📄 hexadecane.mol
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# Number of atoms 50C1 -3.775 0.692 0.201 12.0110 -0.2700 3.6353 0.3266 CTL3 1H1a -3.748 -0.275 -0.342 1.0080 0.0900 2.3879 0.1005 HAL3 2H1b -4.679 1.254 -0.110 1.0080 0.0900 2.3879 0.1005 HAL3 3H1c -3.833 0.492 1.290 1.0080 0.0900 2.3879 0.1005 HAL3 4C2 -2.543 1.491 -0.110 12.0110 -0.1800 3.5818 0.2345 CTL2 5H2a -2.461 1.657 -1.203 1.0080 0.0900 2.3879 0.1172 HAL2 6H2b -1.635 0.913 0.162 1.0080 0.0900 2.3879 0.1172 HAL2 7C3 -2.581 2.817 0.635 12.0110 -0.1800 3.5818 0.2345 CTL2 8H3a -3.490 3.390 0.363 1.0080 0.0900 2.3879 0.1172 HAL2 9H3b -2.665 2.647 1.728 1.0080 0.0900 2.3879 0.1172 HAL2 10C4 -1.337 3.622 0.322 12.0110 -0.1800 3.5818 0.2345 CTL2 11H4a -1.379 4.607 0.831 1.0080 0.0900 2.3879 0.1172 HAL2 12H4b -1.295 3.860 -0.761 1.0080 0.0900 2.3879 0.1172 HAL2 13C5 -0.094 2.850 0.750 12.0110 -0.1800 3.5818 0.2345 CTL2 14H5a -0.140 2.612 1.832 1.0080 0.0900 2.3879 0.1172 HAL2 15H5b -0.056 1.865 0.241 1.0080 0.0900 2.3879 0.1172 HAL2 16C6 1.159 3.661 0.434 12.0110 -0.1800 3.5818 0.2345 CTL2 17H6a 1.120 4.646 0.943 1.0080 0.0900 2.3879 0.1172 HAL2 18H6b 1.203 3.899 -0.649 1.0080 0.0900 2.3879 0.1172 HAL2 19C7 2.405 2.887 0.863 12.0110 -0.1800 3.5818 0.2345 CTL2 20H7a 3.319 3.487 0.672 1.0080 0.0900 2.3879 0.1172 HAL2 21H7b 2.397 2.717 1.959 1.0080 0.0900 2.3879 0.1172 HAL2 22C8 2.476 1.553 0.115 12.0110 -0.1800 3.5818 0.2345 CTL2 23H8a 2.484 1.724 -0.981 1.0080 0.0900 2.3879 0.1172 HAL2 24H8b 1.562 0.953 0.306 1.0080 0.0900 2.3879 0.1172 HAL2 25C9 3.726 0.776 0.545 12.0110 -0.1800 3.5818 0.2345 CTL2 26H9a 4.639 1.377 0.354 1.0080 0.0900 2.3879 0.1172 HAL2 27H9b 3.718 0.606 1.641 1.0080 0.0900 2.3879 0.1172 HAL2 28C10 3.797 -0.561 -0.205 12.0110 -0.1800 3.5818 0.2345 CTL2 29H10a 4.719 -1.112 0.072 1.0080 0.0900 2.3879 0.1172 HAL2 30H10b 3.883 -0.388 -1.297 1.0080 0.0900 2.3879 0.1172 HAL2 31C11 2.553 -1.405 0.109 12.0110 -0.1800 3.5818 0.2345 CTL2 32H11a 2.467 -1.578 1.201 1.0080 0.0900 2.3879 0.1172 HAL2 33H11b 1.631 -0.854 -0.168 1.0080 0.0900 2.3879 0.1172 HAL2 34C12 2.624 -2.745 -0.642 12.0110 -0.1800 3.5818 0.2345 CTL2 35H12a 3.546 -3.296 -0.365 1.0080 0.0900 2.3879 0.1172 HAL2 36H12b 2.710 -2.572 -1.735 1.0080 0.0900 2.3879 0.1172 HAL2 37C13 1.377 -3.591 -0.328 12.0110 -0.1800 3.5818 0.2345 CTL2 38H13a 1.440 -4.576 -0.836 1.0080 0.0900 2.3879 0.1172 HAL2 39H13b 1.333 -3.829 0.754 1.0080 0.0900 2.3879 0.1172 HAL2 40C14 0.106 -2.840 -0.766 12.0110 -0.1800 3.5818 0.2345 CTL2 41H14a 0.151 -2.602 -1.849 1.0080 0.0900 2.3879 0.1172 HAL2 42H14b 0.045 -1.855 -0.258 1.0080 0.0900 2.3879 0.1172 HAL2 43C15 -1.142 -3.687 -0.451 12.0110 -0.1800 3.5818 0.2345 CTL2 44H15a -1.079 -4.672 -0.959 1.0080 0.0900 2.3879 0.1172 HAL2 45H15b -1.185 -3.925 0.631 1.0080 0.0900 2.3879 0.1172 HAL2 46C16 -2.414 -2.935 -0.890 12.0110 -0.2700 3.6353 0.3266 CTL3 47H16a -3.313 -3.545 -0.663 1.0080 0.0900 2.3879 0.1005 HAL3 48H16b -2.489 -1.969 -0.349 1.0080 0.0900 2.3879 0.1005 HAL3 49H16c -2.380 -2.735 -1.980 1.0080 0.0900 2.3879 0.1005 HAL3 50 3 File created by utility MAKEMOL, package MDynaMix Coordinates taken from file hexadecane.alc Force field from file char27_lipid.ff # Number of bonds 145 0 5 1 1.52800 931.61 # CTL2-CTL3 0 5 8 1.53000 931.61 # CTL2-CTL2 0 5 6 1.11100 1293.78 # CTL2-HAL2 0 5 7 1.11100 1293.78 # CTL2-HAL2 0 1 2 1.11100 1348.21 # CTL3-HAL3 0 1 3 1.11100 1348.21 # CTL3-HAL3 0 1 4 1.11100 1348.21 # CTL3-HAL3 0 8 11 1.53000 931.61 # CTL2-CTL2 0 8 9 1.11100 1293.78 # CTL2-HAL2 0 8 10 1.11100 1293.78 # CTL2-HAL2 0 11 14 1.53000 931.61 # CTL2-CTL2 0 11 12 1.11100 1293.78 # CTL2-HAL2 0 11 13 1.11100 1293.78 # CTL2-HAL2 0 14 17 1.53000 931.61 # CTL2-CTL2 0 14 15 1.11100 1293.78 # CTL2-HAL2 0 14 16 1.11100 1293.78 # CTL2-HAL2 0 17 20 1.53000 931.61 # CTL2-CTL2 0 17 18 1.11100 1293.78 # CTL2-HAL2 0 17 19 1.11100 1293.78 # CTL2-HAL2 0 20 23 1.53000 931.61 # CTL2-CTL2 0 20 21 1.11100 1293.78 # CTL2-HAL2 0 20 22 1.11100 1293.78 # CTL2-HAL2 0 23 26 1.53000 931.61 # CTL2-CTL2 0 23 24 1.11100 1293.78 # CTL2-HAL2 0 23 25 1.11100 1293.78 # CTL2-HAL2 0 26 29 1.53000 931.61 # CTL2-CTL2 0 26 27 1.11100 1293.78 # CTL2-HAL2 0 26 28 1.11100 1293.78 # CTL2-HAL2 0 29 32 1.53000 931.61 # CTL2-CTL2 0 29 30 1.11100 1293.78 # CTL2-HAL2 0 29 31 1.11100 1293.78 # CTL2-HAL2 0 32 35 1.53000 931.61 # CTL2-CTL2 0 32 33 1.11100 1293.78 # CTL2-HAL2 0 32 34 1.11100 1293.78 # CTL2-HAL2 0 35 38 1.53000 931.61 # CTL2-CTL2 0 35 36 1.11100 1293.78 # CTL2-HAL2 0 35 37 1.11100 1293.78 # CTL2-HAL2 0 38 41 1.53000 931.61 # CTL2-CTL2 0 38 39 1.11100 1293.78 # CTL2-HAL2 0 38 40 1.11100 1293.78 # CTL2-HAL2 0 41 44 1.53000 931.61 # CTL2-CTL2 0 41 42 1.11100 1293.78 # CTL2-HAL2 0 41 43 1.11100 1293.78 # CTL2-HAL2 0 44 47 1.52800 931.61 # CTL2-CTL3 0 44 45 1.11100 1293.78 # CTL2-HAL2 0 44 46 1.11100 1293.78 # CTL2-HAL2 0 47 48 1.11100 1348.21 # CTL3-HAL3 0 47 49 1.11100 1348.21 # CTL3-HAL3 0 47 50 1.11100 1348.21 # 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 46.73 # CTL2-CTL2 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 # CTL2-HAL2 0 11 10 2.17900 94.33 # CTL2-HAL2 0 9 10 1.80200 22.61 # HAL2-HAL2 0 8 14 2.56100 46.73 # CTL2-CTL2 0 8 12 2.17900 94.33 # CTL2-HAL2 0 8 13 2.17900 94.33 # CTL2-HAL2 0 14 12 2.17900 94.33 # CTL2-HAL2 0 14 13 2.17900 94.33 # CTL2-HAL2 0 12 13 1.80200 22.61 # HAL2-HAL2 0 11 17 2.56100 46.73 # CTL2-CTL2 0 11 15 2.17900 94.33 # CTL2-HAL2 0 11 16 2.17900 94.33 # CTL2-HAL2 0 17 15 2.17900 94.33 # CTL2-HAL2 0 17 16 2.17900 94.33 # CTL2-HAL2 0 15 16 1.80200 22.61 # HAL2-HAL2 0 14 20 2.56100 46.73 # CTL2-CTL2 0 14 18 2.17900 94.33 # CTL2-HAL2 0 14 19 2.17900 94.33 # CTL2-HAL2 0 20 18 2.17900 94.33 # CTL2-HAL2 0 20 19 2.17900 94.33 # CTL2-HAL2 0 18 19 1.80200 22.61 # HAL2-HAL2 0 17 23 2.56100 46.73 # CTL2-CTL2 0 17 21 2.17900 94.33 # CTL2-HAL2 0 17 22 2.17900 94.33 # CTL2-HAL2 0 23 21 2.17900 94.33 # CTL2-HAL2 0 23 22 2.17900 94.33 # CTL2-HAL2 0 21 22 1.80200 22.61 # HAL2-HAL2 0 20 26 2.56100 46.73 # CTL2-CTL2 0 20 24 2.17900 94.33 # CTL2-HAL2 0 20 25 2.17900 94.33 # CTL2-HAL2 0 26 24 2.17900 94.33 # CTL2-HAL2 0 26 25 2.17900 94.33 # CTL2-HAL2 0 24 25 1.80200 22.61 # HAL2-HAL2 0 23 29 2.56100 46.73 # CTL2-CTL2 0 23 27 2.17900 94.33 # CTL2-HAL2 0 23 28 2.17900 94.33 # CTL2-HAL2 0 29 27 2.17900 94.33 # CTL2-HAL2 0 29 28 2.17900 94.33 # CTL2-HAL2 0 27 28 1.80200 22.61 # HAL2-HAL2⌨️ 快捷键说明
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