* LIGAND DATABASE FILE (OPLS2005)
*
ABA      13    12     20     24      56
    1     0 M   N    _N__     1     1.30894   116.43233   180.00000
    2     1 S   H    _H__     7     0.98012   119.05201     0.00000
    3     1 M   CT1  _CA_     2     1.50629   121.83380   179.65508
    4     3 S   HC   _HA_     8     1.08116   110.96674   -53.33937
    5     3 M   C    _C__     3     1.54138   112.96466   180.00000
    6     5 S   O    _O__     4     1.21562   119.24511     0.00000
    7     3 S   CT   _CB_     5     1.52549   108.31678    53.33937
    8     7 S   HC   1HB_     9     1.08040   109.85737    60.11380
    9     7 S   HC   2HB_    10     1.08016   109.80830   179.93147
   10     7 S   CT   _CG_     6     1.53066   108.60085   -60.01341
   11    10 S   HC   1HG_    11     1.07991   109.90489    58.59824
   12    10 S   HC   2HG_    12     1.08010   109.95623   -61.34343
   13    10 S   HC   3HG_    13     1.07931   110.00795   178.67603
   9   4  10   6   5   1   6   5   4   3   2   1   1
    3     5     6     7    10     2     4     8     9  
    4     3     5     7  
    5     6     7    10     4     8     9    11    12    13  
    8     9     5     6     7    10  
    6     7    10     8     9  
    7  
   10     8     9    11    12    13  
    9    11    12    13    10  
   11    12    13    10  
   11    12    13  
   12    13  
   13  
    0  
NBON
    1   3.2500   0.1700  -0.5000   1.8100   1.6000   0.054801302  -1.445846770
    2   0.5000   0.0300   0.3000   1.5900   1.4000   0.030040813  -0.651083722
    3   3.5000   0.0660   0.1400   1.9750   1.7500   0.005000000  -0.741685710
    4   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    5   3.7500   0.1050   0.5000   1.9250   1.7000   0.001000000  -0.126889456
    6   2.9600   0.2100  -0.5000   1.5250   1.4250   0.001000000  -1.480495490
    7   3.5000   0.0660  -0.1200   1.9750   1.7500   0.005000000  -0.741685710
    8   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   10   3.5000   0.0660  -0.1800   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   12   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   13   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     3   337.000  1.449
    1     2   434.000  1.010
    3     5   317.000  1.522
    3     7   268.000  1.529
    3     4   340.000  1.090
    5     6   570.000  1.229
    7    10   268.000  1.529
    7     8   340.000  1.090
    7     9   340.000  1.090
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   340.000  1.090
THET
    1     3     5    63.00000  110.10000
    1     3     7    80.00000  109.70000
    1     3     4    35.00000  109.50000
    3     5     6    80.00000  120.40000
    3     7    10    58.35000  112.70000
    3     7     8    37.50000  110.70000
    3     7     9    37.50000  110.70000
    7     3     5    63.00000  111.10000
    7    10    11    37.50000  110.70000
    7    10    12    37.50000  110.70000
    7    10    13    37.50000  110.70000
    2     1     3    38.00000  118.40000
    4     3     5    35.00000  109.50000
    4     3     7    37.50000  110.70000
    8     7    10    37.50000  110.70000
    9     7    10    37.50000  110.70000
    9     7     8    33.00000  107.80000
   12    10    11    33.00000  107.80000
   13    10    11    33.00000  107.80000
   13    10    12    33.00000  107.80000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     7    10   0.42250  1.0 1.0
    1     3     7    10  -0.48100 -1.0 2.0
    1     3     7    10   0.35650  1.0 3.0
    1     3     7     8   0.23200  1.0 3.0
    1     3     7     9   0.23200  1.0 3.0
    3     7    10    11   0.15000  1.0 3.0
    3     7    10    12   0.15000  1.0 3.0
    3     7    10    13   0.15000  1.0 3.0
    5     3     7    10  -0.84850  1.0 1.0
    5     3     7    10  -0.22800 -1.0 2.0
    5     3     7    10   0.29250  1.0 3.0
    5     3     7     8  -0.03800  1.0 3.0
    5     3     7     9  -0.03800  1.0 3.0
    7     3     5     6   0.00000  1.0 1.0
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     7   0.00000  1.0 1.0
    2     1     3     4   0.00000  1.0 1.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     7    10   0.15000  1.0 3.0
    4     3     7     8   0.15000  1.0 3.0
    4     3     7     9   0.15000  1.0 3.0
    8     7    10    11   0.15000  1.0 3.0
    8     7    10    12   0.15000  1.0 3.0
    8     7    10    13   0.15000  1.0 3.0
    9     7    10    11   0.15000  1.0 3.0
    9     7    10    12   0.15000  1.0 3.0
    9     7    10    13   0.15000  1.0 3.0
IPHI
END
