conf.gro

最著名最快的分子模拟软件

Pure Methanol - Yummie!
  648
    1MeOH   Me1    1   1.090   1.374   0.894 -0.2255  0.0272 -0.0476
    1MeOH    O2    2   1.205   1.439   0.863  0.3805 -0.9040  0.2153
    1MeOH    H3    3   1.174   1.533   0.851  0.7376 -0.5702  1.7130
    2MeOH   Me1    4   0.880   2.217   2.107 -0.1916  0.3992  0.0637
    2MeOH    O2    5   0.942   2.338   2.101  0.1335  0.2004 -0.7912
    2MeOH    H3    6   1.041   2.331   2.089  0.0491  1.2251 -2.2802
    3MeOH   Me1    7   0.054   0.270   0.583 -0.2184 -0.4690  0.4337
    3MeOH    O2    8   0.106   0.156   0.637 -0.2226 -0.3379  0.7165
    3MeOH    H3    9   0.028   0.124   0.691  0.5781 -0.5174  1.7865
    4MeOH   Me1   10   1.153   2.054   1.209 -0.1455  0.0333 -0.2640
    4MeOH    O2   11   1.247   2.087   1.115  0.1360 -0.7813 -0.2767
    4MeOH    H3   12   1.296   2.014   1.069  2.0390  0.1305  0.1966
    5MeOH   Me1   13   0.865   0.058   1.451  0.3227  0.1925  0.0125
    5MeOH    O2   14   0.812   0.147   1.363  0.2192  0.0958 -0.0229
    5MeOH    H3   15   0.843   0.124   1.271 -1.5716 -2.0193 -0.1857
    6MeOH   Me1   16   0.827   1.906   0.995 -0.0182 -0.2740 -0.4119
    6MeOH    O2   17   0.885   1.805   0.924  0.5895 -0.0031 -0.3048
    6MeOH    H3   18   0.827   1.723   0.931  1.1719 -0.3736  0.3034
    7MeOH   Me1   19   1.116   2.072   0.487  0.0718 -0.3500 -0.6856
    7MeOH    O2   20   1.003   2.145   0.475  0.1881 -0.0372  0.0616
    7MeOH    H3   21   0.987   2.179   0.382  0.6446 -4.1336 -1.7385
    8MeOH   Me1   22   0.856   1.192   1.951  0.3846 -0.1298 -0.3814
    8MeOH    O2   23   0.774   1.294   1.913  0.5179  0.0192 -0.2651
    8MeOH    H3   24   0.683   1.291   1.953  0.6883 -2.8780  0.0743
    9MeOH   Me1   25   0.357   1.973   0.382 -0.4174  0.4104  0.1013
    9MeOH    O2   26   0.341   1.904   0.266 -0.2348  0.6022 -0.0362
    9MeOH    H3   27   0.245   1.878   0.258  0.3645 -1.5239 -1.1909
   10MeOH   Me1   28   1.359  -0.000   1.580 -0.4676  0.3648 -0.3065
   10MeOH    O2   29   1.335   0.101   1.492 -0.1495  0.2158 -0.5710
   10MeOH    H3   30   1.300   0.179   1.544  0.1198  1.9543 -2.8846
   11MeOH   Me1   31   1.504   1.627   0.318 -0.5866  0.4657 -0.1467
   11MeOH    O2   32   1.461   1.518   0.250  0.2263  0.3260 -0.4423
   11MeOH    H3   33   1.506   1.441   0.297 -0.4144 -0.3501 -0.9195
   12MeOH   Me1   34   1.708   0.972   0.612  0.5795  0.4416  0.0722
   12MeOH    O2   35   1.684   1.105   0.595  0.2307  0.3046 -0.5295
   12MeOH    H3   36   1.756   1.148   0.541 -0.9794  3.5824  0.2210
   13MeOH   Me1   37   1.170   1.401   1.477 -0.4994  0.2465  0.2313
   13MeOH    O2   38   1.150   1.288   1.405  0.0795  0.0095  0.4379
   13MeOH    H3   39   1.142   1.213   1.471 -1.4046  1.1080  1.5789
   14MeOH   Me1   40   0.946   1.669   1.317  0.3931  0.1345  0.3955
   14MeOH    O2   41   0.839   1.595   1.356 -0.1834  0.9129  0.3204
   14MeOH    H3   42   0.858   1.498   1.341  2.8331  1.6319 -1.3601
   15MeOH   Me1   43   1.767   1.407   1.615  0.3040  0.1915 -0.4104
   15MeOH    O2   44   1.710   1.459   1.727  0.0978  0.5720 -0.6861
   15MeOH    H3   45   1.777   1.515   1.776  0.8400 -0.9691  0.1449
   16MeOH   Me1   46   1.588   1.200   0.277  0.7456  0.0101  0.5015
   16MeOH    O2   47   1.564   1.312   0.351 -0.4691  0.2584 -0.2319
   16MeOH    H3   48   1.525   1.274   0.435 -1.1952  1.2135 -0.1281
   17MeOH   Me1   49   1.572   1.319   1.089 -0.0367 -0.7312 -0.4150
   17MeOH    O2   50   1.509   1.408   1.007  0.1140 -0.0101  0.2386
   17MeOH    H3   51   1.554   1.419   0.918  1.7637 -1.0204  0.8954
   18MeOH   Me1   52   1.263   0.173   2.061  0.7948  0.1288  0.5075
   18MeOH    O2   53   1.188   0.090   1.984 -0.1655  0.5485  0.9835
   18MeOH    H3   54   1.225  -0.002   1.974  1.4573  1.2200  0.4331
   19MeOH   Me1   55   2.058   2.049   1.615  0.2521  0.1903 -0.7252
   19MeOH    O2   56   2.113   1.933   1.570  0.1981  0.0479 -0.4242
   19MeOH    H3   57   2.052   1.904   1.497 -0.0805  1.9982 -1.0306
   20MeOH   Me1   58   0.796   1.881   1.986 -0.8181 -0.5122  0.1069
   20MeOH    O2   59   0.894   1.830   1.906 -0.2000  0.2545  0.3686
   20MeOH    H3   60   0.925   1.900   1.841  0.1112 -1.4709 -1.4284
   21MeOH   Me1   61   2.221   0.549   0.179  0.5571  0.0605  0.4212
   21MeOH    O2   62   2.116   0.557   0.265 -0.1607 -0.6031 -0.3802
   21MeOH    H3   63   2.028   0.542   0.219 -0.3587  0.7900 -0.4961
   22MeOH   Me1   64   1.660   1.473   2.343  0.1618 -0.1099 -0.2820
   22MeOH    O2   65   1.686   1.478   2.210  0.4140 -0.0921 -0.2331
   22MeOH    H3   66   1.612   1.431   2.163 -0.5015  0.3319  0.7442
   23MeOH   Me1   67   2.149   0.145   1.113  0.2246 -0.1885  0.6103
   23MeOH    O2   68   2.093   0.076   1.011  0.1888  0.5065  0.1585
   23MeOH    H3   69   2.000   0.046   1.033  0.5073 -1.4024 -0.8993
   24MeOH   Me1   70   2.035   1.550   0.316 -0.2081 -0.4768 -0.0815
   24MeOH    O2   71   2.081   1.586   0.438  0.7235 -0.4510 -0.4363
   24MeOH    H3   72   2.016   1.651   0.477  1.3393 -0.9639  1.5944
   25MeOH   Me1   73   0.146   1.501   1.720 -0.3605  0.5198  0.6368
   25MeOH    O2   74   0.224   1.561   1.814  0.8934  0.2993 -0.2264
   25MeOH    H3   75   0.307   1.609   1.786  1.7588  1.1457  3.3662
   26MeOH   Me1   76   0.705   1.860   1.502 -0.5076  0.5454 -0.2195
   26MeOH    O2   77   0.652   1.735   1.504  0.8793 -0.0644 -0.2614
   26MeOH    H3   78   0.716   1.670   1.462 -0.4312 -0.9382 -0.9891
   27MeOH   Me1   79   1.803   1.643   0.921 -0.3605 -0.3092 -0.2958
   27MeOH    O2   80   1.874   1.711   1.014 -0.1428 -0.4141 -0.3844
   27MeOH    H3   81   1.911   1.792   0.970 -0.3793 -1.5531 -2.8141
   28MeOH   Me1   82   0.528   0.901   2.165  0.2380  0.3020  0.2218
   28MeOH    O2   83   0.562   1.031   2.144  0.1642  0.2131 -0.4687
   28MeOH    H3   84   0.551   1.075   2.233  0.2777  2.2463 -1.3993
   29MeOH   Me1   85   1.574   2.184   2.229  0.1301  0.2607  0.2941
   29MeOH    O2   86   1.537   2.241   2.347 -0.2529 -0.3446  0.4693
   29MeOH    H3   87   1.471   2.315   2.332  0.5605  0.4410  0.6323
   30MeOH   Me1   88   0.774   0.910   1.428 -0.8052 -0.7137  0.1776
   30MeOH    O2   89   0.802   0.833   1.536 -0.2226 -0.8233 -0.0457
   30MeOH    H3   90   0.724   0.846   1.598 -0.9499  0.3749 -1.1551
   31MeOH   Me1   91   2.229   0.796   0.983 -0.2086 -0.5029 -0.3731
   31MeOH    O2   92   2.207   0.783   1.117  0.6356  0.3951 -0.1291
   31MeOH    H3   93   2.122   0.734   1.135  0.3705  0.7380 -0.4228
   32MeOH   Me1   94   1.913   0.594   1.527 -0.1637 -0.5697  0.1590
   32MeOH    O2   95   1.856   0.710   1.569  0.0929 -0.2400 -0.4026
   32MeOH    H3   96   1.792   0.742   1.499 -1.7688  0.5023  1.5090
   33MeOH   Me1   97   0.989   2.334   0.148 -0.2832 -0.1280 -0.4224
   33MeOH    O2   98   1.030   2.225   0.217  0.1276  0.4114  0.1945
   33MeOH    H3   99   1.055   2.155   0.150 -2.2925  0.6138 -1.0113
   34MeOH   Me1  100   0.068   1.298   1.369  0.3601 -0.3797 -0.2796
   34MeOH    O2  101   0.189   1.258   1.416  0.5663  0.1115 -0.3912
   34MeOH    H3  102   0.262   1.325   1.400 -0.6069  1.2040 -1.3122
   35MeOH   Me1  103  -0.014   1.143   1.095 -0.0895 -0.1401  0.0890
   35MeOH    O2  104   0.058   1.074   1.002  0.1085  0.2502 -0.0471
   35MeOH    H3  105   0.108   1.008   1.058 -1.9189 -1.9046 -0.6489
   36MeOH   Me1  106   2.045   0.871   0.531  0.0712 -0.0957 -0.7292
   36MeOH    O2  107   2.023   0.966   0.626 -0.2369 -0.6123 -0.2765
   36MeOH    H3  108   2.107   0.962   0.681  0.5614 -0.6444 -1.4669
   37MeOH   Me1  109   0.115   1.889   1.130 -0.1776  0.2605 -0.2942
   37MeOH    O2  110   0.197   1.838   1.034  0.0799 -0.2826  0.2086
   37MeOH    H3  111   0.293   1.827   1.058 -0.4613 -0.6332  2.4563
   38MeOH   Me1  112   1.491   1.706   1.676  0.2367  0.1636  0.5240
   38MeOH    O2  113   1.376   1.656   1.729  0.2370 -0.7927 -0.3444
   38MeOH    H3  114   1.352   1.709   1.810 -0.2876  0.2856 -1.1706
   39MeOH   Me1  115   1.869   0.746   1.930 -0.0764  0.3021 -0.0952
   39MeOH    O2  116   1.793   0.854   1.900 -0.5052  0.0426  0.0585
   39MeOH    H3  117   1.714   0.851   1.962  0.5544  0.6541  1.4651
   40MeOH   Me1  118   0.284   1.518   2.116 -0.0835 -0.2335 -0.4762
   40MeOH    O2  119   0.362   1.407   2.124  0.2917  0.0230 -0.5106
   40MeOH    H3  120   0.422   1.401   2.045  0.9110 -1.3557  0.0352
   41MeOH   Me1  121   0.631   0.356   0.459 -0.2674  0.0349  0.7143
   41MeOH    O2  122   0.555   0.449   0.395  0.3599  0.1244  0.0893
   41MeOH    H3  123   0.553   0.421   0.299  0.1832  0.6577 -0.0650
   42MeOH   Me1  124   0.530  -0.033  -0.011 -0.8073 -0.1722 -0.3897
   42MeOH    O2  125   0.539   0.077   0.068 -0.1414 -0.3423 -0.2250
   42MeOH    H3  126   0.533   0.059   0.166  0.8429 -0.5411 -0.1871
   43MeOH   Me1  127   1.347   0.556   0.283  0.5275  0.7063  0.7077
   43MeOH    O2  128   1.380   0.426   0.307 -0.6672  0.3830  0.6515
   43MeOH    H3  129   1.304   0.363   0.325  1.1618 -2.1843  0.0053
   44MeOH   Me1  130   0.118   1.929   2.266  0.0373 -0.3611 -0.2239
   44MeOH    O2  131  -0.012   1.888   2.263  0.0759 -0.4896 -0.1192
   44MeOH    H3  132  -0.038   1.889   2.166  1.4260 -0.7869 -0.5190
   45MeOH   Me1  133   1.985   1.919   0.470 -0.3493  0.3327  0.7044
   45MeOH    O2  134   1.976   1.802   0.539  0.4075 -0.0470  0.1779
   45MeOH    H3  135   2.043   1.818   0.612 -1.5327  2.8060  1.5226
   46MeOH   Me1  136   1.832   0.213   2.407  0.0710 -0.1597  0.0882
   46MeOH    O2  137   1.731   0.189   2.319  0.0677  0.2321 -0.0128
   46MeOH    H3  138   1.744   0.257   2.247  1.2931 -0.5474 -0.5517
   47MeOH   Me1  139   2.115   2.174   1.243  0.3549  0.4758 -0.0904
   47MeOH    O2  140   2.134   2.128   1.116  0.5023  0.6171 -0.1193
   47MeOH    H3  141   2.228   2.153   1.092  0.1706  1.9242 -0.1299
   48MeOH   Me1  142   1.479   0.984   0.963  0.1853 -0.0977  0.2463
   48MeOH    O2  143   1.355   0.968   0.909 -0.1168 -0.0371  0.9161
   48MeOH    H3  144   1.375   0.914   0.827 -0.0551  1.4850 -0.1296
   49MeOH   Me1  145   0.438   1.071   0.333  0.3101 -0.3484 -0.0008
   49MeOH    O2  146   0.406   1.116   0.208  0.5298  0.4809  0.2331
   49MeOH    H3  147   0.333   1.184   0.202 -0.4401 -0.3946  1.5223
   50MeOH   Me1  148   0.922   0.895   2.210 -0.0845 -0.0352 -0.6628
   50MeOH    O2  149   1.025   0.983   2.197 -0.5423  0.5471 -0.3902
   50MeOH    H3  150   1.046   0.994   2.100 -3.1280  0.3170 -1.0229
   51MeOH   Me1  151   0.546   1.224   1.497  0.6789  0.0640 -0.0344
   51MeOH    O2  152   0.561   1.359   1.494 -0.1302  0.1578 -0.0127
   51MeOH    H3  153   0.635   1.386   1.555  0.6698  1.0679 -1.3227
   52MeOH   Me1  154   0.944   2.123   1.648 -0.2256 -0.3632  0.0514
   52MeOH    O2  155   0.870   2.039   1.725  0.2069 -0.2388  0.6106
   52MeOH    H3  156   0.791   2.093   1.752  0.7349  1.3763 -0.9274
   53MeOH   Me1  157   0.415   2.028   1.754 -0.9525 -0.2627  0.4172
   53MeOH    O2  158   0.458   2.077   1.874  0.5542 -0.4907 -0.0019
   53MeOH    H3  159   0.376   2.118   1.915  1.2732  1.4340 -0.3768
   54MeOH   Me1  160   2.175  -0.011   0.719  0.0591 -0.1353 -0.5894
   54MeOH    O2  161   2.222   0.105   0.772 -0.5937 -0.1721  0.0862
   54MeOH    H3  162   2.166   0.128   0.852  0.4257  2.1061  0.2350
   55MeOH   Me1  163   1.849   1.049   1.026  0.2298 -0.0775  0.3642
   55MeOH    O2  164   1.885   0.931   0.968 -0.0384  0.0506 -0.0643
   55MeOH    H3  165   1.946   0.953   0.891 -1.2260  2.3805 -0.4377
   56MeOH   Me1  166   0.590   0.725   0.593  0.3871 -0.0963 -0.0275
   56MeOH    O2  167   0.589   0.592   0.618  0.3262 -0.1153 -0.1338
   56MeOH    H3  168   0.566   0.550   0.530  0.9592 -0.5738 -0.0823
   57MeOH   Me1  169   2.032   1.351   0.823  0.5413  0.4476 -0.0550
   57MeOH    O2  170   2.110   1.259   0.759 -0.3161 -0.2168 -0.1527
   57MeOH    H3  171   2.200   1.301   0.764 -0.6814  0.5993 -0.2307
   58MeOH   Me1  172   0.905   0.417   0.193  0.2552  0.4818 -0.0729
   58MeOH    O2  173   1.028   0.358   0.200  0.0408  0.0414 -0.0155
   58MeOH    H3  174   1.052   0.362   0.297 -0.8836 -0.7443  0.2603
   59MeOH   Me1  175   0.336   0.999   0.820 -0.2645 -0.3151 -0.2842
   59MeOH    O2  176   0.297   0.930   0.931 -0.2692 -0.2904 -0.2710
   59MeOH    H3  177   0.266   0.839   0.903  0.7939 -0.8404  0.2681
   60MeOH   Me1  178  -0.055   1.500   1.100 -0.9573 -0.0950 -0.1476
   60MeOH    O2  179   0.046   1.460   1.019 -0.0251  0.1413  0.8754
   60MeOH    H3  180   0.135   1.469   1.065  0.2609  2.5060 -0.0260
   61MeOH   Me1  181   0.863   1.526   1.684  0.0891 -0.0179 -0.5820
   61MeOH    O2  182   0.790   1.416   1.653  0.0411 -0.1423 -0.0371
   61MeOH    H3  183   0.803   1.359   1.734  2.3046 -0.1273 -0.3149
   62MeOH   Me1  184   1.197   1.083   1.907  0.1441  0.1891  0.4334
   62MeOH    O2  185   1.121   0.979   1.950  0.1110 -0.0916 -0.3021
   62MeOH    H3  186   1.160   0.902   1.898  1.7741  0.8838 -0.5496
   63MeOH   Me1  187   2.308   1.290   0.417 -0.5728  0.6002  0.5888
   63MeOH    O2  188   2.333   1.415   0.369 -0.3661  0.1889 -0.3877
   63MeOH    H3  189   2.244   1.459   0.371 -0.9799 -0.9920 -0.7041
   64MeOH   Me1  190   0.216   2.263   2.056  0.5592  0.5398  0.2283
   64MeOH    O2  191   0.197   2.164   1.965  0.2324  0.0219  0.8539
   64MeOH    H3  192   0.113   2.111   1.980 -1.4993  2.1205 -0.7097
   65MeOH   Me1  193   0.243   0.661   0.723 -0.3122  0.1147  0.0698
   65MeOH    O2  194   0.246   0.693   0.855 -0.0068  0.7304 -0.0835
   65MeOH    H3  195   0.207   0.611   0.896  1.3374 -0.3369 -0.8824
   66MeOH   Me1  196   2.069   0.511   0.614  0.1708  0.0097  0.3006
   66MeOH    O2  197   2.175   0.552   0.539  0.2412 -0.0100  0.3912
   66MeOH    H3  198   2.136   0.541   0.448 -0.2191 -0.1492  0.6027
   67MeOH   Me1  199   0.096   2.154   1.615  0.1502 -0.1929  0.0553
   67MeOH    O2  200   0.168   2.056   1.555  0.0980 -0.2419  0.0734
   67MeOH    H3  201   0.096   1.988   1.540  0.5492 -0.3666 -1.9324
   68MeOH   Me1  202   1.452   1.253   1.703 -0.1240 -0.0202 -0.4686
   68MeOH    O2  203   1.515   1.312   1.808 -0.7004 -0.5690  0.2006
   68MeOH    H3  204   1.588   1.373   1.777 -1.5054 -0.7691 -2.3209
   69MeOH   Me1  205   0.509   1.833   2.299 -0.2158  0.3046  0.1285
   69MeOH    O2  206   0.644   1.823   2.286 -0.2796 -0.1991 -0.1788
   69MeOH    H3  207   0.665   1.726   2.275 -0.9589 -0.5213  1.1579
   70MeOH   Me1  208   1.311   0.437   1.025  0.2821 -0.1943 -0.2747
   70MeOH    O2  209   1.443   0.465   1.011  0.2847 -0.0926 -0.0396
   70MeOH    H3  210   1.466   0.499   1.102  0.9786 -0.8756  0.0956
   71MeOH   Me1  211   2.266   0.095   0.025 -0.4605 -0.0901 -0.1077
   71MeOH    O2  212   2.368   0.161  -0.035 -0.1979 -0.4105 -0.0193
   71MeOH    H3  213   2.430   0.199   0.034 -0.7589 -1.6968  1.2298
   72MeOH   Me1  214   0.096   0.865   0.321  0.2119  0.8203 -0.0629
   72MeOH    O2  215   0.068   0.867   0.187 -0.3306 -1.1357 -0.0166
   72MeOH    H3  216   0.123   0.802   0.136  0.3747  0.7404 -1.7866