view CADDSuite-1.0.1/data/OpenBabel/mmffchg.par @ 11:6e831e66a229

Deleted selected files
author marcel
date Tue, 15 Nov 2011 10:43:10 -0500
parents 2cff9609f2c7
children
line wrap: on
line source

*
*                Copyright (c) Merck and Co., Inc., 1994
*                         All Rights Reserved
*
* MMFF BOND-CHARGE INCREMENTS - Rev: 26-OCT-94  Source: MMFF94
* C94  - CORE MMFF94 parameter, obtained from fit to dipole moments
* #C94 - CORE MMFF94 parameter, either fixed or adjusted to fit 
*        HF/6-31G* interaction energies
* X94  - EXTD MMFF94 parameter, obtained from fit to dipole moments
* #X94 - EXTD MMFF94 parameter, fixed in the fit to dipole moments
* E94  - derived from partial bond charge increments (empirical rule)
*
*  types       bci     Source
0   1    1    0.0000   #C94
0   1    2   -0.1382   C94
0   1    3   -0.0610   #C94
0   1    4   -0.2000   #X94
0   1    5    0.0000   #C94
0   1    6   -0.2800   #C94
0   1    8   -0.2700   #C94
0   1    9   -0.2460   #C94
0   1   10   -0.3001   C94
0   1   11   -0.3400   #C94
0   1   12   -0.2900   #C94
0   1   13   -0.2300   #X94
0   1   14   -0.1900   #X94
0   1   15   -0.2300   #C94
0   1   17   -0.1935   X94
0   1   18   -0.1052   X94
0   1   19    0.0805   X94
0   1   20    0.0000   #C94
0   1   22   -0.0950   E94
0   1   25    0.0000   #X94
0   1   26   -0.1669   X94
0   1   34   -0.5030   C94
0   1   35   -0.4274   X94
0   1   37   -0.1435   C94
0   1   39   -0.2556   C94
0   1   40   -0.3691   C94
0   1   41    0.1060   #C94
0   1   43   -0.3557   X94
0   1   45   -0.2402   X94
0   1   46   -0.3332   X94
0   1   54   -0.3461   C94
0   1   55   -0.4895   C94
0   1   56   -0.3276   C94
0   1   57   -0.1050   E94
0   1   58   -0.4880   E94
0   1   61   -0.2657   X94
0   1   62   -0.2000   #X94
0   1   63   -0.1800   E94
0   1   64   -0.1810   E94
0   1   67   -0.0990   E94
0   1   68   -0.2560   #C94
0   1   72   -0.5500   #X94
0   1   73   -0.0877   X94
0   1   75   -0.2550   E94
0   1   78   -0.1680   E94
0   1   80   -0.1440   E94
0   1   81   -0.5140   E94
0   2    2    0.0000   #C94
1   2    2    0.0000   #C94
1   2    3   -0.0144   C94
0   2    4   -0.0650   E94
1   2    4   -0.0650   E94
0   2    5    0.1500   #C94
0   2    6   -0.0767   C94
1   2    9   -0.1710   E94
0   2   10   -0.1090   E94
0   2   11   -0.1495   X94
0   2   12   -0.1400   #X94
0   2   13   -0.1100   #X94
0   2   14   -0.0900   #X94
0   2   15   -0.1010   E94
0   2   17   -0.0560   E94
0   2   18    0.0170   E94
0   2   19    0.2290   E94
0   2   20    0.1160   E94
0   2   22    0.0400   E94
0   2   25    0.1470   E94
0   2   30   -0.0310   E94
0   2   34   -0.3560   E94
0   2   35   -0.3500   #X94
1   2   37    0.0284   C94
1   2   39    0.0310   E94
0   2   40   -0.1000   #C94
0   2   41    0.2500   #C94
0   2   43   -0.1910   E94
0   2   45   -0.2044   X94
0   2   46   -0.2940   E94
0   2   55   -0.3410   E94
0   2   56   -0.3030   E94
0   2   62   -0.0500   #X94
1   2   63   -0.0450   E94
1   2   64   -0.0460   E94
1   2   67    0.0360   E94
0   2   72   -0.4500   #X94
1   2   81   -0.3790   E94
1   3    3    0.0000   #C94
1   3    4   -0.1050   E94
0   3    5    0.0600   #C94
0   3    6   -0.1500   #C94
0   3    7   -0.5700   #C94
0   3    9   -0.4500   #C94
1   3    9   -0.2110   E94
0   3   10   -0.0600   C94
0   3   11   -0.2220   E94
0   3   12   -0.2090   E94
0   3   15   -0.1410   E94
0   3   16   -0.3800   #X94
0   3   17   -0.0960   E94
0   3   18   -0.0230   E94
0   3   20    0.0530   #C94
0   3   22    0.0000   E94
0   3   25    0.1070   E94
1   3   30   -0.0710   E94
0   3   35   -0.3610   E94
1   3   37    0.0862   C94
1   3   39   -0.0090   E94
0   3   40   -0.0500   #C94
0   3   41    0.1470   E94
0   3   43   -0.2363   X94
0   3   45   -0.1650   E94
0   3   48   -0.4300   E94
0   3   51   -0.9500   #X94
0   3   53   -0.0134   X94
0   3   54   -0.4000   #C94
1   3   54   -0.3290   E94
0   3   55   -0.3810   E94
0   3   56   -0.3430   E94
1   3   57   -0.0100   E94
1   3   58   -0.3930   E94
0   3   62   -0.0300   E94
1   3   63   -0.0850   E94
1   3   64   -0.0860   E94
0   3   67   -0.0040   E94
0   3   74   -0.3190   X94
0   3   75   -0.2474   X94
1   3   78   -0.0730   E94
1   3   80   -0.0490   E94
0   4    5    0.1770   E94
0   4    6   -0.0430   E94
0   4    7   -0.4870   E94
0   4    9   -0.3000   E94
1   4    9   -0.1060   E94
0   4   10   -0.0440   E94
0   4   15   -0.0360   E94
0   4   20    0.1810   E94
0   4   22    0.1050   E94
0   4   30    0.0340   E94
1   4   37    0.0730   E94
0   4   40   -0.0640   E94
0   4   42   -0.5571   X94
0   4   43   -0.1260   E94
1   4   63    0.0200   E94
1   4   64    0.0190   E94
0   5   19    0.2000   #X94
0   5   20    0.0000   #C94
0   5   22   -0.1000   #C94
0   5   30   -0.1500   #C94
0   5   37   -0.1500   #C94
0   5   41    0.2203   C94
0   5   57   -0.1500   #C94
0   5   63   -0.1500   #C94
0   5   64   -0.1500   #C94
0   5   78   -0.1500   #C94
0   5   80   -0.1500   #C94
0   6    6    0.0000   #C94
0   6    8   -0.1000   #C94
0   6    9   -0.0630   E94
0   6   10    0.0355   C94
0   6   15    0.0070   E94
0   6   17    0.0520   E94
0   6   18    0.1837   X94
0   6   19    0.2974   X94
0   6   20    0.2579   C94
0   6   21    0.4000   #C94
0   6   22    0.1480   E94
0   6   24    0.5000   #C94
0   6   25    0.2712   X94
0   6   26    0.1010   E94
0   6   29    0.4500   #C94
0   6   30    0.0770   E94
0   6   33    0.5000   #X94
0   6   37    0.0825   C94
0   6   39    0.1390   E94
0   6   40   -0.0210   E94
0   6   41    0.2950   E94
0   6   43   -0.0830   E94
0   6   45   -0.0090   X94
0   6   54   -0.1810   E94
0   6   55   -0.2330   E94
0   6   57    0.1380   E94
0   6   58   -0.2450   E94
0   6   63    0.0630   E94
0   6   64    0.0620   E94
0   7   17    0.5000   #X94
0   7   46    0.1618   X94
0   7   74    0.5000   #X94
0   8    8    0.0000   #C94
0   8    9   -0.0530   E94
0   8   10    0.0090   E94
0   8   12   -0.0510   E94
0   8   15    0.0170   E94
0   8   17    0.0620   E94
0   8   19    0.3470   E94
0   8   20    0.2096   C94
0   8   22    0.1580   E94
0   8   23    0.3600   #C94
0   8   25    0.2679   X94
0   8   26    0.1110   E94
0   8   34   -0.2380   E94
0   8   39    0.1490   E94
0   8   40   -0.0110   E94
0   8   43   -0.0730   E94
0   8   45   -0.0070   E94
0   8   46   -0.1760   E94
0   8   55   -0.2230   E94
0   8   56   -0.1850   E94
0   9    9    0.0000   #C94
0   9   10    0.0620   E94
0   9   12    0.0020   E94
0   9   15    0.0700   E94
0   9   18    0.1880   E94
0   9   19    0.4000   E94
0   9   20    0.2870   E94
0   9   25    0.3180   E94
0   9   27    0.4000   #C94
0   9   34   -0.1850   E94
0   9   35   -0.1500   E94
1   9   37    0.1790   E94
1   9   39    0.2020   E94
0   9   40    0.0420   E94
0   9   41    0.3580   E94
0   9   45    0.0460   E94
0   9   53    0.3179   X94
0   9   54   -0.1180   E94
0   9   55   -0.1700   E94
0   9   56   -0.1320   E94
1   9   57    0.2010   E94
0   9   62    0.1810   E94
1   9   63    0.1260   E94
1   9   64    0.1250   E94
0   9   67    0.2070   E94
1   9   78    0.1380   E94
1   9   81   -0.2080   E94
0  10   10    0.0000   #C94
0  10   13    0.0060   E94
0  10   14    0.0360   E94
0  10   15    0.0080   E94
0  10   17    0.0530   E94
0  10   20    0.2250   E94
0  10   22    0.1490   E94
0  10   25    0.2560   E94
0  10   26    0.1020   E94
0  10   28    0.3700   #C94
0  10   34   -0.2470   E94
0  10   35   -0.2120   E94
0  10   37    0.1170   E94
0  10   39    0.1400   E94
0  10   40   -0.0200   E94
0  10   41    0.2960   E94
0  10   45   -0.0160   E94
0  10   63    0.0640   E94
0  10   64    0.0630   E94
0  11   20    0.2980   E94
0  11   22    0.2317   X94
0  11   25    0.3290   E94
0  11   26    0.1750   E94
0  11   37    0.1900   E94
0  11   40    0.0530   E94
0  12   15    0.0680   E94
0  12   18    0.1860   E94
0  12   19    0.3701   X94
0  12   20    0.2900   #C94
0  12   22    0.2273   X94
0  12   25    0.3160   E94
0  12   26    0.2112   X94
0  12   37    0.1770   E94
0  12   40    0.0400   E94
0  12   57    0.1990   E94
0  12   63    0.1240   E94
0  12   64    0.1230   E94
0  13   20    0.2190   E94
0  13   22    0.1430   E94
0  13   37    0.1110   E94
0  13   64    0.0570   E94
0  14   20    0.1890   E94
0  14   37    0.0810   E94
0  15   15    0.0000   #C94
0  15   18    0.1180   E94
0  15   19    0.3300   E94
0  15   20    0.2170   E94
0  15   22    0.1410   E94
0  15   25    0.2480   E94
0  15   26    0.0940   E94
0  15   30    0.0700   E94
0  15   37    0.1015   C94
0  15   40   -0.0280   E94
0  15   43   -0.0900   E94
0  15   57    0.1310   E94
0  15   63    0.0560   E94
0  15   64    0.0550   E94
0  15   71    0.1800   #C94
0  16   16    0.0000   #C94
0  17   17    0.0000   #X94
0  17   20    0.1720   E94
0  17   22    0.0960   E94
0  17   37    0.0640   E94
0  17   43   -0.1350   E94
0  18   18    0.0000   #X94
0  18   20    0.0990   E94
0  18   22    0.0230   E94
0  18   32   -0.6500   #X94
0  18   37   -0.0090   E94
0  18   39    0.0140   E94
0  18   43   -0.1380   X94
0  18   48   -0.5895   X94
0  18   55   -0.3580   E94
0  18   58   -0.3700   E94
0  18   62    0.2099   X94
0  18   63   -0.0620   E94
0  18   64   -0.0630   E94
0  18   80   -0.0260   E94
0  19   19    0.0000   #X94
0  19   20   -0.1130   E94
0  19   37   -0.2210   E94
0  19   40   -0.3580   E94
0  19   63   -0.2740   E94
0  19   75   -0.3490   E94
0  20   20    0.0000   #C94
0  20   22   -0.0760   E94
0  20   25    0.0310   E94
0  20   26   -0.1230   E94
0  20   30   -0.1380   #C94
0  20   34   -0.4720   E94
0  20   37   -0.1080   E94
0  20   40   -0.2450   E94
0  20   41    0.0710   E94
0  20   43   -0.3070   E94
0  20   45   -0.2410   E94
0  22   22    0.0000   #C94
0  22   30   -0.0710   E94
0  22   34   -0.3960   E94
0  22   37   -0.0320   E94
0  22   40   -0.1690   E94
0  22   41    0.1470   E94
0  22   43   -0.2310   E94
0  22   45   -0.1650   E94
0  23   39   -0.2700   #C94
0  23   62   -0.4000   #X94
0  23   67   -0.2920   E94
0  23   68   -0.3600   #C94
0  25   25    0.0000   #X94
0  25   32   -0.7000   #X94
0  25   37   -0.1390   E94
0  25   39   -0.1160   E94
0  25   40   -0.2760   E94
0  25   43   -0.3380   E94
0  25   57   -0.1170   E94
0  25   63   -0.1920   E94
0  25   71   -0.0362   X94
0  25   72   -0.6773   X94
0  26   26    0.0000   #X94
0  26   34   -0.3490   E94
0  26   37    0.0150   E94
0  26   40   -0.1220   E94
0  26   71    0.0960   X94
0  28   40   -0.4000   #C94
0  28   43   -0.4200   #X94
0  28   48   -0.4000   #X94
0  30   30    0.0000   #C94
0  30   40   -0.0980   E94
1  30   67    0.0670   E94
0  31   70   -0.4300   #C94
0  32   41    0.6500   #C94
0  32   45    0.5200   #X94
0  32   67    0.6330   E94
0  32   68    0.7500   #C94
0  32   69    0.7500   #C94
0  32   73    0.3500   #X94
0  32   77    0.4500   #X94
0  32   82    0.6330   E94
0  34   36    0.4500   #C94
0  34   37    0.3640   E94
0  34   43    0.1650   E94
0  35   37    0.3290   E94
0  35   63    0.2760   E94
0  36   54   -0.4000   #C94
0  36   55   -0.4500   #C94
0  36   56   -0.4500   #C94
0  36   58   -0.4570   E94
4  36   58   -0.4500   #C94
0  36   81   -0.4500   #C94
0  37   37    0.0000   #C94
1  37   37    0.0000   #C94
0  37   38   -0.3100   #C94
0  37   39    0.0230   E94
1  37   39    0.0230   E94
0  37   40   -0.1000   #C94
0  37   41    0.1790   E94
0  37   43   -0.1990   E94
0  37   45   -0.1330   E94
0  37   46   -0.3020   E94
0  37   55   -0.3490   E94
0  37   56   -0.3110   E94
1  37   57    0.0220   E94
0  37   58   -0.3610   E94
1  37   58   -0.3610   E94
4  37   58   -0.3500   #C94
0  37   61   -0.1380   E94
0  37   62    0.0020   E94
0  37   63    0.0000   #C94
1  37   63   -0.0530   E94
0  37   64    0.0000   #C94
1  37   64   -0.0540   E94
1  37   67    0.0280   E94
0  37   69   -0.0895   C94
0  37   78   -0.0410   E94
0  37   81   -0.3870   E94
1  37   81   -0.3870   E94
0  38   38    0.0000   #C94
0  38   63    0.2570   E94
0  38   64    0.2560   E94
0  38   69    0.3380   E94
0  38   78    0.2690   E94
1  39   39    0.0000   #C94
0  39   40   -0.1600   E94
0  39   45   -0.1560   E94
0  39   63   -0.1516   C94
1  39   63   -0.0760   E94
0  39   64   -0.0770   E94
1  39   64   -0.0770   E94
0  39   65   -0.4180   C94
0  39   78   -0.0640   E94
0  40   40    0.0000   #C94
0  40   45    0.0040   E94
0  40   46   -0.1650   E94
0  40   54   -0.1600   E94
0  40   63    0.0840   E94
0  40   64    0.0830   E94
0  40   78    0.0960   E94
0  41   41    0.0000   #C94
0  41   55   -0.5280   E94
0  41   62   -0.1770   E94
0  41   72   -0.5000   #X94
0  41   80   -0.1960   E94
0  42   61    0.4920   E94
0  43   43    0.0000   #X94
0  43   45    0.0660   E94
0  43   64    0.1450   E94
0  44   63    0.0400   #C94
0  44   65   -0.2207   C94
0  44   78    0.0690   E94
0  44   80    0.0930   E94
0  45   63    0.0800   E94
0  45   64    0.0790   E94
0  45   78    0.0920   E94
0  47   53    0.3700   #X94
0  49   50    0.5673   C94
0  51   52    0.5000   #X94
0  55   57    0.3544   C94
0  55   62    0.3510   E94
0  55   64    0.2950   E94
0  55   80    0.3320   E94
0  56   57    0.4000   #C94
0  56   63    0.2580   E94
0  56   80    0.2700   E94
4  57   58   -0.4000   #C94
1  57   63   -0.0750   E94
1  57   64   -0.0760   E94
0  58   63    0.3080   E94
0  58   64    0.3070   E94
0  59   63    0.1400   #C94
0  59   65   -0.1209   C94
0  59   78    0.1690   E94
0  59   80    0.1930   E94
0  59   82    0.2380   E94
0  60   61    0.3700   #X94
0  62   63   -0.0550   E94
0  62   64   -0.0560   E94
0  63   63    0.0000   #C94
1  63   63    0.0000   #C94
0  63   64    0.0000   #C94
0  63   66   -0.3381   C94
0  63   72   -0.4000   E94
0  63   78    0.0120   E94
0  63   81   -0.3340   E94
0  64   64    0.0000   #C94
0  64   65   -0.2888   C94
0  64   66   -0.2272   C94
0  64   78    0.0130   E94
0  64   81   -0.3330   E94
0  64   82    0.0820   E94
0  65   66    0.0000   #C94
0  65   78    0.3070   E94
0  65   81   -0.0390   E94
0  65   82    0.3760   E94
0  66   66    0.0000   #C94
0  66   78    0.2990   E94
0  66   81   -0.0470   E94
0  71   75   -0.0958   X94
0  72   73    0.4500   #X94
0  76   76    0.0000   #X94
0  76   78    0.4000   #X94
0  78   78    0.0000   #C94
1  78   78    0.0000   #C94
0  78   79   -0.3030   E94
0  78   81   -0.3500   #C94
0  79   81   -0.0430   E94
0  80   81   -0.4000   #C94
$