* LIGAND DATABASE FILE (OPLS2001)
*
HIDE     18    18     29     45      82
    1     0 M   N    _N__     2     1.38000   115.29891   180.00000
    2     1 S   H    _H__     1     1.00974   118.63080     0.02798
    3     1 M   CT1  _CA_     3     1.45856   122.86085  -180.00000
    4     3 S   HC   _HA_    14     1.11300   107.92972   -62.61139
    5     3 M   CO3  _C__     4     1.53955   109.75751  -180.00000
    6     5 S   O2   _O__     5     1.23285   121.41264     0.02798
    7     5 S   O2   _OXT    13     1.34028   115.29878  -180.00000
    8     3 S   CT   _CB_     6     1.54002   108.78578    54.24990
    9     8 S   HC   _HB2    15     1.11300   107.69562   -58.96241
   10     8 S   HC   _HB3    16     1.11300   107.69551    58.92716
   11     8 S   CW   _CG_     7     1.51139   116.52779   179.98022
   12    11 S   NA   _ND1     8     1.33561   122.58347   -90.06184
   13    12 S   H    _HD1    12     1.01750   124.31678    -0.40397
   14    11 S   CV   _CD2     9     1.37429   131.21831    89.96152
   15    14 S   HA   _HD2    17     1.10100   125.35801    -0.19979
   16    12 S   CR   _CE1    10     1.34277   108.84439  -179.90513
   17    16 S   HA   _HE1    18     1.10100   124.44693  -179.93744
   18    14 S   NB   _NE2    11     1.38946   109.28398   179.79923
  10   4  10   7   6   2   1   9   4   3   7   6   4   4   2   2
   1   1
    3     5     6     8    11     7     4     9    10     2  
    3     5     8     4  
    5     6     8    11    12    14     7     4     9    10  
    9    10     5     6     7     8    11  
    6     8    11     7     9    10  
    8     7  
    8  
   11    12    14    16    18    13     9    10    15  
   10    11    12    14  
   11    12    14  
   12    14    16    18    13    15    17  
   14    16    18    13    15    17  
   17    14    16    18  
   16    18    15    17  
   16    18  
   18    17  
   18  
    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  -0.2970   1.9750   1.7500   0.000085900  -0.754493700
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   11   3.5500   0.0700  -0.2610   2.0020   1.7750  -0.026970600   0.118943300
   12   3.2500   0.1700  -0.2910   1.8380   1.6250  -0.098957700   1.177961700
   13   0.5000   0.0300   0.3260   0.9960   0.8600   0.079817800  -1.129220000
   14   3.5500   0.0700   0.5040   2.0020   1.7750  -0.026970600   0.118943300
   15   2.4200   0.0300   0.1830   1.3810   1.2100   0.048476300  -0.590796200
   16   3.5500   0.0700   0.1820   2.0020   1.7750  -0.026970600   0.118943300
   17   2.4200   0.0300   0.0980   1.3810   1.2100   0.048476300  -0.590796200
   18   3.2500   0.1700  -0.5640   1.8380   1.6250  -0.098957700   1.177961700
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    11   317.000  1.504
    8     9   340.000  1.090
    8    10   340.000  1.090
   11    12   427.000  1.381
   11    14   520.000  1.370
   12    16   477.000  1.343
   12    13   434.000  1.010
   14    18   410.000  1.394
   14    15   367.000  1.080
   16    18   488.000  1.335
   16    17   367.000  1.080
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    11    63.00000  114.00000
    3     8     9    37.50000  110.70000
    3     8    10    37.50000  110.70000
    8     3     5    63.00000  111.10000
    8    11    12    70.00000  121.60000
    8    11    14    70.00000  130.70000
   11    12    16    70.00000  109.80000
   11    12    13    35.00000  120.00000
   11    14    18    70.00000  111.00000
   11    14    15    35.00000  128.20000
   12    16    18    70.00000  120.00000
   12    16    17    35.00000  120.00000
   14    11    12    70.00000  106.30000
   14    18    16    70.00000  110.00000
   13    12    16    35.00000  120.00000
    7     5     6    80.00000  126.00000
    4     3     5    35.00000  109.50000
    4     3     8    37.50000  110.70000
    9     8    11    35.00000  109.50000
   10     8    11    35.00000  109.50000
   10     8     9    33.00000  107.80000
   15    14    18    35.00000  120.00000
   17    16    18    35.00000  120.00000
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    11  -0.35650  1.0 1.0
    1     3     8    11   0.25100 -1.0 2.0
    1     3     8    11   0.14450  1.0 3.0
    1     3     8     9   0.23200  1.0 3.0
    1     3     8    10   0.23200  1.0 3.0
    3     8    11    12  -0.27150  1.0 1.0
    3     8    11    12   0.00700 -1.0 2.0
    3     8    11    12   0.35000  1.0 3.0
    3     8    11    14   0.00000  1.0 1.0
    5     3     8    11  -0.80350  1.0 1.0
    5     3     8    11   0.02300 -1.0 2.0
    5     3     8     9  -0.03800  1.0 3.0
    5     3     8    10  -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
    8    11    12    16   1.40000 -1.0 2.0
    8    11    12    13   1.40000 -1.0 2.0
    8    11    14    18   5.37500 -1.0 2.0
    8    11    14    15   5.37500 -1.0 2.0
   11    12   -16    18   2.32500 -1.0 2.0
   11    12    16    17   2.32500 -1.0 2.0
   11    14   -18    16   2.40000 -1.0 2.0
   12    11   -14    18   5.37500 -1.0 2.0
   12    11    14    15   5.37500 -1.0 2.0
   12    16   -18    14   5.00000 -1.0 2.0
   14    11   -12    16   1.40000 -1.0 2.0
   14    11    12    13   1.40000 -1.0 2.0
   13    12    16    18   2.32500 -1.0 2.0
   13    12    16    17   2.32500 -1.0 2.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     5     7   0.00000  1.0 1.0
    4     3     8    11   0.23100  1.0 3.0
    4     3     8     9   0.15000  1.0 3.0
    4     3     8    10   0.15000  1.0 3.0
    9     8    11    12   0.21000  1.0 3.0
    9     8    11    14   0.00000  1.0 1.0
   10     8    11    12   0.21000  1.0 3.0
   10     8    11    14   0.00000  1.0 1.0
   15    14    18    16   2.40000 -1.0 2.0
   17    16    18    14   5.00000 -1.0 2.0
IPHI
    7     3     5     6  10.50000 -1.0 2.0
   12    14    11     8   4.00000 -1.0 2.0
   13    11    12    16   1.00000 -1.0 2.0
   18    15    14    11   1.10000 -1.0 2.0
   18    17    16    12   1.10000 -1.0 2.0
END
