📄 butane.mol
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# Number of atoms 14C1 1.286 -1.429 0.170 12.0110 -0.2700 3.6353 0.3266 CTL3 1H11 2.394 -1.429 0.215 1.0080 0.0900 2.3879 0.1005 HAL3 2H12 0.961 -2.035 -0.700 1.0080 0.0900 2.3879 0.1005 HAL3 3H13 0.887 -1.888 1.097 1.0080 0.0900 2.3879 0.1005 HAL3 4C2 0.771 -0.006 0.032 12.0110 -0.1800 3.5818 0.2345 CTL2 5H21 1.201 0.469 -0.873 1.0080 0.0900 2.3879 0.1172 HAL2 6H22 1.130 0.613 0.879 1.0080 0.0900 2.3879 0.1172 HAL2 7C3 -0.767 -0.006 -0.031 12.0110 -0.1800 3.5818 0.2345 CTL2 8H31 -1.122 -0.628 -0.878 1.0080 0.0900 2.3879 0.1172 HAL2 9H32 -1.193 -0.485 0.875 1.0080 0.0900 2.3879 0.1172 HAL2 10C4 -1.286 1.429 -0.170 12.0110 -0.2700 3.6353 0.3266 CTL3 11H41 -2.394 1.429 -0.215 1.0080 0.0900 2.3879 0.1005 HAL3 12H42 -0.961 2.035 0.700 1.0080 0.0900 2.3879 0.1005 HAL3 13H43 -0.887 1.888 -1.097 1.0080 0.0900 2.3879 0.1005 HAL3 14 3 File created by utility MAKEMOL, package MDynaMix Coordinates taken from file butane.alc Force field from file char27_lipid.ff # Number of bonds 37 0 5 1 1.52800 931.60 # CTL2-CTL3 0 5 8 1.53000 931.60 # CTL2-CTL2 0 5 6 1.11100 1293.80 # CTL2-HAL2 0 5 7 1.11100 1293.80 # CTL2-HAL2 0 1 2 1.11100 1348.20 # CTL3-HAL3 0 1 3 1.11100 1348.20 # CTL3-HAL3 0 1 4 1.11100 1348.20 # CTL3-HAL3 0 8 11 1.52800 931.60 # CTL2-CTL3 0 8 9 1.11100 1293.80 # CTL2-HAL2 0 8 10 1.11100 1293.80 # CTL2-HAL2 0 11 12 1.11100 1348.20 # CTL3-HAL3 0 11 13 1.11100 1348.20 # CTL3-HAL3 0 11 14 1.11100 1348.20 # CTL3-HAL3# Urey-Bradley terms (for 1-3 neigbours) 0 5 2 2.17900 94.33 # CTL2-HAL3 0 5 3 2.17900 94.33 # CTL2-HAL3 0 5 4 2.17900 94.33 # CTL2-HAL3 0 2 3 1.80200 22.61 # HAL3-HAL3 0 2 4 1.80200 22.61 # HAL3-HAL3 0 3 4 1.80200 22.61 # HAL3-HAL3 0 1 8 2.56100 33.50 # CTL3-CTL2 0 1 6 2.17900 94.33 # CTL3-HAL2 0 1 7 2.17900 94.33 # CTL3-HAL2 0 8 6 2.17900 94.33 # CTL2-HAL2 0 8 7 2.17900 94.33 # CTL2-HAL2 0 6 7 1.80200 22.61 # HAL2-HAL2 0 5 11 2.56100 33.50 # CTL2-CTL3 0 5 9 2.17900 94.33 # CTL2-HAL2 0 5 10 2.17900 94.33 # CTL2-HAL2 0 11 9 2.17900 94.33 # CTL3-HAL2 0 11 10 2.17900 94.33 # CTL3-HAL2 0 9 10 1.80200 22.61 # HAL2-HAL2 0 8 12 2.17900 94.33 # CTL2-HAL3 0 8 13 2.17900 94.33 # CTL2-HAL3 0 8 14 2.17900 94.33 # CTL2-HAL3 0 12 13 1.80200 22.61 # HAL3-HAL3 0 12 14 1.80200 22.61 # HAL3-HAL3 0 13 14 1.80200 22.61 # HAL3-HAL3# Number of angles 24 5 1 2 110.1000 144.90 # CTL2-CTL3-HAL3 5 1 3 110.1000 144.90 # CTL2-CTL3-HAL3 5 1 4 110.1000 144.90 # CTL2-CTL3-HAL3 2 1 3 108.4000 148.60 # HAL3-CTL3-HAL3 2 1 4 108.4000 148.60 # HAL3-CTL3-HAL3 3 1 4 108.4000 148.60 # HAL3-CTL3-HAL3 1 5 8 115.0000 242.80 # CTL3-CTL2-CTL2 1 5 6 110.1000 144.90 # CTL3-CTL2-HAL2 1 5 7 110.1000 144.90 # CTL3-CTL2-HAL2 8 5 6 110.1000 111.00 # CTL2-CTL2-HAL2 8 5 7 110.1000 111.00 # CTL2-CTL2-HAL2 6 5 7 109.0000 148.60 # HAL2-CTL2-HAL2 5 8 11 115.0000 242.80 # CTL2-CTL2-CTL3 5 8 9 110.1000 111.00 # CTL2-CTL2-HAL2 5 8 10 110.1000 111.00 # CTL2-CTL2-HAL2 11 8 9 110.1000 144.90 # CTL3-CTL2-HAL2 11 8 10 110.1000 144.90 # CTL3-CTL2-HAL2 9 8 10 109.0000 148.60 # HAL2-CTL2-HAL2 8 11 12 110.1000 144.90 # CTL2-CTL3-HAL3 8 11 13 110.1000 144.90 # CTL2-CTL3-HAL3 8 11 14 110.1000 144.90 # CTL2-CTL3-HAL3 12 11 13 108.4000 148.60 # HAL3-CTL3-HAL3 12 11 14 108.4000 148.60 # HAL3-CTL3-HAL3 13 11 14 108.4000 148.60 # HAL3-CTL3-HAL3# Number of torsions 29 8 5 1 2 0.000 0.700 3 #CTL2-CTL2-CTL3-HAL3 8 5 1 3 0.000 0.700 3 #CTL2-CTL2-CTL3-HAL3 8 5 1 4 0.000 0.700 3 #CTL2-CTL2-CTL3-HAL3 6 5 1 2 0.000 0.700 3 #HAL2-CTL2-CTL3-HAL3 6 5 1 3 0.000 0.700 3 #HAL2-CTL2-CTL3-HAL3 6 5 1 4 0.000 0.700 3 #HAL2-CTL2-CTL3-HAL3 7 5 1 2 0.000 0.700 3 #HAL2-CTL2-CTL3-HAL3 7 5 1 3 0.000 0.700 3 #HAL2-CTL2-CTL3-HAL3 7 5 1 4 0.000 0.700 3 #HAL2-CTL2-CTL3-HAL3 1 5 8 11 180.000 0.400 2 #CTL3-CTL2-CTL2-CTL3 1 5 8 11 0.000 0.600 4 #CTL3-CTL2-CTL2-CTL3 1 5 8 11 180.000 0.400 6 #CTL3-CTL2-CTL2-CTL3 1 5 8 9 0.000 0.800 3 #CTL3-CTL2-CTL2-HAL2 1 5 8 10 0.000 0.800 3 #CTL3-CTL2-CTL2-HAL2 6 5 8 11 0.000 0.800 3 #HAL2-CTL2-CTL2-CTL3 6 5 8 9 0.000 0.800 3 #HAL2-CTL2-CTL2-HAL2 6 5 8 10 0.000 0.800 3 #HAL2-CTL2-CTL2-HAL2 7 5 8 11 0.000 0.800 3 #HAL2-CTL2-CTL2-CTL3 7 5 8 9 0.000 0.800 3 #HAL2-CTL2-CTL2-HAL2 7 5 8 10 0.000 0.800 3 #HAL2-CTL2-CTL2-HAL2 5 8 11 12 0.000 0.700 3 #CTL2-CTL2-CTL3-HAL3 5 8 11 13 0.000 0.700 3 #CTL2-CTL2-CTL3-HAL3 5 8 11 14 0.000 0.700 3 #CTL2-CTL2-CTL3-HAL3 9 8 11 12 0.000 0.700 3 #HAL2-CTL2-CTL3-HAL3 9 8 11 13 0.000 0.700 3 #HAL2-CTL2-CTL3-HAL3 9 8 11 14 0.000 0.700 3 #HAL2-CTL2-CTL3-HAL3 10 8 11 12 0.000 0.700 3 #HAL2-CTL2-CTL3-HAL3 10 8 11 13 0.000 0.700 3 #HAL2-CTL2-CTL3-HAL3 10 8 11 14 0.000 0.700 3 #HAL2-CTL2-CTL3-HAL3# Special 1-4 interactions special 4# I Sig14 Eps14 1 3.3858 0.0419 5 3.3858 0.0419 8 3.3858 0.0419 11 3.3858 0.0419⌨️ 快捷键说明
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