* LIGAND DATABASE FILE (OPLS2001)
*
THRE     15    14     23     31      67
    1     0 M   N    _N__     2     1.38000   116.08075   180.00000
    2     1 S   H    _H__     1     1.01207   120.45309     0.02798
    3     1 M   CT1  _CA_     3     1.45306   124.09908   180.00000
    4     3 S   HC   _HA_    11     1.11300   108.08437   -63.58304
    5     3 M   CO3  _C__     4     1.53295   107.44430  -180.00000
    6     5 S   O2   _O__     5     1.23358   119.77903    -0.00000
    7     5 S   O2   _OXT    10     1.32984   116.08080   180.00000
    8     3 S   CT   _CB_     6     1.54521   111.47331    55.06070
    9     8 S   HC   _HB_    12     1.11300   108.50872    59.38055
   10     8 S   OH   _OG1     7     1.43159   109.02492   -58.62400
   11    10 S   HO   _HG1     9     0.96215   107.93354   170.19564
   12     8 S   CT   _CG2     8     1.53357   113.40280  -179.98022
   13    12 S   HC   HG21    13     1.11300   109.99994  -180.00000
   14    12 S   HC   HG22    14     1.11300   109.45577   -59.70245
   15    12 S   HC   HG23    15     1.11300   109.45567    59.70254
  10   4  12   7   6   2   1   7   6   5   1   3   2   1   1
    3     5     6     8    10    12     7     4     9     2  
    3     5     8     4  
    5     6     8    10    12    11     7     4     9    13    14    15  
    9     5     6     7     8    10    12  
    6     8    10    12     7     9  
    8     7  
    8  
   10    12    11     9    13    14    15  
   13    14    15    10    11    12  
   12    11    13    14    15  
   12  
   13    14    15  
   14    15  
   15  
    0  
NBON
    1   3.2500   0.1700  -0.5000   1.9200   1.7000   0.168599800  -5.228863800
    2   0.5000   0.0300   0.3000   0.9960   0.8600   0.079817800  -1.129220000
    3   3.5000   0.0660   0.0400   1.9750   1.7500   0.000085900  -0.754493700
    4   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    5   3.7500   0.1050   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
    6   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
    7   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
    8   3.5000   0.0660   0.2050   1.9750   1.7500   0.000085900  -0.754493700
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   10   3.1200   0.1700  -0.6830   1.7660   1.5600   0.009360800   0.302472000
   11   0.5000   0.0300   0.4180   0.9960   0.8600   0.079817800  -1.129220000
   12   3.5000   0.0660  -0.1800   1.9750   1.7500   0.000085900  -0.754493700
   13   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   14   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   15   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
BOND
    2     1   434.000  1.010
    1     3   337.000  1.449
    3     5   317.000  1.522
    3     8   268.000  1.529
    3     4   340.000  1.090
    5     6   656.000  1.250
    5     7   656.000  1.250
    8    10   320.000  1.410
    8    12   268.000  1.529
    8     9   340.000  1.090
   10    11   553.000  0.945
   12    13   340.000  1.090
   12    14   340.000  1.090
   12    15   340.000  1.090
THET
    2     1     3    38.00000  118.40000
    1     3     5    63.00000  110.10000
    1     3     8    80.00000  109.70000
    1     3     4    35.00000  109.50000
    3     5     6    70.00000  117.00000
    3     5     7    70.00000  117.00000
    3     8    10    50.00000  109.50000
    3     8    12    58.35000  112.70000
    3     8     9    37.50000  110.70000
    8     3     5    63.00000  111.10000
    8    10    11    55.00000  108.50000
    8    12    13    37.50000  110.70000
    8    12    14    37.50000  110.70000
    8    12    15    37.50000  110.70000
   12     8    10    50.00000  109.50000
    7     5     6    80.00000  126.00000
    4     3     5    35.00000  109.50000
    4     3     8    37.50000  110.70000
    9     8    10    35.00000  109.50000
    9     8    12    37.50000  110.70000
   14    12    13    33.00000  107.80000
   15    12    13    33.00000  107.80000
   15    12    14    33.00000  107.80000
PHI
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     8   0.00000  1.0 1.0
    2     1     3     4   0.00000  1.0 1.0
    1     3     5     6   0.00000  1.0 1.0
    1     3     5     7   0.00000  1.0 1.0
    1     3     8    10   2.71450  1.0 1.0
    1     3     8    10  -0.43950 -1.0 2.0
    1     3     8    10   0.52900  1.0 3.0
    1     3     8    12   0.42250  1.0 1.0
    1     3     8    12  -0.48100 -1.0 2.0
    1     3     8    12   0.35650  1.0 3.0
    1     3     8     9   0.23200  1.0 3.0
    3     8    10    11  -0.49550  1.0 1.0
    3     8    10    11  -0.43450 -1.0 2.0
    3     8    10    11   0.36950  1.0 3.0
    3     8    12    13   0.15000  1.0 3.0
    3     8    12    14   0.15000  1.0 3.0
    3     8    12    15   0.15000  1.0 3.0
    5     3     8    10  -2.82700  1.0 1.0
    5     3     8    10  -0.43600 -1.0 2.0
    5     3     8    12  -0.84850  1.0 1.0
    5     3     8    12  -0.22800 -1.0 2.0
    5     3     8    12   0.29250  1.0 3.0
    5     3     8     9  -0.03800  1.0 3.0
    8     3     5     6   0.00000  1.0 1.0
    8     3     5     7   0.00000  1.0 1.0
   10     8    12    13   0.23400  1.0 3.0
   10     8    12    14   0.23400  1.0 3.0
   10     8    12    15   0.23400  1.0 3.0
   12     8    10    11  -0.17800  1.0 1.0
   12     8    10    11  -0.08700 -1.0 2.0
   12     8    10    11   0.24600  1.0 3.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     5     7   0.00000  1.0 1.0
    4     3     8    10   0.23400  1.0 3.0
    4     3     8    12   0.15000  1.0 3.0
    4     3     8     9   0.15000  1.0 3.0
    9     8    10    11   0.22500  1.0 3.0
    9     8    12    13   0.15000  1.0 3.0
    9     8    12    14   0.15000  1.0 3.0
    9     8    12    15   0.15000  1.0 3.0
IPHI
    7     3     5     6  10.50000 -1.0 2.0
END
