📄 octanol.mol
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# octanol molecule CH3-(CH2)7-OH# atoms# Number of atoms 27H 3.010 0.459 3.929 1.0080 0.4300 0.4000 0.1926 H 1O 2.975 0.263 2.992 15.9994 -0.6600 3.1540 0.6368 OH1 2C1 2.716 1.495 2.370 12.0110 0.0500 3.8754 0.2302 CT2 3H11 3.675 2.035 2.350 1.0080 0.0900 2.3520 0.0921 HA 4H12 1.978 2.121 2.953 1.0080 0.0900 2.3520 0.0921 HA 5C2 2.170 1.286 0.954 12.0110 -0.1800 3.8754 0.2302 CT2 6H21 2.057 2.282 0.435 1.0080 0.0900 2.3520 0.0921 HA 7H22 2.913 0.674 0.371 1.0080 0.0900 2.3520 0.0921 HA 8C3 0.789 0.586 0.930 12.0110 -0.1800 3.8754 0.2302 CT2 9H31 0.065 1.249 1.467 1.0080 0.0900 2.3520 0.0921 HA 10H32 0.825 -0.383 1.474 1.0080 0.0900 2.3520 0.0921 HA 11C4 0.343 0.297 -0.478 12.0110 -0.1800 3.8754 0.2302 CT2 12H41 0.353 1.219 -1.100 1.0080 0.0900 2.3520 0.0921 HA 13H42 1.046 -0.468 -0.881 1.0080 0.0900 2.3520 0.0921 HA 14C5 -1.111 -0.224 -0.444 12.0110 -0.1800 3.8754 0.2302 CT2 15H51 -1.759 0.594 -0.093 1.0080 0.0900 2.3520 0.0921 HA 16H52 -1.132 -1.117 0.246 1.0080 0.0900 2.3520 0.0921 HA 17C6 -1.618 -0.733 -1.838 12.0110 -0.1800 3.8754 0.2302 CT2 18H61 -1.490 0.018 -2.678 1.0080 0.0900 2.3520 0.0921 HA 19H62 -0.960 -1.605 -2.099 1.0080 0.0900 2.3520 0.0921 HA 20C7 -3.079 -1.181 -1.815 12.0110 -0.1800 3.8754 0.2302 CT2 21H71 -3.747 -0.367 -1.554 1.0080 0.0900 2.3520 0.0921 HA 22H72 -3.283 -1.908 -1.016 1.0080 0.0900 2.3520 0.0921 HA 23C8 -3.542 -1.787 -3.103 12.0110 -0.2700 3.6705 0.3350 CT3 24H81 -3.493 -0.903 -4.090 1.0080 0.0900 2.3520 0.0921 HA 25H82 -2.769 -2.769 -3.467 1.0080 0.0900 2.3520 0.0921 HA 26H83 -4.821 -2.186 -2.943 1.0080 0.0900 2.3520 0.0921 HA 27 3 File created by utility MAKEMOL, package MDynaMix Coordinates taken from file octanol.smol Force field from file generic.ff # Number of bonds 71 1 1 2 0.95600 2284.30 376.3500 2.4400 # CT3 -HA 0 2 3 1.42000 1792.00 # CT3 -HA 0 3 4 1.11100 1294.00 # CT3 -HA 0 3 5 1.11100 1294.00 # CT3 -HA 0 3 6 1.53000 944.00 # CT3 -HA 0 6 7 1.11100 1294.00 # CT3 -HA 0 6 8 1.11100 1294.00 # CT3 -HA 0 6 9 1.53000 944.00 # CT3 -HA 0 9 10 1.11100 1294.00 # CT3 -HA 0 9 11 1.11100 1294.00 # CT3 -HA 0 9 12 1.53000 944.00 # CT3 -HA 0 12 13 1.11100 1294.00 # CT3 -HA 0 12 14 1.11100 1294.00 # CT3 -HA 0 12 15 1.53000 944.00 # CT3 -HA 0 15 16 1.11100 1294.00 # CT3 -HA 0 15 17 1.11100 1294.00 # CT3 -HA 0 15 18 1.53000 944.00 # CT3 -HA 0 18 19 1.11100 1294.00 # CT3 -HA 0 18 20 1.11100 1294.00 # CT3 -HA 0 18 21 1.53000 944.00 # CT3 -HA 0 21 22 1.11100 1294.00 # CT3 -HA 0 21 23 1.11100 1294.00 # CT3 -HA 0 21 24 1.52800 944.00 # CT3 -HA 0 24 25 1.34800 1294.00 # CT3 -HA 0 24 26 1.34800 1294.00 # CT3 -HA 0 24 27 1.34800 1294.00 # CT3 -HA # Urey-Bradley terms (for 1-3 neigbours) 0 4 5 1.80200 22.60 # CT3 -HA 0 4 6 2.17900 94.30 # CT3 -HA 0 5 6 2.17900 94.30 # CT3 -HA 0 3 7 2.17900 94.30 # CT3 -HA 0 3 8 2.17900 94.30 # CT3 -HA 0 3 9 2.56100 46.70 # CT3 -HA 0 7 8 1.80200 22.60 # CT3 -HA 0 7 9 2.17900 94.30 # CT3 -HA 0 8 9 2.17900 94.30 # CT3 -HA 0 6 10 2.17900 94.30 # CT3 -HA 0 6 11 2.17900 94.30 # CT3 -HA 0 6 12 2.56100 46.70 # CT3 -HA 0 10 11 1.80200 22.60 # CT3 -HA 0 10 12 2.17900 94.30 # CT3 -HA 0 11 12 2.17900 94.30 # CT3 -HA 0 9 13 2.17900 94.30 # CT3 -HA 0 9 14 2.17900 94.30 # CT3 -HA 0 9 15 2.56100 46.70 # CT3 -HA 0 13 14 1.80200 22.60 # CT3 -HA 0 13 15 2.17900 94.30 # CT3 -HA 0 14 15 2.17900 94.30 # CT3 -HA 0 12 16 2.17900 94.30 # CT3 -HA 0 12 17 2.17900 94.30 # CT3 -HA 0 12 18 2.56100 46.70 # CT3 -HA 0 16 17 1.80200 22.60 # CT3 -HA 0 16 18 2.17900 94.30 # CT3 -HA 0 17 18 2.17900 94.30 # CT3 -HA 0 15 19 2.17900 94.30 # CT3 -HA 0 15 20 2.17900 94.30 # CT3 -HA 0 15 21 2.56100 46.70 # CT3 -HA 0 19 20 1.80200 22.60 # CT3 -HA 0 19 21 2.17900 94.30 # CT3 -HA 0 20 21 2.17900 94.30 # CT3 -HA 0 18 22 2.17900 94.30 # CT3 -HA 0 18 23 2.17900 94.30 # CT3 -HA 0 18 24 2.56100 33.50 # CT3 -HA 0 22 23 1.80200 22.60 # CT3 -HA 0 22 24 2.17900 94.30 # CT3 -HA 0 23 24 2.17900 94.30 # CT3 -HA 0 21 25 2.17900 94.30 # CT3 -HA 0 21 26 2.17900 94.30 # CT3 -HA 0 21 27 2.17900 94.30 # CT3 -HA 0 25 26 1.80200 22.60 # CT3 -HA 0 25 27 1.80200 22.60 # CT3 -HA 0 26 27 1.80200 22.60 # CT3 -HA # Number of angles 49 1 2 3 106.0000 240.75 # H -OH1 -CT2 2 3 4 108.9000 192.18 # OH1 -CT2 -HA 2 3 5 108.9000 192.18 # OH1 -CT2 -HA 2 3 6 110.1000 316.96 # OH1 -CT2 -CT2 4 3 5 109.0000 148.60 # HA -CT2 -HA 4 3 6 110.1000 111.00 # HA -CT2 -CT2 5 3 6 110.1000 111.00 # HA -CT2 -CT2 3 6 7 110.1000 111.00 # CT2 -CT2 -HA 3 6 8 110.1000 111.00 # CT2 -CT2 -HA 3 6 9 113.6000 244.30 # CT2 -CT2 -CT2 7 6 8 109.0000 148.60 # HA -CT2 -HA ⌨️ 快捷键说明
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