* LIGAND DATABASE FILE (OPLS2001)
*
TYRE     22    22     35     57     104
    1     0 M   N    _N__     2     1.38000   115.29483   179.98022
    2     1 S   H    _H__     1     1.00985   118.73779     0.02798
    3     1 M   CT1  _CA_     3     1.45808   122.93794  -180.00000
    4     3 S   HC   _HA_    16     1.11300   107.92646   -62.64642
    5     3 M   CO3  _C__     4     1.53708   109.70449   179.97202
    6     5 S   O2   _O__     5     1.22980   121.38313     0.02798
    7     5 S   O2   _OXT    15     1.34100   115.29484  -180.00000
    8     3 S   CT   _CB_     6     1.54016   109.28393    54.47783
    9     8 S   HC   _HB2    17     1.11300   107.51322   -58.83877
   10     8 S   HC   _HB3    18     1.11300   107.51332    58.85910
   11     8 S   CA   _CG_     7     1.51672   117.23344  -180.00000
   12    11 S   CA   _CD1     8     1.40670   119.97531   -90.95479
   13    12 S   HA   _HD1    19     1.10100   119.91980     0.16551
   14    11 S   CA   _CD2     9     1.40590   120.27122    90.02713
   15    14 S   HA   _HD2    20     1.10100   119.92254    -0.08623
   16    12 S   CA   _CE1    10     1.40577   120.16035  -179.83449
   17    16 S   HA   _HE1    21     1.10100   119.99579  -179.80119
   18    14 S   CA   _CE2    11     1.40558   120.15505   179.91844
   19    18 S   HA   _HE2    22     1.10100   119.99303   179.63043
   20    16 S   CA   _CZ_    12     1.40551   120.00859     0.19979
   21    20 S   OH   _OH_    13     1.36475   119.89901  -179.80617
   22    21 S   HO   _HH_    14     0.95945   113.66285   179.93439
  10   4  10   7   6   2   1   9   4   3   9   8   4   6   3   6
   3   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     9    10    13    15  
   10    11    12    14  
   11    12    14  
   12    14    16    18    20    13    15    17    19  
   14    16    18    20    21    13    15    17  
   17    14    16    20  
   16    18    20    21    15    19  
   19    18    20  
   18    20    21    22    17    19  
   18    20    21  
   20    21    22    19  
   20    21  
   21    22  
   22  
    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  -0.0050   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  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   12   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   13   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   14   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   15   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   16   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   17   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   18   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   19   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   20   3.5500   0.0700   0.1500   2.0020   1.7750  -0.026970600   0.118943300
   21   3.0700   0.1700  -0.5850   1.7660   1.5600   0.009360800   0.302472000
   22   0.5000   0.0300   0.4350   0.9960   0.8600   0.079817800  -1.129220000
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  1.510
    8     9   340.000  1.090
    8    10   340.000  1.090
   11    12   469.000  1.400
   11    14   469.000  1.400
   12    16   469.000  1.400
   12    13   367.000  1.080
   14    18   469.000  1.400
   14    15   367.000  1.080
   16    20   469.000  1.400
   16    17   367.000  1.080
   18    20   469.000  1.400
   18    19   367.000  1.080
   20    21   450.000  1.364
   21    22   553.000  0.945
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  120.00000
    8    11    14    70.00000  120.00000
   11    12    16    63.00000  120.00000
   11    12    13    35.00000  120.00000
   11    14    18    63.00000  120.00000
   11    14    15    35.00000  120.00000
   12    16    20    63.00000  120.00000
   12    16    17    35.00000  120.00000
   14    11    12    63.00000  120.00000
   14    18    20    63.00000  120.00000
   14    18    19    35.00000  120.00000
   16    20    18    63.00000  120.00000
   16    20    21    70.00000  120.00000
   18    20    21    70.00000  120.00000
   20    21    22    35.00000  113.00000
    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
   13    12    16    35.00000  120.00000
   15    14    18    35.00000  120.00000
   17    16    20    35.00000  120.00000
   19    18    20    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   0.42250  1.0 1.0
    1     3     8    11  -0.48100 -1.0 2.0
    1     3     8    11   0.35650  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   0.00000  1.0 1.0
    3     8    11    14   0.00000  1.0 1.0
    5     3     8    11  -0.84850  1.0 1.0
    5     3     8    11  -0.22800 -1.0 2.0
    5     3     8    11   0.29250  1.0 3.0
    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   3.62500 -1.0 2.0
    8    11    12    13   3.62500 -1.0 2.0
    8    11    14    18   3.62500 -1.0 2.0
    8    11    14    15   3.62500 -1.0 2.0
   11    12   -16    20   3.62500 -1.0 2.0
   11    12    16    17   3.62500 -1.0 2.0
   11    14    18    20   3.62500 -1.0 2.0
   11    14    18    19   3.62500 -1.0 2.0
   12    11   -14    18   3.62500 -1.0 2.0
   12    11    14    15   3.62500 -1.0 2.0
   12    16    20    18   3.62500 -1.0 2.0
   12    16    20    21   3.62500 -1.0 2.0
   14    11   -12    16   3.62500 -1.0 2.0
   14    11    12    13   3.62500 -1.0 2.0
   14    18    20    16   3.62500 -1.0 2.0
   14    18    20    21   3.62500 -1.0 2.0
   16    20    21    22   0.84100 -1.0 2.0
   18    20    21    22   0.84100 -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   0.00000  1.0 1.0
    9     8    11    14   0.00000  1.0 1.0
   10     8    11    12   0.00000  1.0 1.0
   10     8    11    14   0.00000  1.0 1.0
   13    12    16    20   3.62500 -1.0 2.0
   13    12    16    17   3.62500 -1.0 2.0
   15    14    18    20   3.62500 -1.0 2.0
   15    14    18    19   3.62500 -1.0 2.0
   17    16    20    18   3.62500 -1.0 2.0
   17    16    20    21   3.62500 -1.0 2.0
   19    18    20    16   3.62500 -1.0 2.0
   19    18    20    21   3.62500 -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
   16    13    12    11   1.10000 -1.0 2.0
   18    15    14    11   1.10000 -1.0 2.0
   20    17    16    12   1.10000 -1.0 2.0
   20    19    18    14   1.10000 -1.0 2.0
   18    21    20    16   4.00000 -1.0 2.0
END
