view CADDSuite-1.1/data/OpenBabel/mmffbond.par @ 6:decca54699e3

Uploaded Version 1.1
author marcel
date Thu, 12 Jan 2012 11:07:03 -0500
parents
children
line wrap: on
line source

*
*                 Copyright (c) Merck and Co., Inc., 1994
*                           All Rights Reserved
*
* MMFF BOND PARAMETERS- Rev: 26-OCT-94  Source: MMFF94
* C94  = CORE MMFF94 parameter - obtained from ab initio data
* X94  = EXTD MMFF94 parameter - fit to additional ab initio data
* E94  = r0 from fit to X-ray data, kb from empirical rule
* #C94 = r0 lies between C94 and E94 values, kb from empirical rule
* #X94 = r0 lies between X94 and E94 values, kb from empirical rule
* #E94  = r0 and k both from empirical rules
*
*   types       kb         r0    Source
0   1    1     4.258     1.508   C94
0   1    2     4.539     1.482   C94
0   1    3     4.190     1.492   C94
0   1    4     4.707     1.459   X94
0   1    5     4.766     1.093   C94
0   1    6     5.047     1.418   C94
0   1    8     5.084     1.451   C94
0   1    9     4.763     1.458   C94
0   1   10     4.664     1.436   C94
0   1   11     6.011     1.360   #C94
0   1   12     2.974     1.773   C94
0   1   13     2.529     1.949   E94
0   1   14     1.706     2.090   E94
0   1   15     2.893     1.805   C94
0   1   17     2.841     1.813   X94
0   1   18     3.258     1.772   X94
0   1   19     2.866     1.830   #X94
0   1   20     4.650     1.504   C94
0   1   22     4.286     1.482   E94
0   1   25     2.980     1.810   #X94
0   1   26     2.790     1.830   #X94
0   1   34     3.844     1.480   #C94
0   1   35     7.915     1.307   X94
0   1   37     4.957     1.486   C94
0   1   39     6.114     1.445   C94
0   1   40     4.922     1.446   C94
0   1   41     3.830     1.510   #C94
0   1   43     3.971     1.472   X94
0   1   45     3.844     1.480   X94
0   1   46     3.813     1.482   X94
0   1   54     4.267     1.461   C94
0   1   55     4.646     1.454   C94
0   1   56     4.166     1.453   C94
0   1   57     4.669     1.461   E94
0   1   58     4.329     1.451   E94
0   1   61     4.845     1.424   X94
0   1   62     4.456     1.444   X94
0   1   63     4.481     1.471   E94
0   1   64     4.518     1.469   E94
0   1   67     4.188     1.459   E94
0   1   68     4.217     1.479   C94
0   1   72     2.956     1.801   X94
0   1   73     2.608     1.839   X94
0   1   75     2.547     1.858   E94
0   1   78     4.593     1.465   E94
0   1   80     4.373     1.477   E94
0   1   81     4.512     1.441   E94
0   2    2     9.505     1.333   C94
1   2    2     5.310     1.430   #C94
1   2    3     4.565     1.468   C94
0   2    4     9.538     1.297   E94
1   2    4     5.657     1.415   E94
0   2    5     5.170     1.083   C94
0   2    6     5.520     1.373   C94
1   2    9     6.385     1.360   E94
0   2   10     6.329     1.362   E94
0   2   11     6.283     1.350   #X94
0   2   12     3.390     1.720   #X94
0   2   13     3.413     1.854   E94
0   2   14     2.062     2.025   E94
0   2   15     3.896     1.720   E94
0   2   17     3.247     1.773   E94
0   2   18     3.789     1.728   E94
0   2   19     3.052     1.811   E94
0   2   20     4.593     1.465   E94
0   2   22     4.926     1.448   E94
0   2   25     3.750     1.742   E94
0   2   30     8.166     1.331   E94
0   2   34     5.207     1.407   E94
0   2   35    10.343     1.250   #X94
1   2   37     5.007     1.449   C94
1   2   39     6.164     1.368   E94
0   2   40     6.110     1.370   #C94
0   2   41     3.746     1.505   C94
0   2   43     4.928     1.420   E94
0   2   45     4.725     1.430   #X94
0   2   46     7.466     1.325   E94
0   2   55     6.164     1.368   E94
0   2   56     6.246     1.365   E94
0   2   62     7.105     1.336   X94
1   2   63     6.030     1.400   E94
1   2   64     5.754     1.411   E94
1   2   67     4.685     1.432   E94
0   2   72     4.179     1.700   #X94
1   2   81     6.357     1.361   E94
1   3    3     4.418     1.489   C94
1   3    4     5.135     1.438   E94
0   3    5     4.650     1.101   C94
0   3    6     5.801     1.355   C94
0   3    7    12.950     1.222   C94
0   3    9    10.077     1.290   C94
1   3    9     6.273     1.364   E94
0   3   10     5.829     1.369   C94
0   3   11     6.570     1.340   E94
0   3   12     3.449     1.715   E94
0   3   15     3.536     1.748   E94
0   3   16     4.735     1.665   E94
0   3   17     2.888     1.808   E94
0   3   18     3.394     1.760   E94
0   3   20     3.298     1.530   C94
0   3   22     4.593     1.465   E94
0   3   25     3.164     1.792   E94
1   3   30     4.481     1.471   E94
0   3   35    11.012     1.237   E94
1   3   37     4.488     1.457   C94
1   3   39     5.978     1.375   E94
0   3   40     6.110     1.370   #C94
0   3   41     4.286     1.482   E94
0   3   43     4.928     1.420   X94
0   3   45     4.531     1.440   E94
0   3   48     5.412     1.398   E94
0   3   51     8.562     1.290   #X94
0   3   53     7.637     1.320   #X94
0   3   54    10.333     1.280   C94
1   3   54     2.771     1.563   E94
0   3   55     4.886     1.422   E94
0   3   56     4.907     1.421   E94
1   3   57     5.492     1.422   E94
1   3   58     5.163     1.409   E94
0   3   62     7.568     1.322   E94
1   3   63     5.468     1.423   E94
1   3   64     5.288     1.431   E94
0   3   67     8.217     1.304   E94
0   3   74     5.204     1.639   X94
0   3   75     4.191     1.710   #X94
1   3   78     5.705     1.413   E94
1   3   80     6.719     1.375   E94
0   4    4    15.206     1.200   #X94
0   4    5     5.726     1.065   X94
0   4    6     7.193     1.328   E94
0   4    7    14.916     1.176   E94
0   4    9    15.589     1.172   E94
1   4    9     7.041     1.338   E94
0   4   10     6.824     1.345   E94
0   4   15     4.330     1.690   E94
0   4   20     5.178     1.436   E94
0   4   22     5.400     1.426   E94
0   4   30    10.227     1.282   E94
1   4   37     5.445     1.424   E94
0   4   42    16.582     1.160   #X94
0   4   43     6.947     1.341   E94
1   4   63     5.633     1.416   E94
1   4   64     5.492     1.422   E94
0   5   19     2.254     1.485   X94
0   5   20     4.852     1.093   C94
0   5   22     5.191     1.082   C94
0   5   30     5.176     1.086   C94
0   5   37     5.306     1.084   C94
0   5   41     3.256     1.144   C94
0   5   57     5.633     1.076   C94
0   5   63     5.531     1.080   C94
0   5   64     5.506     1.080   C94
0   5   78     5.506     1.080   C94
0   5   80     5.633     1.076   C94
0   6    6     4.088     1.449   E94
0   6    8     5.059     1.450   C94
0   6    9     4.491     1.395   E94
0   6   10     5.982     1.410   C94
0   6   15     4.757     1.661   E94
0   6   17     5.779     1.608   E94
0   6   18     5.326     1.630   #X94
0   6   19     4.661     1.660   #X94
0   6   20     5.623     1.433   C94
0   6   21     7.794     0.972   C94
0   6   22     4.556     1.433   E94
0   6   24     7.403     0.981   C94
0   6   25     5.243     1.630   #X94
0   6   26     5.481     1.618   E94
0   6   29     7.839     0.973   C94
0   6   30     9.359     1.271   E94
0   6   33     7.143     0.986   X94
0   6   37     5.614     1.376   C94
0   6   39     4.629     1.388   E94
0   6   40     4.609     1.389   E94
0   6   41     6.754     1.342   E94
0   6   43     3.937     1.426   E94
0   6   45     4.321     1.404   X94
0   6   54     5.117     1.365   E94
0   6   55     4.772     1.381   E94
0   6   57     7.128     1.330   E94
0   6   58     4.792     1.380   E94
0   6   63     7.324     1.324   E94
0   6   64     6.664     1.345   E94
0   7   17     8.770     1.500   #X94
0   7   46     9.329     1.235   X94
0   7   74     9.129     1.490   #X94
0   8    8     3.264     1.420   E94
0   8    9     4.581     1.342   E94
0   8   10     3.909     1.378   E94
0   8   12     3.371     1.761   E94
0   8   15     4.060     1.652   E94
0   8   17     3.901     1.663   E94
0   8   19     4.254     1.700   E94
0   8   20     5.107     1.456   C94
0   8   22     4.223     1.457   E94
0   8   23     6.490     1.019   C94
0   8   25     4.629     1.660   E94
0   8   26     4.027     1.699   E94
0   8   34     3.775     1.386   E94
0   8   39     3.435     1.408   E94
0   8   40     3.710     1.390   E94
0   8   43     3.977     1.374   E94
0   8   45     4.267     1.358   E94
0   8   46     5.519     1.301   E94
0   8   55     4.229     1.360   E94
0   8   56     3.995     1.373   E94
0   9    9     7.256     1.243   E94
1   9    9     3.808     1.384   E94
0   9   10     4.480     1.347   E94
0   9   12     3.635     1.739   E94
0   9   15     3.791     1.671   E94
0   9   18     4.465     1.626   E94
0   9   19     3.687     1.741   E94
0   9   20     4.401     1.447   E94
0   9   25     5.379     1.619   E94
0   9   27     6.230     1.026   C94
0   9   34     3.223     1.423   E94
0   9   35     5.095     1.366   E94
1   9   37     5.529     1.393   E94
1   9   39     4.685     1.337   E94
0   9   40     4.382     1.352   E94
0   9   41     5.650     1.388   E94
0   9   45     4.857     1.329   E94
0   9   53     7.291     1.242   X94
0   9   54     4.991     1.323   E94
0   9   55     3.825     1.383   E94
0   9   56     4.602     1.341   E94
1   9   57     6.824     1.345   E94
0   9   62     4.749     1.334   E94
1   9   63     6.824     1.345   E94
1   9   64     5.458     1.396   E94
0   9   67     6.752     1.258   E94
1   9   78     6.644     1.351   E94
1   9   81     3.909     1.378   E94
0  10   10     3.977     1.374   E94
0  10   13     3.110     1.878   E94
0  10   14     1.967     2.029   E94
0  10   15     3.593     1.686   E94
0  10   17     3.930     1.661   E94
0  10   20     4.240     1.456   E94
0  10   22     4.970     1.418   E94
0  10   25     3.820     1.714   E94
0  10   26     3.651     1.727   E94
0  10   28     6.663     1.015   C94
0  10   34     3.960     1.375   E94
0  10   35     4.898     1.375   E94
0  10   37     5.482     1.395   E94
0  10   39     4.382     1.352   E94
0  10   40     3.841     1.382   E94
0  10   41     7.466     1.325   E94
0  10   45     3.524     1.402   E94
0  10   63     6.137     1.369   E94
0  10   64     5.952     1.376   E94
0  11   20     6.339     1.348   E94
0  11   22     5.296     1.389   X94
0  11   25     6.019     1.583   E94
0  11   26     6.204     1.575   E94
0  11   37     6.511     1.342   E94
0  11   40     4.187     1.440   E94
0  12   15     2.978     2.031   E94
0  12   18     2.808     2.051   E94
0  12   19     2.838     2.050   #X94
0  12   20     2.859     1.751   C94
0  12   22     3.056     1.750   #X94
0  12   25     3.063     2.023   E94
0  12   26     2.448     2.100   #X94
0  12   37     3.378     1.721   E94
0  12   40     3.737     1.731   E94
0  12   57     3.714     1.694   E94
0  12   63     3.413     1.718   E94
0  12   64     3.649     1.699   E94
0  13   20     2.767     1.920   E94
0  13   22     2.928     1.902   E94
0  13   37     3.031     1.891   E94
0  13   64     3.031     1.891   E94
0  14   20     0.884     2.332   E94
0  14   37     1.781     2.075   E94
0  15   15     2.531     2.050   C94
0  15   18     2.214     2.094   E94
0  15   19     2.022     2.146   E94
0  15   20     2.757     1.822   E94
0  15   22     3.802     1.727   E94
0  15   25     2.319     2.112   E94
0  15   26     2.359     2.106   E94
0  15   30     3.750     1.731   E94
0  15   37     3.565     1.765   C94
0  15   40     3.859     1.666   E94
0  15   43     3.221     1.717   E94
0  15   57     3.993     1.713   E94
0  15   63     3.724     1.733   E94
0  15   64     3.548     1.747   E94
0  15   71     4.014     1.341   C94
0  17   20     2.397     1.865   E94
0  17   22     2.566     1.844   E94
0  17   37     3.098     1.787   E94
0  17   43     4.900     1.601   E94
0  18   20     3.172     1.780   E94
0  18   22     2.757     1.822   E94
0  18   32    10.748     1.450   #X94
0  18   37     3.281     1.770   X94
0  18   39     3.504     1.693   X94
0  18   43     3.301     1.710   #X94
0  18   48     6.186     1.540   X94
0  18   55     4.432     1.628   E94
0  18   58     2.568     1.783   E94
0  18   62     5.510     1.570   #X94
0  18   63     3.524     1.749   E94
0  18   64     3.856     1.723   E94
0  18   80     4.150     1.702   E94
0  19   20     2.288     1.900   E94
0  19   37     3.072     1.809   E94
0  19   40     4.470     1.686   E94
0  19   63     3.219     1.795   E94
0  19   75     1.600     2.226   E94
0  20   20     3.663     1.526   C94
0  20   22     4.251     1.484   E94
0  20   25     2.718     1.838   E94
0  20   26     2.588     1.853   E94
0  20   30     3.977     1.507   C94
0  20   34     4.171     1.460   E94
0  20   37     3.740     1.516   E94
0  20   40     4.784     1.427   E94
0  20   41     4.286     1.482   E94
0  20   43     3.737     1.487   E94
0  20   45     3.844     1.480   E94
0  22   22     3.969     1.499   C94
0  22   30     3.785     1.513   E94
0  22   34     4.103     1.464   E94
0  22   37     4.481     1.471   E94
0  22   40     4.188     1.459   E94
0  22   41     5.071     1.441   E94
0  22   43     4.070     1.466   E94
0  22   45     4.311     1.452   E94
0  23   39     7.112     1.012   C94
0  23   62     6.339     1.026   X94
0  23   67     6.610     1.019   #E94
0  23   68     5.899     1.038   C94
0  25   25     1.514     2.253   E94
0  25   32     8.296     1.510   #X94
0  25   37     3.586     1.755   E94
0  25   39     4.370     1.676   E94
0  25   40     4.629     1.660   E94
0  25   43     3.237     1.762   X94
0  25   57     4.356     1.699   E94
0  25   63     3.711     1.745   E94
0  25   71     3.001     1.411   X94
0  25   72     3.744     1.950   #X94
0  26   26     1.414     2.279   E94
0  26   34     3.395     1.748   E94
0  26   37     3.207     1.788   E94
0  26   40     4.870     1.646   E94
0  26   71     2.959     1.415   C94
0  28   40     6.576     1.018   C94
0  28   43     6.265     1.028   X94
0  28   48     6.413     1.024   X94
0  30   30     9.579     1.343   C94
1  30   30     5.355     1.428   E94
0  30   40     8.447     1.298   E94
1  30   67     5.274     1.404   E94
0  31   70     7.880     0.969   C94
0  32   41     9.756     1.261   C94
0  32   45     9.420     1.233   X94
0  32   67     7.926     1.269   E94
0  32   68     4.398     1.348   C94
0  32   69     6.098     1.261   C94
0  32   73     8.427     1.510   #X94
0  32   77    10.648     1.450   #X94
0  32   82     8.594     1.252   E94
0  34   36     6.163     1.028   C94
0  34   37     4.347     1.450   E94
0  34   43     4.401     1.351   E94
0  35   37     9.767     1.262   E94
0  35   63    12.760     1.207   E94
0  36   54     6.529     1.022   C94
0  36   55     6.744     1.014   C94
0  36   56     6.490     1.017   C94
0  36   58     6.610     1.019   #E94
0  36   81     6.980     1.016   C94
0  37   37     5.573     1.374   C94
1  37   37     5.178     1.436   E94
0  37   38     5.737     1.333   C94
0  37   39     5.978     1.375   E94
1  37   39     5.650     1.388   E94
0  37   40     6.168     1.398   C94
0  37   41     4.537     1.468   E94
0  37   43     4.764     1.428   X94
0  37   45     4.705     1.431   E94
0  37   46     6.191     1.367   E94
0  37   55     6.615     1.352   E94
0  37   56     5.055     1.414   E94
1  37   57     5.092     1.440   E94
0  37   58     7.432     1.326   E94
1  37   58     5.055     1.414   E94
0  37   61     5.724     1.385   E94
0  37   62     7.137     1.335   E94
0  37   63     6.095     1.372   C94
1  37   63     5.178     1.436   E94
0  37   64     6.161     1.379   C94
1  37   64     5.265     1.432   E94
1  37   67     4.725     1.430   E94
0  37   69     5.396     1.352   C94
0  37   78     6.719     1.375   E94
0  37   81     3.987     1.471   E94
1  37   81     4.531     1.440   E94
0  38   38     5.002     1.246   C94
0  38   63     7.299     1.330   E94
0  38   64     6.978     1.340   E94
0  38   69     5.036     1.321   E94
0  38   78     6.218     1.366   E94
0  39   40     4.101     1.367   E94
0  39   45     3.524     1.402   E94
0  39   63     6.301     1.364   C94
1  39   63     6.137     1.369   E94
0  39   64     6.357     1.361   E94
1  39   64     5.482     1.395   E94
0  39   65     5.513     1.339   C94
0  39   78     6.137     1.369   E94
0  40   40     4.248     1.359   E94
0  40   45     4.305     1.356   E94
0  40   46     4.727     1.335   E94
0  40   54     6.817     1.256   E94
0  40   63     6.733     1.348   E94
0  40   64     6.644     1.351   E94
0  40   78     5.900     1.378   E94
0  41   41     5.029     1.443   E94
0  41   55     5.577     1.391   E94
0  41   62     7.137     1.335   E94
0  41   72     4.519     1.678   X94
0  41   80     5.222     1.434   E94
0  42   61    16.223     1.087   E94
0  43   43     4.211     1.361   E94
0  43   45     3.710     1.390   E94
0  43   64     5.389     1.399   E94
0  44   63     3.589     1.717   C94
0  44   65     3.374     1.684   C94
0  44   78     3.711     1.734   E94
0  44   80     3.910     1.719   E94
0  45   63     5.119     1.411   E94
0  45   64     5.076     1.413   E94
0  45   78     5.724     1.385   E94
0  47   53    12.192     1.140   #X94
0  49   50     6.812     0.991   C94
0  51   52     7.100     0.987   X94
0  55   57     7.227     1.319   C94
0  55   62     3.977     1.374   E94
0  55   64     5.529     1.393   E94
0  55   80     7.500     1.324   E94
0  56   57     4.137     1.383   C94
0  56   63     5.900     1.378   E94
0  56   80     6.470     1.357   E94
1  57   63     5.400     1.426   E94
1  57   64     5.135     1.438   E94
0  58   63     6.794     1.346   E94
0  58   64     6.164     1.368   E94
0  59   63     5.787     1.360   C94
0  59   65     4.756     1.388   C94
0  59   78     6.127     1.364   E94
0  59   80     7.064     1.332   E94
0  59   82     3.855     1.431   E94
0  60   61    15.749     1.170   #X94
0  62   63     6.947     1.341   E94
0  62   64     6.273     1.364   E94
1  63   63     5.729     1.412   E94
0  63   64     7.118     1.377   C94
0  63   66     8.326     1.313   C94
0  63   72     4.503     1.679   E94
0  63   78     7.434     1.352   E94
0  63   81     7.778     1.316   E94
0  64   64     4.313     1.418   C94
1  64   64     4.926     1.448   E94
0  64   65     8.258     1.335   C94
0  64   66     4.456     1.369   C94
0  64   78     5.492     1.422   E94
0  64   81     5.824     1.381   E94
0  64   82     6.794     1.346   E94
0  65   66     7.243     1.323   C94
0  65   78     8.447     1.298   E94
0  65   81     5.223     1.313   E94
0  65   82     5.622     1.297   E94
0  66   66     3.874     1.368   C94
0  66   78     6.385     1.360   E94
0  66   81     3.960     1.375   E94
0  67   67     6.085     1.280   E94
0  71   75     2.852     1.423   X94
0  72   73     2.628     2.035   X94
0  76   76     4.286     1.357   X94
0  76   78     6.824     1.345   X94
0  78   78     5.573     1.374   C94
0  78   79     8.890     1.287   E94
0  78   81     5.046     1.381   C94
0  79   79     6.408     1.269   E94
0  79   81     4.305     1.356   E94
0  80   81     8.237     1.335   C94
$