📄 spermin.mol
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# Spemine molecule# Preleminar .smol file# Num.of atoms:# Number of atoms 44N1 -1.251 6.250 -5.211 14.0070 -0.3000 3.2963 0.8374 NH3 1H1A -0.941 7.025 -4.591 1.0080 0.3300 0.4000 0.1926 HC 2H1B -0.989 6.515 -6.181 1.0080 0.3300 0.4000 0.1926 HC 3H1C -2.289 6.188 -5.187 1.0080 0.3300 0.4000 0.1926 HC 4C2 -0.585 4.966 -4.895 12.0110 0.1300 3.8754 0.2302 CT2 5H2A -0.887 4.261 -5.699 1.0080 0.0900 2.3520 0.0921 HA 6H2B 0.506 5.153 -4.988 1.0080 0.0900 2.3520 0.0921 HA 7C3 -0.916 4.381 -3.521 12.0110 -0.1800 3.8754 0.2302 CT2 8H3A -2.011 4.201 -3.476 1.0080 0.0900 2.3520 0.0921 HA 9H3B -0.651 5.127 -2.741 1.0080 0.0900 2.3520 0.0921 HA 10C4 -0.196 3.071 -3.195 12.0110 0.1300 3.8754 0.2302 CT2 11H4A -0.400 2.329 -3.996 1.0080 0.0900 2.3520 0.0921 HA 12H4B 0.898 3.262 -3.164 1.0080 0.0900 2.3520 0.0921 HA 13N5 -0.637 2.483 -1.886 14.0070 -0.1000 3.2963 0.8374 NP 14H5A -0.505 3.157 -1.151 1.0080 0.2400 0.4000 0.1926 HC 15H5B -1.619 2.268 -1.928 1.0080 0.2400 0.4000 0.1926 HC 16C6 0.129 1.236 -1.549 12.0110 0.1300 3.8754 0.2302 CT2 17H6A 0.018 0.517 -2.389 1.0080 0.0900 2.3520 0.0921 HA 18H6B 1.206 1.492 -1.451 1.0080 0.0900 2.3520 0.0921 HA 19C7 -0.367 0.605 -0.247 12.0110 -0.1800 3.8754 0.2302 CT2 20H7A -0.276 1.353 0.569 1.0080 0.0900 2.3520 0.0921 HA 21H7B -1.443 0.347 -0.356 1.0080 0.0900 2.3520 0.0921 HA 22C8 0.378 -0.658 0.190 12.0110 -0.1800 3.8754 0.2302 CT2 23H8A 1.459 -0.411 0.266 1.0080 0.0900 2.3520 0.0921 HA 24H8B 0.253 -1.420 -0.609 1.0080 0.0900 2.3520 0.0921 HA 25C9 -0.090 -1.246 1.522 12.0110 0.1300 3.8754 0.2302 CT2 26H9A -1.179 -1.459 1.474 1.0080 0.0900 2.3520 0.0921 HA 27H9B 0.084 -0.515 2.341 1.0080 0.0900 2.3520 0.0921 HA 28N10 0.638 -2.516 1.857 14.0070 -0.1000 3.2963 0.8374 NP 29H10A 0.459 -3.197 1.138 1.0080 0.2400 0.4000 0.1926 HC 30H10B 1.629 -2.338 1.865 1.0080 0.2400 0.4000 0.1926 HC 31C11 0.211 -3.063 3.189 12.0110 0.1300 3.8754 0.2302 CT2 32H11A 0.440 -2.309 3.972 1.0080 0.0900 2.3520 0.0921 HA 33H11B -0.887 -3.235 3.181 1.0080 0.0900 2.3520 0.0921 HA 34C12 0.917 -4.374 3.539 12.0110 -0.1800 3.8754 0.2302 CT2 35H12A 2.014 -4.207 3.495 1.0080 0.0900 2.3520 0.0921 HA 36H12B 0.648 -5.134 2.774 1.0080 0.0900 2.3520 0.0921 HA 37C13 0.569 -4.926 4.923 12.0110 0.1300 3.8754 0.2302 CT2 38H13A 0.873 -4.205 5.712 1.0080 0.0900 2.3520 0.0921 HA 39H13B -0.526 -5.094 5.011 1.0080 0.0900 2.3520 0.0921 HA 40N14 1.209 -6.213 5.273 14.0070 -0.3000 3.2963 0.8374 NH3 41H14A 0.885 -7.000 4.675 1.0080 0.3300 0.4000 0.1926 HC 42H14B 2.248 -6.173 5.249 1.0080 0.3300 0.4000 0.1926 HC 43H14C 0.939 -6.447 6.249 1.0080 0.3300 0.4000 0.1926 HC 44 3 File created by utility MAKEMOL, package MDynaMix Coordinates taken from file spermin.smol Force field from file generic.ff # Number of bonds 103 0 1 2 1.04000 1687.00 # NH3 -HC 0 1 3 1.04000 1687.00 # NH3 -HC 0 1 4 1.04000 1687.00 # NH3 -HC 0 1 5 1.48000 837.40 # NH3 -HC 0 5 6 1.11100 1294.00 # NH3 -HC 0 5 7 1.11100 1294.00 # NH3 -HC 0 5 8 1.53000 944.00 # NH3 -HC 0 8 9 1.11100 1294.00 # NH3 -HC 0 8 10 1.11100 1294.00 # NH3 -HC 0 8 11 1.53000 944.00 # NH3 -HC 0 11 12 1.11100 1294.00 # NH3 -HC 0 11 13 1.11100 1294.00 # NH3 -HC 0 11 14 1.50200 1340.00 # NH3 -HC 0 14 15 1.00600 1926.00 # NH3 -HC 0 14 16 1.00600 1926.00 # NH3 -HC 0 14 17 1.50200 1340.00 # NH3 -HC 0 17 18 1.11100 1294.00 # NH3 -HC 0 17 19 1.11100 1294.00 # NH3 -HC 0 17 20 1.53000 944.00 # NH3 -HC 0 20 21 1.11100 1294.00 # NH3 -HC 0 20 22 1.11100 1294.00 # NH3 -HC 0 20 23 1.53000 944.00 # NH3 -HC 0 23 24 1.11100 1294.00 # NH3 -HC 0 23 25 1.11100 1294.00 # NH3 -HC 0 23 26 1.53000 944.00 # NH3 -HC 0 26 27 1.11100 1294.00 # NH3 -HC 0 26 28 1.11100 1294.00 # NH3 -HC 0 26 29 1.50200 1340.00 # NH3 -HC 0 29 30 1.00600 1926.00 # NH3 -HC 0 29 31 1.00600 1926.00 # NH3 -HC 0 29 32 1.50200 1340.00 # NH3 -HC 0 32 33 1.11100 1294.00 # NH3 -HC 0 32 34 1.11100 1294.00 # NH3 -HC 0 32 35 1.53000 944.00 # NH3 -HC 0 35 36 1.11100 1294.00 # NH3 -HC 0 35 37 1.11100 1294.00 # NH3 -HC 0 35 38 1.53000 944.00 # NH3 -HC 0 38 39 1.11100 1294.00 # NH3 -HC 0 38 40 1.11100 1294.00 # NH3 -HC 0 38 41 1.48000 837.40 # NH3 -HC 0 41 42 1.04000 1687.00 # NH3 -HC 0 41 43 1.04000 1687.00 # NH3 -HC 0 41 44 1.04000 1687.00 # NH3 -HC # Urey-Bradley terms (for 1-3 neigbours) 0 2 5 2.07400 83.70 # NH3 -HC 0 3 5 2.07400 83.70 # NH3 -HC 0 4 5 2.07400 83.70 # NH3 -HC 0 1 6 2.10100 146.54 # NH3 -HC 0 1 7 2.10100 146.54 # NH3 -HC 0 6 7 1.80200 22.60 # NH3 -HC 0 6 8 2.17900 94.30 # NH3 -HC 0 7 8 2.17900 94.30 # NH3 -HC 0 5 9 2.17900 94.30 # NH3 -HC 0 5 10 2.17900 94.30 # NH3 -HC 0 5 11 2.56100 46.70 # NH3 -HC 0 9 10 1.80200 22.60 # NH3 -HC 0 9 11 2.17900 94.30 # NH3 -HC 0 10 11 2.17900 94.30 # NH3 -HC 0 8 12 2.17900 94.30 # NH3 -HC 0 8 13 2.17900 94.30 # NH3 -HC 0 12 13 1.80200 22.60 # NH3 -HC 0 11 15 2.05600 16.70 # NH3 -HC 0 11 16 2.05600 16.70 # NH3 -HC 0 15 17 2.05600 16.70 # NH3 -HC 0 16 17 2.05600 16.70 # NH3 -HC 0 18 19 1.80200 22.60 # NH3 -HC 0 18 20 2.17900 94.30 # NH3 -HC 0 19 20 2.17900 94.30 # NH3 -HC 0 17 21 2.17900 94.30 # NH3 -HC 0 17 22 2.17900 94.30 # NH3 -HC 0 17 23 2.56100 46.70 # NH3 -HC 0 21 22 1.80200 22.60 # NH3 -HC 0 21 23 2.17900 94.30 # NH3 -HC 0 22 23 2.17900 94.30 # NH3 -HC 0 20 24 2.17900 94.30 # NH3 -HC 0 20 25 2.17900 94.30 # NH3 -HC 0 20 26 2.56100 46.70 # NH3 -HC 0 24 25 1.80200 22.60 # NH3 -HC 0 24 26 2.17900 94.30 # NH3 -HC 0 25 26 2.17900 94.30 # NH3 -HC 0 23 27 2.17900 94.30 # NH3 -HC 0 23 28 2.17900 94.30 # NH3 -HC 0 27 28 1.80200 22.60 # NH3 -HC 0 26 30 2.05600 16.70 # NH3 -HC 0 26 31 2.05600 16.70 # NH3 -HC 0 30 32 2.05600 16.70 # NH3 -HC 0 31 32 2.05600 16.70 # NH3 -HC 0 33 34 1.80200 22.60 # NH3 -HC 0 33 35 2.17900 94.30 # NH3 -HC 0 34 35 2.17900 94.30 # NH3 -HC 0 32 36 2.17900 94.30 # NH3 -HC 0 32 37 2.17900 94.30 # NH3 -HC 0 32 38 2.56100 46.70 # NH3 -HC 0 36 37 1.80200 22.60 # NH3 -HC 0 36 38 2.17900 94.30 # NH3 -HC 0 37 38 2.17900 94.30 # NH3 -HC 0 35 39 2.17900 94.30 # NH3 -HC 0 35 40 2.17900 94.30 # NH3 -HC 0 39 40 1.80200 22.60 # NH3 -HC 0 39 41 2.10100 146.54 # NH3 -HC 0 40 41 2.10100 146.54 # NH3 -HC 0 38 42 2.07400 83.70 # NH3 -HC 0 38 43 2.07400 83.70 # NH3 -HC 0 38 44 2.07400 83.70 # NH3 -HC # Number of angles 84 2 1 3 109.5000 184.20 # HC -NH3 -HC 2 1 4 109.5000 184.20 # HC -NH3 -HC 2 1 5 109.5000 125.60 # HC -NH3 -CT2 3 1 4 109.5000 184.20 # HC -NH3 -HC 3 1 5 109.5000 125.60 # HC -NH3 -CT2 4 1 5 109.5000 125.60 # HC -NH3 -CT2 1 5 6 107.5000 188.40 # NH3 -CT2 -HA 1 5 7 107.5000 188.40 # NH3 -CT2 -HA 1 5 8 110.0000 283.50 # NH3 -CT2 -CT2 6 5 7 109.0000 148.60 # HA -CT2 -HA 6 5 8 110.1000 111.00 # HA -CT2 -CT2 7 5 8 110.1000 111.00 # HA -CT2 -CT2 5 8 9 110.1000 111.00 # CT2 -CT2 -HA 5 8 10 110.1000 111.00 # CT2 -CT2 -HA 5 8 11 113.6000 244.30 # CT2 -CT2 -CT2 9 8 10 109.0000 148.60 # HA -CT2 -HA 9 8 11 110.1000 111.00 # HA -CT2 -CT2 10 8 11 110.1000 111.00 # HA -CT2 -CT2 8 11 12 110.1000 111.00 # CT2 -CT2 -HA 8 11 13 110.1000 111.00 # CT2 -CT2 -HA 8 11 14 108.5000 293.00 # CT2 -CT2 -NP 12 11 13 109.0000 148.60 # HA -CT2 -HA 12 11 14 109.1500 215.60 # HA -CT2 -NP 13 11 14 109.1500 215.60 # HA -CT2 -NP 11 14 15 109.5000 138.10 # CT2 -NP -HC 11 14 16 109.5000 138.10 # CT2 -NP -HC 11 14 17 111.0000 418.70 # CT2 -NP -CT2 15 14 16 107.5000 213.50 # HC -NP -HC 15 14 17 109.5000 138.10 # HC -NP -CT2 ⌨️ 快捷键说明
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