📄 conf.gro
字号:
Generated by trjconv : Pure Methanol - Yummie! (and some water) t= 1.00000 1296 1MeOH Me1 1 1.154 1.388 0.710 1MeOH O2 2 1.195 1.470 0.609 1MeOH H3 3 1.178 1.562 0.644 2MeOH Me1 4 0.696 2.218 2.059 2MeOH O2 5 0.639 2.337 2.026 2MeOH H3 6 0.623 2.317 1.929 3MeOH Me1 7 4.610 0.146 0.540 3MeOH O2 8 4.675 0.072 0.634 3MeOH H3 9 4.615 0.032 0.703 4MeOH Me1 10 1.162 2.035 1.323 4MeOH O2 11 1.295 2.047 1.348 4MeOH H3 12 1.333 2.024 1.259 5MeOH Me1 13 0.790 0.141 1.503 5MeOH O2 14 0.708 0.168 1.397 5MeOH H3 15 0.702 0.090 1.335 6MeOH Me1 16 0.978 1.913 0.933 6MeOH O2 17 0.990 1.800 0.859 6MeOH H3 18 0.901 1.754 0.857 7MeOH Me1 19 1.138 2.190 0.453 7MeOH O2 20 1.043 2.124 0.381 7MeOH H3 21 1.066 2.112 0.285 8MeOH Me1 22 0.887 1.120 1.981 8MeOH O2 23 0.804 1.179 1.892 8MeOH H3 24 0.711 1.184 1.928 9MeOH Me1 25 0.295 1.883 0.085 9MeOH O2 26 0.311 1.768 0.015 9MeOH H3 27 0.284 1.770 -0.082 10MeOH Me1 28 1.232 -0.001 1.494 10MeOH O2 29 1.200 0.103 1.412 10MeOH H3 30 1.221 0.189 1.460 11MeOH Me1 31 1.509 1.676 0.328 11MeOH O2 32 1.403 1.609 0.275 11MeOH H3 33 1.416 1.514 0.302 12MeOH Me1 34 1.692 1.119 0.697 12MeOH O2 35 1.622 1.018 0.639 12MeOH H3 36 1.685 0.965 0.582 13MeOH Me1 37 1.154 1.350 1.266 13MeOH O2 38 1.059 1.265 1.220 13MeOH H3 39 1.063 1.177 1.267 14MeOH Me1 40 0.800 1.756 1.248 14MeOH O2 41 0.731 1.655 1.307 14MeOH H3 42 0.762 1.566 1.272 15MeOH Me1 43 1.772 1.463 1.861 15MeOH O2 44 1.736 1.466 1.730 15MeOH H3 45 1.788 1.546 1.699 16MeOH Me1 46 1.542 1.342 0.358 16MeOH O2 47 1.425 1.335 0.426 16MeOH H3 48 1.443 1.264 0.493 17MeOH Me1 49 1.594 1.338 1.025 17MeOH O2 50 1.518 1.439 0.976 17MeOH H3 51 1.503 1.423 0.878 18MeOH Me1 52 1.169 0.173 2.126 18MeOH O2 53 1.223 0.112 2.017 18MeOH H3 54 1.252 0.019 2.038 19MeOH Me1 55 2.094 2.190 1.669 19MeOH O2 56 2.148 2.077 1.618 19MeOH H3 57 2.098 2.036 1.542 20MeOH Me1 58 0.799 1.750 1.832 20MeOH O2 59 0.903 1.837 1.824 20MeOH H3 60 0.874 1.921 1.779 21MeOH Me1 61 2.096 0.498 0.142 21MeOH O2 62 2.118 0.414 0.246 21MeOH H3 63 2.098 0.319 0.224 22MeOH Me1 64 1.667 1.507 2.314 22MeOH O2 65 1.688 1.519 2.180 22MeOH H3 66 1.624 1.460 2.132 23MeOH Me1 67 2.183 2.308 1.068 23MeOH O2 68 2.147 2.196 0.999 23MeOH H3 69 2.084 2.139 1.053 24MeOH Me1 70 2.178 1.799 0.347 24MeOH O2 71 2.229 1.687 0.404 24MeOH H3 72 2.170 1.665 0.481 25MeOH Me1 73 0.184 1.666 1.868 25MeOH O2 74 0.211 1.705 1.741 25MeOH H3 75 0.305 1.670 1.734 26MeOH Me1 76 0.550 1.869 1.513 26MeOH O2 77 0.632 1.764 1.534 26MeOH H3 78 0.666 1.753 1.441 27MeOH Me1 79 1.808 1.734 0.906 27MeOH O2 80 1.888 1.707 1.013 27MeOH H3 81 1.984 1.702 0.986 28MeOH Me1 82 0.554 0.997 2.247 28MeOH O2 83 0.594 1.126 2.227 28MeOH H3 84 0.610 1.165 2.318 29MeOH Me1 85 1.206 2.327 0.126 29MeOH O2 86 1.314 2.256 0.082 29MeOH H3 87 1.370 2.312 0.022 30MeOH Me1 88 0.665 0.883 1.330 30MeOH O2 89 0.707 0.817 1.441 30MeOH H3 90 0.640 0.837 1.512 31MeOH Me1 91 2.472 0.696 1.030 31MeOH O2 92 2.381 0.661 1.125 31MeOH H3 93 2.305 0.624 1.074 32MeOH Me1 94 2.022 0.547 1.506 32MeOH O2 95 2.096 0.569 1.394 32MeOH H3 96 2.065 0.658 1.360 33MeOH Me1 97 0.871 0.072 0.254 33MeOH O2 98 0.858 0.016 0.131 33MeOH H3 99 0.897 -0.076 0.141 34MeOH Me1 100 4.465 1.417 1.394 34MeOH O2 101 4.381 1.432 1.500 34MeOH H3 102 4.321 1.352 1.506 35MeOH Me1 103 4.564 0.960 1.051 35MeOH O2 104 4.603 0.960 1.182 35MeOH H3 105 4.696 0.999 1.185 36MeOH Me1 106 2.185 1.054 0.614 36MeOH O2 107 2.097 1.112 0.528 36MeOH H3 108 2.100 1.059 0.444 37MeOH Me1 109 0.124 1.753 0.859 37MeOH O2 110 0.200 1.857 0.903 37MeOH H3 111 0.253 1.827 0.982 38MeOH Me1 112 1.505 1.503 1.480 38MeOH O2 113 1.385 1.566 1.492 38MeOH H3 114 1.363 1.597 1.584 39MeOH Me1 115 1.969 0.864 1.853 39MeOH O2 116 1.894 0.978 1.844 39MeOH H3 117 1.839 0.981 1.927 40MeOH Me1 118 0.368 1.446 2.216 40MeOH O2 119 0.380 1.321 2.165 40MeOH H3 120 0.476 1.306 2.138 41MeOH Me1 121 0.551 0.263 0.472 41MeOH O2 122 0.448 0.334 0.418 41MeOH H3 123 0.464 0.339 0.320 42MeOH Me1 124 0.457 -0.007 0.041 42MeOH O2 125 0.534 0.091 0.096 42MeOH H3 126 0.628 0.063 0.075 43MeOH Me1 127 1.426 0.510 0.299 43MeOH O2 128 1.469 0.413 0.384 43MeOH H3 129 1.392 0.387 0.442 44MeOH Me1 130 4.655 1.852 2.142 44MeOH O2 131 4.736 1.784 2.227 44MeOH H3 132 4.688 1.784 2.315 45MeOH Me1 133 2.007 1.997 0.594 45MeOH O2 134 2.067 1.897 0.663 45MeOH H3 135 2.101 1.932 0.750 46MeOH Me1 136 1.820 0.083 2.377 46MeOH O2 137 1.742 0.069 2.266 46MeOH H3 138 1.780 0.121 2.190 47MeOH Me1 139 2.468 2.181 1.376 47MeOH O2 140 2.590 2.232 1.345 47MeOH H3 141 2.594 2.227 1.245 48MeOH Me1 142 1.465 0.815 0.974 48MeOH O2 143 1.399 0.880 0.874 48MeOH H3 144 1.401 0.811 0.802 49MeOH Me1 145 0.517 0.985 0.471 49MeOH O2 146 0.503 1.085 0.380 49MeOH H3 147 0.408 1.116 0.369 50MeOH Me1 148 1.109 1.008 2.271 50MeOH O2 149 1.221 0.930 2.263 50MeOH H3 150 1.243 0.925 2.166 51MeOH Me1 151 0.526 1.258 1.524 51MeOH O2 152 0.550 1.389 1.499 51MeOH H3 153 0.624 1.407 1.563 52MeOH Me1 154 0.894 2.098 1.580 52MeOH O2 155 0.799 2.016 1.633 52MeOH H3 156 0.710 2.028 1.590 53MeOH Me1 157 0.280 2.042 1.731 53MeOH O2 158 0.365 2.098 1.821 53MeOH H3 159 0.315 2.148 1.892 54MeOH Me1 160 2.320 2.177 0.729 54MeOH O2 161 2.370 2.136 0.848 54MeOH H3 162 2.300 2.161 0.915 55MeOH Me1 163 2.022 1.268 0.979 55MeOH O2 164 2.041 1.152 0.911 55MeOH H3 165 2.113 1.175 0.846 56MeOH Me1 166 0.343 0.601 0.655 56MeOH O2 167 0.436 0.503 0.647 56MeOH H3 168 0.425 0.448 0.565 57MeOH Me1 169 1.967 1.549 0.662 57MeOH O2 170 2.059 1.623 0.594 57MeOH H3 171 2.079 1.709 0.642 58MeOH Me1 172 0.912 0.401 0.131 58MeOH O2 173 1.027 0.470 0.147 58MeOH H3 174 1.027 0.510 0.238 59MeOH Me1 175 0.292 0.950 0.854 59MeOH O2 176 0.276 0.939 0.989 59MeOH H3 177 0.275 0.839 0.999 60MeOH Me1 178 4.577 1.428 0.965 60MeOH O2 179 4.686 1.360 0.918 60MeOH H3 180 4.749 1.370 0.995 61MeOH Me1 181 0.857 1.388 1.631 61MeOH O2 182 0.746 1.363 1.707 61MeOH H3 183 0.778 1.291 1.768 62MeOH Me1 184 1.217 0.994 1.905 62MeOH O2 185 1.259 0.917 2.008 62MeOH H3 186 1.331 0.861 1.968 63MeOH Me1 187 2.512 1.500 0.309 63MeOH O2 188 2.483 1.630 0.337 63MeOH H3 189 2.388 1.636 0.368 64MeOH Me1 190 0.212 2.184 2.129 64MeOH O2 191 0.212 2.235 2.003 64MeOH H3 192 0.127 2.288 1.998 65MeOH Me1 193 4.695 0.623 0.477 65MeOH O2 194 4.623 0.647 0.589 65MeOH H3 195 4.639 0.739 0.625 66MeOH Me1 196 2.142 0.548 0.586 66MeOH O2 197 2.231 0.563 0.485 66MeOH H3 198 2.219 0.505 0.404 67MeOH Me1 199 0.008 2.023 1.284 67MeOH O2 200 0.044 2.053 1.412 67MeOH H3 201 0.030 1.980 1.480 68MeOH Me1 202 1.569 1.182 1.771 68MeOH O2 203 1.516 1.305 1.793 68MeOH H3 204 1.574 1.362 1.735 69MeOH Me1 205 0.579 1.819 2.134 69MeOH O2 206 0.661 1.804 2.242 69MeOH H3 207 0.728 1.735 2.215 70MeOH Me1 208 1.340 0.425 0.997 70MeOH O2 209 1.475 0.435 0.986 70MeOH H3 210 1.509 0.480 1.068 71MeOH Me1 211 2.268 0.042 0.063 71MeOH O2 212 2.233 0.173 0.065 71MeOH H3 213 2.311 0.229 0.094 72MeOH Me1 214 4.632 0.946 0.307 72MeOH O2 215 4.671 1.046 0.390 72MeOH H3 216 4.583 1.069 0.430 73MeOH Me1 217 1.297 1.778 0.681 73MeOH O2 218 1.173 1.723 0.684 73MeOH H3 219 1.108 1.779 0.736 74MeOH Me1 220 2.043 0.388 1.895 74MeOH O2 221 2.008 0.291 1.984 74MeOH H3 222 2.085 0.277 2.046 75MeOH Me1 223 0.202 0.190 -0.003 75MeOH O2 224 0.088 0.115 -0.003 75MeOH H3 225 0.111 0.039 0.058 76MeOH Me1 226 0.767 1.449 0.546 76MeOH O2 227 0.723 1.328 0.592 76MeOH H3 228 0.787 1.266 0.546 77MeOH Me1 229 1.287 1.667 1.093 77MeOH O2 230 1.419 1.680 1.062 77MeOH H3 231 1.444 1.587 1.037 78MeOH Me1 232 0.177 1.140 1.259 78MeOH O2 233 0.152 1.013 1.216 78MeOH H3 234 0.183 1.011 1.121 79MeOH Me1 235 0.472 2.263 0.358 79MeOH O2 236 0.336 2.253 0.357 79MeOH H3 237 0.296 2.317 0.422 80MeOH Me1 238 1.940 1.923 2.043 80MeOH O2 239 2.052 1.982 1.992 80MeOH H3 240 2.122 1.910 2.001 81MeOH Me1 241 0.465 1.225 0.757 81MeOH O2 242 0.583 1.267 0.810 81MeOH H3 243 0.653 1.285 0.741 82MeOH Me1 244 0.445 1.838 1.139 82MeOH O2 245 0.318 1.882 1.157 82MeOH H3 246 0.328 1.942 1.236 83MeOH Me1 247 0.639 0.540 0.943 83MeOH O2 248 0.598 0.447 0.853 83MeOH H3 249 0.530 0.486 0.792 84MeOH Me1 250 0.517 0.353 1.907 84MeOH O2 251 0.499 0.401 2.034 84MeOH H3 252 0.526 0.329 2.098 85MeOH Me1 253 0.900 0.050 0.648 85MeOH O2 254 0.784 0.109 0.609 85MeOH H3 255 0.730 0.147 0.683 86MeOH Me1 256 1.593 0.744 1.932 86MeOH O2 257 1.471 0.783 1.886 86MeOH H3 258 1.478 0.792 1.787 87MeOH Me1 259 0.533 0.145 0.983 87MeOH O2 260 0.479 0.270 0.992 87MeOH H3 261 0.520 0.329 0.924 88MeOH Me1 262 1.659 0.853 2.347 88MeOH O2 263 1.634 0.972 2.286 88MeOH H3 264 1.560 1.023 2.331 89MeOH Me1 265 2.391 1.359 2.147 89MeOH O2 266 2.428 1.317 2.023 89MeOH H3 267 2.420 1.217 2.012 90MeOH Me1 268 0.179 0.595 2.156 90MeOH O2 269 0.129 0.648 2.271 90MeOH H3 270 0.064 0.581 2.308 91MeOH Me1 271 2.306 1.241 1.708 91MeOH O2 272 2.246 1.248 1.587 91MeOH H3 273 2.159 1.201 1.600 92MeOH Me1 274 1.565 0.342 1.566 92MeOH O2 275 1.654 0.357 1.465 92MeOH H3 276 1.677 0.273 1.415 93MeOH Me1 277 1.287 1.181 0.973 93MeOH O2 278 1.219 1.072 0.929 93MeOH H3 279 1.277 0.997 0.898 94MeOH Me1 280 1.107 0.773 0.969 94MeOH O2 281 0.990 0.706 0.988 94MeOH H3 282 0.912 0.763 0.961 95MeOH Me1 283 1.491 1.676 1.798 95MeOH O2 284 1.366 1.646 1.755 95MeOH H3 285 1.297 1.674 1.822 96MeOH Me1 286 0.662 1.963 0.189 96MeOH O2 287 0.719 1.997 0.070 96MeOH H3 288 0.695 1.921 0.010 97MeOH Me1 289 1.117 0.776 0.281 97MeOH O2 290 0.989 0.729 0.287 97MeOH H3 291 0.938 0.786 0.222 98MeOH Me1 292 2.793 1.225 0.530 98MeOH O2 293 2.856 1.120 0.588 98MeOH H3 294 2.942 1.166 0.609 99MeOH Me1 295 2.142 1.584 1.766 99MeOH O2 296 2.077 1.672 1.847 99MeOH H3 297 2.154 1.720 1.888 100MeOH Me1 298 2.260 0.810 1.542 100MeOH O2 299 2.321 0.725 1.455 100MeOH H3 300 2.250 0.660 1.428 101MeOH Me1 301 1.003 0.314 1.837 101MeOH O2 302 1.139 0.308 1.836 101MeOH H3 303 1.167 0.233 1.895 102MeOH Me1 304 2.375 1.807 2.063 102MeOH O2 305 2.269 1.802 1.979 102MeOH H3 306 2.304 1.838 1.892 103MeOH Me1 307 0.716 1.317 1.177 103MeOH O2 308 0.811 1.412 1.200 103MeOH H3 309 0.897 1.362 1.214 104MeOH Me1 310 2.176 0.129 0.474 104MeOH O2 311 2.305 0.090 0.493 104MeOH H3 312 2.311 0.014 0.428 105MeOH Me1 313 1.367 1.999 0.289 105MeOH O2 314 1.433 2.116 0.270 105MeOH H3 315 1.381 2.158 0.196 106MeOH Me1 316 2.158 0.653 2.100 106MeOH O2 317 2.216 0.775 2.082 106MeOH H3 318 2.290 0.763 2.015 107MeOH Me1 319 0.196 1.054 2.198 107MeOH O2 320 0.142 1.172 2.156 107MeOH H3 321 0.218 1.236 2.148 108MeOH Me1 322 0.567 0.735 1.783 108MeOH O2 323 0.562 0.796 1.662⌨️ 快捷键说明
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