annotate CADDSuite-1.5/data/OpenBabel/mmffs_oop.par @ 7:bfab27640f5e draft

CADDSuite version 1.5

*
*   Copyright (c) Merck and Co., Inc., 1994,1995,1996,1997,1998,1999
*                         All Rights Reserved
*
* MMFF94s OUT-OF-PLANE PARAMETERS
* C94  - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's
* C94S - CORE MMFF94s parameter,adjusted to promote planarity
* #C94 - Value adjusted from CORE MMFF94 value
*
*   MMFF  atom types     koop    Source
    0    2    0    0     0.020   *-2-*-* C94 DEF
    1    2    1    2     0.030   C94
    1    2    2    2     0.027   C94
    1    2    2    3     0.026   C94
    1    2    2    5     0.013   C94
    1    2    2   37     0.032   C94
    2    2    2    5     0.013   C94
    2    2    3    5     0.012   C94
    2    2    5    5     0.006   C94
    2    2    5    6     0.027   C94
    2    2    5   37     0.017   C94
    2    2    5   40     0.012   C94
    2    2    5   41     0.008   C94
    0    3    0    0     0.130   *-3-*-* C94 DEF
    1    3    1    7     0.146   C94
    1    3    2    7     0.138   C94
    1    3    3    7     0.134   C94
    1    3    5    7     0.122   C94
    1    3    6    7     0.141   C94
    1    3    7   10     0.129   C94
    1    3    7   37     0.138   C94
    2    3    5    7     0.113   C94
    2    3    5    9     0.081   C94
    2    3    6    7     0.127   C94
    2    3    7   10     0.116   C94
    3    3    5    7     0.113   C94
    3    3    6    7     0.127   C94
    5    3    5    7     0.103   C94
    5    3    5    9     0.074   C94
    5    3    5   54     0.078   C94
    5    3    6    7     0.119   C94
    5    3    7   10     0.102   C94
    5    3    9   40     0.067   C94
    6    3    7   37     0.127   C94
    7    3   10   10     0.113   C94
    7    3   20   20     0.151   C94
    9    3   40   40     0.057   C94
    0    8    0    0     0.000   *-8-*-* C94 DEF
    0   10    0    0     0.015   *-10-*-* C94S DEF
    1   10    1    3     0.015   C94S
    1   10    3    6     0.015   C94
    1   10    3   28     0.015   C94S
    3   10    3   28     0.015   C94S
    3   10   28   28     0.015   C94S
    0   17    0    0     0.000   *-17-*-* E94 DEF
    0   26    0    0     0.000   *-26-*-* CE4 DEF
    0   30    0    0     0.010   *-30-*-* C94 DEF
    5   30   20   30     0.008   C94
    0   37    0    0     0.035   *-37-*-* C94 DEF
    1   37   37   37     0.040   C94
    2   37   37   37     0.031   C94
    3   37   37   37     0.027   C94
    5   37   37   37     0.015   C94
    5   37   37   38     0.046   C94
    5   37   37   63     0.008   C94
    5   37   37   64     0.012   C94
    5   37   37   69     0.016   C94
    5   37   38   38     0.084   C94
    6   37   37   37     0.048   C94
   15   37   37   37     0.025   C94
   37   37   37   40     0.046   C94
    0   39    0    0     0.020   *-39-*-* C94 DEF
    1   39   63   63     0.012   C94
   23   39   63   63    -0.014   C94
   23   39   63   65     0.021   C94
   23   39   65   65     0.062   C94
    0   40    0    0     0.030   *-40-*-* C94S DEF
    1   40   28   37     0.030   C94S
    2   40   28   28     0.030   C94S
    3   40   28   28     0.030   C94S
   28   40   28   37     0.030   C94S
    0   41    0    0     0.180   *-41-*-* C94 DEF
    1   41   32   32     0.178   C94
    2   41   32   32     0.161   C94
    5   41   32   32     0.158   C94
    0   43    0    0     0.000   *-43-*-* E94 DEF
    0   45    0    0     0.150   *-45-*-* E94 DEF
    0   49    0    0     0.000   *-49-*-* E94 DEF
   50   49   50   50     0.000   #C94
    0   54    0    0     0.020   *-54-*-* C94 DEF
    1   54    3   36     0.016   C94
    3   54   36   36     0.018   C94
    0   55    0    0     0.020   *-55-*-* C94 DEF
    1   55   36   57     0.020   #C94
   36   55   36   57     0.020   #C94
    0   56    0    0     0.020   *-56-*-* C94 DEF
    1   56   36   57     0.020   #C94
   36   56   36   57     0.020   #C94
    0   57    0    0     0.080   *-57-*-* C94 DEF
    5   57   55   55     0.038   C94
   56   57   56   56     0.158   C94
    0   58    0    0     0.025   *-58-*-* E94 DEF
    0   63    0    0     0.050   *-63-*-* C94 DEF
    5   63   39   64     0.019   C94
    5   63   39   66     0.068   C94
    5   63   44   64     0.014   C94
    5   63   44   66     0.055   C94
    5   63   59   64     0.033   C94
    5   63   59   66     0.085   C94
   37   63   39   64     0.010   C94
    0   64    0    0     0.040   *-64-*-* C94 DEF
    5   64   63   64     0.006   C94
    5   64   63   66     0.043   C94
    5   64   64   65     0.052   C94
    5   64   65   66     0.094   C94
   37   64   63   64    -0.011   C94
    0   67    0    0     0.070   *-67-*-* E94 DEF
    0   69    0    0     0.070   *-69-*-* C94 DEF
   32   69   37   37     0.067   C94
    0   73    0    0     0.000   *-73-*-* E94 DEF
    0   78    0    0     0.045   *-78-*-* C94 DEF
    5   78   78   81     0.046   C94
    0   80    0    0     0.080   *-80-*-* C94 DEF
    5   80   81   81     0.057   C94
    0   81    0    0     0.025   *-81-*-* C94 DEF
   36   81   78   80     0.016   C94
    0   82    0    0     0.000   *-82-*-* E94 DEF
$