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author marcel
date Sun, 26 Jun 2011 13:53:57 -0400
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*
*                Copyright (c) Merck and Co., Inc., 1994
*                         All Rights Reserved
*
* MMFF BOND LENGTH, FORCE CONSTANT DEFAULT-RULE PARAMETERS
* C94 =  Fitted to ab-initio derived core MMFF94 force constants
* E94 =  Based on Herschberg/Laurie parameterization of Badger's rule
*
*   species r0-ref  kb-ref    Source
    1    6   1.084   5.15     C94
    1    7   1.001   7.35     C94
    1    8   0.947   9.10     C94
    1    9   0.92   10.6      E94
    1   14   1.48    2.3      E94
    1   15   1.415   2.95     C94
    1   16   1.326   4.30     C94
    1   17   1.28    4.3      E94
    1   35   1.41    4.2      E94
    1   53   1.60    2.7      E94
    6    6   1.512   3.80     C94
    6    7   1.439   4.55     C94
    6    8   1.393   5.40     C94
    6    9   1.353   6.20     C94
    6   14   1.86    2.6      E94
    6   15   1.84    2.7      E94
    6   16   1.812   2.85     C94
    6   17   1.781   2.75     C94
    6   35   1.94    2.6      E94
    6   53   2.16    1.4      E94
    7    7   1.283   6.00     C94
    7    8   1.333   5.90     C94
    7    9   1.36    5.9      E94
    7   14   1.74    3.7      E94
    7   15   1.65    4.8      E94
    7   16   1.674   3.75     C94
    7   17   1.75    3.5      E94
    7   35   1.90    2.9      E94
    7   53   2.10    1.6      E94
    8    8   1.48    3.6      E94
    8    9   1.42    4.6      E94
    8   14   1.63    5.2      E94
    8   15   1.66    4.7      E94
    8   16   1.470   9.90     C94
    8   17   1.70    4.1      E94
    8   35   1.85    3.4      E94
    8   53   2.05    1.6      E94
    9   14   1.57    6.4      E94
    9   15   1.54    7.1      E94
    9   16   1.55    6.9      E94
   14   14   2.32    1.3      E94
   14   15   2.25    1.5      E94
   14   16   2.15    2.0      E94
   14   17   2.02    3.1      E94
   14   35   2.19    2.1      E94
   14   53   2.44    1.5      E94
   15   15   2.21    1.7      E94
   15   16   2.10    2.4      E94
   15   17   2.03    3.0      E94
   15   35   2.21    2.0      E94
   15   53   2.47    1.4      E94
   16   16   2.052   2.50     C94
   16   17   2.04    2.9      E94
   16   35   2.24    1.9      E94
   16   53   2.40    1.7      E94
   17   17   1.99    3.5      E94
   35   35   2.28    2.4      E94
   53   53   2.67    1.6      E94
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