0.000 1.00 0.00 O -ATOM 4 C2 MOL 1 2.334 -0.663 0.000 1.00 0.00 C -ATOM 5 H1 MOL 1 2.315 -1.323 0.867 1.00 0.00 H -ATOM 6 H2 MOL 1 2.315 -1.323 -0.867 1.00 0.00 H -ATOM 7 C3 MOL 1 1.108 0.245 -0.000 1.00 0.00 C -ATOM 8 H3 MOL 1 1.153 0.900 0.865 1.00 0.00 H -ATOM 9 H4 MOL 1 1.153 0.900 -0.865 1.00 0.00 H -ATOM 10 C4 MOL 1 -0.220 -0.518 0.000 1.00 0.00 C -ATOM 11 H5 MOL 1 -0.265 -1.174 0.870 1.00 0.00 H -ATOM 12 H6 MOL 1 -0.265 -1.174 -0.870 1.00 0.00 H -ATOM 13 C5 MOL 1 -1.450 0.394 -0.000 1.00 0.00 C -ATOM 14 H7 MOL 1 -1.410 1.048 0.870 1.00 0.00 H -ATOM 15 H8 MOL 1 -1.410 1.048 -0.870 1.00 0.00 H -ATOM 16 C6 MOL 1 -2.779 -0.365 0.000 1.00 0.00 C -ATOM 17 H9 MOL 1 -2.821 -1.018 0.871 1.00 0.00 H -ATOM 18 H10 MOL 1 -2.821 -1.018 -0.871 1.00 0.00 H -ATOM 19 C7 MOL 1 -4.006 0.550 -0.000 1.00 0.00 C -ATOM 20 H11 MOL 1 -3.968 1.202 0.870 1.00 0.00 H -ATOM 21 H12 MOL 1 -3.968 1.202 -0.870 1.00 0.00 H -ATOM 22 C8 MOL 1 -5.329 -0.217 0.000 1.00 0.00 C -ATOM 23 H13 MOL 1 -5.412 -0.854 0.877 1.00 0.00 H -ATOM 24 H14 MOL 1 -6.180 0.458 -0.000 1.00 0.00 H -ATOM 25 H15 MOL 1 -5.412 -0.854 -0.877 1.00 0.00 H +ATOM 1 C1 MOL 1 19.633 20.181 15.350 1.00 0.00 C +ATOM 2 O1 MOL 1 19.542 21.403 15.499 1.00 0.00 O +ATOM 3 O2 MOL 1 19.698 19.519 14.311 1.00 0.00 O +ATOM 4 C2 MOL 1 19.675 19.329 16.654 1.00 0.00 C +ATOM 5 H1 MOL 1 20.588 18.735 16.628 1.00 0.00 H +ATOM 6 H2 MOL 1 18.859 18.609 16.601 1.00 0.00 H +ATOM 7 C3 MOL 1 19.597 20.123 17.954 1.00 0.00 C +ATOM 8 H3 MOL 1 20.411 20.841 17.980 1.00 0.00 H +ATOM 9 H4 MOL 1 18.686 20.715 17.953 1.00 0.00 H +ATOM 10 C4 MOL 1 19.641 19.248 19.210 1.00 0.00 C +ATOM 11 H5 MOL 1 20.557 18.655 19.211 1.00 0.00 H +ATOM 12 H6 MOL 1 18.821 18.529 19.184 1.00 0.00 H +ATOM 13 C5 MOL 1 19.562 20.045 20.515 1.00 0.00 C +ATOM 14 H7 MOL 1 20.382 20.762 20.546 1.00 0.00 H +ATOM 15 H8 MOL 1 18.647 20.635 20.519 1.00 0.00 H +ATOM 16 C6 MOL 1 19.606 19.174 21.772 1.00 0.00 C +ATOM 17 H9 MOL 1 20.523 18.585 21.771 1.00 0.00 H +ATOM 18 H10 MOL 1 18.786 18.458 21.744 1.00 0.00 H +ATOM 19 C7 MOL 1 19.528 19.974 23.075 1.00 0.00 C +ATOM 20 H11 MOL 1 20.347 20.689 23.107 1.00 0.00 H +ATOM 21 H12 MOL 1 18.612 20.562 23.080 1.00 0.00 H +ATOM 22 C8 MOL 1 19.572 19.095 24.325 1.00 0.00 C +ATOM 23 H13 MOL 1 20.493 18.519 24.366 1.00 0.00 H +ATOM 24 H14 MOL 1 19.515 19.691 25.232 1.00 0.00 H +ATOM 25 H15 MOL 1 18.744 18.391 24.339 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-s10.pdb b/input_files/cd-set1/pdb/guest-s10.pdb index adf9d46..eef5eec 100644 --- a/input_files/cd-set1/pdb/guest-s10.pdb +++ b/input_files/cd-set1/pdb/guest-s10.pdb @@ -1,23 +1,23 @@ -ATOM 1 N1 MOL 1 -1.547 -1.209 -0.267 1.00 0.00 N -ATOM 2 H1 MOL 1 -1.265 -2.048 0.221 1.00 0.00 H -ATOM 3 H2 MOL 1 -1.125 -1.238 -1.185 1.00 0.00 H -ATOM 4 HN11 MOL 1 -2.548 -1.254 -0.394 1.00 0.00 H -ATOM 5 C1 MOL 1 -1.133 0.054 0.496 1.00 0.00 C -ATOM 6 H3 MOL 1 -1.659 -0.029 1.437 1.00 0.00 H -ATOM 7 C2 MOL 1 -1.644 1.260 -0.279 1.00 0.00 C -ATOM 8 H4 MOL 1 -1.225 1.314 -1.277 1.00 0.00 H -ATOM 9 H5 MOL 1 -1.362 2.162 0.249 1.00 0.00 H -ATOM 10 H6 MOL 1 -2.726 1.252 -0.357 1.00 0.00 H -ATOM 11 C3 MOL 1 0.375 0.006 0.757 1.00 0.00 C -ATOM 12 H7 MOL 1 0.595 0.854 1.398 1.00 0.00 H -ATOM 13 H8 MOL 1 0.599 -0.878 1.350 1.00 0.00 H -ATOM 14 C4 MOL 1 1.290 0.050 -0.473 1.00 0.00 C -ATOM 15 H9 MOL 1 1.107 0.955 -1.044 1.00 0.00 H -ATOM 16 H10 MOL 1 1.084 -0.787 -1.140 1.00 0.00 H -ATOM 17 C5 MOL 1 2.766 -0.003 -0.076 1.00 0.00 C -ATOM 18 H11 MOL 1 3.029 0.839 0.555 1.00 0.00 H -ATOM 19 H12 MOL 1 3.399 0.031 -0.955 1.00 0.00 H -ATOM 20 H13 MOL 1 2.997 -0.914 0.467 1.00 0.00 H +ATOM 1 N1 MOL 1 20.675 19.891 17.089 1.00 0.00 N +ATOM 2 H1 MOL 1 21.489 19.364 17.372 1.00 0.00 H +ATOM 3 H2 MOL 1 20.736 20.800 17.528 1.00 0.00 H +ATOM 4 HN11 MOL 1 20.737 20.033 16.091 1.00 0.00 H +ATOM 5 C1 MOL 1 19.376 19.174 17.475 1.00 0.00 C +ATOM 6 H3 MOL 1 19.427 18.240 16.933 1.00 0.00 H +ATOM 7 C2 MOL 1 18.210 20.007 16.963 1.00 0.00 C +ATOM 8 H4 MOL 1 18.192 20.999 17.399 1.00 0.00 H +ATOM 9 H5 MOL 1 17.283 19.513 17.225 1.00 0.00 H +ATOM 10 H6 MOL 1 18.234 20.104 15.883 1.00 0.00 H +ATOM 11 C3 MOL 1 19.394 18.886 18.978 1.00 0.00 C +ATOM 12 H7 MOL 1 18.518 18.277 19.177 1.00 0.00 H +ATOM 13 H8 MOL 1 20.250 18.253 19.202 1.00 0.00 H +ATOM 14 C4 MOL 1 19.390 20.101 19.914 1.00 0.00 C +ATOM 15 H9 MOL 1 18.512 20.712 19.731 1.00 0.00 H +ATOM 16 H10 MOL 1 20.256 20.736 19.730 1.00 0.00 H +ATOM 17 C5 MOL 1 19.408 19.677 21.384 1.00 0.00 C +ATOM 18 H11 MOL 1 18.537 19.077 21.625 1.00 0.00 H +ATOM 19 H12 MOL 1 19.402 20.545 22.032 1.00 0.00 H +ATOM 20 H13 MOL 1 20.293 19.092 21.616 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-s11.pdb b/input_files/cd-set1/pdb/guest-s11.pdb index 5583ebc..08dce08 100644 --- a/input_files/cd-set1/pdb/guest-s11.pdb +++ b/input_files/cd-set1/pdb/guest-s11.pdb @@ -1,23 +1,23 @@ -ATOM 1 N1 MOL 1 3.104 -0.203 0.000 1.00 0.00 N -ATOM 2 H1 MOL 1 3.176 -0.798 0.814 1.00 0.00 H -ATOM 3 H2 MOL 1 3.176 -0.798 -0.814 1.00 0.00 H -ATOM 4 HN11 MOL 1 3.909 0.409 -0.000 1.00 0.00 H -ATOM 5 C1 MOL 1 1.798 0.575 -0.000 1.00 0.00 C -ATOM 6 H3 MOL 1 1.824 1.201 -0.880 1.00 0.00 H -ATOM 7 H4 MOL 1 1.824 1.201 0.880 1.00 0.00 H -ATOM 8 C2 MOL 1 0.613 -0.380 0.000 1.00 0.00 C -ATOM 9 H5 MOL 1 0.663 -1.022 -0.876 1.00 0.00 H -ATOM 10 H6 MOL 1 0.663 -1.022 0.876 1.00 0.00 H -ATOM 11 C3 MOL 1 -0.717 0.385 0.000 1.00 0.00 C -ATOM 12 H7 MOL 1 -0.760 1.032 -0.873 1.00 0.00 H -ATOM 13 H8 MOL 1 -0.760 1.032 0.873 1.00 0.00 H -ATOM 14 C4 MOL 1 -1.927 -0.553 -0.000 1.00 0.00 C -ATOM 15 H9 MOL 1 -1.879 -1.201 -0.872 1.00 0.00 H -ATOM 16 H10 MOL 1 -1.879 -1.201 0.872 1.00 0.00 H -ATOM 17 C5 MOL 1 -3.252 0.206 0.000 1.00 0.00 C -ATOM 18 H11 MOL 1 -3.344 0.838 -0.878 1.00 0.00 H -ATOM 19 H12 MOL 1 -4.089 -0.484 0.000 1.00 0.00 H -ATOM 20 H13 MOL 1 -3.344 0.838 0.878 1.00 0.00 H +ATOM 1 N1 MOL 1 19.706 18.791 16.515 1.00 0.00 N +ATOM 2 H1 MOL 1 20.709 18.914 16.498 1.00 0.00 H +ATOM 3 H2 MOL 1 19.527 17.797 16.570 1.00 0.00 H +ATOM 4 HN11 MOL 1 19.346 19.115 15.627 1.00 0.00 H +ATOM 5 C1 MOL 1 19.080 19.529 17.687 1.00 0.00 C +ATOM 6 H3 MOL 1 18.015 19.369 17.605 1.00 0.00 H +ATOM 7 H4 MOL 1 19.294 20.576 17.527 1.00 0.00 H +ATOM 8 C2 MOL 1 19.647 19.013 19.001 1.00 0.00 C +ATOM 9 H5 MOL 1 19.453 17.947 19.088 1.00 0.00 H +ATOM 10 H6 MOL 1 20.726 19.148 19.010 1.00 0.00 H +ATOM 11 C3 MOL 1 19.029 19.746 20.199 1.00 0.00 C +ATOM 12 H7 MOL 1 17.949 19.615 20.182 1.00 0.00 H +ATOM 13 H8 MOL 1 19.218 20.813 20.105 1.00 0.00 H +ATOM 14 C4 MOL 1 19.582 19.246 21.536 1.00 0.00 C +ATOM 15 H9 MOL 1 19.395 18.178 21.625 1.00 0.00 H +ATOM 16 H10 MOL 1 20.662 19.374 21.548 1.00 0.00 H +ATOM 17 C5 MOL 1 18.968 19.973 22.729 1.00 0.00 C +ATOM 18 H11 MOL 1 17.892 19.835 22.764 1.00 0.00 H +ATOM 19 H12 MOL 1 19.379 19.598 23.660 1.00 0.00 H +ATOM 20 H13 MOL 1 19.167 21.040 22.686 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-s12.pdb b/input_files/cd-set1/pdb/guest-s12.pdb index d47a0d7..f4635bb 100644 --- a/input_files/cd-set1/pdb/guest-s12.pdb +++ b/input_files/cd-set1/pdb/guest-s12.pdb @@ -1,29 +1,29 @@ -ATOM 1 N1 MOL 1 3.088 -0.493 -0.000 1.00 0.00 N -ATOM 2 H1 MOL 1 3.046 -1.104 -0.803 1.00 0.00 H -ATOM 3 H18 MOL 1 3.046 -1.104 0.803 1.00 0.00 H -ATOM 4 C1 MOL 1 1.868 0.396 0.000 1.00 0.00 C -ATOM 5 H2 MOL 1 1.947 1.020 -0.879 1.00 0.00 H -ATOM 6 H3 MOL 1 1.947 1.020 0.879 1.00 0.00 H -ATOM 7 C2 MOL 1 0.590 -0.432 -0.000 1.00 0.00 C -ATOM 8 H4 MOL 1 0.573 -1.078 -0.875 1.00 0.00 H -ATOM 9 H5 MOL 1 0.573 -1.078 0.875 1.00 0.00 H -ATOM 10 C3 MOL 1 -0.656 0.462 0.000 1.00 0.00 C -ATOM 11 H6 MOL 1 -0.633 1.110 -0.872 1.00 0.00 H -ATOM 12 H7 MOL 1 -0.633 1.110 0.872 1.00 0.00 H -ATOM 13 C4 MOL 1 -1.955 -0.348 0.000 1.00 0.00 C -ATOM 14 H8 MOL 1 -1.973 -0.999 -0.872 1.00 0.00 H -ATOM 15 H9 MOL 1 -1.973 -0.999 0.872 1.00 0.00 H -ATOM 16 C5 MOL 1 -3.204 0.536 -0.000 1.00 0.00 C -ATOM 17 H10 MOL 1 -3.184 1.187 -0.871 1.00 0.00 H -ATOM 18 H11 MOL 1 -3.184 1.187 0.871 1.00 0.00 H -ATOM 19 C6 MOL 1 -4.499 -0.275 0.000 1.00 0.00 C -ATOM 20 H12 MOL 1 -4.565 -0.911 -0.878 1.00 0.00 H -ATOM 21 H13 MOL 1 -5.364 0.378 -0.000 1.00 0.00 H -ATOM 22 H14 MOL 1 -4.565 -0.911 0.878 1.00 0.00 H -ATOM 23 C7 MOL 1 4.396 0.232 0.000 1.00 0.00 C -ATOM 24 H15 MOL 1 4.446 0.847 0.885 1.00 0.00 H -ATOM 25 H16 MOL 1 5.197 -0.491 0.000 1.00 0.00 H -ATOM 26 H17 MOL 1 4.446 0.847 -0.885 1.00 0.00 H +ATOM 1 N1 MOL 1 19.585 19.274 15.717 1.00 0.00 N +ATOM 2 H1 MOL 1 18.781 19.878 15.617 1.00 0.00 H +ATOM 3 H18 MOL 1 19.213 18.336 15.744 1.00 0.00 H +ATOM 4 C1 MOL 1 20.254 19.570 17.038 1.00 0.00 C +ATOM 5 H2 MOL 1 20.624 20.584 16.970 1.00 0.00 H +ATOM 6 H3 MOL 1 21.096 18.896 17.109 1.00 0.00 H +ATOM 7 C2 MOL 1 19.280 19.393 18.195 1.00 0.00 C +ATOM 8 H4 MOL 1 18.428 20.054 18.059 1.00 0.00 H +ATOM 9 H5 MOL 1 18.898 18.374 18.198 1.00 0.00 H +ATOM 10 C3 MOL 1 19.951 19.691 19.541 1.00 0.00 C +ATOM 11 H6 MOL 1 20.337 20.707 19.533 1.00 0.00 H +ATOM 12 H7 MOL 1 20.805 19.033 19.670 1.00 0.00 H +ATOM 13 C4 MOL 1 18.991 19.519 20.721 1.00 0.00 C +ATOM 14 H8 MOL 1 18.134 20.177 20.587 1.00 0.00 H +ATOM 15 H9 MOL 1 18.603 18.503 20.724 1.00 0.00 H +ATOM 16 C5 MOL 1 19.651 19.815 22.070 1.00 0.00 C +ATOM 17 H10 MOL 1 20.040 20.831 22.065 1.00 0.00 H +ATOM 18 H11 MOL 1 20.508 19.159 22.202 1.00 0.00 H +ATOM 19 C6 MOL 1 18.691 19.643 23.246 1.00 0.00 C +ATOM 20 H12 MOL 1 17.840 20.312 23.160 1.00 0.00 H +ATOM 21 H13 MOL 1 19.187 19.859 24.185 1.00 0.00 H +ATOM 22 H14 MOL 1 18.312 18.627 23.298 1.00 0.00 H +ATOM 23 C7 MOL 1 20.465 19.422 14.517 1.00 0.00 C +ATOM 24 H15 MOL 1 21.296 18.741 14.617 1.00 0.00 H +ATOM 25 H16 MOL 1 19.893 19.189 13.633 1.00 0.00 H +ATOM 26 H17 MOL 1 20.820 20.440 14.477 1.00 0.00 H CONECT 1 2 3 4 23 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-s13.pdb b/input_files/cd-set1/pdb/guest-s13.pdb index fb3bba7..2fff592 100644 --- a/input_files/cd-set1/pdb/guest-s13.pdb +++ b/input_files/cd-set1/pdb/guest-s13.pdb @@ -1,29 +1,29 @@ -ATOM 1 C1 MOL 1 4.219 -0.220 0.149 1.00 0.00 C -ATOM 2 H3 MOL 1 5.062 0.408 -0.116 1.00 0.00 H -ATOM 3 H4 MOL 1 4.275 -0.418 1.214 1.00 0.00 H -ATOM 4 H5 MOL 1 4.334 -1.165 -0.373 1.00 0.00 H -ATOM 5 C2 MOL 1 2.899 0.458 -0.220 1.00 0.00 C -ATOM 6 H6 MOL 1 2.888 0.673 -1.286 1.00 0.00 H -ATOM 7 H7 MOL 1 2.831 1.417 0.289 1.00 0.00 H -ATOM 8 C3 MOL 1 1.680 -0.395 0.138 1.00 0.00 C -ATOM 9 H8 MOL 1 1.749 -1.355 -0.368 1.00 0.00 H -ATOM 10 H9 MOL 1 1.686 -0.607 1.204 1.00 0.00 H -ATOM 11 C4 MOL 1 0.354 0.273 -0.238 1.00 0.00 C -ATOM 12 H10 MOL 1 0.338 0.465 -1.309 1.00 0.00 H -ATOM 13 H11 MOL 1 0.312 1.244 0.257 1.00 0.00 H -ATOM 14 C5 MOL 1 -0.858 -0.585 0.146 1.00 0.00 C -ATOM 15 H12 MOL 1 -0.740 -1.577 -0.278 1.00 0.00 H -ATOM 16 H13 MOL 1 -0.901 -0.723 1.225 1.00 0.00 H -ATOM 17 C6 MOL 1 -2.207 -0.071 -0.353 1.00 0.00 C -ATOM 18 H14 MOL 1 -2.174 0.106 -1.419 1.00 0.00 H -ATOM 19 C7 MOL 1 -3.387 -0.961 0.008 1.00 0.00 C -ATOM 20 H15 MOL 1 -3.459 -1.111 1.080 1.00 0.00 H -ATOM 21 H16 MOL 1 -3.250 -1.931 -0.452 1.00 0.00 H -ATOM 22 H17 MOL 1 -4.326 -0.557 -0.355 1.00 0.00 H -ATOM 23 N1 MOL 1 -2.464 1.314 0.247 1.00 0.00 N -ATOM 24 H1 MOL 1 -1.739 1.971 -0.007 1.00 0.00 H -ATOM 25 H2 MOL 1 -3.345 1.697 -0.067 1.00 0.00 H -ATOM 26 HN11 MOL 1 -2.495 1.274 1.257 1.00 0.00 H +ATOM 1 C1 MOL 1 18.910 19.567 23.634 1.00 0.00 C +ATOM 2 H3 MOL 1 19.067 20.285 24.430 1.00 0.00 H +ATOM 3 H4 MOL 1 17.855 19.313 23.620 1.00 0.00 H +ATOM 4 H5 MOL 1 19.466 18.669 23.884 1.00 0.00 H +ATOM 5 C2 MOL 1 19.360 20.140 22.289 1.00 0.00 C +ATOM 6 H6 MOL 1 20.410 20.415 22.346 1.00 0.00 H +ATOM 7 H7 MOL 1 18.811 21.057 22.086 1.00 0.00 H +ATOM 8 C3 MOL 1 19.154 19.158 21.134 1.00 0.00 C +ATOM 9 H8 MOL 1 19.700 18.240 21.338 1.00 0.00 H +ATOM 10 H9 MOL 1 18.104 18.885 21.071 1.00 0.00 H +ATOM 11 C4 MOL 1 19.613 19.720 19.785 1.00 0.00 C +ATOM 12 H10 MOL 1 20.670 19.972 19.840 1.00 0.00 H +ATOM 13 H11 MOL 1 19.075 20.653 19.607 1.00 0.00 H +ATOM 14 C5 MOL 1 19.381 18.733 18.635 1.00 0.00 C +ATOM 15 H12 MOL 1 19.842 17.782 18.884 1.00 0.00 H +ATOM 16 H13 MOL 1 18.318 18.529 18.515 1.00 0.00 H +ATOM 17 C6 MOL 1 19.971 19.147 17.288 1.00 0.00 C +ATOM 18 H14 MOL 1 21.020 19.388 17.393 1.00 0.00 H +ATOM 19 C7 MOL 1 19.762 18.132 16.175 1.00 0.00 C +ATOM 20 H15 MOL 1 18.709 17.914 16.028 1.00 0.00 H +ATOM 21 H16 MOL 1 20.256 17.207 16.444 1.00 0.00 H +ATOM 22 H17 MOL 1 20.186 18.467 15.234 1.00 0.00 H +ATOM 23 N1 MOL 1 19.328 20.465 16.848 1.00 0.00 N +ATOM 24 H1 MOL 1 19.483 21.200 17.524 1.00 0.00 H +ATOM 25 H2 MOL 1 19.699 20.782 15.963 1.00 0.00 H +ATOM 26 HN11 MOL 1 18.328 20.363 16.737 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-s14.pdb b/input_files/cd-set1/pdb/guest-s14.pdb index 35adca9..992c956 100644 --- a/input_files/cd-set1/pdb/guest-s14.pdb +++ b/input_files/cd-set1/pdb/guest-s14.pdb @@ -1,29 +1,29 @@ -ATOM 1 C1 MOL 1 4.528 0.253 -0.000 1.00 0.00 C -ATOM 2 H3 MOL 1 4.600 0.888 -0.877 1.00 0.00 H -ATOM 3 H4 MOL 1 4.600 0.888 0.877 1.00 0.00 H -ATOM 4 H5 MOL 1 5.388 -0.408 0.000 1.00 0.00 H -ATOM 5 C2 MOL 1 3.225 -0.545 0.000 1.00 0.00 C -ATOM 6 H6 MOL 1 3.199 -1.196 0.871 1.00 0.00 H -ATOM 7 H7 MOL 1 3.199 -1.196 -0.871 1.00 0.00 H -ATOM 8 C3 MOL 1 1.983 0.350 -0.000 1.00 0.00 C -ATOM 9 H8 MOL 1 2.009 1.001 0.871 1.00 0.00 H -ATOM 10 H9 MOL 1 2.009 1.001 -0.871 1.00 0.00 H -ATOM 11 C4 MOL 1 0.675 -0.445 0.000 1.00 0.00 C -ATOM 12 H10 MOL 1 0.647 -1.095 0.872 1.00 0.00 H -ATOM 13 H11 MOL 1 0.647 -1.095 -0.872 1.00 0.00 H -ATOM 14 C5 MOL 1 -0.562 0.456 0.000 1.00 0.00 C -ATOM 15 H12 MOL 1 -0.540 1.104 0.873 1.00 0.00 H -ATOM 16 H13 MOL 1 -0.540 1.104 -0.873 1.00 0.00 H -ATOM 17 C6 MOL 1 -1.868 -0.350 -0.000 1.00 0.00 C -ATOM 18 H14 MOL 1 -1.898 -0.994 0.876 1.00 0.00 H -ATOM 19 H15 MOL 1 -1.898 -0.994 -0.876 1.00 0.00 H -ATOM 20 C7 MOL 1 -3.082 0.568 0.000 1.00 0.00 C -ATOM 21 H16 MOL 1 -3.128 1.192 0.880 1.00 0.00 H -ATOM 22 H17 MOL 1 -3.128 1.192 -0.880 1.00 0.00 H -ATOM 23 N1 MOL 1 -4.363 -0.250 -0.000 1.00 0.00 N -ATOM 24 H1 MOL 1 -4.416 -0.848 0.814 1.00 0.00 H -ATOM 25 H2 MOL 1 -4.416 -0.848 -0.814 1.00 0.00 H -ATOM 26 HN11 MOL 1 -5.187 0.335 0.000 1.00 0.00 H +ATOM 1 C1 MOL 1 20.090 18.965 23.655 1.00 0.00 C +ATOM 2 H3 MOL 1 20.229 17.893 23.566 1.00 0.00 H +ATOM 3 H4 MOL 1 21.064 19.435 23.557 1.00 0.00 H +ATOM 4 H5 MOL 1 19.724 19.169 24.655 1.00 0.00 H +ATOM 5 C2 MOL 1 19.116 19.487 22.599 1.00 0.00 C +ATOM 6 H6 MOL 1 18.972 20.556 22.736 1.00 0.00 H +ATOM 7 H7 MOL 1 18.143 19.024 22.745 1.00 0.00 H +ATOM 8 C3 MOL 1 19.595 19.220 21.169 1.00 0.00 C +ATOM 9 H8 MOL 1 20.568 19.682 21.024 1.00 0.00 H +ATOM 10 H9 MOL 1 19.739 18.150 21.032 1.00 0.00 H +ATOM 11 C4 MOL 1 18.622 19.740 20.108 1.00 0.00 C +ATOM 12 H10 MOL 1 18.478 20.810 20.243 1.00 0.00 H +ATOM 13 H11 MOL 1 17.648 19.276 20.252 1.00 0.00 H +ATOM 14 C5 MOL 1 19.106 19.470 18.682 1.00 0.00 C +ATOM 15 H12 MOL 1 20.077 19.936 18.533 1.00 0.00 H +ATOM 16 H13 MOL 1 19.246 18.400 18.542 1.00 0.00 H +ATOM 17 C6 MOL 1 18.125 19.995 17.626 1.00 0.00 C +ATOM 18 H14 MOL 1 17.988 21.066 17.757 1.00 0.00 H +ATOM 19 H15 MOL 1 17.154 19.525 17.766 1.00 0.00 H +ATOM 20 C7 MOL 1 18.629 19.714 16.217 1.00 0.00 C +ATOM 21 H16 MOL 1 19.568 20.205 16.009 1.00 0.00 H +ATOM 22 H17 MOL 1 18.730 18.658 16.018 1.00 0.00 H +ATOM 23 N1 MOL 1 17.643 20.242 15.188 1.00 0.00 N +ATOM 24 H1 MOL 1 17.510 21.240 15.286 1.00 0.00 H +ATOM 25 H2 MOL 1 16.735 19.808 15.294 1.00 0.00 H +ATOM 26 HN11 MOL 1 17.953 20.069 14.242 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-s15.pdb b/input_files/cd-set1/pdb/guest-s15.pdb index 8d682fc..0b0de1b 100644 --- a/input_files/cd-set1/pdb/guest-s15.pdb +++ b/input_files/cd-set1/pdb/guest-s15.pdb @@ -1,32 +1,32 @@ -ATOM 1 C1 MOL 1 -4.865 0.342 -0.104 1.00 0.00 C -ATOM 2 H3 MOL 1 -4.878 1.282 0.440 1.00 0.00 H -ATOM 3 H4 MOL 1 -4.926 0.571 -1.164 1.00 0.00 H -ATOM 4 H5 MOL 1 -5.759 -0.209 0.167 1.00 0.00 H -ATOM 5 C2 MOL 1 -3.607 -0.465 0.216 1.00 0.00 C -ATOM 6 H6 MOL 1 -3.641 -1.413 -0.316 1.00 0.00 H -ATOM 7 H7 MOL 1 -3.593 -0.708 1.276 1.00 0.00 H -ATOM 8 C3 MOL 1 -2.319 0.275 -0.151 1.00 0.00 C -ATOM 9 H8 MOL 1 -2.333 0.517 -1.212 1.00 0.00 H -ATOM 10 H9 MOL 1 -2.287 1.225 0.381 1.00 0.00 H -ATOM 11 C4 MOL 1 -1.058 -0.529 0.169 1.00 0.00 C -ATOM 12 H10 MOL 1 -1.089 -1.479 -0.359 1.00 0.00 H -ATOM 13 H11 MOL 1 -1.037 -0.766 1.230 1.00 0.00 H -ATOM 14 C5 MOL 1 0.231 0.207 -0.209 1.00 0.00 C -ATOM 15 H12 MOL 1 0.222 0.425 -1.275 1.00 0.00 H -ATOM 16 H13 MOL 1 0.236 1.168 0.308 1.00 0.00 H -ATOM 17 C6 MOL 1 1.486 -0.602 0.138 1.00 0.00 C -ATOM 18 H14 MOL 1 1.408 -1.589 -0.307 1.00 0.00 H -ATOM 19 H15 MOL 1 1.552 -0.762 1.213 1.00 0.00 H -ATOM 20 C7 MOL 1 2.802 -0.016 -0.367 1.00 0.00 C -ATOM 21 H16 MOL 1 2.746 0.182 -1.429 1.00 0.00 H -ATOM 22 C8 MOL 1 4.028 -0.857 -0.043 1.00 0.00 C -ATOM 23 H17 MOL 1 4.123 -1.026 1.025 1.00 0.00 H -ATOM 24 H18 MOL 1 3.930 -1.823 -0.522 1.00 0.00 H -ATOM 25 H19 MOL 1 4.942 -0.402 -0.409 1.00 0.00 H -ATOM 26 N1 MOL 1 3.004 1.368 0.259 1.00 0.00 N -ATOM 27 H1 MOL 1 2.246 1.994 0.029 1.00 0.00 H -ATOM 28 H2 MOL 1 3.862 1.798 -0.058 1.00 0.00 H -ATOM 29 HN11 MOL 1 3.051 1.307 1.267 1.00 0.00 H +ATOM 1 C1 MOL 1 19.781 19.678 24.536 1.00 0.00 C +ATOM 2 H3 MOL 1 20.727 19.144 24.536 1.00 0.00 H +ATOM 3 H4 MOL 1 20.000 20.740 24.606 1.00 0.00 H +ATOM 4 H5 MOL 1 19.241 19.393 25.432 1.00 0.00 H +ATOM 5 C2 MOL 1 18.967 19.362 23.282 1.00 0.00 C +ATOM 6 H6 MOL 1 18.014 19.884 23.330 1.00 0.00 H +ATOM 7 H7 MOL 1 18.735 18.300 23.260 1.00 0.00 H +ATOM 8 C3 MOL 1 19.692 19.749 21.992 1.00 0.00 C +ATOM 9 H8 MOL 1 19.923 20.812 22.014 1.00 0.00 H +ATOM 10 H9 MOL 1 20.647 19.227 21.946 1.00 0.00 H +ATOM 11 C4 MOL 1 18.880 19.433 20.735 1.00 0.00 C +ATOM 12 H10 MOL 1 17.925 19.951 20.779 1.00 0.00 H +ATOM 13 H11 MOL 1 18.654 18.370 20.705 1.00 0.00 H +ATOM 14 C5 MOL 1 19.601 19.831 19.443 1.00 0.00 C +ATOM 15 H12 MOL 1 19.809 20.899 19.461 1.00 0.00 H +ATOM 16 H13 MOL 1 20.568 19.324 19.425 1.00 0.00 H +ATOM 17 C6 MOL 1 18.785 19.488 18.192 1.00 0.00 C +ATOM 18 H14 MOL 1 17.795 19.922 18.282 1.00 0.00 H +ATOM 19 H15 MOL 1 18.636 18.412 18.116 1.00 0.00 H +ATOM 20 C7 MOL 1 19.355 20.012 16.876 1.00 0.00 C +ATOM 21 H16 MOL 1 19.542 21.075 16.940 1.00 0.00 H +ATOM 22 C8 MOL 1 18.507 19.691 15.654 1.00 0.00 C +ATOM 23 H17 MOL 1 18.348 18.622 15.550 1.00 0.00 H +ATOM 24 H18 MOL 1 17.537 20.159 15.765 1.00 0.00 H +ATOM 25 H19 MOL 1 18.950 20.071 14.740 1.00 0.00 H +ATOM 26 N1 MOL 1 20.743 19.402 16.656 1.00 0.00 N +ATOM 27 H1 MOL 1 21.373 19.631 17.411 1.00 0.00 H +ATOM 28 H2 MOL 1 21.163 19.732 15.797 1.00 0.00 H +ATOM 29 HN11 MOL 1 20.692 18.394 16.600 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-s16.pdb b/input_files/cd-set1/pdb/guest-s16.pdb index 7fbc0e6..2a40dd3 100644 --- a/input_files/cd-set1/pdb/guest-s16.pdb +++ b/input_files/cd-set1/pdb/guest-s16.pdb @@ -1,16 +1,16 @@ -ATOM 1 C1 MOL 1 -1.557 0.013 -0.029 1.00 0.00 C -ATOM 2 H2 MOL 1 -2.080 0.027 0.920 1.00 0.00 H -ATOM 3 H3 MOL 1 -2.289 0.011 -0.827 1.00 0.00 H -ATOM 4 C2 MOL 1 -0.456 -1.071 -0.071 1.00 0.00 C -ATOM 5 H4 MOL 1 -0.574 -1.955 0.545 1.00 0.00 H -ATOM 6 H5 MOL 1 -0.231 -1.373 -1.087 1.00 0.00 H -ATOM 7 C3 MOL 1 0.544 -0.006 0.386 1.00 0.00 C -ATOM 8 H6 MOL 1 0.633 0.004 1.471 1.00 0.00 H -ATOM 9 C4 MOL 1 -0.440 1.080 -0.092 1.00 0.00 C -ATOM 10 H7 MOL 1 -0.216 1.360 -1.116 1.00 0.00 H -ATOM 11 H8 MOL 1 -0.551 1.976 0.508 1.00 0.00 H -ATOM 12 O1 MOL 1 1.801 -0.093 -0.212 1.00 0.00 O -ATOM 13 H1 MOL 1 2.358 0.601 0.114 1.00 0.00 H +ATOM 1 C1 MOL 1 19.046 19.576 21.076 1.00 0.00 C +ATOM 2 H2 MOL 1 18.962 18.692 21.697 1.00 0.00 H +ATOM 3 H3 MOL 1 18.913 20.451 21.701 1.00 0.00 H +ATOM 4 C2 MOL 1 18.182 19.476 19.799 1.00 0.00 C +ATOM 5 H4 MOL 1 17.289 18.862 19.823 1.00 0.00 H +ATOM 6 H5 MOL 1 17.929 20.455 19.410 1.00 0.00 H +ATOM 7 C3 MOL 1 19.410 18.929 19.067 1.00 0.00 C +ATOM 8 H6 MOL 1 19.433 17.841 19.105 1.00 0.00 H +ATOM 9 C4 MOL 1 20.300 19.533 20.172 1.00 0.00 C +ATOM 10 H7 MOL 1 20.619 20.531 19.889 1.00 0.00 H +ATOM 11 H8 MOL 1 21.158 18.965 20.511 1.00 0.00 H +ATOM 12 O1 MOL 1 19.556 19.382 17.756 1.00 0.00 O +ATOM 13 H1 MOL 1 20.339 19.008 17.375 1.00 0.00 H CONECT 1 2 3 4 9 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-s17.pdb b/input_files/cd-set1/pdb/guest-s17.pdb index 01d22ee..c7f6382 100644 --- a/input_files/cd-set1/pdb/guest-s17.pdb +++ b/input_files/cd-set1/pdb/guest-s17.pdb @@ -1,28 +1,28 @@ -ATOM 1 C1 MOL 1 1.849 0.014 -0.831 1.00 0.00 C -ATOM 2 H2 MOL 1 1.108 0.007 -1.625 1.00 0.00 H -ATOM 3 H3 MOL 1 2.811 0.023 -1.337 1.00 0.00 H -ATOM 4 C2 MOL 1 1.759 -1.296 -0.043 1.00 0.00 C -ATOM 5 H4 MOL 1 1.945 -2.104 -0.748 1.00 0.00 H -ATOM 6 H5 MOL 1 2.573 -1.338 0.679 1.00 0.00 H -ATOM 7 C3 MOL 1 0.441 -1.601 0.689 1.00 0.00 C -ATOM 8 H6 MOL 1 0.407 -1.076 1.638 1.00 0.00 H -ATOM 9 H7 MOL 1 0.463 -2.655 0.952 1.00 0.00 H -ATOM 10 C4 MOL 1 -0.850 -1.324 -0.105 1.00 0.00 C -ATOM 11 H8 MOL 1 -0.668 -1.362 -1.175 1.00 0.00 H -ATOM 12 H9 MOL 1 -1.569 -2.109 0.100 1.00 0.00 H -ATOM 13 C5 MOL 1 -1.575 -0.019 0.229 1.00 0.00 C -ATOM 14 H10 MOL 1 -1.779 -0.022 1.301 1.00 0.00 H -ATOM 15 C6 MOL 1 -0.871 1.301 -0.108 1.00 0.00 C -ATOM 16 H11 MOL 1 -0.690 1.342 -1.178 1.00 0.00 H -ATOM 17 H12 MOL 1 -1.594 2.089 0.097 1.00 0.00 H -ATOM 18 C7 MOL 1 0.413 1.607 0.687 1.00 0.00 C -ATOM 19 H13 MOL 1 0.387 1.080 1.635 1.00 0.00 H -ATOM 20 H14 MOL 1 0.417 2.661 0.950 1.00 0.00 H -ATOM 21 C8 MOL 1 1.737 1.323 -0.044 1.00 0.00 C -ATOM 22 H15 MOL 1 2.549 1.379 0.679 1.00 0.00 H -ATOM 23 H16 MOL 1 1.909 2.134 -0.749 1.00 0.00 H -ATOM 24 O1 MOL 1 -2.796 -0.092 -0.475 1.00 0.00 O -ATOM 25 H1 MOL 1 -3.327 0.664 -0.269 1.00 0.00 H +ATOM 1 C1 MOL 1 18.919 18.942 19.847 1.00 0.00 C +ATOM 2 H2 MOL 1 18.724 17.986 19.369 1.00 0.00 H +ATOM 3 H3 MOL 1 18.743 18.774 20.906 1.00 0.00 H +ATOM 4 C2 MOL 1 17.887 19.967 19.368 1.00 0.00 C +ATOM 5 H4 MOL 1 16.906 19.582 19.643 1.00 0.00 H +ATOM 6 H5 MOL 1 18.011 20.891 19.929 1.00 0.00 H +ATOM 7 C3 MOL 1 17.858 20.306 17.868 1.00 0.00 C +ATOM 8 H6 MOL 1 18.628 21.033 17.632 1.00 0.00 H +ATOM 9 H7 MOL 1 16.920 20.820 17.679 1.00 0.00 H +ATOM 10 C4 MOL 1 17.961 19.108 16.905 1.00 0.00 C +ATOM 11 H8 MOL 1 17.618 18.193 17.378 1.00 0.00 H +ATOM 12 H9 MOL 1 17.298 19.271 16.062 1.00 0.00 H +ATOM 13 C5 MOL 1 19.339 18.861 16.288 1.00 0.00 C +ATOM 14 H10 MOL 1 19.645 19.781 15.788 1.00 0.00 H +ATOM 15 C6 MOL 1 20.479 18.437 17.222 1.00 0.00 C +ATOM 16 H11 MOL 1 20.212 17.502 17.705 1.00 0.00 H +ATOM 17 H12 MOL 1 21.325 18.202 16.578 1.00 0.00 H +ATOM 18 C7 MOL 1 20.936 19.487 18.254 1.00 0.00 C +ATOM 19 H13 MOL 1 20.697 20.481 17.891 1.00 0.00 H +ATOM 20 H14 MOL 1 22.020 19.463 18.318 1.00 0.00 H +ATOM 21 C8 MOL 1 20.399 19.299 19.684 1.00 0.00 C +ATOM 22 H15 MOL 1 20.618 20.199 20.255 1.00 0.00 H +ATOM 23 H16 MOL 1 20.973 18.501 20.152 1.00 0.00 H +ATOM 24 O1 MOL 1 19.128 17.855 15.320 1.00 0.00 O +ATOM 25 H1 MOL 1 19.935 17.689 14.854 1.00 0.00 H CONECT 1 2 3 4 21 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-s18.pdb b/input_files/cd-set1/pdb/guest-s18.pdb index dde1bb9..8ddd85c 100644 --- a/input_files/cd-set1/pdb/guest-s18.pdb +++ b/input_files/cd-set1/pdb/guest-s18.pdb @@ -1,19 +1,19 @@ -ATOM 1 C1 MOL 1 -1.873 0.087 -0.000 1.00 0.00 C -ATOM 2 O1 MOL 1 -1.811 1.320 -0.000 1.00 0.00 O -ATOM 3 O2 MOL 1 -2.863 -0.649 0.000 1.00 0.00 O -ATOM 4 C2 MOL 1 -0.512 -0.671 -0.000 1.00 0.00 C -ATOM 5 H1 MOL 1 -0.505 -1.332 -0.867 1.00 0.00 H -ATOM 6 H2 MOL 1 -0.505 -1.332 0.867 1.00 0.00 H -ATOM 7 C3 MOL 1 0.730 0.215 0.000 1.00 0.00 C -ATOM 8 H3 MOL 1 0.697 0.872 -0.865 1.00 0.00 H -ATOM 9 H4 MOL 1 0.697 0.872 0.865 1.00 0.00 H -ATOM 10 C4 MOL 1 2.045 -0.570 -0.000 1.00 0.00 C -ATOM 11 H5 MOL 1 2.079 -1.226 -0.870 1.00 0.00 H -ATOM 12 H6 MOL 1 2.079 -1.226 0.870 1.00 0.00 H -ATOM 13 C5 MOL 1 3.285 0.326 0.000 1.00 0.00 C -ATOM 14 H7 MOL 1 3.300 0.970 -0.876 1.00 0.00 H -ATOM 15 H8 MOL 1 4.205 -0.255 -0.000 1.00 0.00 H -ATOM 16 H9 MOL 1 3.300 0.970 0.876 1.00 0.00 H +ATOM 1 C1 MOL 1 19.608 20.277 18.117 1.00 0.00 C +ATOM 2 O1 MOL 1 20.816 20.506 18.223 1.00 0.00 O +ATOM 3 O2 MOL 1 18.873 20.380 17.132 1.00 0.00 O +ATOM 4 C2 MOL 1 18.884 19.785 19.406 1.00 0.00 C +ATOM 5 H1 MOL 1 18.411 18.831 19.173 1.00 0.00 H +ATOM 6 H2 MOL 1 18.063 20.474 19.604 1.00 0.00 H +ATOM 7 C3 MOL 1 19.770 19.649 20.641 1.00 0.00 C +ATOM 8 H3 MOL 1 20.587 18.968 20.418 1.00 0.00 H +ATOM 9 H4 MOL 1 20.239 20.607 20.849 1.00 0.00 H +ATOM 10 C4 MOL 1 19.019 19.163 21.885 1.00 0.00 C +ATOM 11 H5 MOL 1 18.552 18.200 21.677 1.00 0.00 H +ATOM 12 H6 MOL 1 18.202 19.849 22.110 1.00 0.00 H +ATOM 13 C5 MOL 1 19.914 19.029 23.118 1.00 0.00 C +ATOM 14 H7 MOL 1 20.721 18.323 22.938 1.00 0.00 H +ATOM 15 H8 MOL 1 19.358 18.683 23.987 1.00 0.00 H +ATOM 16 H9 MOL 1 20.369 19.983 23.374 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-s19.pdb b/input_files/cd-set1/pdb/guest-s19.pdb index f9377ef..3f3c191 100644 --- a/input_files/cd-set1/pdb/guest-s19.pdb +++ b/input_files/cd-set1/pdb/guest-s19.pdb @@ -1,20 +1,20 @@ -ATOM 1 C1 MOL 1 -2.413 0.005 -0.086 1.00 0.00 C -ATOM 2 O1 MOL 1 -2.561 1.229 -0.021 1.00 0.00 O -ATOM 3 O2 MOL 1 -3.243 -0.881 -0.307 1.00 0.00 O -ATOM 4 C2 MOL 1 -0.986 -0.519 0.139 1.00 0.00 C -ATOM 5 H1 MOL 1 -0.871 -1.593 0.082 1.00 0.00 H -ATOM 6 C3 MOL 1 0.057 0.252 0.388 1.00 0.00 C -ATOM 7 H2 MOL 1 -0.114 1.316 0.434 1.00 0.00 H -ATOM 8 C4 MOL 1 1.469 -0.224 0.603 1.00 0.00 C -ATOM 9 H3 MOL 1 1.497 -1.312 0.602 1.00 0.00 H -ATOM 10 H4 MOL 1 1.822 0.093 1.587 1.00 0.00 H -ATOM 11 C5 MOL 1 2.448 0.308 -0.452 1.00 0.00 C -ATOM 12 H5 MOL 1 2.119 -0.023 -1.434 1.00 0.00 H -ATOM 13 H6 MOL 1 2.403 1.395 -0.467 1.00 0.00 H -ATOM 14 C6 MOL 1 3.891 -0.138 -0.213 1.00 0.00 C -ATOM 15 H7 MOL 1 3.973 -1.222 -0.223 1.00 0.00 H -ATOM 16 H8 MOL 1 4.561 0.250 -0.977 1.00 0.00 H -ATOM 17 H9 MOL 1 4.254 0.209 0.751 1.00 0.00 H +ATOM 1 C1 MOL 1 18.805 17.790 17.236 1.00 0.00 C +ATOM 2 O1 MOL 1 19.318 16.678 17.392 1.00 0.00 O +ATOM 3 O2 MOL 1 18.158 18.236 16.285 1.00 0.00 O +ATOM 4 C2 MOL 1 18.987 18.789 18.390 1.00 0.00 C +ATOM 5 H1 MOL 1 18.536 19.760 18.239 1.00 0.00 H +ATOM 6 C3 MOL 1 19.642 18.522 19.506 1.00 0.00 C +ATOM 7 H2 MOL 1 20.072 17.538 19.604 1.00 0.00 H +ATOM 8 C4 MOL 1 19.831 19.470 20.660 1.00 0.00 C +ATOM 9 H3 MOL 1 19.414 20.445 20.411 1.00 0.00 H +ATOM 10 H4 MOL 1 20.897 19.627 20.841 1.00 0.00 H +ATOM 11 C5 MOL 1 19.193 18.966 21.961 1.00 0.00 C +ATOM 12 H5 MOL 1 18.127 18.829 21.799 1.00 0.00 H +ATOM 13 H6 MOL 1 19.592 17.982 22.198 1.00 0.00 H +ATOM 14 C6 MOL 1 19.420 19.905 23.146 1.00 0.00 C +ATOM 15 H7 MOL 1 19.003 20.890 22.951 1.00 0.00 H +ATOM 16 H8 MOL 1 18.954 19.524 24.053 1.00 0.00 H +ATOM 17 H9 MOL 1 20.480 20.032 23.349 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-s20.pdb b/input_files/cd-set1/pdb/guest-s20.pdb index becab90..b8b1a21 100644 --- a/input_files/cd-set1/pdb/guest-s20.pdb +++ b/input_files/cd-set1/pdb/guest-s20.pdb @@ -1,20 +1,20 @@ -ATOM 1 C1 MOL 1 2.229 0.178 0.113 1.00 0.00 C -ATOM 2 O1 MOL 1 2.147 1.276 -0.444 1.00 0.00 O -ATOM 3 O2 MOL 1 3.071 -0.245 0.905 1.00 0.00 O -ATOM 4 C2 MOL 1 1.128 -0.855 -0.290 1.00 0.00 C -ATOM 5 H1 MOL 1 1.044 -1.624 0.471 1.00 0.00 H -ATOM 6 H2 MOL 1 1.496 -1.342 -1.197 1.00 0.00 H -ATOM 7 C3 MOL 1 -0.204 -0.234 -0.590 1.00 0.00 C -ATOM 8 H3 MOL 1 -0.152 0.653 -1.198 1.00 0.00 H -ATOM 9 C4 MOL 1 -1.380 -0.663 -0.162 1.00 0.00 C -ATOM 10 H4 MOL 1 -1.428 -1.542 0.468 1.00 0.00 H -ATOM 11 C5 MOL 1 -2.701 -0.001 -0.458 1.00 0.00 C -ATOM 12 H5 MOL 1 -2.544 0.831 -1.139 1.00 0.00 H -ATOM 13 H6 MOL 1 -3.365 -0.699 -0.970 1.00 0.00 H -ATOM 14 C6 MOL 1 -3.410 0.506 0.804 1.00 0.00 C -ATOM 15 H7 MOL 1 -2.800 1.246 1.312 1.00 0.00 H -ATOM 16 H8 MOL 1 -4.371 0.958 0.568 1.00 0.00 H -ATOM 17 H9 MOL 1 -3.589 -0.308 1.503 1.00 0.00 H +ATOM 1 C1 MOL 1 18.412 19.417 17.666 1.00 0.00 C +ATOM 2 O1 MOL 1 18.577 18.197 17.743 1.00 0.00 O +ATOM 3 O2 MOL 1 17.647 20.068 16.953 1.00 0.00 O +ATOM 4 C2 MOL 1 19.356 20.273 18.570 1.00 0.00 C +ATOM 5 H1 MOL 1 18.929 21.259 18.724 1.00 0.00 H +ATOM 6 H2 MOL 1 20.275 20.410 17.993 1.00 0.00 H +ATOM 7 C3 MOL 1 19.705 19.617 19.873 1.00 0.00 C +ATOM 8 H3 MOL 1 19.959 18.574 19.790 1.00 0.00 H +ATOM 9 C4 MOL 1 19.700 20.194 21.064 1.00 0.00 C +ATOM 10 H4 MOL 1 19.423 21.237 21.148 1.00 0.00 H +ATOM 11 C5 MOL 1 20.030 19.501 22.361 1.00 0.00 C +ATOM 12 H5 MOL 1 20.347 18.482 22.156 1.00 0.00 H +ATOM 13 H6 MOL 1 20.871 19.995 22.848 1.00 0.00 H +ATOM 14 C6 MOL 1 18.849 19.475 23.340 1.00 0.00 C +ATOM 15 H7 MOL 1 18.009 18.942 22.908 1.00 0.00 H +ATOM 16 H8 MOL 1 19.118 18.992 24.276 1.00 0.00 H +ATOM 17 H9 MOL 1 18.514 20.484 23.571 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-s21.pdb b/input_files/cd-set1/pdb/guest-s21.pdb index bd6be94..2ece243 100644 --- a/input_files/cd-set1/pdb/guest-s21.pdb +++ b/input_files/cd-set1/pdb/guest-s21.pdb @@ -1,25 +1,25 @@ -ATOM 1 C1 MOL 1 -3.085 0.116 -0.000 1.00 0.00 C -ATOM 2 O1 MOL 1 -3.012 1.348 0.000 1.00 0.00 O -ATOM 3 O2 MOL 1 -4.082 -0.612 -0.000 1.00 0.00 O -ATOM 4 C2 MOL 1 -1.732 -0.655 0.000 1.00 0.00 C -ATOM 5 H1 MOL 1 -1.730 -1.315 -0.867 1.00 0.00 H -ATOM 6 H2 MOL 1 -1.730 -1.315 0.867 1.00 0.00 H -ATOM 7 C3 MOL 1 -0.483 0.221 -0.000 1.00 0.00 C -ATOM 8 H3 MOL 1 -0.511 0.878 -0.865 1.00 0.00 H -ATOM 9 H4 MOL 1 -0.511 0.878 0.865 1.00 0.00 H -ATOM 10 C4 MOL 1 0.825 -0.576 0.000 1.00 0.00 C -ATOM 11 H5 MOL 1 0.853 -1.232 -0.870 1.00 0.00 H -ATOM 12 H6 MOL 1 0.853 -1.232 0.870 1.00 0.00 H -ATOM 13 C5 MOL 1 2.078 0.303 -0.000 1.00 0.00 C -ATOM 14 H7 MOL 1 2.057 0.958 -0.870 1.00 0.00 H -ATOM 15 H8 MOL 1 2.057 0.959 0.870 1.00 0.00 H -ATOM 16 C6 MOL 1 3.387 -0.489 0.000 1.00 0.00 C -ATOM 17 H9 MOL 1 3.413 -1.142 -0.870 1.00 0.00 H -ATOM 18 H10 MOL 1 3.413 -1.142 0.870 1.00 0.00 H -ATOM 19 C7 MOL 1 4.632 0.400 -0.000 1.00 0.00 C -ATOM 20 H11 MOL 1 4.653 1.043 -0.877 1.00 0.00 H -ATOM 21 H12 MOL 1 5.545 -0.190 0.000 1.00 0.00 H -ATOM 22 H13 MOL 1 4.653 1.043 0.876 1.00 0.00 H +ATOM 1 C1 MOL 1 19.446 19.473 16.722 1.00 0.00 C +ATOM 2 O1 MOL 1 20.631 19.812 16.799 1.00 0.00 O +ATOM 3 O2 MOL 1 18.749 19.278 15.723 1.00 0.00 O +ATOM 4 C2 MOL 1 18.703 19.254 18.073 1.00 0.00 C +ATOM 5 H1 MOL 1 18.307 18.239 18.069 1.00 0.00 H +ATOM 6 H2 MOL 1 17.829 19.906 18.076 1.00 0.00 H +ATOM 7 C3 MOL 1 19.542 19.489 19.325 1.00 0.00 C +ATOM 8 H3 MOL 1 20.412 18.839 19.295 1.00 0.00 H +ATOM 9 H4 MOL 1 19.936 20.502 19.302 1.00 0.00 H +ATOM 10 C4 MOL 1 18.773 19.263 20.630 1.00 0.00 C +ATOM 11 H5 MOL 1 18.382 18.246 20.652 1.00 0.00 H +ATOM 12 H6 MOL 1 17.903 19.919 20.659 1.00 0.00 H +ATOM 13 C5 MOL 1 19.616 19.499 21.886 1.00 0.00 C +ATOM 14 H7 MOL 1 20.485 18.843 21.863 1.00 0.00 H +ATOM 15 H8 MOL 1 20.007 20.516 21.871 1.00 0.00 H +ATOM 16 C6 MOL 1 18.852 19.275 23.192 1.00 0.00 C +ATOM 17 H9 MOL 1 18.463 18.258 23.212 1.00 0.00 H +ATOM 18 H10 MOL 1 17.985 19.931 23.220 1.00 0.00 H +ATOM 19 C7 MOL 1 19.704 19.513 24.440 1.00 0.00 C +ATOM 20 H11 MOL 1 20.563 18.847 24.460 1.00 0.00 H +ATOM 21 H12 MOL 1 19.135 19.346 25.351 1.00 0.00 H +ATOM 22 H13 MOL 1 20.081 20.532 24.467 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-s22.pdb b/input_files/cd-set1/pdb/guest-s22.pdb index 3f5ec97..3476757 100644 --- a/input_files/cd-set1/pdb/guest-s22.pdb +++ b/input_files/cd-set1/pdb/guest-s22.pdb @@ -1,23 +1,23 @@ -ATOM 1 C1 MOL 1 -4.529 0.050 -0.508 1.00 0.00 C -ATOM 2 H1 MOL 1 -4.479 -0.604 -1.363 1.00 0.00 H -ATOM 3 H2 MOL 1 -5.447 0.597 -0.375 1.00 0.00 H -ATOM 4 C2 MOL 1 -3.517 0.176 0.330 1.00 0.00 C -ATOM 5 H3 MOL 1 -3.621 0.851 1.167 1.00 0.00 H -ATOM 6 C3 MOL 1 -2.193 -0.532 0.228 1.00 0.00 C -ATOM 7 H4 MOL 1 -2.200 -1.197 -0.631 1.00 0.00 H -ATOM 8 H5 MOL 1 -2.062 -1.161 1.108 1.00 0.00 H -ATOM 9 C4 MOL 1 -1.000 0.431 0.130 1.00 0.00 C -ATOM 10 H6 MOL 1 -1.125 1.056 -0.753 1.00 0.00 H -ATOM 11 H7 MOL 1 -1.020 1.108 0.984 1.00 0.00 H -ATOM 12 C5 MOL 1 0.350 -0.289 0.076 1.00 0.00 C -ATOM 13 H8 MOL 1 0.370 -0.968 -0.772 1.00 0.00 H -ATOM 14 H9 MOL 1 0.466 -0.917 0.954 1.00 0.00 H -ATOM 15 C6 MOL 1 1.542 0.658 -0.018 1.00 0.00 C -ATOM 16 H10 MOL 1 1.457 1.287 -0.904 1.00 0.00 H -ATOM 17 H11 MOL 1 1.546 1.346 0.827 1.00 0.00 H -ATOM 18 C7 MOL 1 2.937 -0.034 -0.065 1.00 0.00 C -ATOM 19 O1 MOL 1 2.935 -1.267 -0.010 1.00 0.00 O -ATOM 20 O2 MOL 1 3.887 0.748 -0.150 1.00 0.00 O +ATOM 1 C1 MOL 1 19.095 20.631 23.934 1.00 0.00 C +ATOM 2 H1 MOL 1 18.069 20.948 23.850 1.00 0.00 H +ATOM 3 H2 MOL 1 19.628 20.958 24.811 1.00 0.00 H +ATOM 4 C2 MOL 1 19.669 19.884 23.010 1.00 0.00 C +ATOM 5 H3 MOL 1 20.703 19.601 23.144 1.00 0.00 H +ATOM 6 C3 MOL 1 19.018 19.385 21.748 1.00 0.00 C +ATOM 7 H4 MOL 1 17.981 19.707 21.721 1.00 0.00 H +ATOM 8 H5 MOL 1 19.006 18.296 21.765 1.00 0.00 H +ATOM 9 C4 MOL 1 19.740 19.849 20.473 1.00 0.00 C +ATOM 10 H6 MOL 1 19.747 20.937 20.450 1.00 0.00 H +ATOM 11 H7 MOL 1 20.784 19.541 20.526 1.00 0.00 H +ATOM 12 C5 MOL 1 19.106 19.301 19.192 1.00 0.00 C +ATOM 13 H8 MOL 1 18.064 19.602 19.140 1.00 0.00 H +ATOM 14 H9 MOL 1 19.094 18.216 19.224 1.00 0.00 H +ATOM 15 C6 MOL 1 19.817 19.752 17.920 1.00 0.00 C +ATOM 16 H10 MOL 1 19.825 20.840 17.856 1.00 0.00 H +ATOM 17 H11 MOL 1 20.865 19.455 17.946 1.00 0.00 H +ATOM 18 C7 MOL 1 19.210 19.208 16.592 1.00 0.00 C +ATOM 19 O1 MOL 1 18.231 18.465 16.705 1.00 0.00 O +ATOM 20 O2 MOL 1 19.793 19.591 15.575 1.00 0.00 O CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/pdb/guest-s9.pdb b/input_files/cd-set1/pdb/guest-s9.pdb index 2034096..069ff46 100644 --- a/input_files/cd-set1/pdb/guest-s9.pdb +++ b/input_files/cd-set1/pdb/guest-s9.pdb @@ -1,23 +1,23 @@ -ATOM 1 C1 MOL 1 3.215 -0.228 0.000 1.00 0.00 C -ATOM 2 H14 MOL 1 4.059 0.451 -0.000 1.00 0.00 H -ATOM 3 H3 MOL 1 3.298 -0.860 0.878 1.00 0.00 H -ATOM 4 H4 MOL 1 3.298 -0.860 -0.878 1.00 0.00 H -ATOM 5 C2 MOL 1 1.902 0.553 -0.000 1.00 0.00 C -ATOM 6 H5 MOL 1 1.863 1.200 -0.872 1.00 0.00 H -ATOM 7 H6 MOL 1 1.863 1.200 0.872 1.00 0.00 H -ATOM 8 C3 MOL 1 0.679 -0.372 -0.000 1.00 0.00 C -ATOM 9 H7 MOL 1 0.713 -1.017 -0.875 1.00 0.00 H -ATOM 10 H8 MOL 1 0.713 -1.017 0.875 1.00 0.00 H -ATOM 11 C4 MOL 1 -0.620 0.423 0.000 1.00 0.00 C -ATOM 12 H9 MOL 1 -0.715 1.045 -0.879 1.00 0.00 H -ATOM 13 H10 MOL 1 -0.715 1.045 0.879 1.00 0.00 H -ATOM 14 N1 MOL 1 -1.817 -0.497 -0.000 1.00 0.00 N -ATOM 15 H1 MOL 1 -1.760 -1.106 0.803 1.00 0.00 H -ATOM 16 H2 MOL 1 -1.760 -1.106 -0.803 1.00 0.00 H -ATOM 17 C5 MOL 1 -3.142 0.196 0.000 1.00 0.00 C -ATOM 18 H11 MOL 1 -3.209 0.809 -0.885 1.00 0.00 H -ATOM 19 H12 MOL 1 -3.925 -0.547 -0.000 1.00 0.00 H -ATOM 20 H13 MOL 1 -3.209 0.809 0.885 1.00 0.00 H +ATOM 1 C1 MOL 1 19.537 19.756 22.115 1.00 0.00 C +ATOM 2 H14 MOL 1 18.810 20.077 22.850 1.00 0.00 H +ATOM 3 H3 MOL 1 19.830 18.740 22.359 1.00 0.00 H +ATOM 4 H4 MOL 1 20.412 20.390 22.215 1.00 0.00 H +ATOM 5 C2 MOL 1 18.948 19.840 20.708 1.00 0.00 C +ATOM 6 H5 MOL 1 18.635 20.861 20.505 1.00 0.00 H +ATOM 7 H6 MOL 1 18.057 19.222 20.649 1.00 0.00 H +ATOM 8 C3 MOL 1 19.947 19.394 19.634 1.00 0.00 C +ATOM 9 H7 MOL 1 20.838 20.015 19.688 1.00 0.00 H +ATOM 10 H8 MOL 1 20.258 18.370 19.832 1.00 0.00 H +ATOM 11 C4 MOL 1 19.343 19.484 18.239 1.00 0.00 C +ATOM 12 H9 MOL 1 19.062 20.496 17.984 1.00 0.00 H +ATOM 13 H10 MOL 1 18.479 18.844 18.129 1.00 0.00 H +ATOM 14 N1 MOL 1 20.335 19.042 17.190 1.00 0.00 N +ATOM 15 H1 MOL 1 20.633 18.101 17.400 1.00 0.00 H +ATOM 16 H2 MOL 1 21.166 19.610 17.268 1.00 0.00 H +ATOM 17 C5 MOL 1 19.829 19.097 15.784 1.00 0.00 C +ATOM 18 H11 MOL 1 19.555 20.116 15.557 1.00 0.00 H +ATOM 19 H12 MOL 1 20.610 18.763 15.118 1.00 0.00 H +ATOM 20 H13 MOL 1 18.968 18.452 15.703 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set1/sd/guest-1.sd b/input_files/cd-set1/sd/guest-1.sd index d9d0d90..87ef636 100644 --- a/input_files/cd-set1/sd/guest-1.sd +++ b/input_files/cd-set1/sd/guest-1.sd @@ -2,23 +2,23 @@ -ISIS- 3D 17 16 0 0 0 0 0 0 0 0 0 - -2.4520 -0.3090 -0.0000 N 0 0 0 0 0 - -2.4840 -0.9080 0.8140 H 0 0 0 0 0 - -2.4840 -0.9080 -0.8140 H 0 0 0 0 0 - -3.2960 0.2480 -0.0000 H 0 0 0 0 0 - -1.2000 0.5530 0.0000 C 0 0 0 0 0 - -1.2680 1.1760 0.8800 H 0 0 0 0 0 - -1.2680 1.1760 -0.8800 H 0 0 0 0 0 - 0.0460 -0.3210 0.0000 C 0 0 0 0 0 - 0.0390 -0.9650 0.8760 H 0 0 0 0 0 - 0.0390 -0.9650 -0.8760 H 0 0 0 0 0 - 1.3220 0.5300 0.0000 C 0 0 0 0 0 - 1.3220 1.1770 0.8720 H 0 0 0 0 0 - 1.3220 1.1770 -0.8720 H 0 0 0 0 0 - 2.5850 -0.3310 0.0000 C 0 0 0 0 0 - 2.6290 -0.9660 0.8790 H 0 0 0 0 0 - 3.4680 0.2960 -0.0000 H 0 0 0 0 0 - 2.6290 -0.9660 -0.8790 H 0 0 0 0 0 + 19.8428 19.2289 17.4843 N 0 0 0 0 0 + 18.8598 19.4251 17.3519 H 0 0 0 0 0 + 19.9546 18.2244 17.4528 H 0 0 0 0 0 + 20.3384 19.6141 16.6915 H 0 0 0 0 0 + 20.3449 19.7973 18.8016 C 0 0 0 0 0 + 20.2167 20.8678 18.7316 H 0 0 0 0 0 + 21.4002 19.5698 18.8406 H 0 0 0 0 0 + 19.5754 19.1936 19.9677 C 0 0 0 0 0 + 18.5150 19.4049 19.8526 H 0 0 0 0 0 + 19.6932 18.1128 19.9611 H 0 0 0 0 0 + 20.0669 19.7544 21.3080 C 0 0 0 0 0 + 19.9546 20.8344 21.3081 H 0 0 0 0 0 + 21.1274 19.5482 21.4161 H 0 0 0 0 0 + 19.3051 19.1593 22.4921 C 0 0 0 0 0 + 18.2441 19.3783 22.4282 H 0 0 0 0 0 + 19.6732 19.5731 23.4227 H 0 0 0 0 0 + 19.4263 18.0818 22.5372 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-2.sd b/input_files/cd-set1/sd/guest-2.sd index 0828843..24b4e19 100644 --- a/input_files/cd-set1/sd/guest-2.sd +++ b/input_files/cd-set1/sd/guest-2.sd @@ -2,29 +2,29 @@ -ISIS- 3D 23 22 0 0 0 0 0 0 0 0 0 - -3.7160 -0.3400 -0.0000 N 0 0 0 0 0 - -3.7470 -0.9390 -0.8140 H 0 0 0 0 0 - -4.5610 0.2150 0.0000 H 0 0 0 0 0 - -3.7470 -0.9390 0.8140 H 0 0 0 0 0 - -2.4660 0.5250 0.0000 C 0 0 0 0 0 - -2.5350 1.1480 0.8800 H 0 0 0 0 0 - -2.5350 1.1480 -0.8800 H 0 0 0 0 0 - -1.2190 -0.3470 -0.0000 C 0 0 0 0 0 - -1.2250 -0.9910 0.8760 H 0 0 0 0 0 - -1.2250 -0.9910 -0.8760 H 0 0 0 0 0 - 0.0560 0.5070 -0.0000 C 0 0 0 0 0 - 0.0540 1.1550 0.8730 H 0 0 0 0 0 - 0.0540 1.1550 -0.8730 H 0 0 0 0 0 - 1.3260 -0.3470 0.0000 C 0 0 0 0 0 - 1.3230 -0.9980 0.8720 H 0 0 0 0 0 - 1.3230 -0.9980 -0.8720 H 0 0 0 0 0 - 2.6040 0.4950 -0.0000 C 0 0 0 0 0 - 2.6060 1.1460 0.8710 H 0 0 0 0 0 - 2.6060 1.1460 -0.8710 H 0 0 0 0 0 - 3.8710 -0.3590 0.0000 C 0 0 0 0 0 - 3.9160 -0.9960 0.8780 H 0 0 0 0 0 - 4.7580 0.2650 0.0000 H 0 0 0 0 0 - 3.9160 -0.9960 -0.8780 H 0 0 0 0 0 + 18.2793 19.5291 15.9838 N 0 0 0 0 0 + 17.5202 18.8623 16.0221 H 0 0 0 0 0 + 18.7547 19.3965 15.1015 H 0 0 0 0 0 + 17.8668 20.4521 15.9700 H 0 0 0 0 0 + 19.2184 19.3631 17.1677 C 0 0 0 0 0 + 20.0072 20.0876 17.0259 H 0 0 0 0 0 + 19.6325 18.3689 17.0822 H 0 0 0 0 0 + 18.4653 19.5701 18.4736 C 0 0 0 0 0 + 18.0240 20.5637 18.4860 H 0 0 0 0 0 + 17.6510 18.8528 18.5420 H 0 0 0 0 0 + 19.3955 19.4069 19.6831 C 0 0 0 0 0 + 20.2124 20.1202 19.6065 H 0 0 0 0 0 + 19.8406 18.4152 19.6624 H 0 0 0 0 0 + 18.6617 19.6103 21.0107 C 0 0 0 0 0 + 18.2130 20.6016 21.0267 H 0 0 0 0 0 + 17.8417 18.8985 21.0824 H 0 0 0 0 0 + 19.5805 19.4498 22.2241 C 0 0 0 0 0 + 20.4001 20.1606 22.1513 H 0 0 0 0 0 + 20.0292 18.4594 22.2070 H 0 0 0 0 0 + 18.8464 19.6532 23.5486 C 0 0 0 0 0 + 18.4164 20.6481 23.6113 H 0 0 0 0 0 + 19.5227 19.5332 24.3879 H 0 0 0 0 0 + 18.0425 18.9333 23.6674 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-3.sd b/input_files/cd-set1/sd/guest-3.sd index b40c692..fa7291f 100644 --- a/input_files/cd-set1/sd/guest-3.sd +++ b/input_files/cd-set1/sd/guest-3.sd @@ -2,35 +2,35 @@ -ISIS- 3D 29 28 0 0 0 0 0 0 0 0 0 - 5.1550 -0.3740 0.0000 C 0 0 0 0 0 - 5.2000 -1.0130 -0.8770 H 0 0 0 0 0 - 6.0430 0.2490 0.0000 H 0 0 0 0 0 - 5.2000 -1.0130 0.8770 H 0 0 0 0 0 - 3.8860 0.4770 -0.0000 C 0 0 0 0 0 - 3.8880 1.1290 -0.8710 H 0 0 0 0 0 - 3.8880 1.1290 0.8710 H 0 0 0 0 0 - 2.6070 -0.3630 0.0000 C 0 0 0 0 0 - 2.6060 -1.0160 -0.8710 H 0 0 0 0 0 - 2.6060 -1.0160 0.8710 H 0 0 0 0 0 - 1.3330 0.4840 -0.0000 C 0 0 0 0 0 - 1.3330 1.1350 -0.8710 H 0 0 0 0 0 - 1.3330 1.1350 0.8710 H 0 0 0 0 0 - 0.0570 -0.3600 -0.0000 C 0 0 0 0 0 - 0.0530 -1.0110 -0.8720 H 0 0 0 0 0 - 0.0530 -1.0110 0.8720 H 0 0 0 0 0 - -1.2150 0.4920 0.0000 C 0 0 0 0 0 - -1.2170 1.1410 -0.8730 H 0 0 0 0 0 - -1.2170 1.1410 0.8730 H 0 0 0 0 0 - -2.4880 -0.3630 -0.0000 C 0 0 0 0 0 - -2.4940 -1.0070 -0.8760 H 0 0 0 0 0 - -2.4940 -1.0070 0.8760 H 0 0 0 0 0 - -3.7360 0.5080 0.0000 C 0 0 0 0 0 - -3.8060 1.1310 -0.8800 H 0 0 0 0 0 - -3.8060 1.1310 0.8800 H 0 0 0 0 0 - -4.9850 -0.3580 0.0000 N 0 0 0 0 0 - -5.0150 -0.9580 -0.8140 H 0 0 0 0 0 - -5.8320 0.1950 0.0000 H 0 0 0 0 0 - -5.0150 -0.9580 0.8140 H 0 0 0 0 0 + 18.8908 19.8530 23.7380 C 0 0 0 0 0 + 17.8421 19.5709 23.7265 H 0 0 0 0 0 + 19.3196 19.4904 24.6660 H 0 0 0 0 0 + 18.9409 20.9378 23.7528 H 0 0 0 0 0 + 19.6308 19.2813 22.5297 C 0 0 0 0 0 + 19.5916 18.1945 22.5627 H 0 0 0 0 0 + 20.6829 19.5520 22.5889 H 0 0 0 0 0 + 19.0577 19.7677 21.1969 C 0 0 0 0 0 + 18.0047 19.4976 21.1386 H 0 0 0 0 0 + 19.0960 20.8552 21.1647 H 0 0 0 0 0 + 19.7949 19.1984 19.9833 C 0 0 0 0 0 + 19.7551 18.1122 20.0143 H 0 0 0 0 0 + 20.8464 19.4697 20.0404 H 0 0 0 0 0 + 19.2185 19.6874 18.6532 C 0 0 0 0 0 + 18.1666 19.4152 18.5921 H 0 0 0 0 0 + 19.2592 20.7743 18.6182 H 0 0 0 0 0 + 19.9595 19.1150 17.4420 C 0 0 0 0 0 + 19.9169 18.0284 17.4708 H 0 0 0 0 0 + 21.0108 19.3891 17.4970 H 0 0 0 0 0 + 19.3743 19.6110 16.1141 C 0 0 0 0 0 + 18.3255 19.3312 16.0514 H 0 0 0 0 0 + 19.4231 20.6966 16.0777 H 0 0 0 0 0 + 20.1286 19.0274 14.9281 C 0 0 0 0 0 + 20.0657 17.9496 14.8873 H 0 0 0 0 0 + 21.1683 19.3211 14.9137 H 0 0 0 0 0 + 19.5334 19.5311 13.6235 N 0 0 0 0 0 + 18.5591 19.2713 13.5407 H 0 0 0 0 0 + 20.0157 19.1589 12.8160 H 0 0 0 0 0 + 19.5790 20.5400 13.5651 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-4.sd b/input_files/cd-set1/sd/guest-4.sd index 1dad260..6a59253 100644 --- a/input_files/cd-set1/sd/guest-4.sd +++ b/input_files/cd-set1/sd/guest-4.sd @@ -2,22 +2,22 @@ -ISIS- 3D 16 16 0 0 0 0 0 0 0 0 0 - 1.4680 0.7940 0.0590 C 0 0 0 0 0 - 2.1400 1.2440 -0.6620 H 0 0 0 0 0 - 1.7840 1.1400 1.0380 H 0 0 0 0 0 - 1.4940 -0.7600 0.0050 C 0 0 0 0 0 - 2.0890 -1.1240 -0.8240 H 0 0 0 0 0 - 1.9400 -1.1640 0.9070 H 0 0 0 0 0 - 0.0220 -1.2020 -0.1290 C 0 0 0 0 0 - -0.2060 -2.1070 0.4220 H 0 0 0 0 0 - -0.2370 -1.3800 -1.1680 H 0 0 0 0 0 - -0.7880 -0.0030 0.3500 C 0 0 0 0 0 - -0.7810 0.0270 1.4400 H 0 0 0 0 0 - 0.0040 1.1860 -0.1930 C 0 0 0 0 0 - -0.1990 1.2660 -1.2580 H 0 0 0 0 0 - -0.2680 2.1320 0.2670 H 0 0 0 0 0 - -2.1070 -0.0940 -0.1160 O 0 0 0 0 0 - -2.6110 0.6360 0.2150 H 0 0 0 0 0 + 19.9458 20.0049 20.8963 C 0 0 0 0 0 + 20.8606 19.7309 21.4081 H 0 0 0 0 0 + 19.4596 20.7579 21.5083 H 0 0 0 0 0 + 18.9973 18.7906 20.6855 C 0 0 0 0 0 + 19.4652 17.8587 20.9793 H 0 0 0 0 0 + 18.1059 18.8947 21.2941 H 0 0 0 0 0 + 18.6434 18.7876 19.1839 C 0 0 0 0 0 + 17.6196 18.4930 18.9850 H 0 0 0 0 0 + 19.2893 18.1101 18.6341 H 0 0 0 0 0 + 18.9497 20.2036 18.7105 C 0 0 0 0 0 + 18.1409 20.8696 19.0127 H 0 0 0 0 0 + 20.2153 20.5604 19.4894 C 0 0 0 0 0 + 21.0522 20.0470 19.0228 H 0 0 0 0 0 + 20.4377 21.6239 19.4877 H 0 0 0 0 0 + 19.0905 20.2268 17.3159 O 0 0 0 0 0 + 19.2457 21.1153 17.0279 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-5.sd b/input_files/cd-set1/sd/guest-5.sd index 3bbaa1a..a2d3a0a 100644 --- a/input_files/cd-set1/sd/guest-5.sd +++ b/input_files/cd-set1/sd/guest-5.sd @@ -2,28 +2,28 @@ -ISIS- 3D 22 22 0 0 0 0 0 0 0 0 0 - 1.8710 -0.7230 -0.1910 C 0 0 0 0 0 - 2.5200 -1.1990 0.5400 H 0 0 0 0 0 - 2.3860 -0.8120 -1.1450 H 0 0 0 0 0 - 1.7550 0.7650 0.1800 C 0 0 0 0 0 - 1.7250 0.8670 1.2630 H 0 0 0 0 0 - 2.6710 1.2570 -0.1340 H 0 0 0 0 0 - 0.5510 1.5170 -0.4020 C 0 0 0 0 0 - 0.3820 1.2220 -1.4370 H 0 0 0 0 0 - 0.7900 2.5760 -0.4400 H 0 0 0 0 0 - -0.7300 1.3680 0.4320 C 0 0 0 0 0 - -0.4930 1.6240 1.4620 H 0 0 0 0 0 - -1.4680 2.0910 0.0950 H 0 0 0 0 0 - -1.4170 -0.0000 0.4190 C 0 0 0 0 0 - -2.1990 0.0320 1.1680 H 0 0 0 0 0 - -0.5190 -1.2000 0.7530 C 0 0 0 0 0 - -0.0670 -1.0520 1.7310 H 0 0 0 0 0 - -1.1760 -2.0590 0.8420 H 0 0 0 0 0 - 0.5600 -1.5210 -0.2910 C 0 0 0 0 0 - 0.8100 -2.5760 -0.2190 H 0 0 0 0 0 - 0.1350 -1.4050 -1.2830 H 0 0 0 0 0 - -2.1130 -0.2130 -0.7900 O 0 0 0 0 0 - -1.5320 -0.0900 -1.5260 H 0 0 0 0 0 + 18.7685 19.1808 20.0457 C 0 0 0 0 0 + 18.1988 19.7803 20.7515 H 0 0 0 0 0 + 18.8101 18.1815 20.4735 H 0 0 0 0 0 + 20.1925 19.7579 19.9790 C 0 0 0 0 0 + 20.1471 20.8431 20.0458 H 0 0 0 0 0 + 20.7236 19.4329 20.8689 H 0 0 0 0 0 + 21.0148 19.3920 18.7365 C 0 0 0 0 0 + 20.8623 18.3459 18.4736 H 0 0 0 0 0 + 22.0695 19.4761 18.9826 H 0 0 0 0 0 + 20.7528 20.3089 17.5326 C 0 0 0 0 0 + 20.8674 21.3388 17.8624 H 0 0 0 0 0 + 21.5138 20.1395 16.7756 H 0 0 0 0 0 + 19.3983 20.1727 16.8324 C 0 0 0 0 0 + 19.3277 20.9858 16.1200 H 0 0 0 0 0 + 18.1652 20.2607 17.7434 C 0 0 0 0 0 + 18.1801 21.2056 18.2815 H 0 0 0 0 0 + 17.3013 20.2911 17.0876 H 0 0 0 0 0 + 17.9898 19.0911 18.7225 C 0 0 0 0 0 + 16.9350 18.9977 18.9664 H 0 0 0 0 0 + 18.2383 18.1656 18.2128 H 0 0 0 0 0 + 19.3499 19.0128 16.0301 O 0 0 0 0 0 + 19.5720 18.2514 16.5451 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-6.sd b/input_files/cd-set1/sd/guest-6.sd index 04f3abb..5db5643 100644 --- a/input_files/cd-set1/sd/guest-6.sd +++ b/input_files/cd-set1/sd/guest-6.sd @@ -2,19 +2,19 @@ -ISIS- 3D 13 12 0 0 0 0 0 0 0 0 0 - 1.2970 0.0120 -0.0000 C 0 0 0 0 0 - 1.3810 1.2430 0.0000 O 0 0 0 0 0 - 2.1940 -0.8360 -0.0000 O 0 0 0 0 0 - -0.1430 -0.5810 0.0000 C 0 0 0 0 0 - -0.2290 -1.2360 0.8670 H 0 0 0 0 0 - -0.2290 -1.2360 -0.8670 H 0 0 0 0 0 - -1.2730 0.4440 0.0000 C 0 0 0 0 0 - -1.1650 1.0920 0.8640 H 0 0 0 0 0 - -1.1650 1.0920 -0.8640 H 0 0 0 0 0 - -2.6670 -0.1900 -0.0000 C 0 0 0 0 0 - -2.8150 -0.8190 0.8760 H 0 0 0 0 0 - -3.4550 0.5620 0.0000 H 0 0 0 0 0 - -2.8150 -0.8190 -0.8760 H 0 0 0 0 0 + 19.3030 19.4079 18.1987 C 0 0 0 0 0 + 19.9791 20.3849 17.8659 O 0 0 0 0 0 + 18.7278 18.5743 17.4931 O 0 0 0 0 0 + 19.1378 19.1727 19.7293 C 0 0 0 0 0 + 19.4959 18.1667 19.9480 H 0 0 0 0 0 + 18.0697 19.1530 19.9456 H 0 0 0 0 0 + 19.8384 20.1881 20.6270 C 0 0 0 0 0 + 20.8976 20.2002 20.3905 H 0 0 0 0 0 + 19.4763 21.1830 20.3881 H 0 0 0 0 0 + 19.6450 19.9121 22.1208 C 0 0 0 0 0 + 20.0321 18.9324 22.3950 H 0 0 0 0 0 + 20.1543 20.6501 22.7392 H 0 0 0 0 0 + 18.5911 19.9288 22.3926 H 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-7.sd b/input_files/cd-set1/sd/guest-7.sd index 5ab8266..3021cb2 100644 --- a/input_files/cd-set1/sd/guest-7.sd +++ b/input_files/cd-set1/sd/guest-7.sd @@ -2,25 +2,25 @@ -ISIS- 3D 19 18 0 0 0 0 0 0 0 0 0 - 2.4830 0.0400 -0.0000 C 0 0 0 0 0 - 3.4360 -0.7440 0.0000 O 0 0 0 0 0 - 2.4810 1.2740 -0.0000 O 0 0 0 0 0 - 1.0880 -0.6520 -0.0000 C 0 0 0 0 0 - 1.0480 -1.3110 0.8670 H 0 0 0 0 0 - 1.0480 -1.3110 -0.8670 H 0 0 0 0 0 - -0.1090 0.2940 0.0000 C 0 0 0 0 0 - -0.0430 0.9480 0.8650 H 0 0 0 0 0 - -0.0430 0.9480 -0.8650 H 0 0 0 0 0 - -1.4610 -0.4260 -0.0000 C 0 0 0 0 0 - -1.5270 -1.0800 0.8700 H 0 0 0 0 0 - -1.5270 -1.0800 -0.8700 H 0 0 0 0 0 - -2.6620 0.5230 0.0000 C 0 0 0 0 0 - -2.6040 1.1750 0.8700 H 0 0 0 0 0 - -2.6040 1.1750 -0.8700 H 0 0 0 0 0 - -4.0090 -0.2010 -0.0000 C 0 0 0 0 0 - -4.1120 -0.8360 0.8760 H 0 0 0 0 0 - -4.8410 0.5000 0.0000 H 0 0 0 0 0 - -4.1120 -0.8360 -0.8770 H 0 0 0 0 0 + 19.5688 20.4377 16.9029 C 0 0 0 0 0 + 18.8521 20.5135 15.9011 O 0 0 0 0 0 + 20.7836 20.6230 17.0155 O 0 0 0 0 0 + 18.8067 20.0500 18.2043 C 0 0 0 0 0 + 18.2989 19.1039 18.0184 H 0 0 0 0 0 + 18.0122 20.7815 18.3503 H 0 0 0 0 0 + 19.6687 19.9490 19.4591 C 0 0 0 0 0 + 20.4594 19.2240 19.2876 H 0 0 0 0 0 + 20.1734 20.8977 19.6188 H 0 0 0 0 0 + 18.8815 19.5658 20.7160 C 0 0 0 0 0 + 18.3776 18.6123 20.5553 H 0 0 0 0 0 + 18.0900 20.2957 20.8884 H 0 0 0 0 0 + 19.7462 19.4645 21.9749 C 0 0 0 0 0 + 20.5353 18.7327 21.8101 H 0 0 0 0 0 + 20.2477 20.4161 22.1432 H 0 0 0 0 0 + 18.9554 19.0817 23.2266 C 0 0 0 0 0 + 18.4691 18.1177 23.1026 H 0 0 0 0 0 + 19.5973 19.0181 24.1026 H 0 0 0 0 0 + 18.1793 19.8137 23.4382 H 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-8.sd b/input_files/cd-set1/sd/guest-8.sd index 645e100..68baee1 100644 --- a/input_files/cd-set1/sd/guest-8.sd +++ b/input_files/cd-set1/sd/guest-8.sd @@ -2,31 +2,31 @@ -ISIS- 3D 25 24 0 0 0 0 0 0 0 0 0 - 3.7070 0.0720 0.0000 C 0 0 0 0 0 - 3.6660 1.3060 0.0000 O 0 0 0 0 0 - 4.6840 -0.6810 -0.0000 O 0 0 0 0 0 - 2.3340 -0.6630 0.0000 C 0 0 0 0 0 - 2.3150 -1.3230 0.8670 H 0 0 0 0 0 - 2.3150 -1.3230 -0.8670 H 0 0 0 0 0 - 1.1080 0.2450 -0.0000 C 0 0 0 0 0 - 1.1530 0.9000 0.8650 H 0 0 0 0 0 - 1.1530 0.9000 -0.8650 H 0 0 0 0 0 - -0.2200 -0.5180 0.0000 C 0 0 0 0 0 - -0.2650 -1.1740 0.8700 H 0 0 0 0 0 - -0.2650 -1.1740 -0.8700 H 0 0 0 0 0 - -1.4500 0.3940 -0.0000 C 0 0 0 0 0 - -1.4100 1.0480 0.8700 H 0 0 0 0 0 - -1.4100 1.0480 -0.8700 H 0 0 0 0 0 - -2.7790 -0.3650 0.0000 C 0 0 0 0 0 - -2.8210 -1.0180 0.8710 H 0 0 0 0 0 - -2.8210 -1.0180 -0.8710 H 0 0 0 0 0 - -4.0060 0.5500 -0.0000 C 0 0 0 0 0 - -3.9680 1.2020 0.8700 H 0 0 0 0 0 - -3.9680 1.2020 -0.8700 H 0 0 0 0 0 - -5.3290 -0.2170 0.0000 C 0 0 0 0 0 - -5.4120 -0.8540 0.8770 H 0 0 0 0 0 - -6.1800 0.4580 -0.0000 H 0 0 0 0 0 - -5.4120 -0.8540 -0.8770 H 0 0 0 0 0 + 19.6331 20.1808 15.3503 C 0 0 0 0 0 + 19.5416 21.4031 15.4990 O 0 0 0 0 0 + 19.6977 19.5191 14.3113 O 0 0 0 0 0 + 19.6749 19.3293 16.6536 C 0 0 0 0 0 + 20.5881 18.7351 16.6283 H 0 0 0 0 0 + 18.8589 18.6089 16.6013 H 0 0 0 0 0 + 19.5967 20.1230 17.9541 C 0 0 0 0 0 + 20.4113 20.8407 17.9800 H 0 0 0 0 0 + 18.6861 20.7147 17.9531 H 0 0 0 0 0 + 19.6409 19.2477 19.2101 C 0 0 0 0 0 + 20.5566 18.6554 19.2111 H 0 0 0 0 0 + 18.8214 18.5287 19.1840 H 0 0 0 0 0 + 19.5623 20.0450 20.5150 C 0 0 0 0 0 + 20.3820 20.7616 20.5459 H 0 0 0 0 0 + 18.6468 20.6349 20.5188 H 0 0 0 0 0 + 19.6063 19.1736 21.7724 C 0 0 0 0 0 + 20.5228 18.5846 21.7707 H 0 0 0 0 0 + 18.7856 18.4578 21.7436 H 0 0 0 0 0 + 19.5275 19.9742 23.0746 C 0 0 0 0 0 + 20.3473 20.6886 23.1073 H 0 0 0 0 0 + 18.6121 20.5619 23.0802 H 0 0 0 0 0 + 19.5722 19.0953 24.3253 C 0 0 0 0 0 + 20.4930 18.5190 24.3659 H 0 0 0 0 0 + 19.5145 19.6907 25.2319 H 0 0 0 0 0 + 18.7439 18.3913 24.3386 H 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-s10.sd b/input_files/cd-set1/sd/guest-s10.sd index abf59ac..eb121bb 100644 --- a/input_files/cd-set1/sd/guest-s10.sd +++ b/input_files/cd-set1/sd/guest-s10.sd @@ -2,26 +2,26 @@ -ISIS- 3D 20 19 0 0 0 0 0 0 0 0 0 - -1.5470 -1.2090 -0.2670 N 0 0 0 0 0 - -1.2650 -2.0480 0.2210 H 0 0 0 0 0 - -1.1250 -1.2380 -1.1850 H 0 0 0 0 0 - -2.5480 -1.2540 -0.3940 H 0 0 0 0 0 - -1.1330 0.0540 0.4960 C 0 0 0 0 0 - -1.6590 -0.0290 1.4370 H 0 0 0 0 0 - -1.6440 1.2600 -0.2790 C 0 0 0 0 0 - -1.2250 1.3140 -1.2770 H 0 0 0 0 0 - -1.3620 2.1620 0.2490 H 0 0 0 0 0 - -2.7260 1.2520 -0.3570 H 0 0 0 0 0 - 0.3750 0.0060 0.7570 C 0 0 0 0 0 - 0.5950 0.8540 1.3980 H 0 0 0 0 0 - 0.5990 -0.8780 1.3500 H 0 0 0 0 0 - 1.2900 0.0500 -0.4730 C 0 0 0 0 0 - 1.1070 0.9550 -1.0440 H 0 0 0 0 0 - 1.0840 -0.7870 -1.1400 H 0 0 0 0 0 - 2.7660 -0.0030 -0.0760 C 0 0 0 0 0 - 3.0290 0.8390 0.5550 H 0 0 0 0 0 - 3.3990 0.0310 -0.9550 H 0 0 0 0 0 - 2.9970 -0.9140 0.4670 H 0 0 0 0 0 + 20.6747 19.8911 17.0892 N 0 0 0 0 0 + 21.4891 19.3639 17.3725 H 0 0 0 0 0 + 20.7363 20.7997 17.5276 H 0 0 0 0 0 + 20.7374 20.0332 16.0912 H 0 0 0 0 0 + 19.3761 19.1743 17.4747 C 0 0 0 0 0 + 19.4267 18.2398 16.9332 H 0 0 0 0 0 + 18.2097 20.0074 16.9632 C 0 0 0 0 0 + 18.1918 20.9995 17.3991 H 0 0 0 0 0 + 17.2831 19.5126 17.2252 H 0 0 0 0 0 + 18.2345 20.1035 15.8829 H 0 0 0 0 0 + 19.3943 18.8858 18.9783 C 0 0 0 0 0 + 18.5178 18.2769 19.1770 H 0 0 0 0 0 + 20.2501 18.2528 19.2023 H 0 0 0 0 0 + 19.3897 20.1007 19.9143 C 0 0 0 0 0 + 18.5115 20.7119 19.7307 H 0 0 0 0 0 + 20.2561 20.7357 19.7300 H 0 0 0 0 0 + 19.4077 19.6766 21.3836 C 0 0 0 0 0 + 18.5371 19.0768 21.6254 H 0 0 0 0 0 + 19.4022 20.5453 22.0315 H 0 0 0 0 0 + 20.2925 19.0923 21.6157 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-s11.sd b/input_files/cd-set1/sd/guest-s11.sd index f7799e7..dc2aa13 100644 --- a/input_files/cd-set1/sd/guest-s11.sd +++ b/input_files/cd-set1/sd/guest-s11.sd @@ -2,26 +2,26 @@ -ISIS- 3D 20 19 0 0 0 0 0 0 0 0 0 - 3.1040 -0.2030 0.0000 N 0 0 0 0 0 - 3.1760 -0.7980 0.8140 H 0 0 0 0 0 - 3.1760 -0.7980 -0.8140 H 0 0 0 0 0 - 3.9090 0.4090 -0.0000 H 0 0 0 0 0 - 1.7980 0.5750 -0.0000 C 0 0 0 0 0 - 1.8240 1.2010 -0.8800 H 0 0 0 0 0 - 1.8240 1.2010 0.8800 H 0 0 0 0 0 - 0.6130 -0.3800 0.0000 C 0 0 0 0 0 - 0.6630 -1.0220 -0.8760 H 0 0 0 0 0 - 0.6630 -1.0220 0.8760 H 0 0 0 0 0 - -0.7170 0.3850 0.0000 C 0 0 0 0 0 - -0.7600 1.0320 -0.8730 H 0 0 0 0 0 - -0.7600 1.0320 0.8730 H 0 0 0 0 0 - -1.9270 -0.5530 -0.0000 C 0 0 0 0 0 - -1.8790 -1.2010 -0.8720 H 0 0 0 0 0 - -1.8790 -1.2010 0.8720 H 0 0 0 0 0 - -3.2520 0.2060 0.0000 C 0 0 0 0 0 - -3.3440 0.8380 -0.8780 H 0 0 0 0 0 - -4.0890 -0.4840 0.0000 H 0 0 0 0 0 - -3.3440 0.8380 0.8780 H 0 0 0 0 0 + 19.7061 18.7907 16.5147 N 0 0 0 0 0 + 20.7093 18.9139 16.4976 H 0 0 0 0 0 + 19.5266 17.7975 16.5696 H 0 0 0 0 0 + 19.3459 19.1150 15.6272 H 0 0 0 0 0 + 19.0802 19.5293 17.6867 C 0 0 0 0 0 + 18.0150 19.3693 17.6053 H 0 0 0 0 0 + 19.2936 20.5763 17.5274 H 0 0 0 0 0 + 19.6474 19.0133 19.0013 C 0 0 0 0 0 + 19.4534 17.9470 19.0878 H 0 0 0 0 0 + 20.7261 19.1485 19.0103 H 0 0 0 0 0 + 19.0286 19.7460 20.1990 C 0 0 0 0 0 + 17.9492 19.6154 20.1822 H 0 0 0 0 0 + 19.2176 20.8127 20.1050 H 0 0 0 0 0 + 19.5824 19.2455 21.5358 C 0 0 0 0 0 + 19.3952 18.1780 21.6249 H 0 0 0 0 0 + 20.6622 19.3740 21.5478 H 0 0 0 0 0 + 18.9681 19.9732 22.7294 C 0 0 0 0 0 + 17.8917 19.8354 22.7635 H 0 0 0 0 0 + 19.3793 19.5977 23.6603 H 0 0 0 0 0 + 19.1674 21.0396 22.6859 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-s12.sd b/input_files/cd-set1/sd/guest-s12.sd index 04c4e0c..f886400 100644 --- a/input_files/cd-set1/sd/guest-s12.sd +++ b/input_files/cd-set1/sd/guest-s12.sd @@ -2,32 +2,32 @@ -ISIS- 3D 26 25 0 0 0 0 0 0 0 0 0 - 3.0880 -0.4930 -0.0000 N 0 0 0 0 0 - 3.0460 -1.1040 -0.8030 H 0 0 0 0 0 - 3.0460 -1.1040 0.8030 H 0 0 0 0 0 - 1.8680 0.3960 0.0000 C 0 0 0 0 0 - 1.9470 1.0200 -0.8790 H 0 0 0 0 0 - 1.9470 1.0200 0.8790 H 0 0 0 0 0 - 0.5900 -0.4320 -0.0000 C 0 0 0 0 0 - 0.5730 -1.0780 -0.8750 H 0 0 0 0 0 - 0.5730 -1.0780 0.8750 H 0 0 0 0 0 - -0.6560 0.4620 0.0000 C 0 0 0 0 0 - -0.6330 1.1100 -0.8720 H 0 0 0 0 0 - -0.6330 1.1100 0.8720 H 0 0 0 0 0 - -1.9550 -0.3480 0.0000 C 0 0 0 0 0 - -1.9730 -0.9990 -0.8720 H 0 0 0 0 0 - -1.9730 -0.9990 0.8720 H 0 0 0 0 0 - -3.2040 0.5360 -0.0000 C 0 0 0 0 0 - -3.1840 1.1870 -0.8710 H 0 0 0 0 0 - -3.1840 1.1870 0.8710 H 0 0 0 0 0 - -4.4990 -0.2750 0.0000 C 0 0 0 0 0 - -4.5650 -0.9110 -0.8780 H 0 0 0 0 0 - -5.3640 0.3780 -0.0000 H 0 0 0 0 0 - -4.5650 -0.9110 0.8780 H 0 0 0 0 0 - 4.3960 0.2320 0.0000 C 0 0 0 0 0 - 4.4460 0.8470 0.8850 H 0 0 0 0 0 - 5.1970 -0.4910 0.0000 H 0 0 0 0 0 - 4.4460 0.8470 -0.8850 H 0 0 0 0 0 + 19.5849 19.2743 15.7173 N 0 0 0 0 0 + 18.7812 19.8775 15.6170 H 0 0 0 0 0 + 19.2128 18.3358 15.7437 H 0 0 0 0 0 + 20.2543 19.5703 17.0376 C 0 0 0 0 0 + 20.6237 20.5839 16.9702 H 0 0 0 0 0 + 21.0962 18.8963 17.1090 H 0 0 0 0 0 + 19.2804 19.3927 18.1946 C 0 0 0 0 0 + 18.4276 20.0543 18.0594 H 0 0 0 0 0 + 18.8980 18.3744 18.1975 H 0 0 0 0 0 + 19.9507 19.6912 19.5412 C 0 0 0 0 0 + 20.3367 20.7069 19.5329 H 0 0 0 0 0 + 20.8055 19.0328 19.6705 H 0 0 0 0 0 + 18.9909 19.5194 20.7213 C 0 0 0 0 0 + 18.1340 20.1768 20.5867 H 0 0 0 0 0 + 18.6028 18.5026 20.7243 H 0 0 0 0 0 + 19.6513 19.8152 22.0696 C 0 0 0 0 0 + 20.0400 20.8310 22.0647 H 0 0 0 0 0 + 20.5082 19.1587 22.2022 H 0 0 0 0 0 + 18.6911 19.6430 23.2456 C 0 0 0 0 0 + 17.8399 20.3123 23.1599 H 0 0 0 0 0 + 19.1873 19.8592 24.1846 H 0 0 0 0 0 + 18.3119 18.6266 23.2985 H 0 0 0 0 0 + 20.4651 19.4222 14.5174 C 0 0 0 0 0 + 21.2959 18.7410 14.6168 H 0 0 0 0 0 + 19.8930 19.1892 13.6327 H 0 0 0 0 0 + 20.8201 20.4401 14.4771 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-s13.sd b/input_files/cd-set1/sd/guest-s13.sd index d959e34..760b4cd 100644 --- a/input_files/cd-set1/sd/guest-s13.sd +++ b/input_files/cd-set1/sd/guest-s13.sd @@ -2,32 +2,32 @@ -ISIS- 3D 26 25 0 0 0 0 0 0 0 0 0 - 4.2190 -0.2200 0.1490 C 0 0 0 0 0 - 5.0620 0.4080 -0.1160 H 0 0 0 0 0 - 4.2750 -0.4180 1.2140 H 0 0 0 0 0 - 4.3340 -1.1650 -0.3730 H 0 0 0 0 0 - 2.8990 0.4580 -0.2200 C 0 0 0 0 0 - 2.8880 0.6730 -1.2860 H 0 0 0 0 0 - 2.8310 1.4170 0.2890 H 0 0 0 0 0 - 1.6800 -0.3950 0.1380 C 0 0 0 0 0 - 1.7490 -1.3550 -0.3680 H 0 0 0 0 0 - 1.6860 -0.6070 1.2040 H 0 0 0 0 0 - 0.3540 0.2730 -0.2380 C 0 0 0 0 0 - 0.3380 0.4650 -1.3090 H 0 0 0 0 0 - 0.3120 1.2440 0.2570 H 0 0 0 0 0 - -0.8580 -0.5850 0.1460 C 0 0 0 0 0 - -0.7400 -1.5770 -0.2780 H 0 0 0 0 0 - -0.9010 -0.7230 1.2250 H 0 0 0 0 0 - -2.2070 -0.0710 -0.3530 C 0 0 0 0 0 - -2.1740 0.1060 -1.4190 H 0 0 0 0 0 - -3.3870 -0.9610 0.0080 C 0 0 0 0 0 - -3.4590 -1.1110 1.0800 H 0 0 0 0 0 - -3.2500 -1.9310 -0.4520 H 0 0 0 0 0 - -4.3260 -0.5570 -0.3550 H 0 0 0 0 0 - -2.4640 1.3140 0.2470 N 0 0 0 0 0 - -1.7390 1.9710 -0.0070 H 0 0 0 0 0 - -3.3450 1.6970 -0.0670 H 0 0 0 0 0 - -2.4950 1.2740 1.2570 H 0 0 0 0 0 + 18.9096 19.5670 23.6336 C 0 0 0 0 0 + 19.0670 20.2850 24.4305 H 0 0 0 0 0 + 17.8551 19.3133 23.6196 H 0 0 0 0 0 + 19.4660 18.6689 23.8835 H 0 0 0 0 0 + 19.3598 20.1398 22.2892 C 0 0 0 0 0 + 20.4105 20.4146 22.3463 H 0 0 0 0 0 + 18.8114 21.0570 22.0856 H 0 0 0 0 0 + 19.1545 19.1578 21.1337 C 0 0 0 0 0 + 19.6998 18.2395 21.3381 H 0 0 0 0 0 + 18.1041 18.8855 21.0713 H 0 0 0 0 0 + 19.6127 19.7205 19.7848 C 0 0 0 0 0 + 20.6699 19.9723 19.8397 H 0 0 0 0 0 + 19.0753 20.6528 19.6071 H 0 0 0 0 0 + 19.3811 18.7326 18.6346 C 0 0 0 0 0 + 19.8421 17.7823 18.8838 H 0 0 0 0 0 + 18.3185 18.5285 18.5153 H 0 0 0 0 0 + 19.9714 19.1472 17.2882 C 0 0 0 0 0 + 21.0201 19.3884 17.3927 H 0 0 0 0 0 + 19.7615 18.1319 16.1748 C 0 0 0 0 0 + 18.7090 17.9136 16.0285 H 0 0 0 0 0 + 20.2556 17.2073 16.4437 H 0 0 0 0 0 + 20.1857 18.4674 15.2344 H 0 0 0 0 0 + 19.3280 20.4650 16.8481 N 0 0 0 0 0 + 19.4835 21.2002 17.5241 H 0 0 0 0 0 + 19.6993 20.7821 15.9632 H 0 0 0 0 0 + 18.3280 20.3635 16.7369 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-s14.sd b/input_files/cd-set1/sd/guest-s14.sd index 79dbb3d..13f5b35 100644 --- a/input_files/cd-set1/sd/guest-s14.sd +++ b/input_files/cd-set1/sd/guest-s14.sd @@ -2,32 +2,32 @@ -ISIS- 3D 26 25 0 0 0 0 0 0 0 0 0 - 4.5280 0.2530 -0.0000 C 0 0 0 0 0 - 4.6000 0.8880 -0.8770 H 0 0 0 0 0 - 4.6000 0.8880 0.8770 H 0 0 0 0 0 - 5.3880 -0.4080 0.0000 H 0 0 0 0 0 - 3.2250 -0.5450 0.0000 C 0 0 0 0 0 - 3.1990 -1.1960 0.8710 H 0 0 0 0 0 - 3.1990 -1.1960 -0.8710 H 0 0 0 0 0 - 1.9830 0.3500 -0.0000 C 0 0 0 0 0 - 2.0090 1.0010 0.8710 H 0 0 0 0 0 - 2.0090 1.0010 -0.8710 H 0 0 0 0 0 - 0.6750 -0.4450 0.0000 C 0 0 0 0 0 - 0.6470 -1.0950 0.8720 H 0 0 0 0 0 - 0.6470 -1.0950 -0.8720 H 0 0 0 0 0 - -0.5620 0.4560 0.0000 C 0 0 0 0 0 - -0.5400 1.1040 0.8730 H 0 0 0 0 0 - -0.5400 1.1040 -0.8730 H 0 0 0 0 0 - -1.8680 -0.3500 -0.0000 C 0 0 0 0 0 - -1.8980 -0.9940 0.8760 H 0 0 0 0 0 - -1.8980 -0.9940 -0.8760 H 0 0 0 0 0 - -3.0820 0.5680 0.0000 C 0 0 0 0 0 - -3.1280 1.1920 0.8800 H 0 0 0 0 0 - -3.1280 1.1920 -0.8800 H 0 0 0 0 0 - -4.3630 -0.2500 -0.0000 N 0 0 0 0 0 - -4.4160 -0.8480 0.8140 H 0 0 0 0 0 - -4.4160 -0.8480 -0.8140 H 0 0 0 0 0 - -5.1870 0.3350 0.0000 H 0 0 0 0 0 + 20.0904 18.9654 23.6546 C 0 0 0 0 0 + 20.2288 17.8928 23.5662 H 0 0 0 0 0 + 21.0637 19.4353 23.5574 H 0 0 0 0 0 + 19.7242 19.1693 24.6550 H 0 0 0 0 0 + 19.1163 19.4866 22.5990 C 0 0 0 0 0 + 18.9719 20.5559 22.7359 H 0 0 0 0 0 + 18.1428 19.0239 22.7447 H 0 0 0 0 0 + 19.5945 19.2196 21.1694 C 0 0 0 0 0 + 20.5681 19.6822 21.0237 H 0 0 0 0 0 + 19.7389 18.1502 21.0325 H 0 0 0 0 0 + 18.6219 19.7399 20.1082 C 0 0 0 0 0 + 18.4784 20.8099 20.2430 H 0 0 0 0 0 + 17.6483 19.2762 20.2518 H 0 0 0 0 0 + 19.1064 19.4696 18.6820 C 0 0 0 0 0 + 20.0774 19.9358 18.5331 H 0 0 0 0 0 + 19.2464 18.4003 18.5419 H 0 0 0 0 0 + 18.1249 19.9948 17.6255 C 0 0 0 0 0 + 17.9879 21.0658 17.7568 H 0 0 0 0 0 + 17.1539 19.5250 17.7656 H 0 0 0 0 0 + 18.6290 19.7139 16.2171 C 0 0 0 0 0 + 19.5675 20.2053 16.0087 H 0 0 0 0 0 + 18.7298 18.6575 16.0175 H 0 0 0 0 0 + 17.6430 20.2417 15.1879 N 0 0 0 0 0 + 17.5103 21.2396 15.2855 H 0 0 0 0 0 + 16.7354 19.8079 15.2937 H 0 0 0 0 0 + 17.9527 20.0686 14.2417 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-s15.sd b/input_files/cd-set1/sd/guest-s15.sd index da62a35..7e2d45b 100644 --- a/input_files/cd-set1/sd/guest-s15.sd +++ b/input_files/cd-set1/sd/guest-s15.sd @@ -2,35 +2,35 @@ -ISIS- 3D 29 28 0 0 0 0 0 0 0 0 0 - -4.8650 0.3420 -0.1040 C 0 0 0 0 0 - -4.8780 1.2820 0.4400 H 0 0 0 0 0 - -4.9260 0.5710 -1.1640 H 0 0 0 0 0 - -5.7590 -0.2090 0.1670 H 0 0 0 0 0 - -3.6070 -0.4650 0.2160 C 0 0 0 0 0 - -3.6410 -1.4130 -0.3160 H 0 0 0 0 0 - -3.5930 -0.7080 1.2760 H 0 0 0 0 0 - -2.3190 0.2750 -0.1510 C 0 0 0 0 0 - -2.3330 0.5170 -1.2120 H 0 0 0 0 0 - -2.2870 1.2250 0.3810 H 0 0 0 0 0 - -1.0580 -0.5290 0.1690 C 0 0 0 0 0 - -1.0890 -1.4790 -0.3590 H 0 0 0 0 0 - -1.0370 -0.7660 1.2300 H 0 0 0 0 0 - 0.2310 0.2070 -0.2090 C 0 0 0 0 0 - 0.2220 0.4250 -1.2750 H 0 0 0 0 0 - 0.2360 1.1680 0.3080 H 0 0 0 0 0 - 1.4860 -0.6020 0.1380 C 0 0 0 0 0 - 1.4080 -1.5890 -0.3070 H 0 0 0 0 0 - 1.5520 -0.7620 1.2130 H 0 0 0 0 0 - 2.8020 -0.0160 -0.3670 C 0 0 0 0 0 - 2.7460 0.1820 -1.4290 H 0 0 0 0 0 - 4.0280 -0.8570 -0.0430 C 0 0 0 0 0 - 4.1230 -1.0260 1.0250 H 0 0 0 0 0 - 3.9300 -1.8230 -0.5220 H 0 0 0 0 0 - 4.9420 -0.4020 -0.4090 H 0 0 0 0 0 - 3.0040 1.3680 0.2590 N 0 0 0 0 0 - 2.2460 1.9940 0.0290 H 0 0 0 0 0 - 3.8620 1.7980 -0.0580 H 0 0 0 0 0 - 3.0510 1.3070 1.2670 H 0 0 0 0 0 + 19.7812 19.6780 24.5365 C 0 0 0 0 0 + 20.7268 19.1437 24.5362 H 0 0 0 0 0 + 19.9998 20.7397 24.6060 H 0 0 0 0 0 + 19.2406 19.3927 25.4324 H 0 0 0 0 0 + 18.9667 19.3620 23.2823 C 0 0 0 0 0 + 18.0137 19.8838 23.3295 H 0 0 0 0 0 + 18.7345 18.2997 23.2600 H 0 0 0 0 0 + 19.6919 19.7491 21.9917 C 0 0 0 0 0 + 19.9231 20.8124 22.0141 H 0 0 0 0 0 + 20.6470 19.2273 21.9465 H 0 0 0 0 0 + 18.8804 19.4331 20.7345 C 0 0 0 0 0 + 17.9254 19.9509 20.7787 H 0 0 0 0 0 + 18.6542 18.3699 20.7051 H 0 0 0 0 0 + 19.6015 19.8312 19.4431 C 0 0 0 0 0 + 19.8086 20.8992 19.4607 H 0 0 0 0 0 + 20.5676 19.3242 19.4249 H 0 0 0 0 0 + 18.7853 19.4881 18.1916 C 0 0 0 0 0 + 17.7945 19.9220 18.2824 H 0 0 0 0 0 + 18.6358 18.4122 18.1165 H 0 0 0 0 0 + 19.3548 20.0119 16.8758 C 0 0 0 0 0 + 19.5424 21.0753 16.9405 H 0 0 0 0 0 + 18.5067 19.6911 15.6538 C 0 0 0 0 0 + 18.3479 18.6224 15.5498 H 0 0 0 0 0 + 17.5368 20.1591 15.7647 H 0 0 0 0 0 + 18.9501 20.0707 14.7396 H 0 0 0 0 0 + 20.7434 19.4022 16.6559 N 0 0 0 0 0 + 21.3735 19.6313 17.4108 H 0 0 0 0 0 + 21.1628 19.7320 15.7975 H 0 0 0 0 0 + 20.6924 18.3941 16.5995 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-s16.sd b/input_files/cd-set1/sd/guest-s16.sd index ac3bb0e..f67960a 100644 --- a/input_files/cd-set1/sd/guest-s16.sd +++ b/input_files/cd-set1/sd/guest-s16.sd @@ -2,19 +2,19 @@ -ISIS- 3D 13 13 0 0 0 0 0 0 0 0 0 - -1.5570 0.0130 -0.0290 C 0 0 0 0 0 - -2.0800 0.0270 0.9200 H 0 0 0 0 0 - -2.2890 0.0110 -0.8270 H 0 0 0 0 0 - -0.4560 -1.0710 -0.0710 C 0 0 0 0 0 - -0.5740 -1.9550 0.5450 H 0 0 0 0 0 - -0.2310 -1.3730 -1.0870 H 0 0 0 0 0 - 0.5440 -0.0060 0.3860 C 0 0 0 0 0 - 0.6330 0.0040 1.4710 H 0 0 0 0 0 - -0.4400 1.0800 -0.0920 C 0 0 0 0 0 - -0.2160 1.3600 -1.1160 H 0 0 0 0 0 - -0.5510 1.9760 0.5080 H 0 0 0 0 0 - 1.8010 -0.0930 -0.2120 O 0 0 0 0 0 - 2.3580 0.6010 0.1140 H 0 0 0 0 0 + 19.0463 19.5764 21.0764 C 0 0 0 0 0 + 18.9615 18.6921 21.6969 H 0 0 0 0 0 + 18.9130 20.4509 21.7009 H 0 0 0 0 0 + 18.1818 19.4762 19.7990 C 0 0 0 0 0 + 17.2892 18.8617 19.8231 H 0 0 0 0 0 + 17.9291 20.4553 19.4096 H 0 0 0 0 0 + 19.4101 18.9293 19.0675 C 0 0 0 0 0 + 19.4328 17.8415 19.1048 H 0 0 0 0 0 + 20.2995 19.5332 20.1722 C 0 0 0 0 0 + 20.6189 20.5305 19.8887 H 0 0 0 0 0 + 21.1583 18.9652 20.5113 H 0 0 0 0 0 + 19.5560 19.3817 17.7563 O 0 0 0 0 0 + 20.3391 19.0079 17.3752 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-s17.sd b/input_files/cd-set1/sd/guest-s17.sd index bdaaef5..a3940aa 100644 --- a/input_files/cd-set1/sd/guest-s17.sd +++ b/input_files/cd-set1/sd/guest-s17.sd @@ -2,31 +2,31 @@ -ISIS- 3D 25 25 0 0 0 0 0 0 0 0 0 - 1.8490 0.0140 -0.8310 C 0 0 0 0 0 - 1.1080 0.0070 -1.6250 H 0 0 0 0 0 - 2.8110 0.0230 -1.3370 H 0 0 0 0 0 - 1.7590 -1.2960 -0.0430 C 0 0 0 0 0 - 1.9450 -2.1040 -0.7480 H 0 0 0 0 0 - 2.5730 -1.3380 0.6790 H 0 0 0 0 0 - 0.4410 -1.6010 0.6890 C 0 0 0 0 0 - 0.4070 -1.0760 1.6380 H 0 0 0 0 0 - 0.4630 -2.6550 0.9520 H 0 0 0 0 0 - -0.8500 -1.3240 -0.1050 C 0 0 0 0 0 - -0.6680 -1.3620 -1.1750 H 0 0 0 0 0 - -1.5690 -2.1090 0.1000 H 0 0 0 0 0 - -1.5750 -0.0190 0.2290 C 0 0 0 0 0 - -1.7790 -0.0220 1.3010 H 0 0 0 0 0 - -0.8710 1.3010 -0.1080 C 0 0 0 0 0 - -0.6900 1.3420 -1.1780 H 0 0 0 0 0 - -1.5940 2.0890 0.0970 H 0 0 0 0 0 - 0.4130 1.6070 0.6870 C 0 0 0 0 0 - 0.3870 1.0800 1.6350 H 0 0 0 0 0 - 0.4170 2.6610 0.9500 H 0 0 0 0 0 - 1.7370 1.3230 -0.0440 C 0 0 0 0 0 - 2.5490 1.3790 0.6790 H 0 0 0 0 0 - 1.9090 2.1340 -0.7490 H 0 0 0 0 0 - -2.7960 -0.0920 -0.4750 O 0 0 0 0 0 - -3.3270 0.6640 -0.2690 H 0 0 0 0 0 + 18.9190 18.9418 19.8468 C 0 0 0 0 0 + 18.7244 17.9860 19.3691 H 0 0 0 0 0 + 18.7425 18.7738 20.9062 H 0 0 0 0 0 + 17.8866 19.9665 19.3681 C 0 0 0 0 0 + 16.9063 19.5816 19.6426 H 0 0 0 0 0 + 18.0107 20.8913 19.9295 H 0 0 0 0 0 + 17.8584 20.3061 17.8682 C 0 0 0 0 0 + 18.6285 21.0332 17.6321 H 0 0 0 0 0 + 16.9199 20.8197 17.6787 H 0 0 0 0 0 + 17.9613 19.1083 16.9045 C 0 0 0 0 0 + 17.6179 18.1933 17.3783 H 0 0 0 0 0 + 17.2984 19.2713 16.0624 H 0 0 0 0 0 + 19.3393 18.8608 16.2880 C 0 0 0 0 0 + 19.6450 19.7811 15.7876 H 0 0 0 0 0 + 20.4792 18.4373 17.2222 C 0 0 0 0 0 + 20.2116 17.5021 17.7051 H 0 0 0 0 0 + 21.3252 18.2025 16.5781 H 0 0 0 0 0 + 20.9361 19.4868 18.2537 C 0 0 0 0 0 + 20.6965 20.4807 17.8905 H 0 0 0 0 0 + 22.0203 19.4635 18.3176 H 0 0 0 0 0 + 20.3993 19.2986 19.6835 C 0 0 0 0 0 + 20.6179 20.1989 20.2553 H 0 0 0 0 0 + 20.9726 18.5011 20.1524 H 0 0 0 0 0 + 19.1284 17.8554 15.3203 O 0 0 0 0 0 + 19.9352 17.6892 14.8541 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-s18.sd b/input_files/cd-set1/sd/guest-s18.sd index b86e555..58cad5f 100644 --- a/input_files/cd-set1/sd/guest-s18.sd +++ b/input_files/cd-set1/sd/guest-s18.sd @@ -2,22 +2,22 @@ -ISIS- 3D 16 15 0 0 0 0 0 0 0 0 0 - -1.8730 0.0870 -0.0000 C 0 0 0 0 0 - -1.8110 1.3200 -0.0000 O 0 0 0 0 0 - -2.8630 -0.6490 0.0000 O 0 0 0 0 0 - -0.5120 -0.6710 -0.0000 C 0 0 0 0 0 - -0.5050 -1.3320 -0.8670 H 0 0 0 0 0 - -0.5050 -1.3320 0.8670 H 0 0 0 0 0 - 0.7300 0.2150 0.0000 C 0 0 0 0 0 - 0.6970 0.8720 -0.8650 H 0 0 0 0 0 - 0.6970 0.8720 0.8650 H 0 0 0 0 0 - 2.0450 -0.5700 -0.0000 C 0 0 0 0 0 - 2.0790 -1.2260 -0.8700 H 0 0 0 0 0 - 2.0790 -1.2260 0.8700 H 0 0 0 0 0 - 3.2850 0.3260 0.0000 C 0 0 0 0 0 - 3.3000 0.9700 -0.8760 H 0 0 0 0 0 - 4.2050 -0.2550 -0.0000 H 0 0 0 0 0 - 3.3000 0.9700 0.8760 H 0 0 0 0 0 + 19.6077 20.2773 18.1170 C 0 0 0 0 0 + 20.8163 20.5060 18.2229 O 0 0 0 0 0 + 18.8729 20.3802 17.1315 O 0 0 0 0 0 + 18.8844 19.7853 19.4061 C 0 0 0 0 0 + 18.4114 18.8312 19.1726 H 0 0 0 0 0 + 18.0628 20.4740 19.6040 H 0 0 0 0 0 + 19.7697 19.6488 20.6411 C 0 0 0 0 0 + 20.5867 18.9677 20.4183 H 0 0 0 0 0 + 20.2388 20.6068 20.8488 H 0 0 0 0 0 + 19.0193 19.1630 21.8846 C 0 0 0 0 0 + 18.5522 18.2002 21.6766 H 0 0 0 0 0 + 18.2023 19.8488 22.1096 H 0 0 0 0 0 + 19.9144 19.0290 23.1180 C 0 0 0 0 0 + 20.7215 18.3228 22.9385 H 0 0 0 0 0 + 19.3582 18.6828 23.9868 H 0 0 0 0 0 + 20.3693 19.9827 23.3744 H 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-s19.sd b/input_files/cd-set1/sd/guest-s19.sd index 13a3db8..1ee8d27 100644 --- a/input_files/cd-set1/sd/guest-s19.sd +++ b/input_files/cd-set1/sd/guest-s19.sd @@ -2,23 +2,23 @@ -ISIS- 3D 17 16 0 0 0 0 0 0 0 0 0 - -2.4130 0.0050 -0.0860 C 0 0 0 0 0 - -2.5610 1.2290 -0.0210 O 0 0 0 0 0 - -3.2430 -0.8810 -0.3070 O 0 0 0 0 0 - -0.9860 -0.5190 0.1390 C 0 0 0 0 0 - -0.8710 -1.5930 0.0820 H 0 0 0 0 0 - 0.0570 0.2520 0.3880 C 0 0 0 0 0 - -0.1140 1.3160 0.4340 H 0 0 0 0 0 - 1.4690 -0.2240 0.6030 C 0 0 0 0 0 - 1.4970 -1.3120 0.6020 H 0 0 0 0 0 - 1.8220 0.0930 1.5870 H 0 0 0 0 0 - 2.4480 0.3080 -0.4520 C 0 0 0 0 0 - 2.1190 -0.0230 -1.4340 H 0 0 0 0 0 - 2.4030 1.3950 -0.4670 H 0 0 0 0 0 - 3.8910 -0.1380 -0.2130 C 0 0 0 0 0 - 3.9730 -1.2220 -0.2230 H 0 0 0 0 0 - 4.5610 0.2500 -0.9770 H 0 0 0 0 0 - 4.2540 0.2090 0.7510 H 0 0 0 0 0 + 18.8052 17.7900 17.2363 C 0 0 0 0 0 + 19.3176 16.6776 17.3922 O 0 0 0 0 0 + 18.1585 18.2361 16.2847 O 0 0 0 0 0 + 18.9870 18.7887 18.3900 C 0 0 0 0 0 + 18.5356 19.7600 18.2392 H 0 0 0 0 0 + 19.6416 18.5225 19.5058 C 0 0 0 0 0 + 20.0721 17.5384 19.6040 H 0 0 0 0 0 + 19.8308 19.4705 20.6599 C 0 0 0 0 0 + 19.4144 20.4447 20.4108 H 0 0 0 0 0 + 20.8967 19.6274 20.8407 H 0 0 0 0 0 + 19.1930 18.9656 21.9610 C 0 0 0 0 0 + 18.1266 18.8295 21.7987 H 0 0 0 0 0 + 19.5923 17.9816 22.1976 H 0 0 0 0 0 + 19.4196 19.9049 23.1462 C 0 0 0 0 0 + 19.0032 20.8899 22.9509 H 0 0 0 0 0 + 18.9539 19.5243 24.0525 H 0 0 0 0 0 + 20.4800 20.0318 23.3486 H 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-s20.sd b/input_files/cd-set1/sd/guest-s20.sd index 313afd3..cccc557 100644 --- a/input_files/cd-set1/sd/guest-s20.sd +++ b/input_files/cd-set1/sd/guest-s20.sd @@ -2,23 +2,23 @@ -ISIS- 3D 17 16 0 0 0 0 0 0 0 0 0 - 2.2290 0.1780 0.1130 C 0 0 0 0 0 - 2.1470 1.2760 -0.4440 O 0 0 0 0 0 - 3.0710 -0.2450 0.9050 O 0 0 0 0 0 - 1.1280 -0.8550 -0.2900 C 0 0 0 0 0 - 1.0440 -1.6240 0.4710 H 0 0 0 0 0 - 1.4960 -1.3420 -1.1970 H 0 0 0 0 0 - -0.2040 -0.2340 -0.5900 C 0 0 0 0 0 - -0.1520 0.6530 -1.1980 H 0 0 0 0 0 - -1.3800 -0.6630 -0.1620 C 0 0 0 0 0 - -1.4280 -1.5420 0.4680 H 0 0 0 0 0 - -2.7010 -0.0010 -0.4580 C 0 0 0 0 0 - -2.5440 0.8310 -1.1390 H 0 0 0 0 0 - -3.3650 -0.6990 -0.9700 H 0 0 0 0 0 - -3.4100 0.5060 0.8040 C 0 0 0 0 0 - -2.8000 1.2460 1.3120 H 0 0 0 0 0 - -4.3710 0.9580 0.5680 H 0 0 0 0 0 - -3.5890 -0.3080 1.5030 H 0 0 0 0 0 + 18.4118 19.4172 17.6660 C 0 0 0 0 0 + 18.5767 18.1968 17.7430 O 0 0 0 0 0 + 17.6474 20.0676 16.9534 O 0 0 0 0 0 + 19.3562 20.2733 18.5699 C 0 0 0 0 0 + 18.9292 21.2588 18.7245 H 0 0 0 0 0 + 20.2749 20.4100 17.9933 H 0 0 0 0 0 + 19.7051 19.6174 19.8730 C 0 0 0 0 0 + 19.9588 18.5745 19.7897 H 0 0 0 0 0 + 19.7004 20.1941 21.0636 C 0 0 0 0 0 + 19.4229 21.2371 21.1480 H 0 0 0 0 0 + 20.0297 19.5010 22.3605 C 0 0 0 0 0 + 20.3468 18.4821 22.1556 H 0 0 0 0 0 + 20.8715 19.9951 22.8478 H 0 0 0 0 0 + 18.8493 19.4754 23.3395 C 0 0 0 0 0 + 18.0085 18.9417 22.9082 H 0 0 0 0 0 + 19.1177 18.9918 24.2763 H 0 0 0 0 0 + 18.5142 20.4840 23.5710 H 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-s21.sd b/input_files/cd-set1/sd/guest-s21.sd index 5c8b08f..536cc06 100644 --- a/input_files/cd-set1/sd/guest-s21.sd +++ b/input_files/cd-set1/sd/guest-s21.sd @@ -2,28 +2,28 @@ -ISIS- 3D 22 21 0 0 0 0 0 0 0 0 0 - -3.0850 0.1160 -0.0000 C 0 0 0 0 0 - -3.0120 1.3480 0.0000 O 0 0 0 0 0 - -4.0820 -0.6120 -0.0000 O 0 0 0 0 0 - -1.7320 -0.6550 0.0000 C 0 0 0 0 0 - -1.7300 -1.3150 -0.8670 H 0 0 0 0 0 - -1.7300 -1.3150 0.8670 H 0 0 0 0 0 - -0.4830 0.2210 -0.0000 C 0 0 0 0 0 - -0.5110 0.8780 -0.8650 H 0 0 0 0 0 - -0.5110 0.8780 0.8650 H 0 0 0 0 0 - 0.8250 -0.5760 0.0000 C 0 0 0 0 0 - 0.8530 -1.2320 -0.8700 H 0 0 0 0 0 - 0.8530 -1.2320 0.8700 H 0 0 0 0 0 - 2.0780 0.3030 -0.0000 C 0 0 0 0 0 - 2.0570 0.9580 -0.8700 H 0 0 0 0 0 - 2.0570 0.9590 0.8700 H 0 0 0 0 0 - 3.3870 -0.4890 0.0000 C 0 0 0 0 0 - 3.4130 -1.1420 -0.8700 H 0 0 0 0 0 - 3.4130 -1.1420 0.8700 H 0 0 0 0 0 - 4.6320 0.4000 -0.0000 C 0 0 0 0 0 - 4.6530 1.0430 -0.8770 H 0 0 0 0 0 - 5.5450 -0.1900 0.0000 H 0 0 0 0 0 - 4.6530 1.0430 0.8760 H 0 0 0 0 0 + 19.4465 19.4733 16.7223 C 0 0 0 0 0 + 20.6307 19.8120 16.7993 O 0 0 0 0 0 + 18.7486 19.2779 15.7229 O 0 0 0 0 0 + 18.7025 19.2544 18.0727 C 0 0 0 0 0 + 18.3066 18.2393 18.0689 H 0 0 0 0 0 + 17.8294 19.9063 18.0762 H 0 0 0 0 0 + 19.5422 19.4893 19.3246 C 0 0 0 0 0 + 20.4119 18.8386 19.2951 H 0 0 0 0 0 + 19.9358 20.5018 19.3024 H 0 0 0 0 0 + 18.7733 19.2634 20.6299 C 0 0 0 0 0 + 18.3820 18.2464 20.6521 H 0 0 0 0 0 + 17.9032 19.9192 20.6594 H 0 0 0 0 0 + 19.6158 19.4991 21.8858 C 0 0 0 0 0 + 20.4850 18.8431 21.8633 H 0 0 0 0 0 + 20.0071 20.5161 21.8707 H 0 0 0 0 0 + 18.8518 19.2746 23.1922 C 0 0 0 0 0 + 18.4634 18.2584 23.2123 H 0 0 0 0 0 + 17.9845 19.9312 23.2197 H 0 0 0 0 0 + 19.7039 19.5131 24.4401 C 0 0 0 0 0 + 20.5634 18.8468 24.4595 H 0 0 0 0 0 + 19.1349 19.3462 25.3511 H 0 0 0 0 0 + 20.0810 20.5321 24.4669 H 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set1/sd/guest-s22.sd b/input_files/cd-set1/sd/guest-s22.sd index 44ff540..d17c58d 100644 --- a/input_files/cd-set1/sd/guest-s22.sd +++ b/input_files/cd-set1/sd/guest-s22.sd @@ -2,26 +2,26 @@ -ISIS- 3D 20 19 0 0 0 0 0 0 0 0 0 - -4.5290 0.0500 -0.5080 C 0 0 0 0 0 - -4.4790 -0.6040 -1.3630 H 0 0 0 0 0 - -5.4470 0.5970 -0.3750 H 0 0 0 0 0 - -3.5170 0.1760 0.3300 C 0 0 0 0 0 - -3.6210 0.8510 1.1670 H 0 0 0 0 0 - -2.1930 -0.5320 0.2280 C 0 0 0 0 0 - -2.2000 -1.1970 -0.6310 H 0 0 0 0 0 - -2.0620 -1.1610 1.1080 H 0 0 0 0 0 - -1.0000 0.4310 0.1300 C 0 0 0 0 0 - -1.1250 1.0560 -0.7530 H 0 0 0 0 0 - -1.0200 1.1080 0.9840 H 0 0 0 0 0 - 0.3500 -0.2890 0.0760 C 0 0 0 0 0 - 0.3700 -0.9680 -0.7720 H 0 0 0 0 0 - 0.4660 -0.9170 0.9540 H 0 0 0 0 0 - 1.5420 0.6580 -0.0180 C 0 0 0 0 0 - 1.4570 1.2870 -0.9040 H 0 0 0 0 0 - 1.5460 1.3460 0.8270 H 0 0 0 0 0 - 2.9370 -0.0340 -0.0650 C 0 0 0 0 0 - 2.9350 -1.2670 -0.0100 O 0 0 0 0 0 - 3.8870 0.7480 -0.1500 O 0 0 0 0 0 + 19.0953 20.6311 23.9340 C 0 0 0 0 0 + 18.0689 20.9482 23.8498 H 0 0 0 0 0 + 19.6284 20.9580 24.8107 H 0 0 0 0 0 + 19.6694 19.8840 23.0096 C 0 0 0 0 0 + 20.7032 19.6007 23.1437 H 0 0 0 0 0 + 19.0183 19.3854 21.7478 C 0 0 0 0 0 + 17.9811 19.7073 21.7205 H 0 0 0 0 0 + 19.0062 18.2960 21.7653 H 0 0 0 0 0 + 19.7400 19.8486 20.4731 C 0 0 0 0 0 + 19.7471 20.9374 20.4497 H 0 0 0 0 0 + 20.7844 19.5412 20.5255 H 0 0 0 0 0 + 19.1063 19.3007 19.1916 C 0 0 0 0 0 + 18.0637 19.6021 19.1400 H 0 0 0 0 0 + 19.0940 18.2156 19.2236 H 0 0 0 0 0 + 19.8171 19.7518 17.9197 C 0 0 0 0 0 + 19.8254 20.8398 17.8560 H 0 0 0 0 0 + 20.8652 19.4547 17.9465 H 0 0 0 0 0 + 19.2101 19.2079 16.5920 C 0 0 0 0 0 + 18.2314 18.4646 16.7054 O 0 0 0 0 0 + 19.7931 19.5911 15.5749 O 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 diff --git a/input_files/cd-set1/sd/guest-s9.sd b/input_files/cd-set1/sd/guest-s9.sd index 0b79347..d9822f3 100644 --- a/input_files/cd-set1/sd/guest-s9.sd +++ b/input_files/cd-set1/sd/guest-s9.sd @@ -2,26 +2,26 @@ -ISIS- 3D 20 19 0 0 0 0 0 0 0 0 0 - 3.2150 -0.2280 0.0000 C 0 0 0 0 0 - 4.0590 0.4510 -0.0000 H 0 0 0 0 0 - 3.2980 -0.8600 0.8780 H 0 0 0 0 0 - 3.2980 -0.8600 -0.8780 H 0 0 0 0 0 - 1.9020 0.5530 -0.0000 C 0 0 0 0 0 - 1.8630 1.2000 -0.8720 H 0 0 0 0 0 - 1.8630 1.2000 0.8720 H 0 0 0 0 0 - 0.6790 -0.3720 -0.0000 C 0 0 0 0 0 - 0.7130 -1.0170 -0.8750 H 0 0 0 0 0 - 0.7130 -1.0170 0.8750 H 0 0 0 0 0 - -0.6200 0.4230 0.0000 C 0 0 0 0 0 - -0.7150 1.0450 -0.8790 H 0 0 0 0 0 - -0.7150 1.0450 0.8790 H 0 0 0 0 0 - -1.8170 -0.4970 -0.0000 N 0 0 0 0 0 - -1.7600 -1.1060 0.8030 H 0 0 0 0 0 - -1.7600 -1.1060 -0.8030 H 0 0 0 0 0 - -3.1420 0.1960 0.0000 C 0 0 0 0 0 - -3.2090 0.8090 -0.8850 H 0 0 0 0 0 - -3.9250 -0.5470 -0.0000 H 0 0 0 0 0 - -3.2090 0.8090 0.8850 H 0 0 0 0 0 + 19.5375 19.7559 22.1146 C 0 0 0 0 0 + 18.8097 20.0772 22.8497 H 0 0 0 0 0 + 19.8296 18.7400 22.3594 H 0 0 0 0 0 + 20.4120 20.3903 22.2145 H 0 0 0 0 0 + 18.9478 19.8405 20.7078 C 0 0 0 0 0 + 18.6349 20.8610 20.5047 H 0 0 0 0 0 + 18.0565 19.2220 20.6486 H 0 0 0 0 0 + 19.9472 19.3935 19.6341 C 0 0 0 0 0 + 20.8382 20.0149 19.6878 H 0 0 0 0 0 + 20.2578 18.3703 19.8322 H 0 0 0 0 0 + 19.3429 19.4844 18.2391 C 0 0 0 0 0 + 19.0618 20.4965 17.9838 H 0 0 0 0 0 + 18.4788 18.8443 18.1288 H 0 0 0 0 0 + 20.3348 19.0423 17.1903 N 0 0 0 0 0 + 20.6330 18.1010 17.4000 H 0 0 0 0 0 + 21.1657 19.6103 17.2675 H 0 0 0 0 0 + 19.8289 19.0974 15.7843 C 0 0 0 0 0 + 19.5552 20.1158 15.5574 H 0 0 0 0 0 + 20.6101 18.7633 15.1185 H 0 0 0 0 0 + 18.9682 18.4524 15.7034 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/mol2/guest-1.mol2 b/input_files/cd-set2/mol2/guest-1.mol2 index 2acd662..45d2358 100644 --- a/input_files/cd-set2/mol2/guest-1.mol2 +++ b/input_files/cd-set2/mol2/guest-1.mol2 @@ -6,29 +6,29 @@ USER_CHARGES @ATOM - 1 N1 -3.7160 -0.3400 -0.0000 n4 1 MOL -0.356200 - 2 H1 -3.7470 -0.9390 -0.8140 hn 1 MOL 0.322200 - 3 H2 -4.5610 0.2150 0.0000 hn 1 MOL 0.322200 - 4 HN11 -3.7470 -0.9390 0.8140 hn 1 MOL 0.322200 - 5 C1 -2.4660 0.5250 0.0000 c3 1 MOL 0.079400 - 6 H3 -2.5350 1.1480 0.8800 hx 1 MOL 0.086700 - 7 H4 -2.5350 1.1480 -0.8800 hx 1 MOL 0.086700 - 8 C2 -1.2190 -0.3470 -0.0000 c3 1 MOL -0.017600 - 9 H5 -1.2250 -0.9910 0.8760 hc 1 MOL 0.031300 - 10 H6 -1.2250 -0.9910 -0.8760 hc 1 MOL 0.031300 - 11 C3 0.0560 0.5070 -0.0000 c3 1 MOL -0.015600 - 12 H7 0.0540 1.1550 0.8730 hc 1 MOL 0.015500 - 13 H8 0.0540 1.1550 -0.8730 hc 1 MOL 0.015500 - 14 C4 1.3260 -0.3470 0.0000 c3 1 MOL -0.010500 - 15 H9 1.3230 -0.9980 0.8720 hc 1 MOL 0.015600 - 16 H10 1.3230 -0.9980 -0.8720 hc 1 MOL 0.015600 - 17 C5 2.6040 0.4950 -0.0000 c3 1 MOL 0.025100 - 18 H11 2.6060 1.1460 0.8710 hc 1 MOL 0.015400 - 19 H12 2.6060 1.1460 -0.8710 hc 1 MOL 0.015400 - 20 C6 3.8710 -0.3590 0.0000 c3 1 MOL -0.101600 - 21 H13 3.9160 -0.9960 0.8780 hc 1 MOL 0.033800 - 22 H14 4.7580 0.2650 0.0000 hc 1 MOL 0.033800 - 23 H15 3.9160 -0.9960 -0.8780 hc 1 MOL 0.033800 + 1 N1 18.2707 19.8880 14.5448 n4 1 MOL -0.356200 + 2 H1 18.8638 19.0943 14.3433 hn 1 MOL 0.322200 + 3 H2 18.1416 20.3968 13.6808 hn 1 MOL 0.322200 + 4 HN11 17.3681 19.5252 14.8205 hn 1 MOL 0.322200 + 5 C1 18.8701 20.7605 15.6358 c3 1 MOL 0.079400 + 6 H3 18.1910 21.5917 15.7590 hx 1 MOL 0.086700 + 7 H4 19.8080 21.1260 15.2431 hx 1 MOL 0.086700 + 8 C2 19.0478 19.9587 16.9167 c3 1 MOL -0.017600 + 9 H5 18.0852 19.5696 17.2393 hc 1 MOL 0.031300 + 10 H6 19.6948 19.1060 16.7258 hc 1 MOL 0.031300 + 11 C3 19.6524 20.8213 18.0327 c3 1 MOL -0.015600 + 12 H7 19.0067 21.6769 18.2147 hc 1 MOL 0.015500 + 13 H8 20.6108 21.2148 17.7029 hc 1 MOL 0.015500 + 14 C4 19.8416 20.0376 19.3335 c3 1 MOL -0.010500 + 15 H9 18.8819 19.6408 19.6585 hc 1 MOL 0.015600 + 16 H10 20.4841 19.1792 19.1473 hc 1 MOL 0.015600 + 17 C5 20.4442 20.8887 20.4536 c3 1 MOL 0.025100 + 18 H11 19.8023 21.7468 20.6385 hc 1 MOL 0.015400 + 19 H12 21.4027 21.2858 20.1279 hc 1 MOL 0.015400 + 20 C6 20.6325 20.1049 21.7516 c3 1 MOL -0.101600 + 21 H13 19.6856 19.7247 22.1224 hc 1 MOL 0.033800 + 22 H14 21.0603 20.7338 22.5246 hc 1 MOL 0.033800 + 23 H15 21.2989 19.2600 21.6077 hc 1 MOL 0.033800 @BOND 1 1 5 1 2 5 8 1 diff --git a/input_files/cd-set2/mol2/guest-10.mol2 b/input_files/cd-set2/mol2/guest-10.mol2 index 941d091..5a1d6e5 100644 --- a/input_files/cd-set2/mol2/guest-10.mol2 +++ b/input_files/cd-set2/mol2/guest-10.mol2 @@ -6,26 +6,26 @@ USER_CHARGES @ATOM - 1 C1 -2.7660 -0.1690 -0.1800 c 1 MOL 0.821000 - 2 O1 -3.6370 0.5110 -0.7180 o 1 MOL -0.798400 - 3 O2 -2.6100 -1.3950 -0.1770 o 1 MOL -0.798400 - 4 C2 -1.7330 0.6360 0.6770 c3 1 MOL -0.000100 - 5 H1 -1.9260 0.3680 1.7160 hc 1 MOL -0.037300 - 6 H2 -1.9380 1.6950 0.5730 hc 1 MOL -0.037300 - 7 C3 -0.2720 0.3720 0.3840 ca 1 MOL 0.048000 - 8 C4 0.2640 -0.9200 0.4110 ca 1 MOL -0.168800 - 9 H3 -0.4040 -1.7400 0.5870 ha 1 MOL 0.142900 - 10 C5 1.6060 -1.1380 0.1730 ca 1 MOL -0.231100 - 11 H4 1.9860 -2.1470 0.1970 ha 1 MOL 0.122300 - 12 C6 2.4800 -0.0860 -0.1060 ca 1 MOL 0.121600 - 13 C7 1.9520 1.1910 -0.1400 ca 1 MOL -0.231100 - 14 H5 2.5930 2.0300 -0.3580 ha 1 MOL 0.122300 - 15 C8 0.5990 1.4130 0.1020 ca 1 MOL -0.168800 - 16 H6 0.2210 2.4210 0.0660 ha 1 MOL 0.142900 - 17 C9 3.9460 -0.3480 -0.3690 c3 1 MOL -0.193400 - 18 H7 4.4860 0.5780 -0.5420 hc 1 MOL 0.047900 - 19 H8 4.4190 -0.8530 0.4700 hc 1 MOL 0.047900 - 20 H9 4.0880 -0.9780 -1.2440 hc 1 MOL 0.047900 + 1 C1 19.9133 21.0997 14.7621 c 1 MOL 0.821000 + 2 O1 20.7404 21.3805 13.8975 o 1 MOL -0.798400 + 3 O2 19.0844 20.1836 14.7950 o 1 MOL -0.798400 + 4 C2 19.8650 22.0855 15.9768 c3 1 MOL -0.000100 + 5 H1 18.9143 22.6137 15.9017 hc 1 MOL -0.037300 + 6 H2 20.6531 22.8209 15.8654 hc 1 MOL -0.037300 + 7 C3 19.9497 21.4571 17.3509 ca 1 MOL 0.048000 + 8 C4 19.0711 20.4461 17.7550 ca 1 MOL -0.168800 + 9 H3 18.3633 20.0767 17.0394 ha 1 MOL 0.142900 + 10 C5 19.1426 19.9074 19.0238 ca 1 MOL -0.231100 + 11 H4 18.4531 19.1262 19.3018 ha 1 MOL 0.122300 + 12 C6 20.0903 20.3432 19.9514 ca 1 MOL 0.121600 + 13 C7 20.9641 21.3372 19.5527 ca 1 MOL -0.231100 + 14 H5 21.7148 21.6970 20.2379 ha 1 MOL 0.122300 + 15 C8 20.8920 21.8833 18.2740 ca 1 MOL -0.168800 + 16 H6 21.5898 22.6555 17.9963 ha 1 MOL 0.142900 + 17 C9 20.1545 19.7354 21.3347 c3 1 MOL -0.193400 + 18 H7 20.9277 20.2051 21.9350 hc 1 MOL 0.047900 + 19 H8 19.2119 19.8480 21.8653 hc 1 MOL 0.047900 + 20 H9 20.3738 18.6710 21.2930 hc 1 MOL 0.047900 @BOND 1 1 2 1 2 1 3 1 diff --git a/input_files/cd-set2/mol2/guest-11.mol2 b/input_files/cd-set2/mol2/guest-11.mol2 index 75928d9..f794f60 100644 --- a/input_files/cd-set2/mol2/guest-11.mol2 +++ b/input_files/cd-set2/mol2/guest-11.mol2 @@ -6,27 +6,27 @@ USER_CHARGES @ATOM - 1 C1 -3.1350 -0.3520 0.1800 c 1 MOL 0.820900 - 2 O1 -2.8540 -1.5510 0.0710 o 1 MOL -0.802100 - 3 O2 -4.0680 0.1840 0.7740 o 1 MOL -0.802100 - 4 C2 -2.1990 0.6270 -0.6030 c3 1 MOL 0.016200 - 5 H1 -2.5020 1.6460 -0.3900 hc 1 MOL -0.038900 - 6 H2 -2.3930 0.4490 -1.6620 hc 1 MOL -0.038900 - 7 C3 -0.7110 0.4820 -0.3590 ca 1 MOL 0.019100 - 8 C4 -0.0610 -0.7450 -0.4440 ca 1 MOL -0.172400 - 9 H3 -0.6550 -1.6170 -0.6330 ha 1 MOL 0.157300 - 10 C5 1.3090 -0.8610 -0.2490 ca 1 MOL -0.248900 - 11 H4 1.7600 -1.8330 -0.3220 ha 1 MOL 0.114700 - 12 C6 2.0680 0.2620 0.0410 ca 1 MOL 0.318300 - 13 O3 3.4190 0.2520 0.2460 os 1 MOL -0.400500 - 14 C7 4.0930 -0.9640 0.2280 c3 1 MOL 0.050300 - 15 H5 5.1320 -0.7440 0.4390 h1 1 MOL 0.052100 - 16 H6 4.0280 -1.4490 -0.7420 h1 1 MOL 0.052100 - 17 H7 3.7160 -1.6460 0.9850 h1 1 MOL 0.052100 - 18 C8 1.4430 1.4940 0.1370 ca 1 MOL -0.248900 - 19 H8 2.0350 2.3610 0.3690 ha 1 MOL 0.114700 - 20 C9 0.0760 1.5910 -0.0620 ca 1 MOL -0.172400 - 21 H9 -0.3900 2.5580 0.0210 ha 1 MOL 0.157300 + 1 C1 19.0309 18.2776 15.2915 c 1 MOL 0.820900 + 2 O1 19.8839 17.4206 15.5494 o 1 MOL -0.802100 + 3 O2 18.0465 18.2087 14.5588 o 1 MOL -0.802100 + 4 C2 19.2710 19.6773 15.9478 c3 1 MOL 0.016200 + 5 H1 18.4383 20.3266 15.7016 hc 1 MOL -0.038900 + 6 H2 20.1558 20.0916 15.4617 hc 1 MOL -0.038900 + 7 C3 19.4971 19.6934 17.4455 ca 1 MOL 0.019100 + 8 C4 20.4299 18.8673 18.0643 ca 1 MOL -0.172400 + 9 H3 20.9582 18.1607 17.4556 ha 1 MOL 0.157300 + 10 C5 20.6508 18.9128 19.4345 ca 1 MOL -0.248900 + 11 H4 21.3799 18.2500 19.8618 ha 1 MOL 0.114700 + 12 C6 19.9328 19.7957 20.2260 ca 1 MOL 0.318300 + 13 O3 20.0794 19.9178 21.5791 os 1 MOL -0.400500 + 14 C7 20.9589 19.0674 22.2398 c3 1 MOL 0.050300 + 15 H5 20.8961 19.3155 23.2920 h1 1 MOL 0.052100 + 16 H6 21.9839 19.2071 21.9080 h1 1 MOL 0.052100 + 17 H7 20.6883 18.0237 22.1067 h1 1 MOL 0.052100 + 18 C8 18.9942 20.6242 19.6343 ca 1 MOL -0.248900 + 19 H8 18.4349 21.3023 20.2534 ha 1 MOL 0.114700 + 20 C9 18.7882 20.5660 18.2661 ca 1 MOL -0.172400 + 21 H9 18.0509 21.2165 17.8274 ha 1 MOL 0.157300 @BOND 1 1 2 1 2 1 3 1 diff --git a/input_files/cd-set2/mol2/guest-12.mol2 b/input_files/cd-set2/mol2/guest-12.mol2 index 9c76784..5244040 100644 --- a/input_files/cd-set2/mol2/guest-12.mol2 +++ b/input_files/cd-set2/mol2/guest-12.mol2 @@ -6,29 +6,29 @@ USER_CHARGES @ATOM - 1 C1 3.1430 0.4070 -0.0590 c 1 MOL 0.702400 - 2 O1 2.3580 1.3640 -0.1060 o 1 MOL -0.773800 - 3 O2 4.3330 0.3610 -0.3690 o 1 MOL -0.773800 - 4 C2 2.5650 -0.9370 0.4790 c3 1 MOL 0.346000 - 5 H1 3.1110 -1.1780 1.3900 hc 1 MOL -0.162800 - 6 H2 2.8200 -1.7230 -0.2310 hc 1 MOL -0.162800 - 7 C3 1.0650 -0.9190 0.7610 c3 1 MOL 0.039900 - 8 H3 0.7610 -1.8010 1.3290 hc 1 MOL -0.053400 - 9 H4 0.8490 -0.0540 1.3750 hc 1 MOL -0.053400 - 10 C4 0.2260 -0.8400 -0.5260 c3 1 MOL 0.102300 - 11 H5 0.2000 -1.8150 -1.0090 hc 1 MOL -0.033100 - 12 H6 0.7210 -0.1530 -1.1990 hc 1 MOL -0.033100 - 13 C5 -1.1850 -0.3500 -0.2900 ca 1 MOL -0.036600 - 14 C6 -2.2850 -1.1970 -0.3140 ca 1 MOL -0.094400 - 15 H7 -2.1410 -2.2450 -0.5190 ha 1 MOL 0.119500 - 16 C7 -3.5670 -0.7160 -0.0810 ca 1 MOL -0.190800 - 17 H8 -4.4050 -1.3930 -0.1050 ha 1 MOL 0.118500 - 18 C8 -3.7690 0.6260 0.1810 ca 1 MOL -0.114700 - 19 H9 -4.7610 1.0030 0.3600 ha 1 MOL 0.101300 - 20 C9 -2.6760 1.4850 0.2070 ca 1 MOL -0.190800 - 21 H10 -2.8220 2.5330 0.4080 ha 1 MOL 0.118500 - 22 C10 -1.4010 1.0030 -0.0240 ca 1 MOL -0.094400 - 23 H11 -0.5500 1.6610 -0.0020 ha 1 MOL 0.119500 + 1 C1 22.3219 22.2462 14.9267 c 1 MOL 0.702400 + 2 O1 21.6346 22.8802 15.7391 o 1 MOL -0.773800 + 3 O2 22.6536 22.5526 13.7820 o 1 MOL -0.773800 + 4 C2 22.8655 20.8666 15.4075 c3 1 MOL 0.346000 + 5 H1 23.9525 20.9344 15.4100 hc 1 MOL -0.162800 + 6 H2 22.6209 20.1239 14.6489 hc 1 MOL -0.162800 + 7 C3 22.3686 20.4292 16.7829 c3 1 MOL 0.039900 + 8 H3 22.9399 19.5756 17.1543 hc 1 MOL -0.053400 + 9 H4 22.5303 21.2465 17.4740 hc 1 MOL -0.053400 + 10 C4 20.8736 20.0664 16.7795 c3 1 MOL 0.102300 + 11 H5 20.7343 19.0836 16.3332 hc 1 MOL -0.033100 + 12 H6 20.3624 20.7864 16.1549 hc 1 MOL -0.033100 + 13 C5 20.2491 20.0944 18.1564 ca 1 MOL -0.036600 + 14 C6 19.9348 18.9387 18.8590 ca 1 MOL -0.094400 + 15 H7 20.1286 17.9782 18.4108 ha 1 MOL 0.119500 + 16 C7 19.3727 19.0000 20.1277 ca 1 MOL -0.190800 + 17 H8 19.1374 18.0891 20.6532 ha 1 MOL 0.118500 + 18 C8 19.1156 20.2241 20.7157 ca 1 MOL -0.114700 + 19 H9 18.6783 20.2759 21.6977 ha 1 MOL 0.101300 + 20 C9 19.4248 21.3890 20.0224 ca 1 MOL -0.190800 + 21 H10 19.2267 22.3484 20.4701 ha 1 MOL 0.118500 + 22 C10 19.9854 21.3247 18.7603 ca 1 MOL -0.094400 + 23 H11 20.2307 22.2218 18.2192 ha 1 MOL 0.119500 @BOND 1 1 2 1 2 1 3 1 diff --git a/input_files/cd-set2/mol2/guest-2.mol2 b/input_files/cd-set2/mol2/guest-2.mol2 index d06ae28..f0768e1 100644 --- a/input_files/cd-set2/mol2/guest-2.mol2 +++ b/input_files/cd-set2/mol2/guest-2.mol2 @@ -6,35 +6,35 @@ USER_CHARGES @ATOM - 1 C1 5.1550 -0.3740 0.0000 c3 1 MOL -0.078700 - 2 H3 5.2000 -1.0130 -0.8770 hc 1 MOL 0.023300 - 3 H4 6.0430 0.2490 0.0000 hc 1 MOL 0.023300 - 4 H5 5.2000 -1.0130 0.8770 hc 1 MOL 0.023300 - 5 C2 3.8860 0.4770 -0.0000 c3 1 MOL 0.024700 - 6 H6 3.8880 1.1290 -0.8710 hc 1 MOL 0.006200 - 7 H7 3.8880 1.1290 0.8710 hc 1 MOL 0.006200 - 8 C3 2.6070 -0.3630 0.0000 c3 1 MOL -0.006700 - 9 H8 2.6060 -1.0160 -0.8710 hc 1 MOL 0.008100 - 10 H9 2.6060 -1.0160 0.8710 hc 1 MOL 0.008100 - 11 C4 1.3330 0.4840 -0.0000 c3 1 MOL -0.000300 - 12 H10 1.3330 1.1350 -0.8710 hc 1 MOL 0.005400 - 13 H11 1.3330 1.1350 0.8710 hc 1 MOL 0.005400 - 14 C5 0.0570 -0.3600 -0.0000 c3 1 MOL 0.014200 - 15 H12 0.0530 -1.0110 -0.8720 hc 1 MOL 0.005400 - 16 H13 0.0530 -1.0110 0.8720 hc 1 MOL 0.005400 - 17 C6 -1.2150 0.4920 0.0000 c3 1 MOL -0.006000 - 18 H14 -1.2170 1.1410 -0.8730 hc 1 MOL 0.016300 - 19 H15 -1.2170 1.1410 0.8730 hc 1 MOL 0.016300 - 20 C7 -2.4880 -0.3630 -0.0000 c3 1 MOL -0.017900 - 21 H16 -2.4940 -1.0070 -0.8760 hc 1 MOL 0.031300 - 22 H17 -2.4940 -1.0070 0.8760 hc 1 MOL 0.031300 - 23 C8 -3.7360 0.5080 0.0000 c3 1 MOL 0.049600 - 24 H18 -3.8060 1.1310 -0.8800 hx 1 MOL 0.091400 - 25 H19 -3.8060 1.1310 0.8800 hx 1 MOL 0.091400 - 26 N1 -4.9850 -0.3580 0.0000 n4 1 MOL -0.324100 - 27 H1 -5.0150 -0.9580 -0.8140 hn 1 MOL 0.315700 - 28 H2 -5.8320 0.1950 0.0000 hn 1 MOL 0.315700 - 29 HN11 -5.0150 -0.9580 0.8140 hn 1 MOL 0.315700 + 1 C1 19.9340 20.8145 22.6083 c3 1 MOL -0.078700 + 2 H3 20.9775 20.5694 22.7829 hc 1 MOL 0.023300 + 3 H4 19.6532 21.5857 23.3175 hc 1 MOL 0.023300 + 4 H5 19.3449 19.9299 22.8320 hc 1 MOL 0.023300 + 5 C2 19.7083 21.2806 21.1708 c3 1 MOL 0.024700 + 6 H6 20.2841 22.1858 20.9896 hc 1 MOL 0.006200 + 7 H7 18.6627 21.5507 21.0383 hc 1 MOL 0.006200 + 8 C3 20.0920 20.2214 20.1353 c3 1 MOL -0.006700 + 9 H8 21.1379 19.9506 20.2689 hc 1 MOL 0.008100 + 10 H9 19.5165 19.3155 20.3176 hc 1 MOL 0.008100 + 11 C4 19.8680 20.6827 18.6939 c3 1 MOL -0.000300 + 12 H10 20.4443 21.5865 18.5111 hc 1 MOL 0.005400 + 13 H11 18.8229 20.9514 18.5598 hc 1 MOL 0.005400 + 14 C5 20.2530 19.6205 17.6623 c3 1 MOL 0.014200 + 15 H12 21.2993 19.3512 17.7925 hc 1 MOL 0.005400 + 16 H13 19.6760 18.7154 17.8413 hc 1 MOL 0.005400 + 17 C6 20.0271 20.0868 16.2217 c3 1 MOL -0.006000 + 18 H14 20.6061 20.9891 16.0373 hc 1 MOL 0.016300 + 19 H15 18.9810 20.3526 16.0861 hc 1 MOL 0.016300 + 20 C7 20.4159 19.0155 15.1956 c3 1 MOL -0.017900 + 21 H16 21.4635 18.7534 15.3221 hc 1 MOL 0.031300 + 22 H17 19.8328 18.1148 15.3711 hc 1 MOL 0.031300 + 23 C8 20.1816 19.5046 13.7736 c3 1 MOL 0.049600 + 24 H18 20.7808 20.3699 13.5295 hx 1 MOL 0.091400 + 25 H19 19.1427 19.7283 13.5787 hx 1 MOL 0.091400 + 26 N1 20.5728 18.4290 12.7736 n4 1 MOL -0.324100 + 27 H1 21.5484 18.1783 12.8678 hn 1 MOL 0.315700 + 28 H2 20.4275 18.7266 11.8177 hn 1 MOL 0.315700 + 29 HN11 20.0331 17.5848 12.9133 hn 1 MOL 0.315700 @BOND 1 1 5 1 2 5 8 1 diff --git a/input_files/cd-set2/mol2/guest-3.mol2 b/input_files/cd-set2/mol2/guest-3.mol2 index b1ea754..7757182 100644 --- a/input_files/cd-set2/mol2/guest-3.mol2 +++ b/input_files/cd-set2/mol2/guest-3.mol2 @@ -6,22 +6,22 @@ USER_CHARGES @ATOM - 1 C1 1.4680 0.7940 0.0590 c3 1 MOL 0.011900 - 2 H2 2.1400 1.2440 -0.6620 hc 1 MOL -0.000700 - 3 H3 1.7840 1.1400 1.0380 hc 1 MOL -0.000700 - 4 C2 1.4940 -0.7600 0.0050 c3 1 MOL 0.011900 - 5 H4 2.0890 -1.1240 -0.8240 hc 1 MOL -0.000700 - 6 H5 1.9400 -1.1640 0.9070 hc 1 MOL -0.000700 - 7 C3 0.0220 -1.2020 -0.1290 c3 1 MOL -0.131400 - 8 H6 -0.2060 -2.1070 0.4220 hc 1 MOL 0.052500 - 9 H7 -0.2370 -1.3800 -1.1680 hc 1 MOL 0.052500 - 10 C4 -0.7880 -0.0030 0.3500 c3 1 MOL 0.348600 - 11 H8 -0.7810 0.0270 1.4400 h1 1 MOL -0.015500 - 12 C5 0.0040 1.1860 -0.1930 c3 1 MOL -0.131400 - 13 H9 -0.1990 1.2660 -1.2580 hc 1 MOL 0.052500 - 14 H10 -0.2680 2.1320 0.2670 hc 1 MOL 0.052500 - 15 O1 -2.1070 -0.0940 -0.1160 oh 1 MOL -0.729500 - 16 H1 -2.6110 0.6360 0.2150 ho 1 MOL 0.428200 + 1 C1 19.9277 20.3016 19.7070 c3 1 MOL 0.011900 + 2 H2 20.7617 20.2188 20.3936 hc 1 MOL -0.000700 + 3 H3 19.0876 20.6794 20.2811 hc 1 MOL -0.000700 + 4 C2 19.5608 18.9397 19.0520 c3 1 MOL 0.011900 + 5 H4 20.2770 18.1665 19.3031 hc 1 MOL -0.000700 + 6 H5 18.5960 18.5951 19.4071 hc 1 MOL -0.000700 + 7 C3 19.5296 19.1979 17.5313 c3 1 MOL -0.131400 + 8 H6 18.7487 18.6483 17.0188 hc 1 MOL 0.052500 + 9 H7 20.4744 18.9252 17.0717 hc 1 MOL 0.052500 + 10 C4 19.3698 20.7078 17.3977 c3 1 MOL 0.348600 + 11 H8 18.3291 20.9794 17.5767 h1 1 MOL -0.015500 + 12 C5 20.2354 21.2472 18.5359 c3 1 MOL -0.131400 + 13 H9 21.2764 21.1652 18.2335 hc 1 MOL 0.052500 + 14 H10 20.0405 22.2903 18.7692 hc 1 MOL 0.052500 + 15 O1 19.7572 21.1228 16.1159 oh 1 MOL -0.729500 + 16 H1 19.6217 22.0560 16.0306 ho 1 MOL 0.428200 @BOND 1 1 4 1 2 1 12 1 diff --git a/input_files/cd-set2/mol2/guest-4.mol2 b/input_files/cd-set2/mol2/guest-4.mol2 index 7620375..6c9ff5b 100644 --- a/input_files/cd-set2/mol2/guest-4.mol2 +++ b/input_files/cd-set2/mol2/guest-4.mol2 @@ -6,28 +6,28 @@ USER_CHARGES @ATOM - 1 C1 -2.1710 -0.2780 1.0310 c3 1 MOL -0.127200 - 2 H2 -1.4070 -0.4630 1.7810 hc 1 MOL 0.023100 - 3 H3 -2.8200 0.5040 1.4150 hc 1 MOL 0.023100 - 4 H4 -2.7650 -1.1830 0.9360 hc 1 MOL 0.023100 - 5 C2 -1.5700 0.1290 -0.3200 c3 1 MOL 0.123000 - 6 H5 -2.4060 0.3130 -0.9900 hc 1 MOL -0.006000 - 7 C3 -0.7290 -0.9970 -0.9380 c3 1 MOL -0.046400 - 8 H6 -1.3230 -1.9030 -1.0170 hc 1 MOL 0.007300 - 9 H7 -0.4750 -0.7150 -1.9560 hc 1 MOL 0.007300 - 10 C4 0.5660 -1.2920 -0.1600 c3 1 MOL -0.107000 - 11 H8 1.2840 -1.7640 -0.8210 hc 1 MOL 0.054400 - 12 H9 0.3790 -1.9970 0.6440 hc 1 MOL 0.054400 - 13 C5 1.2260 -0.0280 0.4090 c3 1 MOL 0.297900 - 14 H10 0.9350 0.0950 1.4520 h1 1 MOL 0.002800 - 15 C6 0.7800 1.2120 -0.3570 c3 1 MOL -0.107000 - 16 H11 1.0610 1.0920 -1.4000 hc 1 MOL 0.054400 - 17 H12 1.3140 2.0870 0.0070 hc 1 MOL 0.054400 - 18 C7 -0.7350 1.4380 -0.2200 c3 1 MOL -0.046400 - 19 H13 -1.0530 2.1400 -0.9850 hc 1 MOL 0.007300 - 20 H14 -0.9370 1.9210 0.7330 hc 1 MOL 0.007300 - 21 O1 2.6200 -0.2180 0.3440 oh 1 MOL -0.731100 - 22 H1 3.0560 0.5070 0.7700 ho 1 MOL 0.431300 + 1 C1 20.4867 20.4741 20.8713 c3 1 MOL -0.127200 + 2 H2 20.5710 21.4978 20.5172 hc 1 MOL 0.023100 + 3 H3 19.7139 20.4574 21.6346 hc 1 MOL 0.023100 + 4 H4 21.4274 20.2122 21.3481 hc 1 MOL 0.023100 + 5 C2 20.1535 19.4951 19.7388 c3 1 MOL 0.123000 + 6 H5 20.0680 18.5111 20.1929 hc 1 MOL -0.006000 + 7 C3 21.2765 19.4198 18.6946 c3 1 MOL -0.046400 + 8 H6 22.2170 19.1723 19.1785 hc 1 MOL 0.007300 + 9 H7 21.0609 18.5967 18.0190 hc 1 MOL 0.007300 + 10 C4 21.4391 20.7130 17.8757 c3 1 MOL -0.107000 + 11 H8 21.9211 20.4838 16.9320 hc 1 MOL 0.054400 + 12 H9 22.0888 21.4143 18.3900 hc 1 MOL 0.054400 + 13 C5 20.1007 21.3935 17.5554 c3 1 MOL 0.297900 + 14 H10 19.9132 22.1846 18.2811 h1 1 MOL 0.002800 + 15 C6 18.9500 20.3968 17.6328 c3 1 MOL -0.107000 + 16 H11 19.1350 19.6010 16.9161 hc 1 MOL 0.054400 + 17 H12 18.0216 20.8752 17.3288 hc 1 MOL 0.054400 + 18 C7 18.7971 19.8299 19.0542 c3 1 MOL -0.046400 + 19 H13 18.1750 18.9410 19.0095 hc 1 MOL 0.007300 + 20 H14 18.2534 20.5462 19.6654 hc 1 MOL 0.007300 + 21 O1 20.2188 21.9679 16.2750 oh 1 MOL -0.731100 + 22 H1 19.4402 22.4725 16.0841 ho 1 MOL 0.431300 @BOND 1 1 5 1 2 5 7 1 diff --git a/input_files/cd-set2/mol2/guest-5.mol2 b/input_files/cd-set2/mol2/guest-5.mol2 index b9bfb57..e17b9df 100644 --- a/input_files/cd-set2/mol2/guest-5.mol2 +++ b/input_files/cd-set2/mol2/guest-5.mol2 @@ -6,28 +6,28 @@ USER_CHARGES @ATOM - 1 C1 1.8710 -0.7230 -0.1910 c3 1 MOL -0.024800 - 2 H2 2.5200 -1.1990 0.5400 hc 1 MOL 0.009500 - 3 H3 2.3860 -0.8120 -1.1450 hc 1 MOL 0.009500 - 4 C2 1.7550 0.7650 0.1800 c3 1 MOL -0.024800 - 5 H4 1.7250 0.8670 1.2630 hc 1 MOL 0.009500 - 6 H5 2.6710 1.2570 -0.1340 hc 1 MOL 0.009500 - 7 C3 0.5510 1.5170 -0.4020 c3 1 MOL 0.013500 - 8 H6 0.3820 1.2220 -1.4370 hc 1 MOL 0.004800 - 9 H7 0.7900 2.5760 -0.4400 hc 1 MOL 0.004800 - 10 C4 -0.7300 1.3680 0.4320 c3 1 MOL -0.079700 - 11 H8 -0.4930 1.6240 1.4620 hc 1 MOL 0.022200 - 12 H9 -1.4680 2.0910 0.0950 hc 1 MOL 0.022200 - 13 C5 -1.4170 -0.0000 0.4190 c3 1 MOL 0.237000 - 14 H10 -2.1990 0.0320 1.1680 h1 1 MOL 0.059700 - 15 C6 -0.5190 -1.2000 0.7530 c3 1 MOL -0.079700 - 16 H11 -0.0670 -1.0520 1.7310 hc 1 MOL 0.022200 - 17 H12 -1.1760 -2.0590 0.8420 hc 1 MOL 0.022200 - 18 C7 0.5600 -1.5210 -0.2910 c3 1 MOL 0.013500 - 19 H13 0.8100 -2.5760 -0.2190 hc 1 MOL 0.004800 - 20 H14 0.1350 -1.4050 -1.2830 hc 1 MOL 0.004800 - 21 O1 -2.1130 -0.2130 -0.7900 oh 1 MOL -0.681400 - 22 H1 -1.5320 -0.0900 -1.5260 ho 1 MOL 0.420700 + 1 C1 20.5654 20.2102 20.3372 c3 1 MOL -0.024800 + 2 H2 20.0987 19.6871 21.1683 hc 1 MOL 0.009500 + 3 H3 21.5452 20.5182 20.6954 hc 1 MOL 0.009500 + 4 C2 19.7244 21.4621 20.0363 c3 1 MOL -0.024800 + 5 H4 18.6695 21.2302 20.1686 hc 1 MOL 0.009500 + 6 H5 19.9564 22.2066 20.7924 hc 1 MOL 0.009500 + 7 C3 19.9042 22.0812 18.6441 c3 1 MOL 0.013500 + 8 H6 20.9555 22.0771 18.3586 hc 1 MOL 0.004800 + 9 H7 19.6233 23.1294 18.6927 hc 1 MOL 0.004800 + 10 C4 19.0344 21.4254 17.5615 c3 1 MOL -0.079700 + 11 H8 18.0074 21.4089 17.9188 hc 1 MOL 0.022200 + 12 H9 19.0415 22.0431 16.6674 hc 1 MOL 0.022200 + 13 C5 19.4163 20.0099 17.1208 c3 1 MOL 0.237000 + 14 H10 18.6200 19.6532 16.4789 h1 1 MOL 0.059700 + 15 C6 19.5825 18.9825 18.2498 c3 1 MOL -0.079700 + 16 H11 18.6616 18.9261 18.8256 hc 1 MOL 0.022200 + 17 H12 19.7074 18.0173 17.7698 hc 1 MOL 0.022200 + 18 C7 20.7805 19.2199 19.1802 c3 1 MOL 0.013500 + 19 H13 21.0790 18.2685 19.6118 hc 1 MOL 0.004800 + 20 H14 21.6322 19.5321 18.5841 hc 1 MOL 0.004800 + 21 O1 20.5501 20.0227 16.2806 oh 1 MOL -0.681400 + 22 H1 21.2633 20.4776 16.7034 ho 1 MOL 0.420700 @BOND 1 1 4 1 2 1 18 1 diff --git a/input_files/cd-set2/mol2/guest-6.mol2 b/input_files/cd-set2/mol2/guest-6.mol2 index 99b30aa..8d6a255 100644 --- a/input_files/cd-set2/mol2/guest-6.mol2 +++ b/input_files/cd-set2/mol2/guest-6.mol2 @@ -6,22 +6,22 @@ USER_CHARGES @ATOM - 1 C1 -1.8730 0.0870 -0.0000 c 1 MOL 0.854600 - 2 O1 -1.8110 1.3200 -0.0000 o 1 MOL -0.836800 - 3 O2 -2.8630 -0.6490 0.0000 o 1 MOL -0.836800 - 4 C2 -0.5120 -0.6710 -0.0000 c3 1 MOL -0.090500 - 5 H1 -0.5050 -1.3320 -0.8670 hc 1 MOL -0.025400 - 6 H2 -0.5050 -1.3320 0.8670 hc 1 MOL -0.025400 - 7 C3 0.7300 0.2150 0.0000 c3 1 MOL 0.056300 - 8 H3 0.6970 0.8720 -0.8650 hc 1 MOL -0.004400 - 9 H4 0.6970 0.8720 0.8650 hc 1 MOL -0.004400 - 10 C4 2.0450 -0.5700 -0.0000 c3 1 MOL 0.038400 - 11 H5 2.0790 -1.2260 -0.8700 hc 1 MOL -0.022800 - 12 H6 2.0790 -1.2260 0.8700 hc 1 MOL -0.022800 - 13 C5 3.2850 0.3260 0.0000 c3 1 MOL -0.084800 - 14 H7 3.3000 0.9700 -0.8760 hc 1 MOL 0.001600 - 15 H8 4.2050 -0.2550 -0.0000 hc 1 MOL 0.001600 - 16 H9 3.3000 0.9700 0.8760 hc 1 MOL 0.001600 + 1 C1 19.1961 20.1234 16.4881 c 1 MOL 0.854600 + 2 O1 19.9621 21.0584 16.2367 o 1 MOL -0.836800 + 3 O2 18.6169 19.3543 15.7168 o 1 MOL -0.836800 + 4 C2 18.9044 19.8582 17.9952 c3 1 MOL -0.090500 + 5 H1 19.1737 18.8226 18.2039 hc 1 MOL -0.025400 + 6 H2 17.8242 19.9092 18.1338 hc 1 MOL -0.025400 + 7 C3 19.6081 20.7951 18.9722 c3 1 MOL 0.056300 + 8 H3 20.6810 20.7367 18.8094 hc 1 MOL -0.004400 + 9 H4 19.3346 21.8208 18.7395 hc 1 MOL -0.004400 + 10 C4 19.2939 20.4996 20.4417 c3 1 MOL 0.038400 + 11 H5 19.5720 19.4718 20.6754 hc 1 MOL -0.022800 + 12 H6 18.2179 20.5621 20.6051 hc 1 MOL -0.022800 + 13 C5 20.0035 21.4435 21.4143 c3 1 MOL -0.084800 + 14 H7 21.0830 21.3791 21.3016 hc 1 MOL 0.001600 + 15 H8 19.7641 21.2130 22.4504 hc 1 MOL 0.001600 + 16 H9 19.7195 22.4770 21.2308 hc 1 MOL 0.001600 @BOND 1 1 2 1 2 1 3 1 diff --git a/input_files/cd-set2/mol2/guest-7.mol2 b/input_files/cd-set2/mol2/guest-7.mol2 index 04af8ec..d6437dd 100644 --- a/input_files/cd-set2/mol2/guest-7.mol2 +++ b/input_files/cd-set2/mol2/guest-7.mol2 @@ -6,28 +6,28 @@ USER_CHARGES @ATOM - 1 C1 -3.0850 0.1160 -0.0000 c 1 MOL 0.838600 - 2 O1 -3.0120 1.3480 0.0000 o 1 MOL -0.834000 - 3 O2 -4.0820 -0.6120 -0.0000 o 1 MOL -0.834000 - 4 C2 -1.7320 -0.6550 0.0000 c3 1 MOL -0.020900 - 5 H1 -1.7300 -1.3150 -0.8670 hc 1 MOL -0.041700 - 6 H2 -1.7300 -1.3150 0.8670 hc 1 MOL -0.041700 - 7 C3 -0.4830 0.2210 -0.0000 c3 1 MOL 0.038300 - 8 H3 -0.5110 0.8780 -0.8650 hc 1 MOL -0.013200 - 9 H4 -0.5110 0.8780 0.8650 hc 1 MOL -0.013200 - 10 C4 0.8250 -0.5760 0.0000 c3 1 MOL -0.008600 - 11 H5 0.8530 -1.2320 -0.8700 hc 1 MOL -0.016300 - 12 H6 0.8530 -1.2320 0.8700 hc 1 MOL -0.016300 - 13 C5 2.0780 0.3030 -0.0000 c3 1 MOL 0.012700 - 14 H7 2.0570 0.9580 -0.8700 hc 1 MOL -0.004700 - 15 H8 2.0570 0.9590 0.8700 hc 1 MOL -0.004700 - 16 C6 3.3870 -0.4890 0.0000 c3 1 MOL 0.053900 - 17 H9 3.4130 -1.1420 -0.8700 hc 1 MOL -0.017700 - 18 H10 3.4130 -1.1420 0.8700 hc 1 MOL -0.017700 - 19 C7 4.6320 0.4000 -0.0000 c3 1 MOL -0.075900 - 20 H11 4.6530 1.0430 -0.8770 hc 1 MOL 0.005700 - 21 H12 5.5450 -0.1900 0.0000 hc 1 MOL 0.005700 - 22 H13 4.6530 1.0430 0.8760 hc 1 MOL 0.005700 + 1 C1 19.5503 20.6963 14.6319 c 1 MOL 0.838600 + 2 O1 20.3563 21.6169 14.4707 o 1 MOL -0.834000 + 3 O2 18.8726 20.0901 13.7968 o 1 MOL -0.834000 + 4 C2 19.3413 20.2112 16.0968 c3 1 MOL -0.020900 + 5 H1 19.5575 19.1436 16.1234 hc 1 MOL -0.041700 + 6 H2 18.2790 20.2978 16.3232 hc 1 MOL -0.041700 + 7 C3 20.1672 20.9438 17.1497 c3 1 MOL 0.038300 + 8 H3 21.2207 20.8546 16.8988 hc 1 MOL -0.013200 + 9 H4 19.9451 22.0062 17.0981 hc 1 MOL -0.013200 + 10 C4 19.9321 20.4365 18.5757 c3 1 MOL -0.008600 + 11 H5 20.1585 19.3716 18.6265 hc 1 MOL -0.016300 + 12 H6 18.8756 20.5298 18.8270 hc 1 MOL -0.016300 + 13 C5 20.7607 21.1716 19.6319 c3 1 MOL 0.012700 + 14 H7 21.8181 21.0781 19.3876 hc 1 MOL -0.004700 + 15 H8 20.5358 22.2371 19.5879 hc 1 MOL -0.004700 + 16 C6 20.5290 20.6681 21.0579 c3 1 MOL 0.053900 + 17 H9 20.7569 19.6052 21.1062 hc 1 MOL -0.017700 + 18 H10 19.4740 20.7635 21.3067 hc 1 MOL -0.017700 + 19 C7 21.3624 21.4101 22.1044 c3 1 MOL -0.075900 + 20 H11 22.4261 21.3057 21.9026 hc 1 MOL 0.005700 + 21 H12 21.1766 21.0310 23.1061 hc 1 MOL 0.005700 + 22 H13 21.1336 22.4726 22.1046 hc 1 MOL 0.005700 @BOND 1 1 2 1 2 1 3 1 diff --git a/input_files/cd-set2/mol2/guest-8.mol2 b/input_files/cd-set2/mol2/guest-8.mol2 index e979001..f35429b 100644 --- a/input_files/cd-set2/mol2/guest-8.mol2 +++ b/input_files/cd-set2/mol2/guest-8.mol2 @@ -6,20 +6,20 @@ USER_CHARGES @ATOM - 1 C1 -2.5190 0.0000 0.0000 ca 1 MOL -0.154600 - 2 H1 -3.5980 0.0000 0.0000 ha 1 MOL 0.102400 - 3 C2 -1.8200 -1.1980 0.0000 ca 1 MOL -0.189300 - 4 H2 -2.3570 -2.1330 0.0000 ha 1 MOL 0.107100 - 5 C3 -0.4330 -1.1940 -0.0000 ca 1 MOL -0.107300 - 6 H3 0.1270 -2.1100 -0.0000 ha 1 MOL 0.107100 - 7 C4 0.2790 0.0000 0.0000 ca 1 MOL 0.020400 - 8 C5 -0.4330 1.1940 -0.0000 ca 1 MOL -0.107300 - 9 H4 0.1270 2.1100 -0.0000 ha 1 MOL 0.107100 - 10 C6 -1.8200 1.1980 -0.0000 ca 1 MOL -0.189300 - 11 H5 -2.3570 2.1330 -0.0000 ha 1 MOL 0.107100 - 12 C7 1.8270 0.0000 0.0000 c 1 MOL 0.725400 - 13 O1 2.3480 1.1160 0.0000 o 1 MOL -0.764400 - 14 O2 2.3480 -1.1160 -0.0000 o 1 MOL -0.764400 + 1 C1 20.0228 19.8358 19.7882 ca 1 MOL -0.154600 + 2 H1 20.2579 19.7588 20.8384 ha 1 MOL 0.102400 + 3 C2 20.5318 18.9112 18.8882 ca 1 MOL -0.189300 + 4 H2 21.1649 18.1123 19.2396 ha 1 MOL 0.107100 + 5 C3 20.2273 19.0135 17.5389 ca 1 MOL -0.107300 + 6 H3 20.6109 18.3084 16.8260 ha 1 MOL 0.107100 + 7 C4 19.4130 20.0356 17.0647 ca 1 MOL 0.020400 + 8 C5 18.9090 20.9560 17.9766 ca 1 MOL -0.107300 + 9 H4 18.2813 21.7411 17.5994 ha 1 MOL 0.107100 + 10 C6 19.2091 20.8602 19.3273 ca 1 MOL -0.189300 + 11 H5 18.8100 21.5825 20.0214 ha 1 MOL 0.107100 + 12 C7 19.0756 20.1461 15.5580 c 1 MOL 0.725400 + 13 O1 18.3460 21.0911 15.2554 o 1 MOL -0.764400 + 14 O2 19.5781 19.2755 14.8463 o 1 MOL -0.764400 @BOND 1 1 3 1 2 1 10 1 diff --git a/input_files/cd-set2/mol2/guest-9.mol2 b/input_files/cd-set2/mol2/guest-9.mol2 index e83b274..8881f42 100644 --- a/input_files/cd-set2/mol2/guest-9.mol2 +++ b/input_files/cd-set2/mol2/guest-9.mol2 @@ -6,23 +6,23 @@ USER_CHARGES @ATOM - 1 C1 -2.3140 0.0750 -0.1180 c 1 MOL 0.827400 - 2 O1 -2.2380 1.3070 -0.1570 o 1 MOL -0.797900 - 3 O2 -3.1590 -0.6770 -0.5970 o 1 MOL -0.797900 - 4 C2 -1.1940 -0.6340 0.7170 c3 1 MOL -0.031100 - 5 H1 -1.3420 -1.7060 0.6630 hc 1 MOL -0.028800 - 6 H2 -1.3520 -0.3340 1.7530 hc 1 MOL -0.028800 - 7 C3 0.2330 -0.3000 0.3390 ca 1 MOL 0.031600 - 8 C4 1.1460 -1.3080 0.0510 ca 1 MOL -0.110600 - 9 H3 0.8180 -2.3340 0.0730 ha 1 MOL 0.122900 - 10 C5 2.4680 -1.0250 -0.2660 ca 1 MOL -0.200600 - 11 H4 3.1490 -1.8300 -0.4870 ha 1 MOL 0.113300 - 12 C6 2.9070 0.2850 -0.3010 ca 1 MOL -0.120300 - 13 H5 3.9310 0.5130 -0.5460 ha 1 MOL 0.095800 - 14 C7 2.0060 1.3050 -0.0210 ca 1 MOL -0.200600 - 15 H6 2.3320 2.3310 -0.0540 ha 1 MOL 0.113300 - 16 C8 0.6900 1.0200 0.2930 ca 1 MOL -0.110600 - 17 H7 -0.0180 1.8050 0.4730 ha 1 MOL 0.122900 + 1 C1 18.8652 21.1011 15.3777 c 1 MOL 0.827400 + 2 O1 19.2178 22.2603 15.6166 o 1 MOL -0.797900 + 3 O2 18.8053 20.5014 14.3074 o 1 MOL -0.797900 + 4 C2 18.3643 20.2893 16.6204 c3 1 MOL -0.031100 + 5 H1 18.1061 19.2861 16.3029 hc 1 MOL -0.028800 + 6 H2 17.4454 20.7746 16.9496 hc 1 MOL -0.028800 + 7 C3 19.3120 20.2196 17.7985 ca 1 MOL 0.031600 + 8 C4 19.6729 18.9948 18.3483 ca 1 MOL -0.110600 + 9 H3 19.2904 18.0894 17.9071 ha 1 MOL 0.122900 + 10 C5 20.5148 18.9100 19.4492 ca 1 MOL -0.200600 + 11 H4 20.7771 17.9445 19.8487 ha 1 MOL 0.113300 + 12 C6 21.0169 20.0603 20.0278 ca 1 MOL -0.120300 + 13 H5 21.6706 20.0031 20.8822 ha 1 MOL 0.095800 + 14 C7 20.6705 21.2926 19.4874 ca 1 MOL -0.200600 + 15 H6 21.0621 22.1968 19.9222 ha 1 MOL 0.113300 + 16 C8 19.8330 21.3736 18.3902 ca 1 MOL -0.110600 + 17 H7 19.5928 22.3199 17.9466 ha 1 MOL 0.122900 @BOND 1 1 2 1 2 1 3 1 diff --git a/input_files/cd-set2/mol2/guest-s13.mol2 b/input_files/cd-set2/mol2/guest-s13.mol2 index 252861b..89ba272 100644 --- a/input_files/cd-set2/mol2/guest-s13.mol2 +++ b/input_files/cd-set2/mol2/guest-s13.mol2 @@ -6,32 +6,32 @@ USER_CHARGES @ATOM - 1 C1 4.2190 -0.2200 0.1490 c3 1 MOL -0.100400 - 2 H3 5.0620 0.4080 -0.1160 hc 1 MOL 0.034000 - 3 H4 4.2750 -0.4180 1.2140 hc 1 MOL 0.034000 - 4 H5 4.3340 -1.1650 -0.3730 hc 1 MOL 0.034000 - 5 C2 2.8990 0.4580 -0.2200 c3 1 MOL 0.023600 - 6 H6 2.8880 0.6730 -1.2860 hc 1 MOL 0.013700 - 7 H7 2.8310 1.4170 0.2890 hc 1 MOL 0.013700 - 8 C3 1.6800 -0.3950 0.1380 c3 1 MOL -0.007300 - 9 H8 1.7490 -1.3550 -0.3680 hc 1 MOL 0.022100 - 10 H9 1.6860 -0.6070 1.2040 hc 1 MOL 0.022100 - 11 C4 0.3540 0.2730 -0.2380 c3 1 MOL -0.004700 - 12 H10 0.3380 0.4650 -1.3090 hc 1 MOL -0.010200 - 13 H11 0.3120 1.2440 0.2570 hc 1 MOL -0.010200 - 14 C5 -0.8580 -0.5850 0.1460 c3 1 MOL -0.060900 - 15 H12 -0.7400 -1.5770 -0.2780 hc 1 MOL 0.050700 - 16 H13 -0.9010 -0.7230 1.2250 hc 1 MOL 0.050700 - 17 C6 -2.2070 -0.0710 -0.3530 c3 1 MOL 0.251000 - 18 H14 -2.1740 0.1060 -1.4190 hx 1 MOL 0.065200 - 19 C7 -3.3870 -0.9610 0.0080 c3 1 MOL -0.318800 - 20 H15 -3.4590 -1.1110 1.0800 hc 1 MOL 0.112000 - 21 H16 -3.2500 -1.9310 -0.4520 hc 1 MOL 0.112000 - 22 H17 -4.3260 -0.5570 -0.3550 hc 1 MOL 0.112000 - 23 N1 -2.4640 1.3140 0.2470 n4 1 MOL -0.436400 - 24 H1 -1.7390 1.9710 -0.0070 hn 1 MOL 0.332700 - 25 H2 -3.3450 1.6970 -0.0670 hn 1 MOL 0.332700 - 26 HN11 -2.4950 1.2740 1.2570 hn 1 MOL 0.332700 + 1 C1 19.5569 21.1445 21.9421 c3 1 MOL -0.100400 + 2 H3 19.7596 21.9261 22.6656 hc 1 MOL 0.034000 + 3 H4 18.4818 21.0855 21.8104 hc 1 MOL 0.034000 + 4 H5 19.8934 20.2044 22.3683 hc 1 MOL 0.034000 + 5 C2 20.2625 21.4344 20.6169 c3 1 MOL 0.023600 + 6 H6 21.3330 21.5207 20.7880 hc 1 MOL 0.013700 + 7 H7 19.9323 22.3980 20.2352 hc 1 MOL 0.013700 + 8 C3 20.0025 20.3546 19.5642 c3 1 MOL -0.007300 + 9 H8 20.3295 19.3905 19.9464 hc 1 MOL 0.022100 + 10 H9 18.9334 20.2700 19.3877 hc 1 MOL 0.022100 + 11 C4 20.7144 20.6325 18.2369 c3 1 MOL -0.004700 + 12 H10 21.7871 20.6949 18.4093 hc 1 MOL -0.010200 + 13 H11 20.3950 21.6126 17.8803 hc 1 MOL -0.010200 + 14 C5 20.4271 19.5525 17.1864 c3 1 MOL -0.060900 + 15 H12 20.6605 18.5787 17.6046 hc 1 MOL 0.050700 + 16 H13 19.3660 19.5287 16.9444 hc 1 MOL 0.050700 + 17 C6 21.2383 19.6629 15.8969 c3 1 MOL 0.251000 + 18 H14 22.2948 19.7233 16.1181 hx 1 MOL 0.065200 + 19 C7 20.9624 18.5573 14.8887 c3 1 MOL -0.318800 + 20 H15 19.9115 18.5140 14.6232 hc 1 MOL 0.112000 + 21 H16 21.2308 17.6053 15.3280 hc 1 MOL 0.112000 + 22 H17 21.5496 18.6769 13.9845 hc 1 MOL 0.112000 + 23 N1 20.9214 21.0009 15.2233 n4 1 MOL -0.436400 + 24 H1 21.1396 21.7827 15.8257 hn 1 MOL 0.332700 + 25 H2 21.4472 21.1198 14.3684 hn 1 MOL 0.332700 + 26 HN11 19.9406 21.0667 14.9863 hn 1 MOL 0.332700 @BOND 1 1 5 1 2 5 8 1 diff --git a/input_files/cd-set2/mol2/guest-s14.mol2 b/input_files/cd-set2/mol2/guest-s14.mol2 index 5cdb76c..bc5ed93 100644 --- a/input_files/cd-set2/mol2/guest-s14.mol2 +++ b/input_files/cd-set2/mol2/guest-s14.mol2 @@ -6,19 +6,19 @@ USER_CHARGES @ATOM - 1 C1 -1.5570 0.0130 -0.0290 cy 1 MOL -0.086700 - 2 H2 -2.0800 0.0270 0.9200 hc 1 MOL 0.032300 - 3 H3 -2.2890 0.0110 -0.8270 hc 1 MOL 0.032300 - 4 C2 -0.4560 -1.0710 -0.0710 cy 1 MOL -0.135100 - 5 H4 -0.5740 -1.9550 0.5450 hc 1 MOL 0.068000 - 6 H5 -0.2310 -1.3730 -1.0870 hc 1 MOL 0.068000 - 7 C3 0.5440 -0.0060 0.3860 cy 1 MOL 0.280700 - 8 H6 0.6330 0.0040 1.4710 h1 1 MOL 0.016800 - 9 C4 -0.4400 1.0800 -0.0920 cy 1 MOL -0.135100 - 10 H7 -0.2160 1.3600 -1.1160 hc 1 MOL 0.068000 - 11 H8 -0.5510 1.9760 0.5080 hc 1 MOL 0.068000 - 12 O1 1.8010 -0.0930 -0.2120 oh 1 MOL -0.694900 - 13 H1 2.3580 0.6010 0.1140 ho 1 MOL 0.417700 + 1 C1 19.7277 20.7041 19.3850 cy 1 MOL -0.086700 + 2 H2 20.1309 20.9854 20.3507 hc 1 MOL 0.032300 + 3 H3 18.6515 20.6202 19.4710 hc 1 MOL 0.032300 + 4 C2 20.4867 19.5101 18.7627 cy 1 MOL -0.135100 + 5 H4 20.9697 18.8002 19.4242 hc 1 MOL 0.068000 + 6 H5 19.8710 18.9718 18.0519 hc 1 MOL 0.068000 + 7 C3 21.3702 20.5180 18.0232 cy 1 MOL 0.280700 + 8 H6 22.2633 20.7498 18.6010 h1 1 MOL 0.016800 + 9 C4 20.2828 21.5879 18.2445 cy 1 MOL -0.135100 + 10 H7 19.6068 21.6120 17.3962 hc 1 MOL 0.068000 + 11 H8 20.5942 22.5986 18.4828 hc 1 MOL 0.068000 + 12 O1 21.7061 20.1516 16.7201 oh 1 MOL -0.694900 + 13 H1 22.2441 20.8260 16.3278 ho 1 MOL 0.417700 @BOND 1 1 4 1 2 1 9 1 diff --git a/input_files/cd-set2/mol2/guest-s15.mol2 b/input_files/cd-set2/mol2/guest-s15.mol2 index bfdcf26..b3367e5 100644 --- a/input_files/cd-set2/mol2/guest-s15.mol2 +++ b/input_files/cd-set2/mol2/guest-s15.mol2 @@ -6,28 +6,28 @@ USER_CHARGES @ATOM - 1 C1 -2.3210 0.1380 -0.4810 c3 1 MOL -0.100500 - 2 H2 -2.3300 0.4280 -1.5270 hc 1 MOL 0.022500 - 3 H3 -2.8500 -0.8020 -0.3760 hc 1 MOL 0.022500 - 4 H4 -2.8530 0.8910 0.0900 hc 1 MOL 0.022500 - 5 C2 -0.8950 -0.0010 0.0360 c3 1 MOL 0.458600 - 6 C3 -0.1070 -1.0330 -0.7780 c3 1 MOL -0.066400 - 7 H5 -0.0410 -0.6810 -1.8040 hc 1 MOL 0.003100 - 8 H6 -0.6580 -1.9680 -0.8020 hc 1 MOL 0.003100 - 9 C4 1.3100 -1.2750 -0.2240 c3 1 MOL -0.014800 - 10 H7 1.2800 -2.0370 0.5480 hc 1 MOL 0.010300 - 11 H8 1.9270 -1.6820 -1.0190 hc 1 MOL 0.010300 - 12 C5 1.9630 0.0110 0.3340 c3 1 MOL -0.006000 - 13 H9 3.0340 -0.0100 0.1610 hc 1 MOL -0.003200 - 14 H10 1.8440 0.0620 1.4150 hc 1 MOL -0.003200 - 15 C6 1.3460 1.2620 -0.2910 c3 1 MOL -0.014800 - 16 H11 1.8520 2.1540 0.0660 hc 1 MOL 0.010300 - 17 H12 1.5060 1.2320 -1.3660 hc 1 MOL 0.010300 - 18 C7 -0.1610 1.3640 0.0080 c3 1 MOL -0.066400 - 19 H13 -0.3220 1.8370 0.9730 hc 1 MOL 0.003100 - 20 H14 -0.6220 2.0120 -0.7310 hc 1 MOL 0.003100 - 21 O1 -1.0470 -0.4620 1.3690 oh 1 MOL -0.734400 - 22 H1 -0.2040 -0.5270 1.7940 ho 1 MOL 0.430000 + 1 C1 20.9202 18.6319 16.8737 c3 1 MOL -0.100500 + 2 H2 21.2427 17.7670 17.4449 hc 1 MOL 0.022500 + 3 H3 20.0680 18.3499 16.2665 hc 1 MOL 0.022500 + 4 H4 21.7257 18.9264 16.2099 hc 1 MOL 0.022500 + 5 C2 20.5504 19.7882 17.7937 c3 1 MOL 0.458600 + 6 C3 19.4386 19.3880 18.7696 c3 1 MOL -0.066400 + 7 H5 19.8103 18.5852 19.4006 hc 1 MOL 0.003100 + 8 H6 18.5989 18.9854 18.2118 hc 1 MOL 0.003100 + 9 C4 18.9672 20.5602 19.6511 c3 1 MOL -0.014800 + 10 H7 18.1934 21.1213 19.1373 hc 1 MOL 0.010300 + 11 H8 18.4981 20.1554 20.5424 hc 1 MOL 0.010300 + 12 C5 20.1206 21.5077 20.0555 c3 1 MOL -0.006000 + 13 H9 19.9438 21.9067 21.0489 hc 1 MOL -0.003200 + 14 H10 20.1533 22.3733 19.3960 hc 1 MOL -0.003200 + 15 C6 21.4704 20.7926 20.0002 c3 1 MOL -0.014800 + 16 H11 22.2634 21.4514 20.3412 hc 1 MOL 0.010300 + 17 H12 21.4521 19.9554 20.6936 hc 1 MOL 0.010300 + 18 C7 21.7890 20.2862 18.5814 c3 1 MOL -0.066400 + 19 H13 22.2487 21.0766 17.9942 hc 1 MOL 0.003100 + 20 H14 22.5233 19.4896 18.6501 hc 1 MOL 0.003100 + 21 O1 20.0739 20.7969 16.9174 oh 1 MOL -0.734400 + 22 H1 19.8682 21.5840 17.4008 ho 1 MOL 0.430000 @BOND 1 1 5 1 2 5 6 1 diff --git a/input_files/cd-set2/mol2/guest-s16.mol2 b/input_files/cd-set2/mol2/guest-s16.mol2 index 84904ec..607116c 100644 --- a/input_files/cd-set2/mol2/guest-s16.mol2 +++ b/input_files/cd-set2/mol2/guest-s16.mol2 @@ -6,28 +6,28 @@ USER_CHARGES @ATOM - 1 C1 2.8870 0.0220 0.1280 c3 1 MOL -0.245800 - 2 H2 3.3490 0.9340 0.4920 hc 1 MOL 0.052000 - 3 H3 3.3490 -0.8140 0.6470 hc 1 MOL 0.052000 - 4 H4 3.1250 -0.0740 -0.9280 hc 1 MOL 0.052000 - 5 C2 1.3750 0.0410 0.3480 c3 1 MOL 0.205600 - 6 H5 1.2010 0.1970 1.4110 hc 1 MOL -0.022700 - 7 C3 0.6930 1.1890 -0.4040 c3 1 MOL -0.081100 - 8 H6 1.1990 2.1270 -0.1980 hc 1 MOL 0.020200 - 9 H7 0.8010 1.0160 -1.4730 hc 1 MOL 0.020200 - 10 C4 -0.7990 1.3080 -0.0390 c3 1 MOL -0.131800 - 11 H8 -1.3610 1.6960 -0.8820 hc 1 MOL 0.058800 - 12 H9 -0.9360 2.0120 0.7760 hc 1 MOL 0.058800 - 13 C5 -1.4220 -0.0360 0.3510 c3 1 MOL 0.342400 - 14 H10 -1.2750 -0.2060 1.4170 h1 1 MOL -0.023700 - 15 C6 -0.7610 -1.1760 -0.4160 c3 1 MOL -0.131800 - 16 H11 -0.8830 -0.9810 -1.4780 hc 1 MOL 0.058800 - 17 H12 -1.2780 -2.1120 -0.2150 hc 1 MOL 0.058800 - 18 C7 0.7320 -1.3060 -0.0530 c3 1 MOL -0.081100 - 19 H13 1.2660 -1.7220 -0.9030 hc 1 MOL 0.020200 - 20 H14 0.8580 -2.0150 0.7610 hc 1 MOL 0.020200 - 21 O1 -2.8010 0.0530 0.0860 oh 1 MOL -0.733600 - 22 H1 -3.2340 -0.7290 0.3990 ho 1 MOL 0.431600 + 1 C1 20.1378 20.0456 20.7944 c3 1 MOL -0.245800 + 2 H2 20.2933 20.9578 21.3613 hc 1 MOL 0.052000 + 3 H3 19.1795 19.6284 21.0933 hc 1 MOL 0.052000 + 4 H4 20.9097 19.3374 21.0836 hc 1 MOL 0.052000 + 5 C2 20.1782 20.3142 19.2907 c3 1 MOL 0.205600 + 6 H5 19.4256 21.0698 19.0730 hc 1 MOL -0.022700 + 7 C3 21.5326 20.8684 18.8358 c3 1 MOL -0.081100 + 8 H6 21.8252 21.7067 19.4602 hc 1 MOL 0.020200 + 9 H7 22.2896 20.1011 18.9862 hc 1 MOL 0.020200 + 10 C4 21.5087 21.3004 17.3572 c3 1 MOL -0.131800 + 11 H8 22.4912 21.1750 16.9145 hc 1 MOL 0.058800 + 12 H9 21.2624 22.3544 17.2730 hc 1 MOL 0.058800 + 13 C5 20.5181 20.4867 16.5187 c3 1 MOL 0.342400 + 14 H10 19.5346 20.9526 16.5695 h1 1 MOL -0.023700 + 15 C6 20.4067 19.0629 17.0526 c3 1 MOL -0.131800 + 16 H11 21.3976 18.6175 17.0298 hc 1 MOL 0.058800 + 17 H12 19.7856 18.4623 16.3912 hc 1 MOL 0.058800 + 18 C7 19.8320 19.0426 18.4833 c3 1 MOL -0.081100 + 19 H13 20.2147 18.1691 19.0041 hc 1 MOL 0.020200 + 20 H14 18.7518 18.9270 18.4502 hc 1 MOL 0.020200 + 21 O1 20.9741 20.5208 15.1881 oh 1 MOL -0.733600 + 22 H1 20.3374 20.1030 14.6250 ho 1 MOL 0.431600 @BOND 1 1 5 1 2 5 7 1 diff --git a/input_files/cd-set2/mol2/guest-s17.mol2 b/input_files/cd-set2/mol2/guest-s17.mol2 index efe6d03..aae5805 100644 --- a/input_files/cd-set2/mol2/guest-s17.mol2 +++ b/input_files/cd-set2/mol2/guest-s17.mol2 @@ -6,31 +6,31 @@ USER_CHARGES @ATOM - 1 C1 1.8490 0.0140 -0.8310 c3 1 MOL 0.005800 - 2 H2 1.1080 0.0070 -1.6250 hc 1 MOL -0.001600 - 3 H3 2.8110 0.0230 -1.3370 hc 1 MOL -0.001600 - 4 C2 1.7590 -1.2960 -0.0430 c3 1 MOL 0.032600 - 5 H4 1.9450 -2.1040 -0.7480 hc 1 MOL -0.008000 - 6 H5 2.5730 -1.3380 0.6790 hc 1 MOL -0.008000 - 7 C3 0.4410 -1.6010 0.6890 c3 1 MOL -0.037000 - 8 H6 0.4070 -1.0760 1.6380 hc 1 MOL 0.006700 - 9 H7 0.4630 -2.6550 0.9520 hc 1 MOL 0.006700 - 10 C4 -0.8500 -1.3240 -0.1050 c3 1 MOL -0.054000 - 11 H8 -0.6680 -1.3620 -1.1750 hc 1 MOL 0.039000 - 12 H9 -1.5690 -2.1090 0.1000 hc 1 MOL 0.039000 - 13 C5 -1.5750 -0.0190 0.2290 c3 1 MOL 0.242000 - 14 H10 -1.7790 -0.0220 1.3010 h1 1 MOL 0.007900 - 15 C6 -0.8710 1.3010 -0.1080 c3 1 MOL -0.054000 - 16 H11 -0.6900 1.3420 -1.1780 hc 1 MOL 0.039000 - 17 H12 -1.5940 2.0890 0.0970 hc 1 MOL 0.039000 - 18 C7 0.4130 1.6070 0.6870 c3 1 MOL -0.037000 - 19 H13 0.3870 1.0800 1.6350 hc 1 MOL 0.006700 - 20 H14 0.4170 2.6610 0.9500 hc 1 MOL 0.006700 - 21 C8 1.7370 1.3230 -0.0440 c3 1 MOL 0.032600 - 22 H15 2.5490 1.3790 0.6790 hc 1 MOL -0.008000 - 23 H16 1.9090 2.1340 -0.7490 hc 1 MOL -0.008000 - 24 O1 -2.7960 -0.0920 -0.4750 oh 1 MOL -0.718900 - 25 H1 -3.3270 0.6640 -0.2690 ho 1 MOL 0.432400 + 1 C1 20.2697 20.0952 20.6822 c3 1 MOL 0.005800 + 2 H2 20.8927 19.2582 20.3807 hc 1 MOL -0.001600 + 3 H3 20.2673 20.0736 21.7690 hc 1 MOL -0.001600 + 4 C2 18.8316 19.8495 20.2167 c3 1 MOL 0.032600 + 5 H4 18.5005 18.9239 20.6838 hc 1 MOL -0.008000 + 6 H5 18.1863 20.6309 20.6148 hc 1 MOL -0.008000 + 7 C3 18.5800 19.7322 18.7038 c3 1 MOL -0.037000 + 8 H6 18.5127 20.7181 18.2556 hc 1 MOL 0.006700 + 9 H7 17.5906 19.3001 18.5813 hc 1 MOL 0.006700 + 10 C4 19.5880 18.8716 17.9182 c3 1 MOL -0.054000 + 11 H8 20.0669 18.1413 18.5637 hc 1 MOL 0.039000 + 12 H9 19.0567 18.2981 17.1672 hc 1 MOL 0.039000 + 13 C5 20.6664 19.6371 17.1493 c3 1 MOL 0.242000 + 14 H10 20.1599 20.3367 16.4824 h1 1 MOL 0.007900 + 15 C6 21.7003 20.4297 17.9584 c3 1 MOL -0.054000 + 16 H11 22.2428 19.7462 18.6048 hc 1 MOL 0.039000 + 17 H12 22.4313 20.7942 17.2384 hc 1 MOL 0.039000 + 18 C7 21.1612 21.6368 18.7501 c3 1 MOL -0.037000 + 19 H13 20.2487 21.9965 18.2864 hc 1 MOL 0.006700 + 20 H14 21.8671 22.4573 18.6578 hc 1 MOL 0.006700 + 21 C8 20.9383 21.4051 20.2550 c3 1 MOL 0.032600 + 22 H15 20.3716 22.2451 20.6530 hc 1 MOL -0.008000 + 23 H16 21.9093 21.4415 20.7451 hc 1 MOL -0.008000 + 24 O1 21.3266 18.6570 16.3777 oh 1 MOL -0.718900 + 25 H1 21.9765 19.0705 15.8277 ho 1 MOL 0.432400 @BOND 1 1 4 1 2 1 21 1 diff --git a/input_files/cd-set2/mol2/guest-s18.mol2 b/input_files/cd-set2/mol2/guest-s18.mol2 index 223267c..8cb5f06 100644 --- a/input_files/cd-set2/mol2/guest-s18.mol2 +++ b/input_files/cd-set2/mol2/guest-s18.mol2 @@ -6,25 +6,25 @@ USER_CHARGES @ATOM - 1 C1 2.4830 0.0400 -0.0000 c 1 MOL 0.846400 - 2 O1 3.4360 -0.7440 0.0000 o 1 MOL -0.835900 - 3 O2 2.4810 1.2740 -0.0000 o 1 MOL -0.835900 - 4 C2 1.0880 -0.6520 -0.0000 c3 1 MOL -0.026400 - 5 H1 1.0480 -1.3110 0.8670 hc 1 MOL -0.042500 - 6 H2 1.0480 -1.3110 -0.8670 hc 1 MOL -0.042500 - 7 C3 -0.1090 0.2940 0.0000 c3 1 MOL 0.019000 - 8 H3 -0.0430 0.9480 0.8650 hc 1 MOL -0.007800 - 9 H4 -0.0430 0.9480 -0.8650 hc 1 MOL -0.007800 - 10 C4 -1.4610 -0.4260 -0.0000 c3 1 MOL 0.010000 - 11 H5 -1.5270 -1.0800 0.8700 hc 1 MOL -0.011500 - 12 H6 -1.5270 -1.0800 -0.8700 hc 1 MOL -0.011500 - 13 C5 -2.6620 0.5230 0.0000 c3 1 MOL 0.036100 - 14 H7 -2.6040 1.1750 0.8700 hc 1 MOL -0.011900 - 15 H8 -2.6040 1.1750 -0.8700 hc 1 MOL -0.011900 - 16 C6 -4.0090 -0.2010 -0.0000 c3 1 MOL -0.069200 - 17 H9 -4.1120 -0.8360 0.8760 hc 1 MOL 0.001100 - 18 H10 -4.8410 0.5000 0.0000 hc 1 MOL 0.001100 - 19 H11 -4.1120 -0.8360 -0.8770 hc 1 MOL 0.001100 + 1 C1 19.3124 19.9654 15.6881 c 1 MOL 0.846400 + 2 O1 18.9661 19.2424 14.7499 o 1 MOL -0.835900 + 3 O2 19.4252 21.1934 15.7335 o 1 MOL -0.835900 + 4 C2 19.6521 19.1927 16.9968 c3 1 MOL -0.026400 + 5 H1 20.4301 18.4680 16.7580 hc 1 MOL -0.042500 + 6 H2 18.7774 18.6010 17.2655 hc 1 MOL -0.042500 + 7 C3 20.0836 20.0622 18.1739 c3 1 MOL 0.019000 + 8 H3 20.9484 20.6507 17.8806 hc 1 MOL -0.007800 + 9 H4 19.2995 20.7834 18.3870 hc 1 MOL -0.007800 + 10 C4 20.4083 19.2643 19.4404 c3 1 MOL 0.010000 + 11 H5 21.1972 18.5427 19.2258 hc 1 MOL -0.011500 + 12 H6 19.5387 18.6762 19.7351 hc 1 MOL -0.011500 + 13 C5 20.8412 20.1365 20.6215 c3 1 MOL 0.036100 + 14 H7 21.7130 20.7222 20.3343 hc 1 MOL -0.011900 + 15 H8 20.0545 20.8557 20.8436 hc 1 MOL -0.011900 + 16 C6 21.1642 19.3350 21.8831 c3 1 MOL -0.069200 + 17 H9 21.9711 18.6296 21.7028 hc 1 MOL 0.001100 + 18 H10 21.4680 19.9826 22.7028 hc 1 MOL 0.001100 + 19 H11 20.3003 18.7640 22.2159 hc 1 MOL 0.001100 @BOND 1 1 2 1 2 1 3 1 diff --git a/input_files/cd-set2/mol2/guest-s19.mol2 b/input_files/cd-set2/mol2/guest-s19.mol2 index 7a2d2b9..8251e7e 100644 --- a/input_files/cd-set2/mol2/guest-s19.mol2 +++ b/input_files/cd-set2/mol2/guest-s19.mol2 @@ -6,26 +6,26 @@ USER_CHARGES @ATOM - 1 C1 -2.5520 -0.3430 -0.1180 c 1 MOL 0.851700 - 2 O1 -3.5280 0.2070 -0.6240 o 1 MOL -0.815000 - 3 O2 -2.2190 -1.5320 -0.1330 o 1 MOL -0.815000 - 4 C2 -1.6200 0.5990 0.7170 c3 1 MOL -0.034100 - 5 H1 -1.7100 0.2750 1.7540 hc 1 MOL -0.018700 - 6 H2 -2.0000 1.6120 0.6590 hc 1 MOL -0.018700 - 7 C3 -0.1540 0.5880 0.3440 ca 1 MOL 0.016000 - 8 C4 0.5140 1.7710 0.0510 ca 1 MOL -0.146100 - 9 H3 -0.0280 2.7020 0.0650 ha 1 MOL 0.118000 - 10 C5 1.8650 1.7710 -0.2660 ca 1 MOL -0.250200 - 11 H4 2.3610 2.7000 -0.4960 ha 1 MOL 0.135800 - 12 C6 2.5740 0.5860 -0.2960 ca 1 MOL -0.165300 - 13 H5 3.6230 0.5890 -0.5460 ha 1 MOL 0.106300 - 14 C7 1.9290 -0.6150 -0.0100 ca 1 MOL 0.071600 - 15 C8 0.5790 -0.6000 0.3030 ca 1 MOL -0.135500 - 16 H6 0.0500 -1.5160 0.4850 ha 1 MOL 0.144500 - 17 C9 2.6950 -1.9200 -0.0240 c3 1 MOL -0.239400 - 18 H7 2.0410 -2.7530 -0.2590 hc 1 MOL 0.064700 - 19 H8 3.4950 -1.9040 -0.7580 hc 1 MOL 0.064700 - 20 H9 3.1480 -2.1240 0.9450 hc 1 MOL 0.064700 + 1 C1 21.6706 18.0629 15.3377 c 1 MOL 0.851700 + 2 O1 22.5856 18.0476 14.5170 o 1 MOL -0.815000 + 3 O2 21.2284 17.1524 16.0452 o 1 MOL -0.815000 + 4 C2 20.9177 19.4304 15.4648 c3 1 MOL -0.034100 + 5 H1 19.9080 19.2578 15.0918 hc 1 MOL -0.018700 + 6 H2 21.3873 20.1534 14.8086 hc 1 MOL -0.018700 + 7 C3 20.8141 20.0075 16.8593 ca 1 MOL 0.016000 + 8 C4 21.2343 21.3055 17.1247 ca 1 MOL -0.146100 + 9 H3 21.6626 21.8954 16.3314 ha 1 MOL 0.118000 + 10 C5 21.1177 21.8503 18.3956 ca 1 MOL -0.250200 + 11 H4 21.4561 22.8570 18.5797 ha 1 MOL 0.135800 + 12 C6 20.5779 21.1059 19.4263 ca 1 MOL -0.165300 + 13 H5 20.4917 21.5310 20.4136 ha 1 MOL 0.106300 + 14 C7 20.1517 19.8011 19.1896 ca 1 MOL 0.071600 + 15 C8 20.2762 19.2694 17.9158 ca 1 MOL -0.135500 + 16 H6 19.9950 18.2526 17.7182 ha 1 MOL 0.144500 + 17 C9 19.5445 18.9777 20.3046 c3 1 MOL -0.239400 + 18 H7 19.7033 17.9177 20.1370 hc 1 MOL 0.064700 + 19 H8 19.9752 19.2333 21.2680 hc 1 MOL 0.064700 + 20 H9 18.4700 19.1393 20.3765 hc 1 MOL 0.064700 @BOND 1 1 2 1 2 1 3 1 diff --git a/input_files/cd-set2/mol2/guest-s20.mol2 b/input_files/cd-set2/mol2/guest-s20.mol2 index b11d9c0..fb207eb 100644 --- a/input_files/cd-set2/mol2/guest-s20.mol2 +++ b/input_files/cd-set2/mol2/guest-s20.mol2 @@ -6,27 +6,27 @@ USER_CHARGES @ATOM - 1 C1 -2.2460 -2.3710 -0.0310 c3 1 MOL -0.012500 - 2 H2 -3.1170 -2.9960 0.1210 h1 1 MOL 0.068600 - 3 H3 -1.8420 -2.5590 -1.0200 h1 1 MOL 0.068600 - 4 H4 -1.4910 -2.6180 0.7060 h1 1 MOL 0.068600 - 5 O1 -2.6850 -1.0510 0.1030 os 1 MOL -0.355900 - 6 C2 -1.7680 -0.0480 0.0280 ca 1 MOL 0.214700 - 7 C3 -2.2570 1.2340 0.2650 ca 1 MOL -0.209800 - 8 H5 -3.3010 1.3650 0.4880 ha 1 MOL 0.111700 - 9 C4 -1.3820 2.2980 0.2190 ca 1 MOL -0.190400 - 10 H6 -1.7480 3.2940 0.4090 ha 1 MOL 0.135700 - 11 C5 -0.0360 2.1020 -0.0640 ca 1 MOL -0.220900 - 12 H7 0.6330 2.9440 -0.0900 ha 1 MOL 0.127300 - 13 C6 0.4550 0.8260 -0.3110 ca 1 MOL 0.012600 - 14 C7 -0.4330 -0.2520 -0.2630 ca 1 MOL -0.106900 - 15 H8 -0.0200 -1.2280 -0.4150 ha 1 MOL 0.116200 - 16 C8 1.9140 0.6130 -0.6580 c3 1 MOL 0.006500 - 17 H9 2.4580 1.5380 -0.5100 hc 1 MOL -0.024700 - 18 H10 1.9730 0.3630 -1.7170 hc 1 MOL -0.024700 - 19 C9 2.6520 -0.5380 0.1050 c 1 MOL 0.834700 - 20 O2 3.6820 -0.2020 0.6820 o 1 MOL -0.809700 - 21 O3 2.1360 -1.6570 -0.0000 o 1 MOL -0.809700 + 1 C1 17.5389 20.7272 20.9935 c3 1 MOL -0.012500 + 2 H2 16.8218 20.7383 21.8047 h1 1 MOL 0.068600 + 3 H3 17.4430 21.6441 20.4219 h1 1 MOL 0.068600 + 4 H4 17.3331 19.8871 20.3408 h1 1 MOL 0.068600 + 5 O1 18.7991 20.6214 21.5885 os 1 MOL -0.355900 + 6 C2 19.8926 20.5143 20.7851 ca 1 MOL 0.214700 + 7 C3 21.1047 20.3162 21.4411 ca 1 MOL -0.209800 + 8 H5 21.1175 20.2597 22.5151 ha 1 MOL 0.111700 + 9 C4 22.2530 20.1852 20.6902 ca 1 MOL -0.190400 + 10 H6 23.1959 20.0232 21.1871 ha 1 MOL 0.135700 + 11 C5 22.2093 20.2545 19.3032 ca 1 MOL -0.220900 + 12 H7 23.1152 20.1443 18.7336 ha 1 MOL 0.127300 + 13 C6 21.0039 20.4619 18.6444 ca 1 MOL 0.012600 + 14 C7 19.8402 20.5935 19.4069 ca 1 MOL -0.106900 + 15 H8 18.9201 20.7097 18.8719 ha 1 MOL 0.116200 + 16 C8 20.9579 20.5767 17.1347 c3 1 MOL 0.006500 + 17 H9 21.9248 20.3123 16.7240 hc 1 MOL -0.024700 + 18 H10 20.7688 21.6202 16.8841 hc 1 MOL -0.024700 + 19 C9 19.8510 19.7440 16.4048 c 1 MOL 0.834700 + 20 O2 20.2604 18.9979 15.5202 o 1 MOL -0.809700 + 21 O3 18.6920 19.9681 16.7737 o 1 MOL -0.809700 @BOND 1 1 5 1 2 5 6 1 diff --git a/input_files/cd-set2/mol2/guest-s21.mol2 b/input_files/cd-set2/mol2/guest-s21.mol2 index 84961f1..fe967b6 100644 --- a/input_files/cd-set2/mol2/guest-s21.mol2 +++ b/input_files/cd-set2/mol2/guest-s21.mol2 @@ -6,29 +6,29 @@ USER_CHARGES @ATOM - 1 C1 -0.8630 0.3960 1.8720 c3 1 MOL -0.322200 - 2 H1 -0.2420 1.1000 2.4220 hc 1 MOL 0.070700 - 3 H2 -1.9020 0.6570 2.0190 hc 1 MOL 0.070700 - 4 H3 -0.6900 -0.5940 2.2920 hc 1 MOL 0.070700 - 5 C2 -0.5520 0.4300 0.3690 c3 1 MOL 0.072100 - 6 H4 -0.7900 1.4280 0.0210 hc 1 MOL 0.027600 - 7 C3 -1.4630 -0.5260 -0.4120 c3 1 MOL 0.030800 - 8 H5 -1.1300 -0.5780 -1.4480 hc 1 MOL -0.049000 - 9 H6 -1.3930 -1.5400 -0.0240 hc 1 MOL -0.049000 - 10 C4 -2.9690 -0.1190 -0.4440 c 1 MOL 0.814900 - 11 O1 -3.2210 1.0580 -0.1630 o 1 MOL -0.811600 - 12 O2 -3.7320 -1.0250 -0.7790 o 1 MOL -0.811600 - 13 C5 0.9270 0.1810 0.1060 ca 1 MOL 0.099700 - 14 C6 1.7320 1.1790 -0.4350 ca 1 MOL -0.149700 - 15 H7 1.2920 2.1310 -0.6740 ha 1 MOL 0.113900 - 16 C7 3.0830 0.9720 -0.6750 ca 1 MOL -0.180800 - 17 H8 3.6770 1.7660 -1.0970 ha 1 MOL 0.123300 - 18 C8 3.6660 -0.2460 -0.3770 ca 1 MOL -0.134600 - 19 H9 4.7140 -0.4110 -0.5620 ha 1 MOL 0.107400 - 20 C9 2.8790 -1.2540 0.1620 ca 1 MOL -0.180800 - 21 H10 3.3170 -2.2100 0.3960 ha 1 MOL 0.123300 - 22 C10 1.5330 -1.0420 0.3980 ca 1 MOL -0.149700 - 23 H11 0.9390 -1.8390 0.8100 ha 1 MOL 0.113900 + 1 C1 20.0930 21.3290 16.2205 c3 1 MOL -0.322200 + 2 H1 20.9050 22.0405 16.3557 hc 1 MOL 0.070700 + 3 H2 20.0594 21.0298 15.1819 hc 1 MOL 0.070700 + 4 H3 19.1629 21.8399 16.4659 hc 1 MOL 0.070700 + 5 C2 20.2927 20.0791 17.0894 c3 1 MOL 0.072100 + 6 H4 21.2093 19.6074 16.7559 hc 1 MOL 0.027600 + 7 C3 19.1741 19.0545 16.8602 c3 1 MOL 0.030800 + 8 H5 19.2707 18.2452 17.5830 hc 1 MOL -0.049000 + 9 H6 18.1952 19.4961 17.0346 hc 1 MOL -0.049000 + 10 C4 19.1667 18.3953 15.4459 c 1 MOL 0.814900 + 11 O1 20.2165 18.4821 14.7992 o 1 MOL -0.811600 + 12 O2 18.1105 17.8348 15.1534 o 1 MOL -0.811600 + 13 C5 20.4615 20.4488 18.5568 ca 1 MOL 0.099700 + 14 C6 21.6665 20.2206 19.2147 ca 1 MOL -0.149700 + 15 H7 22.4789 19.7698 18.6726 ha 1 MOL 0.113900 + 16 C7 21.8403 20.5573 20.5496 ca 1 MOL -0.180800 + 17 H8 22.7862 20.3647 21.0289 ha 1 MOL 0.123300 + 18 C8 20.8068 21.1351 21.2638 ca 1 MOL -0.134600 + 19 H9 20.9373 21.3976 22.3001 ha 1 MOL 0.107400 + 20 C9 19.5971 21.3693 20.6252 ca 1 MOL -0.180800 + 21 H10 18.7806 21.8150 21.1686 ha 1 MOL 0.123300 + 22 C10 19.4296 21.0306 19.2949 ca 1 MOL -0.149700 + 23 H11 18.4815 21.2142 18.8205 ha 1 MOL 0.113900 @BOND 1 1 5 1 2 5 7 1 diff --git a/input_files/cd-set2/pdb/guest-1.pdb b/input_files/cd-set2/pdb/guest-1.pdb index 561a66a..095f818 100644 --- a/input_files/cd-set2/pdb/guest-1.pdb +++ b/input_files/cd-set2/pdb/guest-1.pdb @@ -1,26 +1,26 @@ -ATOM 1 N1 MOL 1 -3.716 -0.340 -0.000 1.00 0.00 N -ATOM 2 H1 MOL 1 -3.747 -0.939 -0.814 1.00 0.00 H -ATOM 3 H2 MOL 1 -4.561 0.215 0.000 1.00 0.00 H -ATOM 4 HN11 MOL 1 -3.747 -0.939 0.814 1.00 0.00 H -ATOM 5 C1 MOL 1 -2.466 0.525 0.000 1.00 0.00 C -ATOM 6 H3 MOL 1 -2.535 1.148 0.880 1.00 0.00 H -ATOM 7 H4 MOL 1 -2.535 1.148 -0.880 1.00 0.00 H -ATOM 8 C2 MOL 1 -1.219 -0.347 -0.000 1.00 0.00 C -ATOM 9 H5 MOL 1 -1.225 -0.991 0.876 1.00 0.00 H -ATOM 10 H6 MOL 1 -1.225 -0.991 -0.876 1.00 0.00 H -ATOM 11 C3 MOL 1 0.056 0.507 -0.000 1.00 0.00 C -ATOM 12 H7 MOL 1 0.054 1.155 0.873 1.00 0.00 H -ATOM 13 H8 MOL 1 0.054 1.155 -0.873 1.00 0.00 H -ATOM 14 C4 MOL 1 1.326 -0.347 0.000 1.00 0.00 C -ATOM 15 H9 MOL 1 1.323 -0.998 0.872 1.00 0.00 H -ATOM 16 H10 MOL 1 1.323 -0.998 -0.872 1.00 0.00 H -ATOM 17 C5 MOL 1 2.604 0.495 -0.000 1.00 0.00 C -ATOM 18 H11 MOL 1 2.606 1.146 0.871 1.00 0.00 H -ATOM 19 H12 MOL 1 2.606 1.146 -0.871 1.00 0.00 H -ATOM 20 C6 MOL 1 3.871 -0.359 0.000 1.00 0.00 C -ATOM 21 H13 MOL 1 3.916 -0.996 0.878 1.00 0.00 H -ATOM 22 H14 MOL 1 4.758 0.265 0.000 1.00 0.00 H -ATOM 23 H15 MOL 1 3.916 -0.996 -0.878 1.00 0.00 H +ATOM 1 N1 MOL 1 18.271 19.888 14.545 1.00 0.00 N +ATOM 2 H1 MOL 1 18.864 19.094 14.343 1.00 0.00 H +ATOM 3 H2 MOL 1 18.142 20.397 13.681 1.00 0.00 H +ATOM 4 HN11 MOL 1 17.368 19.525 14.820 1.00 0.00 H +ATOM 5 C1 MOL 1 18.870 20.761 15.636 1.00 0.00 C +ATOM 6 H3 MOL 1 18.191 21.592 15.759 1.00 0.00 H +ATOM 7 H4 MOL 1 19.808 21.126 15.243 1.00 0.00 H +ATOM 8 C2 MOL 1 19.048 19.959 16.917 1.00 0.00 C +ATOM 9 H5 MOL 1 18.085 19.570 17.239 1.00 0.00 H +ATOM 10 H6 MOL 1 19.695 19.106 16.726 1.00 0.00 H +ATOM 11 C3 MOL 1 19.652 20.821 18.033 1.00 0.00 C +ATOM 12 H7 MOL 1 19.007 21.677 18.215 1.00 0.00 H +ATOM 13 H8 MOL 1 20.611 21.215 17.703 1.00 0.00 H +ATOM 14 C4 MOL 1 19.842 20.038 19.333 1.00 0.00 C +ATOM 15 H9 MOL 1 18.882 19.641 19.659 1.00 0.00 H +ATOM 16 H10 MOL 1 20.484 19.179 19.147 1.00 0.00 H +ATOM 17 C5 MOL 1 20.444 20.889 20.454 1.00 0.00 C +ATOM 18 H11 MOL 1 19.802 21.747 20.639 1.00 0.00 H +ATOM 19 H12 MOL 1 21.403 21.286 20.128 1.00 0.00 H +ATOM 20 C6 MOL 1 20.632 20.105 21.752 1.00 0.00 C +ATOM 21 H13 MOL 1 19.686 19.725 22.122 1.00 0.00 H +ATOM 22 H14 MOL 1 21.060 20.734 22.525 1.00 0.00 H +ATOM 23 H15 MOL 1 21.299 19.260 21.608 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-10.pdb b/input_files/cd-set2/pdb/guest-10.pdb index 8da2394..41b0374 100644 --- a/input_files/cd-set2/pdb/guest-10.pdb +++ b/input_files/cd-set2/pdb/guest-10.pdb @@ -1,23 +1,23 @@ -ATOM 1 C1 MOL 1 -2.766 -0.169 -0.180 1.00 0.00 C -ATOM 2 O1 MOL 1 -3.637 0.511 -0.718 1.00 0.00 O -ATOM 3 O2 MOL 1 -2.610 -1.395 -0.177 1.00 0.00 O -ATOM 4 C2 MOL 1 -1.733 0.636 0.677 1.00 0.00 C -ATOM 5 H1 MOL 1 -1.926 0.368 1.716 1.00 0.00 H -ATOM 6 H2 MOL 1 -1.938 1.695 0.573 1.00 0.00 H -ATOM 7 C3 MOL 1 -0.272 0.372 0.384 1.00 0.00 C -ATOM 8 C4 MOL 1 0.264 -0.920 0.411 1.00 0.00 C -ATOM 9 H3 MOL 1 -0.404 -1.740 0.587 1.00 0.00 H -ATOM 10 C5 MOL 1 1.606 -1.138 0.173 1.00 0.00 C -ATOM 11 H4 MOL 1 1.986 -2.147 0.197 1.00 0.00 H -ATOM 12 C6 MOL 1 2.480 -0.086 -0.106 1.00 0.00 C -ATOM 13 C7 MOL 1 1.952 1.191 -0.140 1.00 0.00 C -ATOM 14 H5 MOL 1 2.593 2.030 -0.358 1.00 0.00 H -ATOM 15 C8 MOL 1 0.599 1.413 0.102 1.00 0.00 C -ATOM 16 H6 MOL 1 0.221 2.421 0.066 1.00 0.00 H -ATOM 17 C9 MOL 1 3.946 -0.348 -0.369 1.00 0.00 C -ATOM 18 H7 MOL 1 4.486 0.578 -0.542 1.00 0.00 H -ATOM 19 H8 MOL 1 4.419 -0.853 0.470 1.00 0.00 H -ATOM 20 H9 MOL 1 4.088 -0.978 -1.244 1.00 0.00 H +ATOM 1 C1 MOL 1 19.913 21.100 14.762 1.00 0.00 C +ATOM 2 O1 MOL 1 20.740 21.380 13.898 1.00 0.00 O +ATOM 3 O2 MOL 1 19.084 20.184 14.795 1.00 0.00 O +ATOM 4 C2 MOL 1 19.865 22.085 15.977 1.00 0.00 C +ATOM 5 H1 MOL 1 18.914 22.614 15.902 1.00 0.00 H +ATOM 6 H2 MOL 1 20.653 22.821 15.865 1.00 0.00 H +ATOM 7 C3 MOL 1 19.950 21.457 17.351 1.00 0.00 C +ATOM 8 C4 MOL 1 19.071 20.446 17.755 1.00 0.00 C +ATOM 9 H3 MOL 1 18.363 20.077 17.039 1.00 0.00 H +ATOM 10 C5 MOL 1 19.143 19.907 19.024 1.00 0.00 C +ATOM 11 H4 MOL 1 18.453 19.126 19.302 1.00 0.00 H +ATOM 12 C6 MOL 1 20.090 20.343 19.951 1.00 0.00 C +ATOM 13 C7 MOL 1 20.964 21.337 19.553 1.00 0.00 C +ATOM 14 H5 MOL 1 21.715 21.697 20.238 1.00 0.00 H +ATOM 15 C8 MOL 1 20.892 21.883 18.274 1.00 0.00 C +ATOM 16 H6 MOL 1 21.590 22.655 17.996 1.00 0.00 H +ATOM 17 C9 MOL 1 20.154 19.735 21.335 1.00 0.00 C +ATOM 18 H7 MOL 1 20.928 20.205 21.935 1.00 0.00 H +ATOM 19 H8 MOL 1 19.212 19.848 21.865 1.00 0.00 H +ATOM 20 H9 MOL 1 20.374 18.671 21.293 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-11.pdb b/input_files/cd-set2/pdb/guest-11.pdb index 641c8ff..4436ae9 100644 --- a/input_files/cd-set2/pdb/guest-11.pdb +++ b/input_files/cd-set2/pdb/guest-11.pdb @@ -1,24 +1,24 @@ -ATOM 1 C1 MOL 1 -3.135 -0.352 0.180 1.00 0.00 C -ATOM 2 O1 MOL 1 -2.854 -1.551 0.071 1.00 0.00 O -ATOM 3 O2 MOL 1 -4.068 0.184 0.774 1.00 0.00 O -ATOM 4 C2 MOL 1 -2.199 0.627 -0.603 1.00 0.00 C -ATOM 5 H1 MOL 1 -2.502 1.646 -0.390 1.00 0.00 H -ATOM 6 H2 MOL 1 -2.393 0.449 -1.662 1.00 0.00 H -ATOM 7 C3 MOL 1 -0.711 0.482 -0.359 1.00 0.00 C -ATOM 8 C4 MOL 1 -0.061 -0.745 -0.444 1.00 0.00 C -ATOM 9 H3 MOL 1 -0.655 -1.617 -0.633 1.00 0.00 H -ATOM 10 C5 MOL 1 1.309 -0.861 -0.249 1.00 0.00 C -ATOM 11 H4 MOL 1 1.760 -1.833 -0.322 1.00 0.00 H -ATOM 12 C6 MOL 1 2.068 0.262 0.041 1.00 0.00 C -ATOM 13 O3 MOL 1 3.419 0.252 0.246 1.00 0.00 O -ATOM 14 C7 MOL 1 4.093 -0.964 0.228 1.00 0.00 C -ATOM 15 H5 MOL 1 5.132 -0.744 0.439 1.00 0.00 H -ATOM 16 H6 MOL 1 4.028 -1.449 -0.742 1.00 0.00 H -ATOM 17 H7 MOL 1 3.716 -1.646 0.985 1.00 0.00 H -ATOM 18 C8 MOL 1 1.443 1.494 0.137 1.00 0.00 C -ATOM 19 H8 MOL 1 2.035 2.361 0.369 1.00 0.00 H -ATOM 20 C9 MOL 1 0.076 1.591 -0.062 1.00 0.00 C -ATOM 21 H9 MOL 1 -0.390 2.558 0.021 1.00 0.00 H +ATOM 1 C1 MOL 1 19.031 18.278 15.291 1.00 0.00 C +ATOM 2 O1 MOL 1 19.884 17.421 15.549 1.00 0.00 O +ATOM 3 O2 MOL 1 18.047 18.209 14.559 1.00 0.00 O +ATOM 4 C2 MOL 1 19.271 19.677 15.948 1.00 0.00 C +ATOM 5 H1 MOL 1 18.438 20.327 15.702 1.00 0.00 H +ATOM 6 H2 MOL 1 20.156 20.092 15.462 1.00 0.00 H +ATOM 7 C3 MOL 1 19.497 19.693 17.446 1.00 0.00 C +ATOM 8 C4 MOL 1 20.430 18.867 18.064 1.00 0.00 C +ATOM 9 H3 MOL 1 20.958 18.161 17.456 1.00 0.00 H +ATOM 10 C5 MOL 1 20.651 18.913 19.434 1.00 0.00 C +ATOM 11 H4 MOL 1 21.380 18.250 19.862 1.00 0.00 H +ATOM 12 C6 MOL 1 19.933 19.796 20.226 1.00 0.00 C +ATOM 13 O3 MOL 1 20.079 19.918 21.579 1.00 0.00 O +ATOM 14 C7 MOL 1 20.959 19.067 22.240 1.00 0.00 C +ATOM 15 H5 MOL 1 20.896 19.316 23.292 1.00 0.00 H +ATOM 16 H6 MOL 1 21.984 19.207 21.908 1.00 0.00 H +ATOM 17 H7 MOL 1 20.688 18.024 22.107 1.00 0.00 H +ATOM 18 C8 MOL 1 18.994 20.624 19.634 1.00 0.00 C +ATOM 19 H8 MOL 1 18.435 21.302 20.253 1.00 0.00 H +ATOM 20 C9 MOL 1 18.788 20.566 18.266 1.00 0.00 C +ATOM 21 H9 MOL 1 18.051 21.217 17.827 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-12.pdb b/input_files/cd-set2/pdb/guest-12.pdb index 4688885..97b69f1 100644 --- a/input_files/cd-set2/pdb/guest-12.pdb +++ b/input_files/cd-set2/pdb/guest-12.pdb @@ -1,26 +1,26 @@ -ATOM 1 C1 MOL 1 3.143 0.407 -0.059 1.00 0.00 C -ATOM 2 O1 MOL 1 2.358 1.364 -0.106 1.00 0.00 O -ATOM 3 O2 MOL 1 4.333 0.361 -0.369 1.00 0.00 O -ATOM 4 C2 MOL 1 2.565 -0.937 0.479 1.00 0.00 C -ATOM 5 H1 MOL 1 3.111 -1.178 1.390 1.00 0.00 H -ATOM 6 H2 MOL 1 2.820 -1.723 -0.231 1.00 0.00 H -ATOM 7 C3 MOL 1 1.065 -0.919 0.761 1.00 0.00 C -ATOM 8 H3 MOL 1 0.761 -1.801 1.329 1.00 0.00 H -ATOM 9 H4 MOL 1 0.849 -0.054 1.375 1.00 0.00 H -ATOM 10 C4 MOL 1 0.226 -0.840 -0.526 1.00 0.00 C -ATOM 11 H5 MOL 1 0.200 -1.815 -1.009 1.00 0.00 H -ATOM 12 H6 MOL 1 0.721 -0.153 -1.199 1.00 0.00 H -ATOM 13 C5 MOL 1 -1.185 -0.350 -0.290 1.00 0.00 C -ATOM 14 C6 MOL 1 -2.285 -1.197 -0.314 1.00 0.00 C -ATOM 15 H7 MOL 1 -2.141 -2.245 -0.519 1.00 0.00 H -ATOM 16 C7 MOL 1 -3.567 -0.716 -0.081 1.00 0.00 C -ATOM 17 H8 MOL 1 -4.405 -1.393 -0.105 1.00 0.00 H -ATOM 18 C8 MOL 1 -3.769 0.626 0.181 1.00 0.00 C -ATOM 19 H9 MOL 1 -4.761 1.003 0.360 1.00 0.00 H -ATOM 20 C9 MOL 1 -2.676 1.485 0.207 1.00 0.00 C -ATOM 21 H10 MOL 1 -2.822 2.533 0.408 1.00 0.00 H -ATOM 22 C10 MOL 1 -1.401 1.003 -0.024 1.00 0.00 C -ATOM 23 H11 MOL 1 -0.550 1.661 -0.002 1.00 0.00 H +ATOM 1 C1 MOL 1 22.322 22.246 14.927 1.00 0.00 C +ATOM 2 O1 MOL 1 21.635 22.880 15.739 1.00 0.00 O +ATOM 3 O2 MOL 1 22.654 22.553 13.782 1.00 0.00 O +ATOM 4 C2 MOL 1 22.866 20.867 15.408 1.00 0.00 C +ATOM 5 H1 MOL 1 23.952 20.934 15.410 1.00 0.00 H +ATOM 6 H2 MOL 1 22.621 20.124 14.649 1.00 0.00 H +ATOM 7 C3 MOL 1 22.369 20.429 16.783 1.00 0.00 C +ATOM 8 H3 MOL 1 22.940 19.576 17.154 1.00 0.00 H +ATOM 9 H4 MOL 1 22.530 21.247 17.474 1.00 0.00 H +ATOM 10 C4 MOL 1 20.874 20.066 16.780 1.00 0.00 C +ATOM 11 H5 MOL 1 20.734 19.084 16.333 1.00 0.00 H +ATOM 12 H6 MOL 1 20.362 20.786 16.155 1.00 0.00 H +ATOM 13 C5 MOL 1 20.249 20.094 18.156 1.00 0.00 C +ATOM 14 C6 MOL 1 19.935 18.939 18.859 1.00 0.00 C +ATOM 15 H7 MOL 1 20.129 17.978 18.411 1.00 0.00 H +ATOM 16 C7 MOL 1 19.373 19.000 20.128 1.00 0.00 C +ATOM 17 H8 MOL 1 19.137 18.089 20.653 1.00 0.00 H +ATOM 18 C8 MOL 1 19.116 20.224 20.716 1.00 0.00 C +ATOM 19 H9 MOL 1 18.678 20.276 21.698 1.00 0.00 H +ATOM 20 C9 MOL 1 19.425 21.389 20.022 1.00 0.00 C +ATOM 21 H10 MOL 1 19.227 22.348 20.470 1.00 0.00 H +ATOM 22 C10 MOL 1 19.985 21.325 18.760 1.00 0.00 C +ATOM 23 H11 MOL 1 20.231 22.222 18.219 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-2.pdb b/input_files/cd-set2/pdb/guest-2.pdb index 370c2a3..6a3c714 100644 --- a/input_files/cd-set2/pdb/guest-2.pdb +++ b/input_files/cd-set2/pdb/guest-2.pdb @@ -1,32 +1,32 @@ -ATOM 1 C1 MOL 1 5.155 -0.374 0.000 1.00 0.00 C -ATOM 2 H3 MOL 1 5.200 -1.013 -0.877 1.00 0.00 H -ATOM 3 H4 MOL 1 6.043 0.249 0.000 1.00 0.00 H -ATOM 4 H5 MOL 1 5.200 -1.013 0.877 1.00 0.00 H -ATOM 5 C2 MOL 1 3.886 0.477 -0.000 1.00 0.00 C -ATOM 6 H6 MOL 1 3.888 1.129 -0.871 1.00 0.00 H -ATOM 7 H7 MOL 1 3.888 1.129 0.871 1.00 0.00 H -ATOM 8 C3 MOL 1 2.607 -0.363 0.000 1.00 0.00 C -ATOM 9 H8 MOL 1 2.606 -1.016 -0.871 1.00 0.00 H -ATOM 10 H9 MOL 1 2.606 -1.016 0.871 1.00 0.00 H -ATOM 11 C4 MOL 1 1.333 0.484 -0.000 1.00 0.00 C -ATOM 12 H10 MOL 1 1.333 1.135 -0.871 1.00 0.00 H -ATOM 13 H11 MOL 1 1.333 1.135 0.871 1.00 0.00 H -ATOM 14 C5 MOL 1 0.057 -0.360 -0.000 1.00 0.00 C -ATOM 15 H12 MOL 1 0.053 -1.011 -0.872 1.00 0.00 H -ATOM 16 H13 MOL 1 0.053 -1.011 0.872 1.00 0.00 H -ATOM 17 C6 MOL 1 -1.215 0.492 0.000 1.00 0.00 C -ATOM 18 H14 MOL 1 -1.217 1.141 -0.873 1.00 0.00 H -ATOM 19 H15 MOL 1 -1.217 1.141 0.873 1.00 0.00 H -ATOM 20 C7 MOL 1 -2.488 -0.363 -0.000 1.00 0.00 C -ATOM 21 H16 MOL 1 -2.494 -1.007 -0.876 1.00 0.00 H -ATOM 22 H17 MOL 1 -2.494 -1.007 0.876 1.00 0.00 H -ATOM 23 C8 MOL 1 -3.736 0.508 0.000 1.00 0.00 C -ATOM 24 H18 MOL 1 -3.806 1.131 -0.880 1.00 0.00 H -ATOM 25 H19 MOL 1 -3.806 1.131 0.880 1.00 0.00 H -ATOM 26 N1 MOL 1 -4.985 -0.358 0.000 1.00 0.00 N -ATOM 27 H1 MOL 1 -5.015 -0.958 -0.814 1.00 0.00 H -ATOM 28 H2 MOL 1 -5.832 0.195 0.000 1.00 0.00 H -ATOM 29 HN11 MOL 1 -5.015 -0.958 0.814 1.00 0.00 H +ATOM 1 C1 MOL 1 19.934 20.814 22.608 1.00 0.00 C +ATOM 2 H3 MOL 1 20.977 20.569 22.783 1.00 0.00 H +ATOM 3 H4 MOL 1 19.653 21.586 23.318 1.00 0.00 H +ATOM 4 H5 MOL 1 19.345 19.930 22.832 1.00 0.00 H +ATOM 5 C2 MOL 1 19.708 21.281 21.171 1.00 0.00 C +ATOM 6 H6 MOL 1 20.284 22.186 20.990 1.00 0.00 H +ATOM 7 H7 MOL 1 18.663 21.551 21.038 1.00 0.00 H +ATOM 8 C3 MOL 1 20.092 20.221 20.135 1.00 0.00 C +ATOM 9 H8 MOL 1 21.138 19.951 20.269 1.00 0.00 H +ATOM 10 H9 MOL 1 19.516 19.316 20.318 1.00 0.00 H +ATOM 11 C4 MOL 1 19.868 20.683 18.694 1.00 0.00 C +ATOM 12 H10 MOL 1 20.444 21.586 18.511 1.00 0.00 H +ATOM 13 H11 MOL 1 18.823 20.951 18.560 1.00 0.00 H +ATOM 14 C5 MOL 1 20.253 19.621 17.662 1.00 0.00 C +ATOM 15 H12 MOL 1 21.299 19.351 17.793 1.00 0.00 H +ATOM 16 H13 MOL 1 19.676 18.715 17.841 1.00 0.00 H +ATOM 17 C6 MOL 1 20.027 20.087 16.222 1.00 0.00 C +ATOM 18 H14 MOL 1 20.606 20.989 16.037 1.00 0.00 H +ATOM 19 H15 MOL 1 18.981 20.353 16.086 1.00 0.00 H +ATOM 20 C7 MOL 1 20.416 19.016 15.196 1.00 0.00 C +ATOM 21 H16 MOL 1 21.463 18.753 15.322 1.00 0.00 H +ATOM 22 H17 MOL 1 19.833 18.115 15.371 1.00 0.00 H +ATOM 23 C8 MOL 1 20.182 19.505 13.774 1.00 0.00 C +ATOM 24 H18 MOL 1 20.781 20.370 13.529 1.00 0.00 H +ATOM 25 H19 MOL 1 19.143 19.728 13.579 1.00 0.00 H +ATOM 26 N1 MOL 1 20.573 18.429 12.774 1.00 0.00 N +ATOM 27 H1 MOL 1 21.548 18.178 12.868 1.00 0.00 H +ATOM 28 H2 MOL 1 20.428 18.727 11.818 1.00 0.00 H +ATOM 29 HN11 MOL 1 20.033 17.585 12.913 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-3.pdb b/input_files/cd-set2/pdb/guest-3.pdb index 85d0eb7..7b8ea8d 100644 --- a/input_files/cd-set2/pdb/guest-3.pdb +++ b/input_files/cd-set2/pdb/guest-3.pdb @@ -1,19 +1,19 @@ -ATOM 1 C1 MOL 1 1.468 0.794 0.059 1.00 0.00 C -ATOM 2 H2 MOL 1 2.140 1.244 -0.662 1.00 0.00 H -ATOM 3 H3 MOL 1 1.784 1.140 1.038 1.00 0.00 H -ATOM 4 C2 MOL 1 1.494 -0.760 0.005 1.00 0.00 C -ATOM 5 H4 MOL 1 2.089 -1.124 -0.824 1.00 0.00 H -ATOM 6 H5 MOL 1 1.940 -1.164 0.907 1.00 0.00 H -ATOM 7 C3 MOL 1 0.022 -1.202 -0.129 1.00 0.00 C -ATOM 8 H6 MOL 1 -0.206 -2.107 0.422 1.00 0.00 H -ATOM 9 H7 MOL 1 -0.237 -1.380 -1.168 1.00 0.00 H -ATOM 10 C4 MOL 1 -0.788 -0.003 0.350 1.00 0.00 C -ATOM 11 H8 MOL 1 -0.781 0.027 1.440 1.00 0.00 H -ATOM 12 C5 MOL 1 0.004 1.186 -0.193 1.00 0.00 C -ATOM 13 H9 MOL 1 -0.199 1.266 -1.258 1.00 0.00 H -ATOM 14 H10 MOL 1 -0.268 2.132 0.267 1.00 0.00 H -ATOM 15 O1 MOL 1 -2.107 -0.094 -0.116 1.00 0.00 O -ATOM 16 H1 MOL 1 -2.611 0.636 0.215 1.00 0.00 H +ATOM 1 C1 MOL 1 19.928 20.302 19.707 1.00 0.00 C +ATOM 2 H2 MOL 1 20.762 20.219 20.394 1.00 0.00 H +ATOM 3 H3 MOL 1 19.088 20.679 20.281 1.00 0.00 H +ATOM 4 C2 MOL 1 19.561 18.940 19.052 1.00 0.00 C +ATOM 5 H4 MOL 1 20.277 18.166 19.303 1.00 0.00 H +ATOM 6 H5 MOL 1 18.596 18.595 19.407 1.00 0.00 H +ATOM 7 C3 MOL 1 19.530 19.198 17.531 1.00 0.00 C +ATOM 8 H6 MOL 1 18.749 18.648 17.019 1.00 0.00 H +ATOM 9 H7 MOL 1 20.474 18.925 17.072 1.00 0.00 H +ATOM 10 C4 MOL 1 19.370 20.708 17.398 1.00 0.00 C +ATOM 11 H8 MOL 1 18.329 20.979 17.577 1.00 0.00 H +ATOM 12 C5 MOL 1 20.235 21.247 18.536 1.00 0.00 C +ATOM 13 H9 MOL 1 21.276 21.165 18.234 1.00 0.00 H +ATOM 14 H10 MOL 1 20.041 22.290 18.769 1.00 0.00 H +ATOM 15 O1 MOL 1 19.757 21.123 16.116 1.00 0.00 O +ATOM 16 H1 MOL 1 19.622 22.056 16.031 1.00 0.00 H CONECT 1 2 3 4 12 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-4.pdb b/input_files/cd-set2/pdb/guest-4.pdb index 2884cc3..3f9e2aa 100644 --- a/input_files/cd-set2/pdb/guest-4.pdb +++ b/input_files/cd-set2/pdb/guest-4.pdb @@ -1,25 +1,25 @@ -ATOM 1 C1 MOL 1 -2.171 -0.278 1.031 1.00 0.00 C -ATOM 2 H2 MOL 1 -1.407 -0.463 1.781 1.00 0.00 H -ATOM 3 H3 MOL 1 -2.820 0.504 1.415 1.00 0.00 H -ATOM 4 H4 MOL 1 -2.765 -1.183 0.936 1.00 0.00 H -ATOM 5 C2 MOL 1 -1.570 0.129 -0.320 1.00 0.00 C -ATOM 6 H5 MOL 1 -2.406 0.313 -0.990 1.00 0.00 H -ATOM 7 C3 MOL 1 -0.729 -0.997 -0.938 1.00 0.00 C -ATOM 8 H6 MOL 1 -1.323 -1.903 -1.017 1.00 0.00 H -ATOM 9 H7 MOL 1 -0.475 -0.715 -1.956 1.00 0.00 H -ATOM 10 C4 MOL 1 0.566 -1.292 -0.160 1.00 0.00 C -ATOM 11 H8 MOL 1 1.284 -1.764 -0.821 1.00 0.00 H -ATOM 12 H9 MOL 1 0.379 -1.997 0.644 1.00 0.00 H -ATOM 13 C5 MOL 1 1.226 -0.028 0.409 1.00 0.00 C -ATOM 14 H10 MOL 1 0.935 0.095 1.452 1.00 0.00 H -ATOM 15 C6 MOL 1 0.780 1.212 -0.357 1.00 0.00 C -ATOM 16 H11 MOL 1 1.061 1.092 -1.400 1.00 0.00 H -ATOM 17 H12 MOL 1 1.314 2.087 0.007 1.00 0.00 H -ATOM 18 C7 MOL 1 -0.735 1.438 -0.220 1.00 0.00 C -ATOM 19 H13 MOL 1 -1.053 2.140 -0.985 1.00 0.00 H -ATOM 20 H14 MOL 1 -0.937 1.921 0.733 1.00 0.00 H -ATOM 21 O1 MOL 1 2.620 -0.218 0.344 1.00 0.00 O -ATOM 22 H1 MOL 1 3.056 0.507 0.770 1.00 0.00 H +ATOM 1 C1 MOL 1 20.487 20.474 20.871 1.00 0.00 C +ATOM 2 H2 MOL 1 20.571 21.498 20.517 1.00 0.00 H +ATOM 3 H3 MOL 1 19.714 20.457 21.635 1.00 0.00 H +ATOM 4 H4 MOL 1 21.427 20.212 21.348 1.00 0.00 H +ATOM 5 C2 MOL 1 20.154 19.495 19.739 1.00 0.00 C +ATOM 6 H5 MOL 1 20.068 18.511 20.193 1.00 0.00 H +ATOM 7 C3 MOL 1 21.276 19.420 18.695 1.00 0.00 C +ATOM 8 H6 MOL 1 22.217 19.172 19.178 1.00 0.00 H +ATOM 9 H7 MOL 1 21.061 18.597 18.019 1.00 0.00 H +ATOM 10 C4 MOL 1 21.439 20.713 17.876 1.00 0.00 C +ATOM 11 H8 MOL 1 21.921 20.484 16.932 1.00 0.00 H +ATOM 12 H9 MOL 1 22.089 21.414 18.390 1.00 0.00 H +ATOM 13 C5 MOL 1 20.101 21.393 17.555 1.00 0.00 C +ATOM 14 H10 MOL 1 19.913 22.185 18.281 1.00 0.00 H +ATOM 15 C6 MOL 1 18.950 20.397 17.633 1.00 0.00 C +ATOM 16 H11 MOL 1 19.135 19.601 16.916 1.00 0.00 H +ATOM 17 H12 MOL 1 18.022 20.875 17.329 1.00 0.00 H +ATOM 18 C7 MOL 1 18.797 19.830 19.054 1.00 0.00 C +ATOM 19 H13 MOL 1 18.175 18.941 19.010 1.00 0.00 H +ATOM 20 H14 MOL 1 18.253 20.546 19.665 1.00 0.00 H +ATOM 21 O1 MOL 1 20.219 21.968 16.275 1.00 0.00 O +ATOM 22 H1 MOL 1 19.440 22.473 16.084 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-5.pdb b/input_files/cd-set2/pdb/guest-5.pdb index 4d8ac41..25468ad 100644 --- a/input_files/cd-set2/pdb/guest-5.pdb +++ b/input_files/cd-set2/pdb/guest-5.pdb @@ -1,25 +1,25 @@ -ATOM 1 C1 MOL 1 1.871 -0.723 -0.191 1.00 0.00 C -ATOM 2 H2 MOL 1 2.520 -1.199 0.540 1.00 0.00 H -ATOM 3 H3 MOL 1 2.386 -0.812 -1.145 1.00 0.00 H -ATOM 4 C2 MOL 1 1.755 0.765 0.180 1.00 0.00 C -ATOM 5 H4 MOL 1 1.725 0.867 1.263 1.00 0.00 H -ATOM 6 H5 MOL 1 2.671 1.257 -0.134 1.00 0.00 H -ATOM 7 C3 MOL 1 0.551 1.517 -0.402 1.00 0.00 C -ATOM 8 H6 MOL 1 0.382 1.222 -1.437 1.00 0.00 H -ATOM 9 H7 MOL 1 0.790 2.576 -0.440 1.00 0.00 H -ATOM 10 C4 MOL 1 -0.730 1.368 0.432 1.00 0.00 C -ATOM 11 H8 MOL 1 -0.493 1.624 1.462 1.00 0.00 H -ATOM 12 H9 MOL 1 -1.468 2.091 0.095 1.00 0.00 H -ATOM 13 C5 MOL 1 -1.417 -0.000 0.419 1.00 0.00 C -ATOM 14 H10 MOL 1 -2.199 0.032 1.168 1.00 0.00 H -ATOM 15 C6 MOL 1 -0.519 -1.200 0.753 1.00 0.00 C -ATOM 16 H11 MOL 1 -0.067 -1.052 1.731 1.00 0.00 H -ATOM 17 H12 MOL 1 -1.176 -2.059 0.842 1.00 0.00 H -ATOM 18 C7 MOL 1 0.560 -1.521 -0.291 1.00 0.00 C -ATOM 19 H13 MOL 1 0.810 -2.576 -0.219 1.00 0.00 H -ATOM 20 H14 MOL 1 0.135 -1.405 -1.283 1.00 0.00 H -ATOM 21 O1 MOL 1 -2.113 -0.213 -0.790 1.00 0.00 O -ATOM 22 H1 MOL 1 -1.532 -0.090 -1.526 1.00 0.00 H +ATOM 1 C1 MOL 1 20.565 20.210 20.337 1.00 0.00 C +ATOM 2 H2 MOL 1 20.099 19.687 21.168 1.00 0.00 H +ATOM 3 H3 MOL 1 21.545 20.518 20.695 1.00 0.00 H +ATOM 4 C2 MOL 1 19.724 21.462 20.036 1.00 0.00 C +ATOM 5 H4 MOL 1 18.669 21.230 20.169 1.00 0.00 H +ATOM 6 H5 MOL 1 19.956 22.207 20.792 1.00 0.00 H +ATOM 7 C3 MOL 1 19.904 22.081 18.644 1.00 0.00 C +ATOM 8 H6 MOL 1 20.956 22.077 18.359 1.00 0.00 H +ATOM 9 H7 MOL 1 19.623 23.129 18.693 1.00 0.00 H +ATOM 10 C4 MOL 1 19.034 21.425 17.561 1.00 0.00 C +ATOM 11 H8 MOL 1 18.007 21.409 17.919 1.00 0.00 H +ATOM 12 H9 MOL 1 19.041 22.043 16.667 1.00 0.00 H +ATOM 13 C5 MOL 1 19.416 20.010 17.121 1.00 0.00 C +ATOM 14 H10 MOL 1 18.620 19.653 16.479 1.00 0.00 H +ATOM 15 C6 MOL 1 19.582 18.982 18.250 1.00 0.00 C +ATOM 16 H11 MOL 1 18.662 18.926 18.826 1.00 0.00 H +ATOM 17 H12 MOL 1 19.707 18.017 17.770 1.00 0.00 H +ATOM 18 C7 MOL 1 20.780 19.220 19.180 1.00 0.00 C +ATOM 19 H13 MOL 1 21.079 18.268 19.612 1.00 0.00 H +ATOM 20 H14 MOL 1 21.632 19.532 18.584 1.00 0.00 H +ATOM 21 O1 MOL 1 20.550 20.023 16.281 1.00 0.00 O +ATOM 22 H1 MOL 1 21.263 20.478 16.703 1.00 0.00 H CONECT 1 2 3 4 18 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-6.pdb b/input_files/cd-set2/pdb/guest-6.pdb index dde1bb9..02b44aa 100644 --- a/input_files/cd-set2/pdb/guest-6.pdb +++ b/input_files/cd-set2/pdb/guest-6.pdb @@ -1,19 +1,19 @@ -ATOM 1 C1 MOL 1 -1.873 0.087 -0.000 1.00 0.00 C -ATOM 2 O1 MOL 1 -1.811 1.320 -0.000 1.00 0.00 O -ATOM 3 O2 MOL 1 -2.863 -0.649 0.000 1.00 0.00 O -ATOM 4 C2 MOL 1 -0.512 -0.671 -0.000 1.00 0.00 C -ATOM 5 H1 MOL 1 -0.505 -1.332 -0.867 1.00 0.00 H -ATOM 6 H2 MOL 1 -0.505 -1.332 0.867 1.00 0.00 H -ATOM 7 C3 MOL 1 0.730 0.215 0.000 1.00 0.00 C -ATOM 8 H3 MOL 1 0.697 0.872 -0.865 1.00 0.00 H -ATOM 9 H4 MOL 1 0.697 0.872 0.865 1.00 0.00 H -ATOM 10 C4 MOL 1 2.045 -0.570 -0.000 1.00 0.00 C -ATOM 11 H5 MOL 1 2.079 -1.226 -0.870 1.00 0.00 H -ATOM 12 H6 MOL 1 2.079 -1.226 0.870 1.00 0.00 H -ATOM 13 C5 MOL 1 3.285 0.326 0.000 1.00 0.00 C -ATOM 14 H7 MOL 1 3.300 0.970 -0.876 1.00 0.00 H -ATOM 15 H8 MOL 1 4.205 -0.255 -0.000 1.00 0.00 H -ATOM 16 H9 MOL 1 3.300 0.970 0.876 1.00 0.00 H +ATOM 1 C1 MOL 1 19.196 20.123 16.488 1.00 0.00 C +ATOM 2 O1 MOL 1 19.962 21.058 16.237 1.00 0.00 O +ATOM 3 O2 MOL 1 18.617 19.354 15.717 1.00 0.00 O +ATOM 4 C2 MOL 1 18.904 19.858 17.995 1.00 0.00 C +ATOM 5 H1 MOL 1 19.174 18.823 18.204 1.00 0.00 H +ATOM 6 H2 MOL 1 17.824 19.909 18.134 1.00 0.00 H +ATOM 7 C3 MOL 1 19.608 20.795 18.972 1.00 0.00 C +ATOM 8 H3 MOL 1 20.681 20.737 18.809 1.00 0.00 H +ATOM 9 H4 MOL 1 19.335 21.821 18.740 1.00 0.00 H +ATOM 10 C4 MOL 1 19.294 20.500 20.442 1.00 0.00 C +ATOM 11 H5 MOL 1 19.572 19.472 20.675 1.00 0.00 H +ATOM 12 H6 MOL 1 18.218 20.562 20.605 1.00 0.00 H +ATOM 13 C5 MOL 1 20.003 21.444 21.414 1.00 0.00 C +ATOM 14 H7 MOL 1 21.083 21.379 21.302 1.00 0.00 H +ATOM 15 H8 MOL 1 19.764 21.213 22.450 1.00 0.00 H +ATOM 16 H9 MOL 1 19.720 22.477 21.231 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-7.pdb b/input_files/cd-set2/pdb/guest-7.pdb index bd6be94..79f0cfc 100644 --- a/input_files/cd-set2/pdb/guest-7.pdb +++ b/input_files/cd-set2/pdb/guest-7.pdb @@ -1,25 +1,25 @@ -ATOM 1 C1 MOL 1 -3.085 0.116 -0.000 1.00 0.00 C -ATOM 2 O1 MOL 1 -3.012 1.348 0.000 1.00 0.00 O -ATOM 3 O2 MOL 1 -4.082 -0.612 -0.000 1.00 0.00 O -ATOM 4 C2 MOL 1 -1.732 -0.655 0.000 1.00 0.00 C -ATOM 5 H1 MOL 1 -1.730 -1.315 -0.867 1.00 0.00 H -ATOM 6 H2 MOL 1 -1.730 -1.315 0.867 1.00 0.00 H -ATOM 7 C3 MOL 1 -0.483 0.221 -0.000 1.00 0.00 C -ATOM 8 H3 MOL 1 -0.511 0.878 -0.865 1.00 0.00 H -ATOM 9 H4 MOL 1 -0.511 0.878 0.865 1.00 0.00 H -ATOM 10 C4 MOL 1 0.825 -0.576 0.000 1.00 0.00 C -ATOM 11 H5 MOL 1 0.853 -1.232 -0.870 1.00 0.00 H -ATOM 12 H6 MOL 1 0.853 -1.232 0.870 1.00 0.00 H -ATOM 13 C5 MOL 1 2.078 0.303 -0.000 1.00 0.00 C -ATOM 14 H7 MOL 1 2.057 0.958 -0.870 1.00 0.00 H -ATOM 15 H8 MOL 1 2.057 0.959 0.870 1.00 0.00 H -ATOM 16 C6 MOL 1 3.387 -0.489 0.000 1.00 0.00 C -ATOM 17 H9 MOL 1 3.413 -1.142 -0.870 1.00 0.00 H -ATOM 18 H10 MOL 1 3.413 -1.142 0.870 1.00 0.00 H -ATOM 19 C7 MOL 1 4.632 0.400 -0.000 1.00 0.00 C -ATOM 20 H11 MOL 1 4.653 1.043 -0.877 1.00 0.00 H -ATOM 21 H12 MOL 1 5.545 -0.190 0.000 1.00 0.00 H -ATOM 22 H13 MOL 1 4.653 1.043 0.876 1.00 0.00 H +ATOM 1 C1 MOL 1 19.550 20.696 14.632 1.00 0.00 C +ATOM 2 O1 MOL 1 20.356 21.617 14.471 1.00 0.00 O +ATOM 3 O2 MOL 1 18.873 20.090 13.797 1.00 0.00 O +ATOM 4 C2 MOL 1 19.341 20.211 16.097 1.00 0.00 C +ATOM 5 H1 MOL 1 19.557 19.144 16.123 1.00 0.00 H +ATOM 6 H2 MOL 1 18.279 20.298 16.323 1.00 0.00 H +ATOM 7 C3 MOL 1 20.167 20.944 17.150 1.00 0.00 C +ATOM 8 H3 MOL 1 21.221 20.855 16.899 1.00 0.00 H +ATOM 9 H4 MOL 1 19.945 22.006 17.098 1.00 0.00 H +ATOM 10 C4 MOL 1 19.932 20.437 18.576 1.00 0.00 C +ATOM 11 H5 MOL 1 20.158 19.372 18.626 1.00 0.00 H +ATOM 12 H6 MOL 1 18.876 20.530 18.827 1.00 0.00 H +ATOM 13 C5 MOL 1 20.761 21.172 19.632 1.00 0.00 C +ATOM 14 H7 MOL 1 21.818 21.078 19.388 1.00 0.00 H +ATOM 15 H8 MOL 1 20.536 22.237 19.588 1.00 0.00 H +ATOM 16 C6 MOL 1 20.529 20.668 21.058 1.00 0.00 C +ATOM 17 H9 MOL 1 20.757 19.605 21.106 1.00 0.00 H +ATOM 18 H10 MOL 1 19.474 20.763 21.307 1.00 0.00 H +ATOM 19 C7 MOL 1 21.362 21.410 22.104 1.00 0.00 C +ATOM 20 H11 MOL 1 22.426 21.306 21.903 1.00 0.00 H +ATOM 21 H12 MOL 1 21.177 21.031 23.106 1.00 0.00 H +ATOM 22 H13 MOL 1 21.134 22.473 22.105 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-8.pdb b/input_files/cd-set2/pdb/guest-8.pdb index 21950e5..7b22fa8 100644 --- a/input_files/cd-set2/pdb/guest-8.pdb +++ b/input_files/cd-set2/pdb/guest-8.pdb @@ -1,17 +1,17 @@ -ATOM 1 C1 MOL 1 -2.519 0.000 0.000 1.00 0.00 C -ATOM 2 H1 MOL 1 -3.598 0.000 0.000 1.00 0.00 H -ATOM 3 C2 MOL 1 -1.820 -1.198 0.000 1.00 0.00 C -ATOM 4 H2 MOL 1 -2.357 -2.133 0.000 1.00 0.00 H -ATOM 5 C3 MOL 1 -0.433 -1.194 -0.000 1.00 0.00 C -ATOM 6 H3 MOL 1 0.127 -2.110 -0.000 1.00 0.00 H -ATOM 7 C4 MOL 1 0.279 0.000 0.000 1.00 0.00 C -ATOM 8 C5 MOL 1 -0.433 1.194 -0.000 1.00 0.00 C -ATOM 9 H4 MOL 1 0.127 2.110 -0.000 1.00 0.00 H -ATOM 10 C6 MOL 1 -1.820 1.198 -0.000 1.00 0.00 C -ATOM 11 H5 MOL 1 -2.357 2.133 -0.000 1.00 0.00 H -ATOM 12 C7 MOL 1 1.827 0.000 0.000 1.00 0.00 C -ATOM 13 O1 MOL 1 2.348 1.116 0.000 1.00 0.00 O -ATOM 14 O2 MOL 1 2.348 -1.116 -0.000 1.00 0.00 O +ATOM 1 C1 MOL 1 20.023 19.836 19.788 1.00 0.00 C +ATOM 2 H1 MOL 1 20.258 19.759 20.838 1.00 0.00 H +ATOM 3 C2 MOL 1 20.532 18.911 18.888 1.00 0.00 C +ATOM 4 H2 MOL 1 21.165 18.112 19.240 1.00 0.00 H +ATOM 5 C3 MOL 1 20.227 19.014 17.539 1.00 0.00 C +ATOM 6 H3 MOL 1 20.611 18.308 16.826 1.00 0.00 H +ATOM 7 C4 MOL 1 19.413 20.036 17.065 1.00 0.00 C +ATOM 8 C5 MOL 1 18.909 20.956 17.977 1.00 0.00 C +ATOM 9 H4 MOL 1 18.281 21.741 17.599 1.00 0.00 H +ATOM 10 C6 MOL 1 19.209 20.860 19.327 1.00 0.00 C +ATOM 11 H5 MOL 1 18.810 21.582 20.021 1.00 0.00 H +ATOM 12 C7 MOL 1 19.076 20.146 15.558 1.00 0.00 C +ATOM 13 O1 MOL 1 18.346 21.091 15.255 1.00 0.00 O +ATOM 14 O2 MOL 1 19.578 19.275 14.846 1.00 0.00 O CONECT 1 2 3 10 CONECT 2 1 CONECT 3 1 4 5 diff --git a/input_files/cd-set2/pdb/guest-9.pdb b/input_files/cd-set2/pdb/guest-9.pdb index fb615e7..6de4405 100644 --- a/input_files/cd-set2/pdb/guest-9.pdb +++ b/input_files/cd-set2/pdb/guest-9.pdb @@ -1,20 +1,20 @@ -ATOM 1 C1 MOL 1 -2.314 0.075 -0.118 1.00 0.00 C -ATOM 2 O1 MOL 1 -2.238 1.307 -0.157 1.00 0.00 O -ATOM 3 O2 MOL 1 -3.159 -0.677 -0.597 1.00 0.00 O -ATOM 4 C2 MOL 1 -1.194 -0.634 0.717 1.00 0.00 C -ATOM 5 H1 MOL 1 -1.342 -1.706 0.663 1.00 0.00 H -ATOM 6 H2 MOL 1 -1.352 -0.334 1.753 1.00 0.00 H -ATOM 7 C3 MOL 1 0.233 -0.300 0.339 1.00 0.00 C -ATOM 8 C4 MOL 1 1.146 -1.308 0.051 1.00 0.00 C -ATOM 9 H3 MOL 1 0.818 -2.334 0.073 1.00 0.00 H -ATOM 10 C5 MOL 1 2.468 -1.025 -0.266 1.00 0.00 C -ATOM 11 H4 MOL 1 3.149 -1.830 -0.487 1.00 0.00 H -ATOM 12 C6 MOL 1 2.907 0.285 -0.301 1.00 0.00 C -ATOM 13 H5 MOL 1 3.931 0.513 -0.546 1.00 0.00 H -ATOM 14 C7 MOL 1 2.006 1.305 -0.021 1.00 0.00 C -ATOM 15 H6 MOL 1 2.332 2.331 -0.054 1.00 0.00 H -ATOM 16 C8 MOL 1 0.690 1.020 0.293 1.00 0.00 C -ATOM 17 H7 MOL 1 -0.018 1.805 0.473 1.00 0.00 H +ATOM 1 C1 MOL 1 18.865 21.101 15.378 1.00 0.00 C +ATOM 2 O1 MOL 1 19.218 22.260 15.617 1.00 0.00 O +ATOM 3 O2 MOL 1 18.805 20.501 14.307 1.00 0.00 O +ATOM 4 C2 MOL 1 18.364 20.289 16.620 1.00 0.00 C +ATOM 5 H1 MOL 1 18.106 19.286 16.303 1.00 0.00 H +ATOM 6 H2 MOL 1 17.445 20.775 16.950 1.00 0.00 H +ATOM 7 C3 MOL 1 19.312 20.220 17.798 1.00 0.00 C +ATOM 8 C4 MOL 1 19.673 18.995 18.348 1.00 0.00 C +ATOM 9 H3 MOL 1 19.290 18.089 17.907 1.00 0.00 H +ATOM 10 C5 MOL 1 20.515 18.910 19.449 1.00 0.00 C +ATOM 11 H4 MOL 1 20.777 17.944 19.849 1.00 0.00 H +ATOM 12 C6 MOL 1 21.017 20.060 20.028 1.00 0.00 C +ATOM 13 H5 MOL 1 21.671 20.003 20.882 1.00 0.00 H +ATOM 14 C7 MOL 1 20.670 21.293 19.487 1.00 0.00 C +ATOM 15 H6 MOL 1 21.062 22.197 19.922 1.00 0.00 H +ATOM 16 C8 MOL 1 19.833 21.374 18.390 1.00 0.00 C +ATOM 17 H7 MOL 1 19.593 22.320 17.947 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-s13.pdb b/input_files/cd-set2/pdb/guest-s13.pdb index fb3bba7..ad555a9 100644 --- a/input_files/cd-set2/pdb/guest-s13.pdb +++ b/input_files/cd-set2/pdb/guest-s13.pdb @@ -1,29 +1,29 @@ -ATOM 1 C1 MOL 1 4.219 -0.220 0.149 1.00 0.00 C -ATOM 2 H3 MOL 1 5.062 0.408 -0.116 1.00 0.00 H -ATOM 3 H4 MOL 1 4.275 -0.418 1.214 1.00 0.00 H -ATOM 4 H5 MOL 1 4.334 -1.165 -0.373 1.00 0.00 H -ATOM 5 C2 MOL 1 2.899 0.458 -0.220 1.00 0.00 C -ATOM 6 H6 MOL 1 2.888 0.673 -1.286 1.00 0.00 H -ATOM 7 H7 MOL 1 2.831 1.417 0.289 1.00 0.00 H -ATOM 8 C3 MOL 1 1.680 -0.395 0.138 1.00 0.00 C -ATOM 9 H8 MOL 1 1.749 -1.355 -0.368 1.00 0.00 H -ATOM 10 H9 MOL 1 1.686 -0.607 1.204 1.00 0.00 H -ATOM 11 C4 MOL 1 0.354 0.273 -0.238 1.00 0.00 C -ATOM 12 H10 MOL 1 0.338 0.465 -1.309 1.00 0.00 H -ATOM 13 H11 MOL 1 0.312 1.244 0.257 1.00 0.00 H -ATOM 14 C5 MOL 1 -0.858 -0.585 0.146 1.00 0.00 C -ATOM 15 H12 MOL 1 -0.740 -1.577 -0.278 1.00 0.00 H -ATOM 16 H13 MOL 1 -0.901 -0.723 1.225 1.00 0.00 H -ATOM 17 C6 MOL 1 -2.207 -0.071 -0.353 1.00 0.00 C -ATOM 18 H14 MOL 1 -2.174 0.106 -1.419 1.00 0.00 H -ATOM 19 C7 MOL 1 -3.387 -0.961 0.008 1.00 0.00 C -ATOM 20 H15 MOL 1 -3.459 -1.111 1.080 1.00 0.00 H -ATOM 21 H16 MOL 1 -3.250 -1.931 -0.452 1.00 0.00 H -ATOM 22 H17 MOL 1 -4.326 -0.557 -0.355 1.00 0.00 H -ATOM 23 N1 MOL 1 -2.464 1.314 0.247 1.00 0.00 N -ATOM 24 H1 MOL 1 -1.739 1.971 -0.007 1.00 0.00 H -ATOM 25 H2 MOL 1 -3.345 1.697 -0.067 1.00 0.00 H -ATOM 26 HN11 MOL 1 -2.495 1.274 1.257 1.00 0.00 H +ATOM 1 C1 MOL 1 19.557 21.145 21.942 1.00 0.00 C +ATOM 2 H3 MOL 1 19.760 21.926 22.666 1.00 0.00 H +ATOM 3 H4 MOL 1 18.482 21.086 21.810 1.00 0.00 H +ATOM 4 H5 MOL 1 19.893 20.204 22.368 1.00 0.00 H +ATOM 5 C2 MOL 1 20.263 21.434 20.617 1.00 0.00 C +ATOM 6 H6 MOL 1 21.333 21.521 20.788 1.00 0.00 H +ATOM 7 H7 MOL 1 19.932 22.398 20.235 1.00 0.00 H +ATOM 8 C3 MOL 1 20.002 20.355 19.564 1.00 0.00 C +ATOM 9 H8 MOL 1 20.329 19.391 19.946 1.00 0.00 H +ATOM 10 H9 MOL 1 18.933 20.270 19.388 1.00 0.00 H +ATOM 11 C4 MOL 1 20.714 20.633 18.237 1.00 0.00 C +ATOM 12 H10 MOL 1 21.787 20.695 18.409 1.00 0.00 H +ATOM 13 H11 MOL 1 20.395 21.613 17.880 1.00 0.00 H +ATOM 14 C5 MOL 1 20.427 19.553 17.186 1.00 0.00 C +ATOM 15 H12 MOL 1 20.661 18.579 17.605 1.00 0.00 H +ATOM 16 H13 MOL 1 19.366 19.529 16.944 1.00 0.00 H +ATOM 17 C6 MOL 1 21.238 19.663 15.897 1.00 0.00 C +ATOM 18 H14 MOL 1 22.295 19.723 16.118 1.00 0.00 H +ATOM 19 C7 MOL 1 20.962 18.557 14.889 1.00 0.00 C +ATOM 20 H15 MOL 1 19.911 18.514 14.623 1.00 0.00 H +ATOM 21 H16 MOL 1 21.231 17.605 15.328 1.00 0.00 H +ATOM 22 H17 MOL 1 21.550 18.677 13.984 1.00 0.00 H +ATOM 23 N1 MOL 1 20.921 21.001 15.223 1.00 0.00 N +ATOM 24 H1 MOL 1 21.140 21.783 15.826 1.00 0.00 H +ATOM 25 H2 MOL 1 21.447 21.120 14.368 1.00 0.00 H +ATOM 26 HN11 MOL 1 19.941 21.067 14.986 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-s14.pdb b/input_files/cd-set2/pdb/guest-s14.pdb index 7fbc0e6..a05e4cd 100644 --- a/input_files/cd-set2/pdb/guest-s14.pdb +++ b/input_files/cd-set2/pdb/guest-s14.pdb @@ -1,16 +1,16 @@ -ATOM 1 C1 MOL 1 -1.557 0.013 -0.029 1.00 0.00 C -ATOM 2 H2 MOL 1 -2.080 0.027 0.920 1.00 0.00 H -ATOM 3 H3 MOL 1 -2.289 0.011 -0.827 1.00 0.00 H -ATOM 4 C2 MOL 1 -0.456 -1.071 -0.071 1.00 0.00 C -ATOM 5 H4 MOL 1 -0.574 -1.955 0.545 1.00 0.00 H -ATOM 6 H5 MOL 1 -0.231 -1.373 -1.087 1.00 0.00 H -ATOM 7 C3 MOL 1 0.544 -0.006 0.386 1.00 0.00 C -ATOM 8 H6 MOL 1 0.633 0.004 1.471 1.00 0.00 H -ATOM 9 C4 MOL 1 -0.440 1.080 -0.092 1.00 0.00 C -ATOM 10 H7 MOL 1 -0.216 1.360 -1.116 1.00 0.00 H -ATOM 11 H8 MOL 1 -0.551 1.976 0.508 1.00 0.00 H -ATOM 12 O1 MOL 1 1.801 -0.093 -0.212 1.00 0.00 O -ATOM 13 H1 MOL 1 2.358 0.601 0.114 1.00 0.00 H +ATOM 1 C1 MOL 1 19.728 20.704 19.385 1.00 0.00 C +ATOM 2 H2 MOL 1 20.131 20.985 20.351 1.00 0.00 H +ATOM 3 H3 MOL 1 18.652 20.620 19.471 1.00 0.00 H +ATOM 4 C2 MOL 1 20.487 19.510 18.763 1.00 0.00 C +ATOM 5 H4 MOL 1 20.970 18.800 19.424 1.00 0.00 H +ATOM 6 H5 MOL 1 19.871 18.972 18.052 1.00 0.00 H +ATOM 7 C3 MOL 1 21.370 20.518 18.023 1.00 0.00 C +ATOM 8 H6 MOL 1 22.263 20.750 18.601 1.00 0.00 H +ATOM 9 C4 MOL 1 20.283 21.588 18.244 1.00 0.00 C +ATOM 10 H7 MOL 1 19.607 21.612 17.396 1.00 0.00 H +ATOM 11 H8 MOL 1 20.594 22.599 18.483 1.00 0.00 H +ATOM 12 O1 MOL 1 21.706 20.152 16.720 1.00 0.00 O +ATOM 13 H1 MOL 1 22.244 20.826 16.328 1.00 0.00 H CONECT 1 2 3 4 9 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-s15.pdb b/input_files/cd-set2/pdb/guest-s15.pdb index 2deecd4..125876a 100644 --- a/input_files/cd-set2/pdb/guest-s15.pdb +++ b/input_files/cd-set2/pdb/guest-s15.pdb @@ -1,25 +1,25 @@ -ATOM 1 C1 MOL 1 -2.321 0.138 -0.481 1.00 0.00 C -ATOM 2 H2 MOL 1 -2.330 0.428 -1.527 1.00 0.00 H -ATOM 3 H3 MOL 1 -2.850 -0.802 -0.376 1.00 0.00 H -ATOM 4 H4 MOL 1 -2.853 0.891 0.090 1.00 0.00 H -ATOM 5 C2 MOL 1 -0.895 -0.001 0.036 1.00 0.00 C -ATOM 6 C3 MOL 1 -0.107 -1.033 -0.778 1.00 0.00 C -ATOM 7 H5 MOL 1 -0.041 -0.681 -1.804 1.00 0.00 H -ATOM 8 H6 MOL 1 -0.658 -1.968 -0.802 1.00 0.00 H -ATOM 9 C4 MOL 1 1.310 -1.275 -0.224 1.00 0.00 C -ATOM 10 H7 MOL 1 1.280 -2.037 0.548 1.00 0.00 H -ATOM 11 H8 MOL 1 1.927 -1.682 -1.019 1.00 0.00 H -ATOM 12 C5 MOL 1 1.963 0.011 0.334 1.00 0.00 C -ATOM 13 H9 MOL 1 3.034 -0.010 0.161 1.00 0.00 H -ATOM 14 H10 MOL 1 1.844 0.062 1.415 1.00 0.00 H -ATOM 15 C6 MOL 1 1.346 1.262 -0.291 1.00 0.00 C -ATOM 16 H11 MOL 1 1.852 2.154 0.066 1.00 0.00 H -ATOM 17 H12 MOL 1 1.506 1.232 -1.366 1.00 0.00 H -ATOM 18 C7 MOL 1 -0.161 1.364 0.008 1.00 0.00 C -ATOM 19 H13 MOL 1 -0.322 1.837 0.973 1.00 0.00 H -ATOM 20 H14 MOL 1 -0.622 2.012 -0.731 1.00 0.00 H -ATOM 21 O1 MOL 1 -1.047 -0.462 1.369 1.00 0.00 O -ATOM 22 H1 MOL 1 -0.204 -0.527 1.794 1.00 0.00 H +ATOM 1 C1 MOL 1 20.920 18.632 16.874 1.00 0.00 C +ATOM 2 H2 MOL 1 21.243 17.767 17.445 1.00 0.00 H +ATOM 3 H3 MOL 1 20.068 18.350 16.267 1.00 0.00 H +ATOM 4 H4 MOL 1 21.726 18.926 16.210 1.00 0.00 H +ATOM 5 C2 MOL 1 20.550 19.788 17.794 1.00 0.00 C +ATOM 6 C3 MOL 1 19.439 19.388 18.770 1.00 0.00 C +ATOM 7 H5 MOL 1 19.810 18.585 19.401 1.00 0.00 H +ATOM 8 H6 MOL 1 18.599 18.985 18.212 1.00 0.00 H +ATOM 9 C4 MOL 1 18.967 20.560 19.651 1.00 0.00 C +ATOM 10 H7 MOL 1 18.193 21.121 19.137 1.00 0.00 H +ATOM 11 H8 MOL 1 18.498 20.155 20.542 1.00 0.00 H +ATOM 12 C5 MOL 1 20.121 21.508 20.055 1.00 0.00 C +ATOM 13 H9 MOL 1 19.944 21.907 21.049 1.00 0.00 H +ATOM 14 H10 MOL 1 20.153 22.373 19.396 1.00 0.00 H +ATOM 15 C6 MOL 1 21.470 20.793 20.000 1.00 0.00 C +ATOM 16 H11 MOL 1 22.263 21.451 20.341 1.00 0.00 H +ATOM 17 H12 MOL 1 21.452 19.955 20.694 1.00 0.00 H +ATOM 18 C7 MOL 1 21.789 20.286 18.581 1.00 0.00 C +ATOM 19 H13 MOL 1 22.249 21.077 17.994 1.00 0.00 H +ATOM 20 H14 MOL 1 22.523 19.490 18.650 1.00 0.00 H +ATOM 21 O1 MOL 1 20.074 20.797 16.917 1.00 0.00 O +ATOM 22 H1 MOL 1 19.868 21.584 17.401 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-s16.pdb b/input_files/cd-set2/pdb/guest-s16.pdb index fce9797..9aa2d99 100644 --- a/input_files/cd-set2/pdb/guest-s16.pdb +++ b/input_files/cd-set2/pdb/guest-s16.pdb @@ -1,25 +1,25 @@ -ATOM 1 C1 MOL 1 2.887 0.022 0.128 1.00 0.00 C -ATOM 2 H2 MOL 1 3.349 0.934 0.492 1.00 0.00 H -ATOM 3 H3 MOL 1 3.349 -0.814 0.647 1.00 0.00 H -ATOM 4 H4 MOL 1 3.125 -0.074 -0.928 1.00 0.00 H -ATOM 5 C2 MOL 1 1.375 0.041 0.348 1.00 0.00 C -ATOM 6 H5 MOL 1 1.201 0.197 1.411 1.00 0.00 H -ATOM 7 C3 MOL 1 0.693 1.189 -0.404 1.00 0.00 C -ATOM 8 H6 MOL 1 1.199 2.127 -0.198 1.00 0.00 H -ATOM 9 H7 MOL 1 0.801 1.016 -1.473 1.00 0.00 H -ATOM 10 C4 MOL 1 -0.799 1.308 -0.039 1.00 0.00 C -ATOM 11 H8 MOL 1 -1.361 1.696 -0.882 1.00 0.00 H -ATOM 12 H9 MOL 1 -0.936 2.012 0.776 1.00 0.00 H -ATOM 13 C5 MOL 1 -1.422 -0.036 0.351 1.00 0.00 C -ATOM 14 H10 MOL 1 -1.275 -0.206 1.417 1.00 0.00 H -ATOM 15 C6 MOL 1 -0.761 -1.176 -0.416 1.00 0.00 C -ATOM 16 H11 MOL 1 -0.883 -0.981 -1.478 1.00 0.00 H -ATOM 17 H12 MOL 1 -1.278 -2.112 -0.215 1.00 0.00 H -ATOM 18 C7 MOL 1 0.732 -1.306 -0.053 1.00 0.00 C -ATOM 19 H13 MOL 1 1.266 -1.722 -0.903 1.00 0.00 H -ATOM 20 H14 MOL 1 0.858 -2.015 0.761 1.00 0.00 H -ATOM 21 O1 MOL 1 -2.801 0.053 0.086 1.00 0.00 O -ATOM 22 H1 MOL 1 -3.234 -0.729 0.399 1.00 0.00 H +ATOM 1 C1 MOL 1 20.138 20.046 20.794 1.00 0.00 C +ATOM 2 H2 MOL 1 20.293 20.958 21.361 1.00 0.00 H +ATOM 3 H3 MOL 1 19.180 19.628 21.093 1.00 0.00 H +ATOM 4 H4 MOL 1 20.910 19.337 21.084 1.00 0.00 H +ATOM 5 C2 MOL 1 20.178 20.314 19.291 1.00 0.00 C +ATOM 6 H5 MOL 1 19.426 21.070 19.073 1.00 0.00 H +ATOM 7 C3 MOL 1 21.533 20.868 18.836 1.00 0.00 C +ATOM 8 H6 MOL 1 21.825 21.707 19.460 1.00 0.00 H +ATOM 9 H7 MOL 1 22.290 20.101 18.986 1.00 0.00 H +ATOM 10 C4 MOL 1 21.509 21.300 17.357 1.00 0.00 C +ATOM 11 H8 MOL 1 22.491 21.175 16.914 1.00 0.00 H +ATOM 12 H9 MOL 1 21.262 22.354 17.273 1.00 0.00 H +ATOM 13 C5 MOL 1 20.518 20.487 16.519 1.00 0.00 C +ATOM 14 H10 MOL 1 19.535 20.953 16.570 1.00 0.00 H +ATOM 15 C6 MOL 1 20.407 19.063 17.053 1.00 0.00 C +ATOM 16 H11 MOL 1 21.398 18.618 17.030 1.00 0.00 H +ATOM 17 H12 MOL 1 19.786 18.462 16.391 1.00 0.00 H +ATOM 18 C7 MOL 1 19.832 19.043 18.483 1.00 0.00 C +ATOM 19 H13 MOL 1 20.215 18.169 19.004 1.00 0.00 H +ATOM 20 H14 MOL 1 18.752 18.927 18.450 1.00 0.00 H +ATOM 21 O1 MOL 1 20.974 20.521 15.188 1.00 0.00 O +ATOM 22 H1 MOL 1 20.337 20.103 14.625 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-s17.pdb b/input_files/cd-set2/pdb/guest-s17.pdb index 01d22ee..c4efc88 100644 --- a/input_files/cd-set2/pdb/guest-s17.pdb +++ b/input_files/cd-set2/pdb/guest-s17.pdb @@ -1,28 +1,28 @@ -ATOM 1 C1 MOL 1 1.849 0.014 -0.831 1.00 0.00 C -ATOM 2 H2 MOL 1 1.108 0.007 -1.625 1.00 0.00 H -ATOM 3 H3 MOL 1 2.811 0.023 -1.337 1.00 0.00 H -ATOM 4 C2 MOL 1 1.759 -1.296 -0.043 1.00 0.00 C -ATOM 5 H4 MOL 1 1.945 -2.104 -0.748 1.00 0.00 H -ATOM 6 H5 MOL 1 2.573 -1.338 0.679 1.00 0.00 H -ATOM 7 C3 MOL 1 0.441 -1.601 0.689 1.00 0.00 C -ATOM 8 H6 MOL 1 0.407 -1.076 1.638 1.00 0.00 H -ATOM 9 H7 MOL 1 0.463 -2.655 0.952 1.00 0.00 H -ATOM 10 C4 MOL 1 -0.850 -1.324 -0.105 1.00 0.00 C -ATOM 11 H8 MOL 1 -0.668 -1.362 -1.175 1.00 0.00 H -ATOM 12 H9 MOL 1 -1.569 -2.109 0.100 1.00 0.00 H -ATOM 13 C5 MOL 1 -1.575 -0.019 0.229 1.00 0.00 C -ATOM 14 H10 MOL 1 -1.779 -0.022 1.301 1.00 0.00 H -ATOM 15 C6 MOL 1 -0.871 1.301 -0.108 1.00 0.00 C -ATOM 16 H11 MOL 1 -0.690 1.342 -1.178 1.00 0.00 H -ATOM 17 H12 MOL 1 -1.594 2.089 0.097 1.00 0.00 H -ATOM 18 C7 MOL 1 0.413 1.607 0.687 1.00 0.00 C -ATOM 19 H13 MOL 1 0.387 1.080 1.635 1.00 0.00 H -ATOM 20 H14 MOL 1 0.417 2.661 0.950 1.00 0.00 H -ATOM 21 C8 MOL 1 1.737 1.323 -0.044 1.00 0.00 C -ATOM 22 H15 MOL 1 2.549 1.379 0.679 1.00 0.00 H -ATOM 23 H16 MOL 1 1.909 2.134 -0.749 1.00 0.00 H -ATOM 24 O1 MOL 1 -2.796 -0.092 -0.475 1.00 0.00 O -ATOM 25 H1 MOL 1 -3.327 0.664 -0.269 1.00 0.00 H +ATOM 1 C1 MOL 1 20.270 20.095 20.682 1.00 0.00 C +ATOM 2 H2 MOL 1 20.893 19.258 20.381 1.00 0.00 H +ATOM 3 H3 MOL 1 20.267 20.074 21.769 1.00 0.00 H +ATOM 4 C2 MOL 1 18.832 19.849 20.217 1.00 0.00 C +ATOM 5 H4 MOL 1 18.501 18.924 20.684 1.00 0.00 H +ATOM 6 H5 MOL 1 18.186 20.631 20.615 1.00 0.00 H +ATOM 7 C3 MOL 1 18.580 19.732 18.704 1.00 0.00 C +ATOM 8 H6 MOL 1 18.513 20.718 18.256 1.00 0.00 H +ATOM 9 H7 MOL 1 17.591 19.300 18.581 1.00 0.00 H +ATOM 10 C4 MOL 1 19.588 18.872 17.918 1.00 0.00 C +ATOM 11 H8 MOL 1 20.067 18.141 18.564 1.00 0.00 H +ATOM 12 H9 MOL 1 19.057 18.298 17.167 1.00 0.00 H +ATOM 13 C5 MOL 1 20.666 19.637 17.149 1.00 0.00 C +ATOM 14 H10 MOL 1 20.160 20.337 16.482 1.00 0.00 H +ATOM 15 C6 MOL 1 21.700 20.430 17.958 1.00 0.00 C +ATOM 16 H11 MOL 1 22.243 19.746 18.605 1.00 0.00 H +ATOM 17 H12 MOL 1 22.431 20.794 17.238 1.00 0.00 H +ATOM 18 C7 MOL 1 21.161 21.637 18.750 1.00 0.00 C +ATOM 19 H13 MOL 1 20.249 21.996 18.286 1.00 0.00 H +ATOM 20 H14 MOL 1 21.867 22.457 18.658 1.00 0.00 H +ATOM 21 C8 MOL 1 20.938 21.405 20.255 1.00 0.00 C +ATOM 22 H15 MOL 1 20.372 22.245 20.653 1.00 0.00 H +ATOM 23 H16 MOL 1 21.909 21.442 20.745 1.00 0.00 H +ATOM 24 O1 MOL 1 21.327 18.657 16.378 1.00 0.00 O +ATOM 25 H1 MOL 1 21.976 19.071 15.828 1.00 0.00 H CONECT 1 2 3 4 21 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-s18.pdb b/input_files/cd-set2/pdb/guest-s18.pdb index b71c0ea..3132aec 100644 --- a/input_files/cd-set2/pdb/guest-s18.pdb +++ b/input_files/cd-set2/pdb/guest-s18.pdb @@ -1,22 +1,22 @@ -ATOM 1 C1 MOL 1 2.483 0.040 -0.000 1.00 0.00 C -ATOM 2 O1 MOL 1 3.436 -0.744 0.000 1.00 0.00 O -ATOM 3 O2 MOL 1 2.481 1.274 -0.000 1.00 0.00 O -ATOM 4 C2 MOL 1 1.088 -0.652 -0.000 1.00 0.00 C -ATOM 5 H1 MOL 1 1.048 -1.311 0.867 1.00 0.00 H -ATOM 6 H2 MOL 1 1.048 -1.311 -0.867 1.00 0.00 H -ATOM 7 C3 MOL 1 -0.109 0.294 0.000 1.00 0.00 C -ATOM 8 H3 MOL 1 -0.043 0.948 0.865 1.00 0.00 H -ATOM 9 H4 MOL 1 -0.043 0.948 -0.865 1.00 0.00 H -ATOM 10 C4 MOL 1 -1.461 -0.426 -0.000 1.00 0.00 C -ATOM 11 H5 MOL 1 -1.527 -1.080 0.870 1.00 0.00 H -ATOM 12 H6 MOL 1 -1.527 -1.080 -0.870 1.00 0.00 H -ATOM 13 C5 MOL 1 -2.662 0.523 0.000 1.00 0.00 C -ATOM 14 H7 MOL 1 -2.604 1.175 0.870 1.00 0.00 H -ATOM 15 H8 MOL 1 -2.604 1.175 -0.870 1.00 0.00 H -ATOM 16 C6 MOL 1 -4.009 -0.201 -0.000 1.00 0.00 C -ATOM 17 H9 MOL 1 -4.112 -0.836 0.876 1.00 0.00 H -ATOM 18 H10 MOL 1 -4.841 0.500 0.000 1.00 0.00 H -ATOM 19 H11 MOL 1 -4.112 -0.836 -0.877 1.00 0.00 H +ATOM 1 C1 MOL 1 19.312 19.965 15.688 1.00 0.00 C +ATOM 2 O1 MOL 1 18.966 19.242 14.750 1.00 0.00 O +ATOM 3 O2 MOL 1 19.425 21.193 15.733 1.00 0.00 O +ATOM 4 C2 MOL 1 19.652 19.193 16.997 1.00 0.00 C +ATOM 5 H1 MOL 1 20.430 18.468 16.758 1.00 0.00 H +ATOM 6 H2 MOL 1 18.777 18.601 17.266 1.00 0.00 H +ATOM 7 C3 MOL 1 20.084 20.062 18.174 1.00 0.00 C +ATOM 8 H3 MOL 1 20.948 20.651 17.881 1.00 0.00 H +ATOM 9 H4 MOL 1 19.300 20.783 18.387 1.00 0.00 H +ATOM 10 C4 MOL 1 20.408 19.264 19.440 1.00 0.00 C +ATOM 11 H5 MOL 1 21.197 18.543 19.226 1.00 0.00 H +ATOM 12 H6 MOL 1 19.539 18.676 19.735 1.00 0.00 H +ATOM 13 C5 MOL 1 20.841 20.137 20.621 1.00 0.00 C +ATOM 14 H7 MOL 1 21.713 20.722 20.334 1.00 0.00 H +ATOM 15 H8 MOL 1 20.055 20.856 20.844 1.00 0.00 H +ATOM 16 C6 MOL 1 21.164 19.335 21.883 1.00 0.00 C +ATOM 17 H9 MOL 1 21.971 18.630 21.703 1.00 0.00 H +ATOM 18 H10 MOL 1 21.468 19.983 22.703 1.00 0.00 H +ATOM 19 H11 MOL 1 20.300 18.764 22.216 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-s19.pdb b/input_files/cd-set2/pdb/guest-s19.pdb index 3a10b59..7d96b71 100644 --- a/input_files/cd-set2/pdb/guest-s19.pdb +++ b/input_files/cd-set2/pdb/guest-s19.pdb @@ -1,23 +1,23 @@ -ATOM 1 C1 MOL 1 -2.552 -0.343 -0.118 1.00 0.00 C -ATOM 2 O1 MOL 1 -3.528 0.207 -0.624 1.00 0.00 O -ATOM 3 O2 MOL 1 -2.219 -1.532 -0.133 1.00 0.00 O -ATOM 4 C2 MOL 1 -1.620 0.599 0.717 1.00 0.00 C -ATOM 5 H1 MOL 1 -1.710 0.275 1.754 1.00 0.00 H -ATOM 6 H2 MOL 1 -2.000 1.612 0.659 1.00 0.00 H -ATOM 7 C3 MOL 1 -0.154 0.588 0.344 1.00 0.00 C -ATOM 8 C4 MOL 1 0.514 1.771 0.051 1.00 0.00 C -ATOM 9 H3 MOL 1 -0.028 2.702 0.065 1.00 0.00 H -ATOM 10 C5 MOL 1 1.865 1.771 -0.266 1.00 0.00 C -ATOM 11 H4 MOL 1 2.361 2.700 -0.496 1.00 0.00 H -ATOM 12 C6 MOL 1 2.574 0.586 -0.296 1.00 0.00 C -ATOM 13 H5 MOL 1 3.623 0.589 -0.546 1.00 0.00 H -ATOM 14 C7 MOL 1 1.929 -0.615 -0.010 1.00 0.00 C -ATOM 15 C8 MOL 1 0.579 -0.600 0.303 1.00 0.00 C -ATOM 16 H6 MOL 1 0.050 -1.516 0.485 1.00 0.00 H -ATOM 17 C9 MOL 1 2.695 -1.920 -0.024 1.00 0.00 C -ATOM 18 H7 MOL 1 2.041 -2.753 -0.259 1.00 0.00 H -ATOM 19 H8 MOL 1 3.495 -1.904 -0.758 1.00 0.00 H -ATOM 20 H9 MOL 1 3.148 -2.124 0.945 1.00 0.00 H +ATOM 1 C1 MOL 1 21.671 18.063 15.338 1.00 0.00 C +ATOM 2 O1 MOL 1 22.586 18.048 14.517 1.00 0.00 O +ATOM 3 O2 MOL 1 21.228 17.152 16.045 1.00 0.00 O +ATOM 4 C2 MOL 1 20.918 19.430 15.465 1.00 0.00 C +ATOM 5 H1 MOL 1 19.908 19.258 15.092 1.00 0.00 H +ATOM 6 H2 MOL 1 21.387 20.153 14.809 1.00 0.00 H +ATOM 7 C3 MOL 1 20.814 20.008 16.859 1.00 0.00 C +ATOM 8 C4 MOL 1 21.234 21.305 17.125 1.00 0.00 C +ATOM 9 H3 MOL 1 21.663 21.895 16.331 1.00 0.00 H +ATOM 10 C5 MOL 1 21.118 21.850 18.396 1.00 0.00 C +ATOM 11 H4 MOL 1 21.456 22.857 18.580 1.00 0.00 H +ATOM 12 C6 MOL 1 20.578 21.106 19.426 1.00 0.00 C +ATOM 13 H5 MOL 1 20.492 21.531 20.414 1.00 0.00 H +ATOM 14 C7 MOL 1 20.152 19.801 19.190 1.00 0.00 C +ATOM 15 C8 MOL 1 20.276 19.269 17.916 1.00 0.00 C +ATOM 16 H6 MOL 1 19.995 18.253 17.718 1.00 0.00 H +ATOM 17 C9 MOL 1 19.544 18.978 20.305 1.00 0.00 C +ATOM 18 H7 MOL 1 19.703 17.918 20.137 1.00 0.00 H +ATOM 19 H8 MOL 1 19.975 19.233 21.268 1.00 0.00 H +ATOM 20 H9 MOL 1 18.470 19.139 20.377 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-s20.pdb b/input_files/cd-set2/pdb/guest-s20.pdb index c0cae8a..8d48ba0 100644 --- a/input_files/cd-set2/pdb/guest-s20.pdb +++ b/input_files/cd-set2/pdb/guest-s20.pdb @@ -1,24 +1,24 @@ -ATOM 1 C1 MOL 1 -2.246 -2.371 -0.031 1.00 0.00 C -ATOM 2 H2 MOL 1 -3.117 -2.996 0.121 1.00 0.00 H -ATOM 3 H3 MOL 1 -1.842 -2.559 -1.020 1.00 0.00 H -ATOM 4 H4 MOL 1 -1.491 -2.618 0.706 1.00 0.00 H -ATOM 5 O1 MOL 1 -2.685 -1.051 0.103 1.00 0.00 O -ATOM 6 C2 MOL 1 -1.768 -0.048 0.028 1.00 0.00 C -ATOM 7 C3 MOL 1 -2.257 1.234 0.265 1.00 0.00 C -ATOM 8 H5 MOL 1 -3.301 1.365 0.488 1.00 0.00 H -ATOM 9 C4 MOL 1 -1.382 2.298 0.219 1.00 0.00 C -ATOM 10 H6 MOL 1 -1.748 3.294 0.409 1.00 0.00 H -ATOM 11 C5 MOL 1 -0.036 2.102 -0.064 1.00 0.00 C -ATOM 12 H7 MOL 1 0.633 2.944 -0.090 1.00 0.00 H -ATOM 13 C6 MOL 1 0.455 0.826 -0.311 1.00 0.00 C -ATOM 14 C7 MOL 1 -0.433 -0.252 -0.263 1.00 0.00 C -ATOM 15 H8 MOL 1 -0.020 -1.228 -0.415 1.00 0.00 H -ATOM 16 C8 MOL 1 1.914 0.613 -0.658 1.00 0.00 C -ATOM 17 H9 MOL 1 2.458 1.538 -0.510 1.00 0.00 H -ATOM 18 H10 MOL 1 1.973 0.363 -1.717 1.00 0.00 H -ATOM 19 C9 MOL 1 2.652 -0.538 0.105 1.00 0.00 C -ATOM 20 O2 MOL 1 3.682 -0.202 0.682 1.00 0.00 O -ATOM 21 O3 MOL 1 2.136 -1.657 -0.000 1.00 0.00 O +ATOM 1 C1 MOL 1 17.539 20.727 20.994 1.00 0.00 C +ATOM 2 H2 MOL 1 16.822 20.738 21.805 1.00 0.00 H +ATOM 3 H3 MOL 1 17.443 21.644 20.422 1.00 0.00 H +ATOM 4 H4 MOL 1 17.333 19.887 20.341 1.00 0.00 H +ATOM 5 O1 MOL 1 18.799 20.621 21.588 1.00 0.00 O +ATOM 6 C2 MOL 1 19.893 20.514 20.785 1.00 0.00 C +ATOM 7 C3 MOL 1 21.105 20.316 21.441 1.00 0.00 C +ATOM 8 H5 MOL 1 21.118 20.260 22.515 1.00 0.00 H +ATOM 9 C4 MOL 1 22.253 20.185 20.690 1.00 0.00 C +ATOM 10 H6 MOL 1 23.196 20.023 21.187 1.00 0.00 H +ATOM 11 C5 MOL 1 22.209 20.254 19.303 1.00 0.00 C +ATOM 12 H7 MOL 1 23.115 20.144 18.734 1.00 0.00 H +ATOM 13 C6 MOL 1 21.004 20.462 18.644 1.00 0.00 C +ATOM 14 C7 MOL 1 19.840 20.594 19.407 1.00 0.00 C +ATOM 15 H8 MOL 1 18.920 20.710 18.872 1.00 0.00 H +ATOM 16 C8 MOL 1 20.958 20.577 17.135 1.00 0.00 C +ATOM 17 H9 MOL 1 21.925 20.312 16.724 1.00 0.00 H +ATOM 18 H10 MOL 1 20.769 21.620 16.884 1.00 0.00 H +ATOM 19 C9 MOL 1 19.851 19.744 16.405 1.00 0.00 C +ATOM 20 O2 MOL 1 20.260 18.998 15.520 1.00 0.00 O +ATOM 21 O3 MOL 1 18.692 19.968 16.774 1.00 0.00 O CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/pdb/guest-s21.pdb b/input_files/cd-set2/pdb/guest-s21.pdb index 608d1c8..894ee8c 100644 --- a/input_files/cd-set2/pdb/guest-s21.pdb +++ b/input_files/cd-set2/pdb/guest-s21.pdb @@ -1,26 +1,26 @@ -ATOM 1 C1 MOL 1 -0.863 0.396 1.872 1.00 0.00 C -ATOM 2 H1 MOL 1 -0.242 1.100 2.422 1.00 0.00 H -ATOM 3 H2 MOL 1 -1.902 0.657 2.019 1.00 0.00 H -ATOM 4 H3 MOL 1 -0.690 -0.594 2.292 1.00 0.00 H -ATOM 5 C2 MOL 1 -0.552 0.430 0.369 1.00 0.00 C -ATOM 6 H4 MOL 1 -0.790 1.428 0.021 1.00 0.00 H -ATOM 7 C3 MOL 1 -1.463 -0.526 -0.412 1.00 0.00 C -ATOM 8 H5 MOL 1 -1.130 -0.578 -1.448 1.00 0.00 H -ATOM 9 H6 MOL 1 -1.393 -1.540 -0.024 1.00 0.00 H -ATOM 10 C4 MOL 1 -2.969 -0.119 -0.444 1.00 0.00 C -ATOM 11 O1 MOL 1 -3.221 1.058 -0.163 1.00 0.00 O -ATOM 12 O2 MOL 1 -3.732 -1.025 -0.779 1.00 0.00 O -ATOM 13 C5 MOL 1 0.927 0.181 0.106 1.00 0.00 C -ATOM 14 C6 MOL 1 1.732 1.179 -0.435 1.00 0.00 C -ATOM 15 H7 MOL 1 1.292 2.131 -0.674 1.00 0.00 H -ATOM 16 C7 MOL 1 3.083 0.972 -0.675 1.00 0.00 C -ATOM 17 H8 MOL 1 3.677 1.766 -1.097 1.00 0.00 H -ATOM 18 C8 MOL 1 3.666 -0.246 -0.377 1.00 0.00 C -ATOM 19 H9 MOL 1 4.714 -0.411 -0.562 1.00 0.00 H -ATOM 20 C9 MOL 1 2.879 -1.254 0.162 1.00 0.00 C -ATOM 21 H10 MOL 1 3.317 -2.210 0.396 1.00 0.00 H -ATOM 22 C10 MOL 1 1.533 -1.042 0.398 1.00 0.00 C -ATOM 23 H11 MOL 1 0.939 -1.839 0.810 1.00 0.00 H +ATOM 1 C1 MOL 1 20.093 21.329 16.220 1.00 0.00 C +ATOM 2 H1 MOL 1 20.905 22.040 16.356 1.00 0.00 H +ATOM 3 H2 MOL 1 20.059 21.030 15.182 1.00 0.00 H +ATOM 4 H3 MOL 1 19.163 21.840 16.466 1.00 0.00 H +ATOM 5 C2 MOL 1 20.293 20.079 17.089 1.00 0.00 C +ATOM 6 H4 MOL 1 21.209 19.607 16.756 1.00 0.00 H +ATOM 7 C3 MOL 1 19.174 19.055 16.860 1.00 0.00 C +ATOM 8 H5 MOL 1 19.271 18.245 17.583 1.00 0.00 H +ATOM 9 H6 MOL 1 18.195 19.496 17.035 1.00 0.00 H +ATOM 10 C4 MOL 1 19.167 18.395 15.446 1.00 0.00 C +ATOM 11 O1 MOL 1 20.216 18.482 14.799 1.00 0.00 O +ATOM 12 O2 MOL 1 18.111 17.835 15.153 1.00 0.00 O +ATOM 13 C5 MOL 1 20.462 20.449 18.557 1.00 0.00 C +ATOM 14 C6 MOL 1 21.666 20.221 19.215 1.00 0.00 C +ATOM 15 H7 MOL 1 22.479 19.770 18.673 1.00 0.00 H +ATOM 16 C7 MOL 1 21.840 20.557 20.550 1.00 0.00 C +ATOM 17 H8 MOL 1 22.786 20.365 21.029 1.00 0.00 H +ATOM 18 C8 MOL 1 20.807 21.135 21.264 1.00 0.00 C +ATOM 19 H9 MOL 1 20.937 21.398 22.300 1.00 0.00 H +ATOM 20 C9 MOL 1 19.597 21.369 20.625 1.00 0.00 C +ATOM 21 H10 MOL 1 18.781 21.815 21.169 1.00 0.00 H +ATOM 22 C10 MOL 1 19.430 21.031 19.295 1.00 0.00 C +ATOM 23 H11 MOL 1 18.481 21.214 18.820 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 diff --git a/input_files/cd-set2/sd/guest-1.sd b/input_files/cd-set2/sd/guest-1.sd index 0828843..be82e00 100644 --- a/input_files/cd-set2/sd/guest-1.sd +++ b/input_files/cd-set2/sd/guest-1.sd @@ -2,29 +2,29 @@ -ISIS- 3D 23 22 0 0 0 0 0 0 0 0 0 - -3.7160 -0.3400 -0.0000 N 0 0 0 0 0 - -3.7470 -0.9390 -0.8140 H 0 0 0 0 0 - -4.5610 0.2150 0.0000 H 0 0 0 0 0 - -3.7470 -0.9390 0.8140 H 0 0 0 0 0 - -2.4660 0.5250 0.0000 C 0 0 0 0 0 - -2.5350 1.1480 0.8800 H 0 0 0 0 0 - -2.5350 1.1480 -0.8800 H 0 0 0 0 0 - -1.2190 -0.3470 -0.0000 C 0 0 0 0 0 - -1.2250 -0.9910 0.8760 H 0 0 0 0 0 - -1.2250 -0.9910 -0.8760 H 0 0 0 0 0 - 0.0560 0.5070 -0.0000 C 0 0 0 0 0 - 0.0540 1.1550 0.8730 H 0 0 0 0 0 - 0.0540 1.1550 -0.8730 H 0 0 0 0 0 - 1.3260 -0.3470 0.0000 C 0 0 0 0 0 - 1.3230 -0.9980 0.8720 H 0 0 0 0 0 - 1.3230 -0.9980 -0.8720 H 0 0 0 0 0 - 2.6040 0.4950 -0.0000 C 0 0 0 0 0 - 2.6060 1.1460 0.8710 H 0 0 0 0 0 - 2.6060 1.1460 -0.8710 H 0 0 0 0 0 - 3.8710 -0.3590 0.0000 C 0 0 0 0 0 - 3.9160 -0.9960 0.8780 H 0 0 0 0 0 - 4.7580 0.2650 0.0000 H 0 0 0 0 0 - 3.9160 -0.9960 -0.8780 H 0 0 0 0 0 + 18.2707 19.8880 14.5448 N 0 0 0 0 0 + 18.8638 19.0943 14.3433 H 0 0 0 0 0 + 18.1416 20.3968 13.6808 H 0 0 0 0 0 + 17.3681 19.5252 14.8205 H 0 0 0 0 0 + 18.8701 20.7605 15.6358 C 0 0 0 0 0 + 18.1910 21.5917 15.7590 H 0 0 0 0 0 + 19.8080 21.1260 15.2431 H 0 0 0 0 0 + 19.0478 19.9587 16.9167 C 0 0 0 0 0 + 18.0852 19.5696 17.2393 H 0 0 0 0 0 + 19.6948 19.1060 16.7258 H 0 0 0 0 0 + 19.6524 20.8213 18.0327 C 0 0 0 0 0 + 19.0067 21.6769 18.2147 H 0 0 0 0 0 + 20.6108 21.2148 17.7029 H 0 0 0 0 0 + 19.8416 20.0376 19.3335 C 0 0 0 0 0 + 18.8819 19.6408 19.6585 H 0 0 0 0 0 + 20.4841 19.1792 19.1473 H 0 0 0 0 0 + 20.4442 20.8887 20.4536 C 0 0 0 0 0 + 19.8023 21.7468 20.6385 H 0 0 0 0 0 + 21.4027 21.2858 20.1279 H 0 0 0 0 0 + 20.6325 20.1049 21.7516 C 0 0 0 0 0 + 19.6856 19.7247 22.1224 H 0 0 0 0 0 + 21.0603 20.7338 22.5246 H 0 0 0 0 0 + 21.2989 19.2600 21.6077 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-10.sd b/input_files/cd-set2/sd/guest-10.sd index 5ba4b6a..0f36b62 100644 --- a/input_files/cd-set2/sd/guest-10.sd +++ b/input_files/cd-set2/sd/guest-10.sd @@ -2,26 +2,26 @@ -ISIS- 3D 20 20 0 0 0 0 0 0 0 0 0 - -2.7660 -0.1690 -0.1800 C 0 0 0 0 0 - -3.6370 0.5110 -0.7180 O 0 0 0 0 0 - -2.6100 -1.3950 -0.1770 O 0 0 0 0 0 - -1.7330 0.6360 0.6770 C 0 0 0 0 0 - -1.9260 0.3680 1.7160 H 0 0 0 0 0 - -1.9380 1.6950 0.5730 H 0 0 0 0 0 - -0.2720 0.3720 0.3840 C 0 0 0 0 0 - 0.2640 -0.9200 0.4110 C 0 0 0 0 0 - -0.4040 -1.7400 0.5870 H 0 0 0 0 0 - 1.6060 -1.1380 0.1730 C 0 0 0 0 0 - 1.9860 -2.1470 0.1970 H 0 0 0 0 0 - 2.4800 -0.0860 -0.1060 C 0 0 0 0 0 - 1.9520 1.1910 -0.1400 C 0 0 0 0 0 - 2.5930 2.0300 -0.3580 H 0 0 0 0 0 - 0.5990 1.4130 0.1020 C 0 0 0 0 0 - 0.2210 2.4210 0.0660 H 0 0 0 0 0 - 3.9460 -0.3480 -0.3690 C 0 0 0 0 0 - 4.4860 0.5780 -0.5420 H 0 0 0 0 0 - 4.4190 -0.8530 0.4700 H 0 0 0 0 0 - 4.0880 -0.9780 -1.2440 H 0 0 0 0 0 + 19.9133 21.0997 14.7621 C 0 0 0 0 0 + 20.7404 21.3805 13.8975 O 0 0 0 0 0 + 19.0844 20.1836 14.7950 O 0 0 0 0 0 + 19.8650 22.0855 15.9768 C 0 0 0 0 0 + 18.9143 22.6137 15.9017 H 0 0 0 0 0 + 20.6531 22.8209 15.8654 H 0 0 0 0 0 + 19.9497 21.4571 17.3509 C 0 0 0 0 0 + 19.0711 20.4461 17.7550 C 0 0 0 0 0 + 18.3633 20.0767 17.0394 H 0 0 0 0 0 + 19.1426 19.9074 19.0238 C 0 0 0 0 0 + 18.4531 19.1262 19.3018 H 0 0 0 0 0 + 20.0903 20.3432 19.9514 C 0 0 0 0 0 + 20.9641 21.3372 19.5527 C 0 0 0 0 0 + 21.7148 21.6970 20.2379 H 0 0 0 0 0 + 20.8920 21.8833 18.2740 C 0 0 0 0 0 + 21.5898 22.6555 17.9963 H 0 0 0 0 0 + 20.1545 19.7354 21.3347 C 0 0 0 0 0 + 20.9277 20.2051 21.9350 H 0 0 0 0 0 + 19.2119 19.8480 21.8653 H 0 0 0 0 0 + 20.3738 18.6710 21.2930 H 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-11.sd b/input_files/cd-set2/sd/guest-11.sd index 6c044dd..0e2fb15 100644 --- a/input_files/cd-set2/sd/guest-11.sd +++ b/input_files/cd-set2/sd/guest-11.sd @@ -2,27 +2,27 @@ -ISIS- 3D 21 21 0 0 0 0 0 0 0 0 0 - -3.1350 -0.3520 0.1800 C 0 0 0 0 0 - -2.8540 -1.5510 0.0710 O 0 0 0 0 0 - -4.0680 0.1840 0.7740 O 0 0 0 0 0 - -2.1990 0.6270 -0.6030 C 0 0 0 0 0 - -2.5020 1.6460 -0.3900 H 0 0 0 0 0 - -2.3930 0.4490 -1.6620 H 0 0 0 0 0 - -0.7110 0.4820 -0.3590 C 0 0 0 0 0 - -0.0610 -0.7450 -0.4440 C 0 0 0 0 0 - -0.6550 -1.6170 -0.6330 H 0 0 0 0 0 - 1.3090 -0.8610 -0.2490 C 0 0 0 0 0 - 1.7600 -1.8330 -0.3220 H 0 0 0 0 0 - 2.0680 0.2620 0.0410 C 0 0 0 0 0 - 3.4190 0.2520 0.2460 O 0 0 0 0 0 - 4.0930 -0.9640 0.2280 C 0 0 0 0 0 - 5.1320 -0.7440 0.4390 H 0 0 0 0 0 - 4.0280 -1.4490 -0.7420 H 0 0 0 0 0 - 3.7160 -1.6460 0.9850 H 0 0 0 0 0 - 1.4430 1.4940 0.1370 C 0 0 0 0 0 - 2.0350 2.3610 0.3690 H 0 0 0 0 0 - 0.0760 1.5910 -0.0620 C 0 0 0 0 0 - -0.3900 2.5580 0.0210 H 0 0 0 0 0 + 19.0309 18.2776 15.2915 C 0 0 0 0 0 + 19.8839 17.4206 15.5494 O 0 0 0 0 0 + 18.0465 18.2087 14.5588 O 0 0 0 0 0 + 19.2710 19.6773 15.9478 C 0 0 0 0 0 + 18.4383 20.3266 15.7016 H 0 0 0 0 0 + 20.1558 20.0916 15.4617 H 0 0 0 0 0 + 19.4971 19.6934 17.4455 C 0 0 0 0 0 + 20.4299 18.8673 18.0643 C 0 0 0 0 0 + 20.9582 18.1607 17.4556 H 0 0 0 0 0 + 20.6508 18.9128 19.4345 C 0 0 0 0 0 + 21.3799 18.2500 19.8618 H 0 0 0 0 0 + 19.9328 19.7957 20.2260 C 0 0 0 0 0 + 20.0794 19.9178 21.5791 O 0 0 0 0 0 + 20.9589 19.0674 22.2398 C 0 0 0 0 0 + 20.8961 19.3155 23.2920 H 0 0 0 0 0 + 21.9839 19.2071 21.9080 H 0 0 0 0 0 + 20.6883 18.0237 22.1067 H 0 0 0 0 0 + 18.9942 20.6242 19.6343 C 0 0 0 0 0 + 18.4349 21.3023 20.2534 H 0 0 0 0 0 + 18.7882 20.5660 18.2661 C 0 0 0 0 0 + 18.0509 21.2165 17.8274 H 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-12.sd b/input_files/cd-set2/sd/guest-12.sd index 1d64ffb..605f2f9 100644 --- a/input_files/cd-set2/sd/guest-12.sd +++ b/input_files/cd-set2/sd/guest-12.sd @@ -2,29 +2,29 @@ -ISIS- 3D 23 23 0 0 0 0 0 0 0 0 0 - 3.1430 0.4070 -0.0590 C 0 0 0 0 0 - 2.3580 1.3640 -0.1060 O 0 0 0 0 0 - 4.3330 0.3610 -0.3690 O 0 0 0 0 0 - 2.5650 -0.9370 0.4790 C 0 0 0 0 0 - 3.1110 -1.1780 1.3900 H 0 0 0 0 0 - 2.8200 -1.7230 -0.2310 H 0 0 0 0 0 - 1.0650 -0.9190 0.7610 C 0 0 0 0 0 - 0.7610 -1.8010 1.3290 H 0 0 0 0 0 - 0.8490 -0.0540 1.3750 H 0 0 0 0 0 - 0.2260 -0.8400 -0.5260 C 0 0 0 0 0 - 0.2000 -1.8150 -1.0090 H 0 0 0 0 0 - 0.7210 -0.1530 -1.1990 H 0 0 0 0 0 - -1.1850 -0.3500 -0.2900 C 0 0 0 0 0 - -2.2850 -1.1970 -0.3140 C 0 0 0 0 0 - -2.1410 -2.2450 -0.5190 H 0 0 0 0 0 - -3.5670 -0.7160 -0.0810 C 0 0 0 0 0 - -4.4050 -1.3930 -0.1050 H 0 0 0 0 0 - -3.7690 0.6260 0.1810 C 0 0 0 0 0 - -4.7610 1.0030 0.3600 H 0 0 0 0 0 - -2.6760 1.4850 0.2070 C 0 0 0 0 0 - -2.8220 2.5330 0.4080 H 0 0 0 0 0 - -1.4010 1.0030 -0.0240 C 0 0 0 0 0 - -0.5500 1.6610 -0.0020 H 0 0 0 0 0 + 22.3219 22.2462 14.9267 C 0 0 0 0 0 + 21.6346 22.8802 15.7391 O 0 0 0 0 0 + 22.6536 22.5526 13.7820 O 0 0 0 0 0 + 22.8655 20.8666 15.4075 C 0 0 0 0 0 + 23.9525 20.9344 15.4100 H 0 0 0 0 0 + 22.6209 20.1239 14.6489 H 0 0 0 0 0 + 22.3686 20.4292 16.7829 C 0 0 0 0 0 + 22.9399 19.5756 17.1543 H 0 0 0 0 0 + 22.5303 21.2465 17.4740 H 0 0 0 0 0 + 20.8736 20.0664 16.7795 C 0 0 0 0 0 + 20.7343 19.0836 16.3332 H 0 0 0 0 0 + 20.3624 20.7864 16.1549 H 0 0 0 0 0 + 20.2491 20.0944 18.1564 C 0 0 0 0 0 + 19.9348 18.9387 18.8590 C 0 0 0 0 0 + 20.1286 17.9782 18.4108 H 0 0 0 0 0 + 19.3727 19.0000 20.1277 C 0 0 0 0 0 + 19.1374 18.0891 20.6532 H 0 0 0 0 0 + 19.1156 20.2241 20.7157 C 0 0 0 0 0 + 18.6783 20.2759 21.6977 H 0 0 0 0 0 + 19.4248 21.3890 20.0224 C 0 0 0 0 0 + 19.2267 22.3484 20.4701 H 0 0 0 0 0 + 19.9854 21.3247 18.7603 C 0 0 0 0 0 + 20.2307 22.2218 18.2192 H 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-2.sd b/input_files/cd-set2/sd/guest-2.sd index b40c692..d206747 100644 --- a/input_files/cd-set2/sd/guest-2.sd +++ b/input_files/cd-set2/sd/guest-2.sd @@ -2,35 +2,35 @@ -ISIS- 3D 29 28 0 0 0 0 0 0 0 0 0 - 5.1550 -0.3740 0.0000 C 0 0 0 0 0 - 5.2000 -1.0130 -0.8770 H 0 0 0 0 0 - 6.0430 0.2490 0.0000 H 0 0 0 0 0 - 5.2000 -1.0130 0.8770 H 0 0 0 0 0 - 3.8860 0.4770 -0.0000 C 0 0 0 0 0 - 3.8880 1.1290 -0.8710 H 0 0 0 0 0 - 3.8880 1.1290 0.8710 H 0 0 0 0 0 - 2.6070 -0.3630 0.0000 C 0 0 0 0 0 - 2.6060 -1.0160 -0.8710 H 0 0 0 0 0 - 2.6060 -1.0160 0.8710 H 0 0 0 0 0 - 1.3330 0.4840 -0.0000 C 0 0 0 0 0 - 1.3330 1.1350 -0.8710 H 0 0 0 0 0 - 1.3330 1.1350 0.8710 H 0 0 0 0 0 - 0.0570 -0.3600 -0.0000 C 0 0 0 0 0 - 0.0530 -1.0110 -0.8720 H 0 0 0 0 0 - 0.0530 -1.0110 0.8720 H 0 0 0 0 0 - -1.2150 0.4920 0.0000 C 0 0 0 0 0 - -1.2170 1.1410 -0.8730 H 0 0 0 0 0 - -1.2170 1.1410 0.8730 H 0 0 0 0 0 - -2.4880 -0.3630 -0.0000 C 0 0 0 0 0 - -2.4940 -1.0070 -0.8760 H 0 0 0 0 0 - -2.4940 -1.0070 0.8760 H 0 0 0 0 0 - -3.7360 0.5080 0.0000 C 0 0 0 0 0 - -3.8060 1.1310 -0.8800 H 0 0 0 0 0 - -3.8060 1.1310 0.8800 H 0 0 0 0 0 - -4.9850 -0.3580 0.0000 N 0 0 0 0 0 - -5.0150 -0.9580 -0.8140 H 0 0 0 0 0 - -5.8320 0.1950 0.0000 H 0 0 0 0 0 - -5.0150 -0.9580 0.8140 H 0 0 0 0 0 + 19.9340 20.8145 22.6083 C 0 0 0 0 0 + 20.9775 20.5694 22.7829 H 0 0 0 0 0 + 19.6532 21.5857 23.3175 H 0 0 0 0 0 + 19.3449 19.9299 22.8320 H 0 0 0 0 0 + 19.7083 21.2806 21.1708 C 0 0 0 0 0 + 20.2841 22.1858 20.9896 H 0 0 0 0 0 + 18.6627 21.5507 21.0383 H 0 0 0 0 0 + 20.0920 20.2214 20.1353 C 0 0 0 0 0 + 21.1379 19.9506 20.2689 H 0 0 0 0 0 + 19.5165 19.3155 20.3176 H 0 0 0 0 0 + 19.8680 20.6827 18.6939 C 0 0 0 0 0 + 20.4443 21.5865 18.5111 H 0 0 0 0 0 + 18.8229 20.9514 18.5598 H 0 0 0 0 0 + 20.2530 19.6205 17.6623 C 0 0 0 0 0 + 21.2993 19.3512 17.7925 H 0 0 0 0 0 + 19.6760 18.7154 17.8413 H 0 0 0 0 0 + 20.0271 20.0868 16.2217 C 0 0 0 0 0 + 20.6061 20.9891 16.0373 H 0 0 0 0 0 + 18.9810 20.3526 16.0861 H 0 0 0 0 0 + 20.4159 19.0155 15.1956 C 0 0 0 0 0 + 21.4635 18.7534 15.3221 H 0 0 0 0 0 + 19.8328 18.1148 15.3711 H 0 0 0 0 0 + 20.1816 19.5046 13.7736 C 0 0 0 0 0 + 20.7808 20.3699 13.5295 H 0 0 0 0 0 + 19.1427 19.7283 13.5787 H 0 0 0 0 0 + 20.5728 18.4290 12.7736 N 0 0 0 0 0 + 21.5484 18.1783 12.8678 H 0 0 0 0 0 + 20.4275 18.7266 11.8177 H 0 0 0 0 0 + 20.0331 17.5848 12.9133 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-3.sd b/input_files/cd-set2/sd/guest-3.sd index 1dad260..fab83a7 100644 --- a/input_files/cd-set2/sd/guest-3.sd +++ b/input_files/cd-set2/sd/guest-3.sd @@ -2,22 +2,22 @@ -ISIS- 3D 16 16 0 0 0 0 0 0 0 0 0 - 1.4680 0.7940 0.0590 C 0 0 0 0 0 - 2.1400 1.2440 -0.6620 H 0 0 0 0 0 - 1.7840 1.1400 1.0380 H 0 0 0 0 0 - 1.4940 -0.7600 0.0050 C 0 0 0 0 0 - 2.0890 -1.1240 -0.8240 H 0 0 0 0 0 - 1.9400 -1.1640 0.9070 H 0 0 0 0 0 - 0.0220 -1.2020 -0.1290 C 0 0 0 0 0 - -0.2060 -2.1070 0.4220 H 0 0 0 0 0 - -0.2370 -1.3800 -1.1680 H 0 0 0 0 0 - -0.7880 -0.0030 0.3500 C 0 0 0 0 0 - -0.7810 0.0270 1.4400 H 0 0 0 0 0 - 0.0040 1.1860 -0.1930 C 0 0 0 0 0 - -0.1990 1.2660 -1.2580 H 0 0 0 0 0 - -0.2680 2.1320 0.2670 H 0 0 0 0 0 - -2.1070 -0.0940 -0.1160 O 0 0 0 0 0 - -2.6110 0.6360 0.2150 H 0 0 0 0 0 + 19.9277 20.3016 19.7070 C 0 0 0 0 0 + 20.7617 20.2188 20.3936 H 0 0 0 0 0 + 19.0876 20.6794 20.2811 H 0 0 0 0 0 + 19.5608 18.9397 19.0520 C 0 0 0 0 0 + 20.2770 18.1665 19.3031 H 0 0 0 0 0 + 18.5960 18.5951 19.4071 H 0 0 0 0 0 + 19.5296 19.1979 17.5313 C 0 0 0 0 0 + 18.7487 18.6483 17.0188 H 0 0 0 0 0 + 20.4744 18.9252 17.0717 H 0 0 0 0 0 + 19.3698 20.7078 17.3977 C 0 0 0 0 0 + 18.3291 20.9794 17.5767 H 0 0 0 0 0 + 20.2354 21.2472 18.5359 C 0 0 0 0 0 + 21.2764 21.1652 18.2335 H 0 0 0 0 0 + 20.0405 22.2903 18.7692 H 0 0 0 0 0 + 19.7572 21.1228 16.1159 O 0 0 0 0 0 + 19.6217 22.0560 16.0306 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-4.sd b/input_files/cd-set2/sd/guest-4.sd index 4382210..6d270fe 100644 --- a/input_files/cd-set2/sd/guest-4.sd +++ b/input_files/cd-set2/sd/guest-4.sd @@ -2,28 +2,28 @@ -ISIS- 3D 22 22 0 0 0 0 0 0 0 0 0 - -2.1710 -0.2780 1.0310 C 0 0 0 0 0 - -1.4070 -0.4630 1.7810 H 0 0 0 0 0 - -2.8200 0.5040 1.4150 H 0 0 0 0 0 - -2.7650 -1.1830 0.9360 H 0 0 0 0 0 - -1.5700 0.1290 -0.3200 C 0 0 0 0 0 - -2.4060 0.3130 -0.9900 H 0 0 0 0 0 - -0.7290 -0.9970 -0.9380 C 0 0 0 0 0 - -1.3230 -1.9030 -1.0170 H 0 0 0 0 0 - -0.4750 -0.7150 -1.9560 H 0 0 0 0 0 - 0.5660 -1.2920 -0.1600 C 0 0 0 0 0 - 1.2840 -1.7640 -0.8210 H 0 0 0 0 0 - 0.3790 -1.9970 0.6440 H 0 0 0 0 0 - 1.2260 -0.0280 0.4090 C 0 0 0 0 0 - 0.9350 0.0950 1.4520 H 0 0 0 0 0 - 0.7800 1.2120 -0.3570 C 0 0 0 0 0 - 1.0610 1.0920 -1.4000 H 0 0 0 0 0 - 1.3140 2.0870 0.0070 H 0 0 0 0 0 - -0.7350 1.4380 -0.2200 C 0 0 0 0 0 - -1.0530 2.1400 -0.9850 H 0 0 0 0 0 - -0.9370 1.9210 0.7330 H 0 0 0 0 0 - 2.6200 -0.2180 0.3440 O 0 0 0 0 0 - 3.0560 0.5070 0.7700 H 0 0 0 0 0 + 20.4867 20.4741 20.8713 C 0 0 0 0 0 + 20.5710 21.4978 20.5172 H 0 0 0 0 0 + 19.7139 20.4574 21.6346 H 0 0 0 0 0 + 21.4274 20.2122 21.3481 H 0 0 0 0 0 + 20.1535 19.4951 19.7388 C 0 0 0 0 0 + 20.0680 18.5111 20.1929 H 0 0 0 0 0 + 21.2765 19.4198 18.6946 C 0 0 0 0 0 + 22.2170 19.1723 19.1785 H 0 0 0 0 0 + 21.0609 18.5967 18.0190 H 0 0 0 0 0 + 21.4391 20.7130 17.8757 C 0 0 0 0 0 + 21.9211 20.4838 16.9320 H 0 0 0 0 0 + 22.0888 21.4143 18.3900 H 0 0 0 0 0 + 20.1007 21.3935 17.5554 C 0 0 0 0 0 + 19.9132 22.1846 18.2811 H 0 0 0 0 0 + 18.9500 20.3968 17.6328 C 0 0 0 0 0 + 19.1350 19.6010 16.9161 H 0 0 0 0 0 + 18.0216 20.8752 17.3288 H 0 0 0 0 0 + 18.7971 19.8299 19.0542 C 0 0 0 0 0 + 18.1750 18.9410 19.0095 H 0 0 0 0 0 + 18.2534 20.5462 19.6654 H 0 0 0 0 0 + 20.2188 21.9679 16.2750 O 0 0 0 0 0 + 19.4402 22.4725 16.0841 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-5.sd b/input_files/cd-set2/sd/guest-5.sd index 3bbaa1a..c66db16 100644 --- a/input_files/cd-set2/sd/guest-5.sd +++ b/input_files/cd-set2/sd/guest-5.sd @@ -2,28 +2,28 @@ -ISIS- 3D 22 22 0 0 0 0 0 0 0 0 0 - 1.8710 -0.7230 -0.1910 C 0 0 0 0 0 - 2.5200 -1.1990 0.5400 H 0 0 0 0 0 - 2.3860 -0.8120 -1.1450 H 0 0 0 0 0 - 1.7550 0.7650 0.1800 C 0 0 0 0 0 - 1.7250 0.8670 1.2630 H 0 0 0 0 0 - 2.6710 1.2570 -0.1340 H 0 0 0 0 0 - 0.5510 1.5170 -0.4020 C 0 0 0 0 0 - 0.3820 1.2220 -1.4370 H 0 0 0 0 0 - 0.7900 2.5760 -0.4400 H 0 0 0 0 0 - -0.7300 1.3680 0.4320 C 0 0 0 0 0 - -0.4930 1.6240 1.4620 H 0 0 0 0 0 - -1.4680 2.0910 0.0950 H 0 0 0 0 0 - -1.4170 -0.0000 0.4190 C 0 0 0 0 0 - -2.1990 0.0320 1.1680 H 0 0 0 0 0 - -0.5190 -1.2000 0.7530 C 0 0 0 0 0 - -0.0670 -1.0520 1.7310 H 0 0 0 0 0 - -1.1760 -2.0590 0.8420 H 0 0 0 0 0 - 0.5600 -1.5210 -0.2910 C 0 0 0 0 0 - 0.8100 -2.5760 -0.2190 H 0 0 0 0 0 - 0.1350 -1.4050 -1.2830 H 0 0 0 0 0 - -2.1130 -0.2130 -0.7900 O 0 0 0 0 0 - -1.5320 -0.0900 -1.5260 H 0 0 0 0 0 + 20.5654 20.2102 20.3372 C 0 0 0 0 0 + 20.0987 19.6871 21.1683 H 0 0 0 0 0 + 21.5452 20.5182 20.6954 H 0 0 0 0 0 + 19.7244 21.4621 20.0363 C 0 0 0 0 0 + 18.6695 21.2302 20.1686 H 0 0 0 0 0 + 19.9564 22.2066 20.7924 H 0 0 0 0 0 + 19.9042 22.0812 18.6441 C 0 0 0 0 0 + 20.9555 22.0771 18.3586 H 0 0 0 0 0 + 19.6233 23.1294 18.6927 H 0 0 0 0 0 + 19.0344 21.4254 17.5615 C 0 0 0 0 0 + 18.0074 21.4089 17.9188 H 0 0 0 0 0 + 19.0415 22.0431 16.6674 H 0 0 0 0 0 + 19.4163 20.0099 17.1208 C 0 0 0 0 0 + 18.6200 19.6532 16.4789 H 0 0 0 0 0 + 19.5825 18.9825 18.2498 C 0 0 0 0 0 + 18.6616 18.9261 18.8256 H 0 0 0 0 0 + 19.7074 18.0173 17.7698 H 0 0 0 0 0 + 20.7805 19.2199 19.1802 C 0 0 0 0 0 + 21.0790 18.2685 19.6118 H 0 0 0 0 0 + 21.6322 19.5321 18.5841 H 0 0 0 0 0 + 20.5501 20.0227 16.2806 O 0 0 0 0 0 + 21.2633 20.4776 16.7034 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-6.sd b/input_files/cd-set2/sd/guest-6.sd index b86e555..58fa32b 100644 --- a/input_files/cd-set2/sd/guest-6.sd +++ b/input_files/cd-set2/sd/guest-6.sd @@ -2,22 +2,22 @@ -ISIS- 3D 16 15 0 0 0 0 0 0 0 0 0 - -1.8730 0.0870 -0.0000 C 0 0 0 0 0 - -1.8110 1.3200 -0.0000 O 0 0 0 0 0 - -2.8630 -0.6490 0.0000 O 0 0 0 0 0 - -0.5120 -0.6710 -0.0000 C 0 0 0 0 0 - -0.5050 -1.3320 -0.8670 H 0 0 0 0 0 - -0.5050 -1.3320 0.8670 H 0 0 0 0 0 - 0.7300 0.2150 0.0000 C 0 0 0 0 0 - 0.6970 0.8720 -0.8650 H 0 0 0 0 0 - 0.6970 0.8720 0.8650 H 0 0 0 0 0 - 2.0450 -0.5700 -0.0000 C 0 0 0 0 0 - 2.0790 -1.2260 -0.8700 H 0 0 0 0 0 - 2.0790 -1.2260 0.8700 H 0 0 0 0 0 - 3.2850 0.3260 0.0000 C 0 0 0 0 0 - 3.3000 0.9700 -0.8760 H 0 0 0 0 0 - 4.2050 -0.2550 -0.0000 H 0 0 0 0 0 - 3.3000 0.9700 0.8760 H 0 0 0 0 0 + 19.1961 20.1234 16.4881 C 0 0 0 0 0 + 19.9621 21.0584 16.2367 O 0 0 0 0 0 + 18.6169 19.3543 15.7168 O 0 0 0 0 0 + 18.9044 19.8582 17.9952 C 0 0 0 0 0 + 19.1737 18.8226 18.2039 H 0 0 0 0 0 + 17.8242 19.9092 18.1338 H 0 0 0 0 0 + 19.6081 20.7951 18.9722 C 0 0 0 0 0 + 20.6810 20.7367 18.8094 H 0 0 0 0 0 + 19.3346 21.8208 18.7395 H 0 0 0 0 0 + 19.2939 20.4996 20.4417 C 0 0 0 0 0 + 19.5720 19.4718 20.6754 H 0 0 0 0 0 + 18.2179 20.5621 20.6051 H 0 0 0 0 0 + 20.0035 21.4435 21.4143 C 0 0 0 0 0 + 21.0830 21.3791 21.3016 H 0 0 0 0 0 + 19.7641 21.2130 22.4504 H 0 0 0 0 0 + 19.7195 22.4770 21.2308 H 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-7.sd b/input_files/cd-set2/sd/guest-7.sd index 5c8b08f..34c5c59 100644 --- a/input_files/cd-set2/sd/guest-7.sd +++ b/input_files/cd-set2/sd/guest-7.sd @@ -2,28 +2,28 @@ -ISIS- 3D 22 21 0 0 0 0 0 0 0 0 0 - -3.0850 0.1160 -0.0000 C 0 0 0 0 0 - -3.0120 1.3480 0.0000 O 0 0 0 0 0 - -4.0820 -0.6120 -0.0000 O 0 0 0 0 0 - -1.7320 -0.6550 0.0000 C 0 0 0 0 0 - -1.7300 -1.3150 -0.8670 H 0 0 0 0 0 - -1.7300 -1.3150 0.8670 H 0 0 0 0 0 - -0.4830 0.2210 -0.0000 C 0 0 0 0 0 - -0.5110 0.8780 -0.8650 H 0 0 0 0 0 - -0.5110 0.8780 0.8650 H 0 0 0 0 0 - 0.8250 -0.5760 0.0000 C 0 0 0 0 0 - 0.8530 -1.2320 -0.8700 H 0 0 0 0 0 - 0.8530 -1.2320 0.8700 H 0 0 0 0 0 - 2.0780 0.3030 -0.0000 C 0 0 0 0 0 - 2.0570 0.9580 -0.8700 H 0 0 0 0 0 - 2.0570 0.9590 0.8700 H 0 0 0 0 0 - 3.3870 -0.4890 0.0000 C 0 0 0 0 0 - 3.4130 -1.1420 -0.8700 H 0 0 0 0 0 - 3.4130 -1.1420 0.8700 H 0 0 0 0 0 - 4.6320 0.4000 -0.0000 C 0 0 0 0 0 - 4.6530 1.0430 -0.8770 H 0 0 0 0 0 - 5.5450 -0.1900 0.0000 H 0 0 0 0 0 - 4.6530 1.0430 0.8760 H 0 0 0 0 0 + 19.5503 20.6963 14.6319 C 0 0 0 0 0 + 20.3563 21.6169 14.4707 O 0 0 0 0 0 + 18.8726 20.0901 13.7968 O 0 0 0 0 0 + 19.3413 20.2112 16.0968 C 0 0 0 0 0 + 19.5575 19.1436 16.1234 H 0 0 0 0 0 + 18.2790 20.2978 16.3232 H 0 0 0 0 0 + 20.1672 20.9438 17.1497 C 0 0 0 0 0 + 21.2207 20.8546 16.8988 H 0 0 0 0 0 + 19.9451 22.0062 17.0981 H 0 0 0 0 0 + 19.9321 20.4365 18.5757 C 0 0 0 0 0 + 20.1585 19.3716 18.6265 H 0 0 0 0 0 + 18.8756 20.5298 18.8270 H 0 0 0 0 0 + 20.7607 21.1716 19.6319 C 0 0 0 0 0 + 21.8181 21.0781 19.3876 H 0 0 0 0 0 + 20.5358 22.2371 19.5879 H 0 0 0 0 0 + 20.5290 20.6681 21.0579 C 0 0 0 0 0 + 20.7569 19.6052 21.1062 H 0 0 0 0 0 + 19.4740 20.7635 21.3067 H 0 0 0 0 0 + 21.3624 21.4101 22.1044 C 0 0 0 0 0 + 22.4261 21.3057 21.9026 H 0 0 0 0 0 + 21.1766 21.0310 23.1061 H 0 0 0 0 0 + 21.1336 22.4726 22.1046 H 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-8.sd b/input_files/cd-set2/sd/guest-8.sd index 4e5ad36..e0acbb8 100644 --- a/input_files/cd-set2/sd/guest-8.sd +++ b/input_files/cd-set2/sd/guest-8.sd @@ -2,20 +2,20 @@ -ISIS- 3D 14 14 0 0 0 0 0 0 0 0 0 - -2.5190 0.0000 0.0000 C 0 0 0 0 0 - -3.5980 0.0000 0.0000 H 0 0 0 0 0 - -1.8200 -1.1980 0.0000 C 0 0 0 0 0 - -2.3570 -2.1330 0.0000 H 0 0 0 0 0 - -0.4330 -1.1940 -0.0000 C 0 0 0 0 0 - 0.1270 -2.1100 -0.0000 H 0 0 0 0 0 - 0.2790 0.0000 0.0000 C 0 0 0 0 0 - -0.4330 1.1940 -0.0000 C 0 0 0 0 0 - 0.1270 2.1100 -0.0000 H 0 0 0 0 0 - -1.8200 1.1980 -0.0000 C 0 0 0 0 0 - -2.3570 2.1330 -0.0000 H 0 0 0 0 0 - 1.8270 0.0000 0.0000 C 0 0 0 0 0 - 2.3480 1.1160 0.0000 O 0 0 0 0 0 - 2.3480 -1.1160 -0.0000 O 0 0 0 0 0 + 20.0228 19.8358 19.7882 C 0 0 0 0 0 + 20.2579 19.7588 20.8384 H 0 0 0 0 0 + 20.5318 18.9112 18.8882 C 0 0 0 0 0 + 21.1649 18.1123 19.2396 H 0 0 0 0 0 + 20.2273 19.0135 17.5389 C 0 0 0 0 0 + 20.6109 18.3084 16.8260 H 0 0 0 0 0 + 19.4130 20.0356 17.0647 C 0 0 0 0 0 + 18.9090 20.9560 17.9766 C 0 0 0 0 0 + 18.2813 21.7411 17.5994 H 0 0 0 0 0 + 19.2091 20.8602 19.3273 C 0 0 0 0 0 + 18.8100 21.5825 20.0214 H 0 0 0 0 0 + 19.0756 20.1461 15.5580 C 0 0 0 0 0 + 18.3460 21.0911 15.2554 O 0 0 0 0 0 + 19.5781 19.2755 14.8463 O 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 10 2 0 0 0 diff --git a/input_files/cd-set2/sd/guest-9.sd b/input_files/cd-set2/sd/guest-9.sd index cd8ccf8..a28ea94 100644 --- a/input_files/cd-set2/sd/guest-9.sd +++ b/input_files/cd-set2/sd/guest-9.sd @@ -2,23 +2,23 @@ -ISIS- 3D 17 17 0 0 0 0 0 0 0 0 0 - -2.3140 0.0750 -0.1180 C 0 0 0 0 0 - -2.2380 1.3070 -0.1570 O 0 0 0 0 0 - -3.1590 -0.6770 -0.5970 O 0 0 0 0 0 - -1.1940 -0.6340 0.7170 C 0 0 0 0 0 - -1.3420 -1.7060 0.6630 H 0 0 0 0 0 - -1.3520 -0.3340 1.7530 H 0 0 0 0 0 - 0.2330 -0.3000 0.3390 C 0 0 0 0 0 - 1.1460 -1.3080 0.0510 C 0 0 0 0 0 - 0.8180 -2.3340 0.0730 H 0 0 0 0 0 - 2.4680 -1.0250 -0.2660 C 0 0 0 0 0 - 3.1490 -1.8300 -0.4870 H 0 0 0 0 0 - 2.9070 0.2850 -0.3010 C 0 0 0 0 0 - 3.9310 0.5130 -0.5460 H 0 0 0 0 0 - 2.0060 1.3050 -0.0210 C 0 0 0 0 0 - 2.3320 2.3310 -0.0540 H 0 0 0 0 0 - 0.6900 1.0200 0.2930 C 0 0 0 0 0 - -0.0180 1.8050 0.4730 H 0 0 0 0 0 + 18.8652 21.1011 15.3777 C 0 0 0 0 0 + 19.2178 22.2603 15.6166 O 0 0 0 0 0 + 18.8053 20.5014 14.3074 O 0 0 0 0 0 + 18.3643 20.2893 16.6204 C 0 0 0 0 0 + 18.1061 19.2861 16.3029 H 0 0 0 0 0 + 17.4454 20.7746 16.9496 H 0 0 0 0 0 + 19.3120 20.2196 17.7985 C 0 0 0 0 0 + 19.6729 18.9948 18.3483 C 0 0 0 0 0 + 19.2904 18.0894 17.9071 H 0 0 0 0 0 + 20.5148 18.9100 19.4492 C 0 0 0 0 0 + 20.7771 17.9445 19.8487 H 0 0 0 0 0 + 21.0169 20.0603 20.0278 C 0 0 0 0 0 + 21.6706 20.0031 20.8822 H 0 0 0 0 0 + 20.6705 21.2926 19.4874 C 0 0 0 0 0 + 21.0621 22.1968 19.9222 H 0 0 0 0 0 + 19.8330 21.3736 18.3902 C 0 0 0 0 0 + 19.5928 22.3199 17.9466 H 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-s13.sd b/input_files/cd-set2/sd/guest-s13.sd index d959e34..5a34358 100644 --- a/input_files/cd-set2/sd/guest-s13.sd +++ b/input_files/cd-set2/sd/guest-s13.sd @@ -2,32 +2,32 @@ -ISIS- 3D 26 25 0 0 0 0 0 0 0 0 0 - 4.2190 -0.2200 0.1490 C 0 0 0 0 0 - 5.0620 0.4080 -0.1160 H 0 0 0 0 0 - 4.2750 -0.4180 1.2140 H 0 0 0 0 0 - 4.3340 -1.1650 -0.3730 H 0 0 0 0 0 - 2.8990 0.4580 -0.2200 C 0 0 0 0 0 - 2.8880 0.6730 -1.2860 H 0 0 0 0 0 - 2.8310 1.4170 0.2890 H 0 0 0 0 0 - 1.6800 -0.3950 0.1380 C 0 0 0 0 0 - 1.7490 -1.3550 -0.3680 H 0 0 0 0 0 - 1.6860 -0.6070 1.2040 H 0 0 0 0 0 - 0.3540 0.2730 -0.2380 C 0 0 0 0 0 - 0.3380 0.4650 -1.3090 H 0 0 0 0 0 - 0.3120 1.2440 0.2570 H 0 0 0 0 0 - -0.8580 -0.5850 0.1460 C 0 0 0 0 0 - -0.7400 -1.5770 -0.2780 H 0 0 0 0 0 - -0.9010 -0.7230 1.2250 H 0 0 0 0 0 - -2.2070 -0.0710 -0.3530 C 0 0 0 0 0 - -2.1740 0.1060 -1.4190 H 0 0 0 0 0 - -3.3870 -0.9610 0.0080 C 0 0 0 0 0 - -3.4590 -1.1110 1.0800 H 0 0 0 0 0 - -3.2500 -1.9310 -0.4520 H 0 0 0 0 0 - -4.3260 -0.5570 -0.3550 H 0 0 0 0 0 - -2.4640 1.3140 0.2470 N 0 0 0 0 0 - -1.7390 1.9710 -0.0070 H 0 0 0 0 0 - -3.3450 1.6970 -0.0670 H 0 0 0 0 0 - -2.4950 1.2740 1.2570 H 0 0 0 0 0 + 19.5569 21.1445 21.9421 C 0 0 0 0 0 + 19.7596 21.9261 22.6656 H 0 0 0 0 0 + 18.4818 21.0855 21.8104 H 0 0 0 0 0 + 19.8934 20.2044 22.3683 H 0 0 0 0 0 + 20.2625 21.4344 20.6169 C 0 0 0 0 0 + 21.3330 21.5207 20.7880 H 0 0 0 0 0 + 19.9323 22.3980 20.2352 H 0 0 0 0 0 + 20.0025 20.3546 19.5642 C 0 0 0 0 0 + 20.3295 19.3905 19.9464 H 0 0 0 0 0 + 18.9334 20.2700 19.3877 H 0 0 0 0 0 + 20.7144 20.6325 18.2369 C 0 0 0 0 0 + 21.7871 20.6949 18.4093 H 0 0 0 0 0 + 20.3950 21.6126 17.8803 H 0 0 0 0 0 + 20.4271 19.5525 17.1864 C 0 0 0 0 0 + 20.6605 18.5787 17.6046 H 0 0 0 0 0 + 19.3660 19.5287 16.9444 H 0 0 0 0 0 + 21.2383 19.6629 15.8969 C 0 0 0 0 0 + 22.2948 19.7233 16.1181 H 0 0 0 0 0 + 20.9624 18.5573 14.8887 C 0 0 0 0 0 + 19.9115 18.5140 14.6232 H 0 0 0 0 0 + 21.2308 17.6053 15.3280 H 0 0 0 0 0 + 21.5496 18.6769 13.9845 H 0 0 0 0 0 + 20.9214 21.0009 15.2233 N 0 0 0 0 0 + 21.1396 21.7827 15.8257 H 0 0 0 0 0 + 21.4472 21.1198 14.3684 H 0 0 0 0 0 + 19.9406 21.0667 14.9863 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-s14.sd b/input_files/cd-set2/sd/guest-s14.sd index ac3bb0e..73d7cfa 100644 --- a/input_files/cd-set2/sd/guest-s14.sd +++ b/input_files/cd-set2/sd/guest-s14.sd @@ -2,19 +2,19 @@ -ISIS- 3D 13 13 0 0 0 0 0 0 0 0 0 - -1.5570 0.0130 -0.0290 C 0 0 0 0 0 - -2.0800 0.0270 0.9200 H 0 0 0 0 0 - -2.2890 0.0110 -0.8270 H 0 0 0 0 0 - -0.4560 -1.0710 -0.0710 C 0 0 0 0 0 - -0.5740 -1.9550 0.5450 H 0 0 0 0 0 - -0.2310 -1.3730 -1.0870 H 0 0 0 0 0 - 0.5440 -0.0060 0.3860 C 0 0 0 0 0 - 0.6330 0.0040 1.4710 H 0 0 0 0 0 - -0.4400 1.0800 -0.0920 C 0 0 0 0 0 - -0.2160 1.3600 -1.1160 H 0 0 0 0 0 - -0.5510 1.9760 0.5080 H 0 0 0 0 0 - 1.8010 -0.0930 -0.2120 O 0 0 0 0 0 - 2.3580 0.6010 0.1140 H 0 0 0 0 0 + 19.7277 20.7041 19.3850 C 0 0 0 0 0 + 20.1309 20.9854 20.3507 H 0 0 0 0 0 + 18.6515 20.6202 19.4710 H 0 0 0 0 0 + 20.4867 19.5101 18.7627 C 0 0 0 0 0 + 20.9697 18.8002 19.4242 H 0 0 0 0 0 + 19.8710 18.9718 18.0519 H 0 0 0 0 0 + 21.3702 20.5180 18.0232 C 0 0 0 0 0 + 22.2633 20.7498 18.6010 H 0 0 0 0 0 + 20.2828 21.5879 18.2445 C 0 0 0 0 0 + 19.6068 21.6120 17.3962 H 0 0 0 0 0 + 20.5942 22.5986 18.4828 H 0 0 0 0 0 + 21.7061 20.1516 16.7201 O 0 0 0 0 0 + 22.2441 20.8260 16.3278 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-s15.sd b/input_files/cd-set2/sd/guest-s15.sd index 3622cee..0f963c6 100644 --- a/input_files/cd-set2/sd/guest-s15.sd +++ b/input_files/cd-set2/sd/guest-s15.sd @@ -2,28 +2,28 @@ -ISIS- 3D 22 22 0 0 0 0 0 0 0 0 0 - -2.3210 0.1380 -0.4810 C 0 0 0 0 0 - -2.3300 0.4280 -1.5270 H 0 0 0 0 0 - -2.8500 -0.8020 -0.3760 H 0 0 0 0 0 - -2.8530 0.8910 0.0900 H 0 0 0 0 0 - -0.8950 -0.0010 0.0360 C 0 0 0 0 0 - -0.1070 -1.0330 -0.7780 C 0 0 0 0 0 - -0.0410 -0.6810 -1.8040 H 0 0 0 0 0 - -0.6580 -1.9680 -0.8020 H 0 0 0 0 0 - 1.3100 -1.2750 -0.2240 C 0 0 0 0 0 - 1.2800 -2.0370 0.5480 H 0 0 0 0 0 - 1.9270 -1.6820 -1.0190 H 0 0 0 0 0 - 1.9630 0.0110 0.3340 C 0 0 0 0 0 - 3.0340 -0.0100 0.1610 H 0 0 0 0 0 - 1.8440 0.0620 1.4150 H 0 0 0 0 0 - 1.3460 1.2620 -0.2910 C 0 0 0 0 0 - 1.8520 2.1540 0.0660 H 0 0 0 0 0 - 1.5060 1.2320 -1.3660 H 0 0 0 0 0 - -0.1610 1.3640 0.0080 C 0 0 0 0 0 - -0.3220 1.8370 0.9730 H 0 0 0 0 0 - -0.6220 2.0120 -0.7310 H 0 0 0 0 0 - -1.0470 -0.4620 1.3690 O 0 0 0 0 0 - -0.2040 -0.5270 1.7940 H 0 0 0 0 0 + 20.9202 18.6319 16.8737 C 0 0 0 0 0 + 21.2427 17.7670 17.4449 H 0 0 0 0 0 + 20.0680 18.3499 16.2665 H 0 0 0 0 0 + 21.7257 18.9264 16.2099 H 0 0 0 0 0 + 20.5504 19.7882 17.7937 C 0 0 0 0 0 + 19.4386 19.3880 18.7696 C 0 0 0 0 0 + 19.8103 18.5852 19.4006 H 0 0 0 0 0 + 18.5989 18.9854 18.2118 H 0 0 0 0 0 + 18.9672 20.5602 19.6511 C 0 0 0 0 0 + 18.1934 21.1213 19.1373 H 0 0 0 0 0 + 18.4981 20.1554 20.5424 H 0 0 0 0 0 + 20.1206 21.5077 20.0555 C 0 0 0 0 0 + 19.9438 21.9067 21.0489 H 0 0 0 0 0 + 20.1533 22.3733 19.3960 H 0 0 0 0 0 + 21.4704 20.7926 20.0002 C 0 0 0 0 0 + 22.2634 21.4514 20.3412 H 0 0 0 0 0 + 21.4521 19.9554 20.6936 H 0 0 0 0 0 + 21.7890 20.2862 18.5814 C 0 0 0 0 0 + 22.2487 21.0766 17.9942 H 0 0 0 0 0 + 22.5233 19.4896 18.6501 H 0 0 0 0 0 + 20.0739 20.7969 16.9174 O 0 0 0 0 0 + 19.8682 21.5840 17.4008 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-s16.sd b/input_files/cd-set2/sd/guest-s16.sd index d4d6ef7..cb2948d 100644 --- a/input_files/cd-set2/sd/guest-s16.sd +++ b/input_files/cd-set2/sd/guest-s16.sd @@ -2,28 +2,28 @@ -ISIS- 3D 22 22 0 0 0 0 0 0 0 0 0 - 2.8870 0.0220 0.1280 C 0 0 0 0 0 - 3.3490 0.9340 0.4920 H 0 0 0 0 0 - 3.3490 -0.8140 0.6470 H 0 0 0 0 0 - 3.1250 -0.0740 -0.9280 H 0 0 0 0 0 - 1.3750 0.0410 0.3480 C 0 0 0 0 0 - 1.2010 0.1970 1.4110 H 0 0 0 0 0 - 0.6930 1.1890 -0.4040 C 0 0 0 0 0 - 1.1990 2.1270 -0.1980 H 0 0 0 0 0 - 0.8010 1.0160 -1.4730 H 0 0 0 0 0 - -0.7990 1.3080 -0.0390 C 0 0 0 0 0 - -1.3610 1.6960 -0.8820 H 0 0 0 0 0 - -0.9360 2.0120 0.7760 H 0 0 0 0 0 - -1.4220 -0.0360 0.3510 C 0 0 0 0 0 - -1.2750 -0.2060 1.4170 H 0 0 0 0 0 - -0.7610 -1.1760 -0.4160 C 0 0 0 0 0 - -0.8830 -0.9810 -1.4780 H 0 0 0 0 0 - -1.2780 -2.1120 -0.2150 H 0 0 0 0 0 - 0.7320 -1.3060 -0.0530 C 0 0 0 0 0 - 1.2660 -1.7220 -0.9030 H 0 0 0 0 0 - 0.8580 -2.0150 0.7610 H 0 0 0 0 0 - -2.8010 0.0530 0.0860 O 0 0 0 0 0 - -3.2340 -0.7290 0.3990 H 0 0 0 0 0 + 20.1378 20.0456 20.7944 C 0 0 0 0 0 + 20.2933 20.9578 21.3613 H 0 0 0 0 0 + 19.1795 19.6284 21.0933 H 0 0 0 0 0 + 20.9097 19.3374 21.0836 H 0 0 0 0 0 + 20.1782 20.3142 19.2907 C 0 0 0 0 0 + 19.4256 21.0698 19.0730 H 0 0 0 0 0 + 21.5326 20.8684 18.8358 C 0 0 0 0 0 + 21.8252 21.7067 19.4602 H 0 0 0 0 0 + 22.2896 20.1011 18.9862 H 0 0 0 0 0 + 21.5087 21.3004 17.3572 C 0 0 0 0 0 + 22.4912 21.1750 16.9145 H 0 0 0 0 0 + 21.2624 22.3544 17.2730 H 0 0 0 0 0 + 20.5181 20.4867 16.5187 C 0 0 0 0 0 + 19.5346 20.9526 16.5695 H 0 0 0 0 0 + 20.4067 19.0629 17.0526 C 0 0 0 0 0 + 21.3976 18.6175 17.0298 H 0 0 0 0 0 + 19.7856 18.4623 16.3912 H 0 0 0 0 0 + 19.8320 19.0426 18.4833 C 0 0 0 0 0 + 20.2147 18.1691 19.0041 H 0 0 0 0 0 + 18.7518 18.9270 18.4502 H 0 0 0 0 0 + 20.9741 20.5208 15.1881 O 0 0 0 0 0 + 20.3374 20.1030 14.6250 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-s17.sd b/input_files/cd-set2/sd/guest-s17.sd index bdaaef5..0be3069 100644 --- a/input_files/cd-set2/sd/guest-s17.sd +++ b/input_files/cd-set2/sd/guest-s17.sd @@ -2,31 +2,31 @@ -ISIS- 3D 25 25 0 0 0 0 0 0 0 0 0 - 1.8490 0.0140 -0.8310 C 0 0 0 0 0 - 1.1080 0.0070 -1.6250 H 0 0 0 0 0 - 2.8110 0.0230 -1.3370 H 0 0 0 0 0 - 1.7590 -1.2960 -0.0430 C 0 0 0 0 0 - 1.9450 -2.1040 -0.7480 H 0 0 0 0 0 - 2.5730 -1.3380 0.6790 H 0 0 0 0 0 - 0.4410 -1.6010 0.6890 C 0 0 0 0 0 - 0.4070 -1.0760 1.6380 H 0 0 0 0 0 - 0.4630 -2.6550 0.9520 H 0 0 0 0 0 - -0.8500 -1.3240 -0.1050 C 0 0 0 0 0 - -0.6680 -1.3620 -1.1750 H 0 0 0 0 0 - -1.5690 -2.1090 0.1000 H 0 0 0 0 0 - -1.5750 -0.0190 0.2290 C 0 0 0 0 0 - -1.7790 -0.0220 1.3010 H 0 0 0 0 0 - -0.8710 1.3010 -0.1080 C 0 0 0 0 0 - -0.6900 1.3420 -1.1780 H 0 0 0 0 0 - -1.5940 2.0890 0.0970 H 0 0 0 0 0 - 0.4130 1.6070 0.6870 C 0 0 0 0 0 - 0.3870 1.0800 1.6350 H 0 0 0 0 0 - 0.4170 2.6610 0.9500 H 0 0 0 0 0 - 1.7370 1.3230 -0.0440 C 0 0 0 0 0 - 2.5490 1.3790 0.6790 H 0 0 0 0 0 - 1.9090 2.1340 -0.7490 H 0 0 0 0 0 - -2.7960 -0.0920 -0.4750 O 0 0 0 0 0 - -3.3270 0.6640 -0.2690 H 0 0 0 0 0 + 20.2697 20.0952 20.6822 C 0 0 0 0 0 + 20.8927 19.2582 20.3807 H 0 0 0 0 0 + 20.2673 20.0736 21.7690 H 0 0 0 0 0 + 18.8316 19.8495 20.2167 C 0 0 0 0 0 + 18.5005 18.9239 20.6838 H 0 0 0 0 0 + 18.1863 20.6309 20.6148 H 0 0 0 0 0 + 18.5800 19.7322 18.7038 C 0 0 0 0 0 + 18.5127 20.7181 18.2556 H 0 0 0 0 0 + 17.5906 19.3001 18.5813 H 0 0 0 0 0 + 19.5880 18.8716 17.9182 C 0 0 0 0 0 + 20.0669 18.1413 18.5637 H 0 0 0 0 0 + 19.0567 18.2981 17.1672 H 0 0 0 0 0 + 20.6664 19.6371 17.1493 C 0 0 0 0 0 + 20.1599 20.3367 16.4824 H 0 0 0 0 0 + 21.7003 20.4297 17.9584 C 0 0 0 0 0 + 22.2428 19.7462 18.6048 H 0 0 0 0 0 + 22.4313 20.7942 17.2384 H 0 0 0 0 0 + 21.1612 21.6368 18.7501 C 0 0 0 0 0 + 20.2487 21.9965 18.2864 H 0 0 0 0 0 + 21.8671 22.4573 18.6578 H 0 0 0 0 0 + 20.9383 21.4051 20.2550 C 0 0 0 0 0 + 20.3716 22.2451 20.6530 H 0 0 0 0 0 + 21.9093 21.4415 20.7451 H 0 0 0 0 0 + 21.3266 18.6570 16.3777 O 0 0 0 0 0 + 21.9765 19.0705 15.8277 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-s18.sd b/input_files/cd-set2/sd/guest-s18.sd index 5ab8266..d1cba7c 100644 --- a/input_files/cd-set2/sd/guest-s18.sd +++ b/input_files/cd-set2/sd/guest-s18.sd @@ -2,25 +2,25 @@ -ISIS- 3D 19 18 0 0 0 0 0 0 0 0 0 - 2.4830 0.0400 -0.0000 C 0 0 0 0 0 - 3.4360 -0.7440 0.0000 O 0 0 0 0 0 - 2.4810 1.2740 -0.0000 O 0 0 0 0 0 - 1.0880 -0.6520 -0.0000 C 0 0 0 0 0 - 1.0480 -1.3110 0.8670 H 0 0 0 0 0 - 1.0480 -1.3110 -0.8670 H 0 0 0 0 0 - -0.1090 0.2940 0.0000 C 0 0 0 0 0 - -0.0430 0.9480 0.8650 H 0 0 0 0 0 - -0.0430 0.9480 -0.8650 H 0 0 0 0 0 - -1.4610 -0.4260 -0.0000 C 0 0 0 0 0 - -1.5270 -1.0800 0.8700 H 0 0 0 0 0 - -1.5270 -1.0800 -0.8700 H 0 0 0 0 0 - -2.6620 0.5230 0.0000 C 0 0 0 0 0 - -2.6040 1.1750 0.8700 H 0 0 0 0 0 - -2.6040 1.1750 -0.8700 H 0 0 0 0 0 - -4.0090 -0.2010 -0.0000 C 0 0 0 0 0 - -4.1120 -0.8360 0.8760 H 0 0 0 0 0 - -4.8410 0.5000 0.0000 H 0 0 0 0 0 - -4.1120 -0.8360 -0.8770 H 0 0 0 0 0 + 19.3124 19.9654 15.6881 C 0 0 0 0 0 + 18.9661 19.2424 14.7499 O 0 0 0 0 0 + 19.4252 21.1934 15.7335 O 0 0 0 0 0 + 19.6521 19.1927 16.9968 C 0 0 0 0 0 + 20.4301 18.4680 16.7580 H 0 0 0 0 0 + 18.7774 18.6010 17.2655 H 0 0 0 0 0 + 20.0836 20.0622 18.1739 C 0 0 0 0 0 + 20.9484 20.6507 17.8806 H 0 0 0 0 0 + 19.2995 20.7834 18.3870 H 0 0 0 0 0 + 20.4083 19.2643 19.4404 C 0 0 0 0 0 + 21.1972 18.5427 19.2258 H 0 0 0 0 0 + 19.5387 18.6762 19.7351 H 0 0 0 0 0 + 20.8412 20.1365 20.6215 C 0 0 0 0 0 + 21.7130 20.7222 20.3343 H 0 0 0 0 0 + 20.0545 20.8557 20.8436 H 0 0 0 0 0 + 21.1642 19.3350 21.8831 C 0 0 0 0 0 + 21.9711 18.6296 21.7028 H 0 0 0 0 0 + 21.4680 19.9826 22.7028 H 0 0 0 0 0 + 20.3003 18.7640 22.2159 H 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-s19.sd b/input_files/cd-set2/sd/guest-s19.sd index 2b302b7..41e77aa 100644 --- a/input_files/cd-set2/sd/guest-s19.sd +++ b/input_files/cd-set2/sd/guest-s19.sd @@ -2,26 +2,26 @@ -ISIS- 3D 20 20 0 0 0 0 0 0 0 0 0 - -2.5520 -0.3430 -0.1180 C 0 0 0 0 0 - -3.5280 0.2070 -0.6240 O 0 0 0 0 0 - -2.2190 -1.5320 -0.1330 O 0 0 0 0 0 - -1.6200 0.5990 0.7170 C 0 0 0 0 0 - -1.7100 0.2750 1.7540 H 0 0 0 0 0 - -2.0000 1.6120 0.6590 H 0 0 0 0 0 - -0.1540 0.5880 0.3440 C 0 0 0 0 0 - 0.5140 1.7710 0.0510 C 0 0 0 0 0 - -0.0280 2.7020 0.0650 H 0 0 0 0 0 - 1.8650 1.7710 -0.2660 C 0 0 0 0 0 - 2.3610 2.7000 -0.4960 H 0 0 0 0 0 - 2.5740 0.5860 -0.2960 C 0 0 0 0 0 - 3.6230 0.5890 -0.5460 H 0 0 0 0 0 - 1.9290 -0.6150 -0.0100 C 0 0 0 0 0 - 0.5790 -0.6000 0.3030 C 0 0 0 0 0 - 0.0500 -1.5160 0.4850 H 0 0 0 0 0 - 2.6950 -1.9200 -0.0240 C 0 0 0 0 0 - 2.0410 -2.7530 -0.2590 H 0 0 0 0 0 - 3.4950 -1.9040 -0.7580 H 0 0 0 0 0 - 3.1480 -2.1240 0.9450 H 0 0 0 0 0 + 21.6706 18.0629 15.3377 C 0 0 0 0 0 + 22.5856 18.0476 14.5170 O 0 0 0 0 0 + 21.2284 17.1524 16.0452 O 0 0 0 0 0 + 20.9177 19.4304 15.4648 C 0 0 0 0 0 + 19.9080 19.2578 15.0918 H 0 0 0 0 0 + 21.3873 20.1534 14.8086 H 0 0 0 0 0 + 20.8141 20.0075 16.8593 C 0 0 0 0 0 + 21.2343 21.3055 17.1247 C 0 0 0 0 0 + 21.6626 21.8954 16.3314 H 0 0 0 0 0 + 21.1177 21.8503 18.3956 C 0 0 0 0 0 + 21.4561 22.8570 18.5797 H 0 0 0 0 0 + 20.5779 21.1059 19.4263 C 0 0 0 0 0 + 20.4917 21.5310 20.4136 H 0 0 0 0 0 + 20.1517 19.8011 19.1896 C 0 0 0 0 0 + 20.2762 19.2694 17.9158 C 0 0 0 0 0 + 19.9950 18.2526 17.7182 H 0 0 0 0 0 + 19.5445 18.9777 20.3046 C 0 0 0 0 0 + 19.7033 17.9177 20.1370 H 0 0 0 0 0 + 19.9752 19.2333 21.2680 H 0 0 0 0 0 + 18.4700 19.1393 20.3765 H 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-s20.sd b/input_files/cd-set2/sd/guest-s20.sd index 3c2b1be..cb79733 100644 --- a/input_files/cd-set2/sd/guest-s20.sd +++ b/input_files/cd-set2/sd/guest-s20.sd @@ -2,27 +2,27 @@ -ISIS- 3D 21 21 0 0 0 0 0 0 0 0 0 - -2.2460 -2.3710 -0.0310 C 0 0 0 0 0 - -3.1170 -2.9960 0.1210 H 0 0 0 0 0 - -1.8420 -2.5590 -1.0200 H 0 0 0 0 0 - -1.4910 -2.6180 0.7060 H 0 0 0 0 0 - -2.6850 -1.0510 0.1030 O 0 0 0 0 0 - -1.7680 -0.0480 0.0280 C 0 0 0 0 0 - -2.2570 1.2340 0.2650 C 0 0 0 0 0 - -3.3010 1.3650 0.4880 H 0 0 0 0 0 - -1.3820 2.2980 0.2190 C 0 0 0 0 0 - -1.7480 3.2940 0.4090 H 0 0 0 0 0 - -0.0360 2.1020 -0.0640 C 0 0 0 0 0 - 0.6330 2.9440 -0.0900 H 0 0 0 0 0 - 0.4550 0.8260 -0.3110 C 0 0 0 0 0 - -0.4330 -0.2520 -0.2630 C 0 0 0 0 0 - -0.0200 -1.2280 -0.4150 H 0 0 0 0 0 - 1.9140 0.6130 -0.6580 C 0 0 0 0 0 - 2.4580 1.5380 -0.5100 H 0 0 0 0 0 - 1.9730 0.3630 -1.7170 H 0 0 0 0 0 - 2.6520 -0.5380 0.1050 C 0 0 0 0 0 - 3.6820 -0.2020 0.6820 O 0 0 0 0 0 - 2.1360 -1.6570 -0.0000 O 0 0 0 0 0 + 17.5389 20.7272 20.9935 C 0 0 0 0 0 + 16.8218 20.7383 21.8047 H 0 0 0 0 0 + 17.4430 21.6441 20.4219 H 0 0 0 0 0 + 17.3331 19.8871 20.3408 H 0 0 0 0 0 + 18.7991 20.6214 21.5885 O 0 0 0 0 0 + 19.8926 20.5143 20.7851 C 0 0 0 0 0 + 21.1047 20.3162 21.4411 C 0 0 0 0 0 + 21.1175 20.2597 22.5151 H 0 0 0 0 0 + 22.2530 20.1852 20.6902 C 0 0 0 0 0 + 23.1959 20.0232 21.1871 H 0 0 0 0 0 + 22.2093 20.2545 19.3032 C 0 0 0 0 0 + 23.1152 20.1443 18.7336 H 0 0 0 0 0 + 21.0039 20.4619 18.6444 C 0 0 0 0 0 + 19.8402 20.5935 19.4069 C 0 0 0 0 0 + 18.9201 20.7097 18.8719 H 0 0 0 0 0 + 20.9579 20.5767 17.1347 C 0 0 0 0 0 + 21.9248 20.3123 16.7240 H 0 0 0 0 0 + 20.7688 21.6202 16.8841 H 0 0 0 0 0 + 19.8510 19.7440 16.4048 C 0 0 0 0 0 + 20.2604 18.9979 15.5202 O 0 0 0 0 0 + 18.6920 19.9681 16.7737 O 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 diff --git a/input_files/cd-set2/sd/guest-s21.sd b/input_files/cd-set2/sd/guest-s21.sd index 480e4b4..cf33f1d 100644 --- a/input_files/cd-set2/sd/guest-s21.sd +++ b/input_files/cd-set2/sd/guest-s21.sd @@ -2,29 +2,29 @@ -ISIS- 3D 23 23 0 0 0 0 0 0 0 0 0 - -0.8630 0.3960 1.8720 C 0 0 0 0 0 - -0.2420 1.1000 2.4220 H 0 0 0 0 0 - -1.9020 0.6570 2.0190 H 0 0 0 0 0 - -0.6900 -0.5940 2.2920 H 0 0 0 0 0 - -0.5520 0.4300 0.3690 C 0 0 0 0 0 - -0.7900 1.4280 0.0210 H 0 0 0 0 0 - -1.4630 -0.5260 -0.4120 C 0 0 0 0 0 - -1.1300 -0.5780 -1.4480 H 0 0 0 0 0 - -1.3930 -1.5400 -0.0240 H 0 0 0 0 0 - -2.9690 -0.1190 -0.4440 C 0 0 0 0 0 - -3.2210 1.0580 -0.1630 O 0 0 0 0 0 - -3.7320 -1.0250 -0.7790 O 0 0 0 0 0 - 0.9270 0.1810 0.1060 C 0 0 0 0 0 - 1.7320 1.1790 -0.4350 C 0 0 0 0 0 - 1.2920 2.1310 -0.6740 H 0 0 0 0 0 - 3.0830 0.9720 -0.6750 C 0 0 0 0 0 - 3.6770 1.7660 -1.0970 H 0 0 0 0 0 - 3.6660 -0.2460 -0.3770 C 0 0 0 0 0 - 4.7140 -0.4110 -0.5620 H 0 0 0 0 0 - 2.8790 -1.2540 0.1620 C 0 0 0 0 0 - 3.3170 -2.2100 0.3960 H 0 0 0 0 0 - 1.5330 -1.0420 0.3980 C 0 0 0 0 0 - 0.9390 -1.8390 0.8100 H 0 0 0 0 0 + 20.0930 21.3290 16.2205 C 0 0 0 0 0 + 20.9050 22.0405 16.3557 H 0 0 0 0 0 + 20.0594 21.0298 15.1819 H 0 0 0 0 0 + 19.1629 21.8399 16.4659 H 0 0 0 0 0 + 20.2927 20.0791 17.0894 C 0 0 0 0 0 + 21.2093 19.6074 16.7559 H 0 0 0 0 0 + 19.1741 19.0545 16.8602 C 0 0 0 0 0 + 19.2707 18.2452 17.5830 H 0 0 0 0 0 + 18.1952 19.4961 17.0346 H 0 0 0 0 0 + 19.1667 18.3953 15.4459 C 0 0 0 0 0 + 20.2165 18.4821 14.7992 O 0 0 0 0 0 + 18.1105 17.8348 15.1534 O 0 0 0 0 0 + 20.4615 20.4488 18.5568 C 0 0 0 0 0 + 21.6665 20.2206 19.2147 C 0 0 0 0 0 + 22.4789 19.7698 18.6726 H 0 0 0 0 0 + 21.8403 20.5573 20.5496 C 0 0 0 0 0 + 22.7862 20.3647 21.0289 H 0 0 0 0 0 + 20.8068 21.1351 21.2638 C 0 0 0 0 0 + 20.9373 21.3976 22.3001 H 0 0 0 0 0 + 19.5971 21.3693 20.6252 C 0 0 0 0 0 + 18.7806 21.8150 21.1686 H 0 0 0 0 0 + 19.4296 21.0306 19.2949 C 0 0 0 0 0 + 18.4815 21.2142 18.8205 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0