* LIGAND DATABASE FILE (OPLS2001)
*
TRPE     25    26     43     74     125
    1     0 M   N    _N__     2     1.38000   115.43952   180.00000
    2     1 S   H    _H__     1     1.00915   118.94301     0.02798
    3     1 M   CT1  _CA_     3     1.45704   123.05376  -180.00000
    4     3 S   HC   _HA_    18     1.11300   108.23323   -62.07811
    5     3 M   CO3  _C__     4     1.53724   109.74719  -179.98022
    6     5 S   O2   _O__     5     1.23148   121.09315     0.00000
    7     5 S   O2   _OXT    17     1.33866   115.43933  -179.98022
    8     3 S   CT   _CB_     6     1.53691   108.86799    55.35519
    9     8 S   HC   _HB2    19     1.11300   107.52526   -58.87657
   10     8 S   HC   _HB3    20     1.11300   107.52542    58.83380
   11     8 S   C*   _CG_     7     1.49793   117.18658   179.98022
   12    11 S   CW   _CD1     8     1.35252   125.28126    90.02143
   13    12 S   HA   _HD1    21     1.10100   125.42246     0.26467
   14    11 S   CB   _CD2     9     1.45987   128.45381   -90.02407
   15    12 S   NA   _NE1    10     1.38162   109.15497  -179.73533
   16    15 S   H    _HE1    16     1.00950   125.01973   179.81337
   17    14 S   CA   _CE3    12     1.40883   134.74764    -0.62683
   18    17 S   HA   _HE3    22     1.10100   119.35266    -0.26467
   19    14 S   CN   _CE2    11     1.42388   108.27685   179.64557
   20    17 S   CA   _CZ3    14     1.40690   121.29505   179.73459
   21    20 S   HA   _HZ3    24     1.10100   119.79561  -179.69804
   22    19 S   CA   _CZ2    13     1.40313   122.37290  -179.77186
   23    22 S   HA   _HZ2    23     1.10100   120.41523   179.92598
   24    22 S   CA   _CH2    15     1.40446   119.16959    -0.07402
   25    24 S   HA   _HH2    25     1.10100   120.11194   179.79826
  10   4  10   7   6   2   1   9   4   3  10   7   4  10   6   2
   7   4   5   5   3   3   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    15    19    17     9    10    13  
   10    11    12    14  
   11    12    14  
   12    14    15    19    17    22    20    16    13    18  
   14    15    19    17    22    16    13  
   14    15    16    19  
   15    19    17    22    20    24    16    18    23    21  
   19    17    22    24    16    23  
   19    22  
   22    20    24    18    21    25    19  
   21    19    20    24  
   22    20    24    23    25  
   24    23    21    25    22  
   25    22    24  
   24    23    25  
   25    24  
   25  
    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  -0.1200   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   0.0750   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  -0.0550   2.0020   1.7750  -0.026970600   0.118943300
   15   3.2500   0.1700  -0.5700   1.8380   1.6250  -0.098957700   1.177961700
   16   0.5000   0.0300   0.4200   0.9960   0.8600   0.079817800  -1.129220000
   17   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   18   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   19   3.5500   0.0700   0.1300   2.0020   1.7750  -0.026970600   0.118943300
   20   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   21   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   22   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   23   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   24   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   25   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
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  1.495
    8     9   340.000  1.090
    8    10   340.000  1.090
   11    12   546.000  1.352
   11    14   388.000  1.459
   12    15   427.000  1.381
   12    13   367.000  1.080
   14    19   447.000  1.419
   14    17   469.000  1.404
   15    19   428.000  1.380
   15    16   434.000  1.010
   19    22   469.000  1.400
   17    20   469.000  1.400
   17    18   367.000  1.080
   22    24   469.000  1.400
   22    23   367.000  1.080
   20    24   469.000  1.400
   20    21   367.000  1.080
   24    25   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  115.60000
    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  125.00000
    8    11    14    70.00000  128.60000
   11    12    15    70.00000  108.70000
   11    12    13    35.00000  120.00000
   11    14    19    85.00000  108.80000
   11    14    17    85.00000  134.90000
   12    15    19    70.00000  111.60000
   12    15    16    35.00000  120.00000
   14    11    12    85.00000  106.40000
   14    19    15    70.00000  104.40000
   14    19    22    85.00000  122.70000
   14    17    20    63.00000  120.00000
   14    17    18    35.00000  120.00000
   15    19    22    70.00000  132.80000
   19    22    24    85.00000  120.00000
   19    22    23    35.00000  120.00000
   17    14    19    85.00000  116.20000
   17    20    24    63.00000  120.00000
   17    20    21    35.00000  120.00000
   22    24    20    63.00000  120.00000
   22    24    25    35.00000  120.00000
   20    24    25    35.00000  120.00000
   16    15    19    35.00000  123.10000
    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    15    35.00000  121.60000
   18    17    20    35.00000  120.00000
   23    22    24    35.00000  120.00000
   21    20    24    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  -0.35700  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    15   6.52500 -1.0 2.0
    8    11    12    13   6.52500 -1.0 2.0
    8    11    14    19   1.67500 -1.0 2.0
    8    11    14    17   1.67500 -1.0 2.0
   11    12   -15    19   1.50000 -1.0 2.0
   11    12    15    16   1.50000 -1.0 2.0
   11    14   -19    15   3.00000 -1.0 2.0
   11    14    19    22   3.00000 -1.0 2.0
   11    14    17    20   3.50000 -1.0 2.0
   11    14    17    18   3.50000 -1.0 2.0
   12    11   -14    19   1.67500 -1.0 2.0
   12    11    14    17   1.67500 -1.0 2.0
   12    15   -19    14   1.52500 -1.0 2.0
   12    15    19    22   1.52500 -1.0 2.0
   14    11   -12    15   6.52500 -1.0 2.0
   14    11    12    13   6.52500 -1.0 2.0
   14    19   -22    24   3.62500 -1.0 2.0
   14    19    22    23   3.62500 -1.0 2.0
   14    17    20    24   3.62500 -1.0 2.0
   14    17    20    21   3.62500 -1.0 2.0
   15    19    22    24   3.62500 -1.0 2.0
   15    19    22    23   3.62500 -1.0 2.0
   19    14   -17    20   3.50000 -1.0 2.0
   19    14    17    18   3.50000 -1.0 2.0
   19    22    24    20   3.62500 -1.0 2.0
   19    22    24    25   3.62500 -1.0 2.0
   17    14    19    15   3.00000 -1.0 2.0
   17    14   -19    22   3.00000 -1.0 2.0
   17    20    24    22   3.62500 -1.0 2.0
   17    20    24    25   3.62500 -1.0 2.0
   16    15    19    14   1.52500 -1.0 2.0
   16    15    19    22   1.52500 -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  -0.24000  1.0 3.0
    9     8    11    14   0.00000  1.0 1.0
   10     8    11    12  -0.24000  1.0 3.0
   10     8    11    14   0.00000  1.0 1.0
   13    12    15    19   1.50000 -1.0 2.0
   13    12    15    16   1.50000 -1.0 2.0
   18    17    20    24   3.62500 -1.0 2.0
   18    17    20    21   3.62500 -1.0 2.0
   23    22    24    20   3.62500 -1.0 2.0
   23    22    24    25   3.62500 -1.0 2.0
   21    20    24    22   3.62500 -1.0 2.0
   21    20    24    25   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
   15    13    12    11   1.10000 -1.0 2.0
   19    17    14    11   4.00000 -1.0 2.0
   16    12    15    19   1.00000 -1.0 2.0
   15    22    19    14   4.00000 -1.0 2.0
   20    18    17    14   1.10000 -1.0 2.0
   24    23    22    19   1.10000 -1.0 2.0
   24    21    20    17   1.10000 -1.0 2.0
   20    25    24    22   1.10000 -1.0 2.0
END
