* LIGAND DATABASE FILE (OPLS2001)
*
PTR      24    24     39     56     110
    1     0 M   N    _N__     2     1.33000   116.08070  -179.98022
    2     1 S   H    _H__     1     1.00985   118.73788     0.00000
    3     1 M   CT1  _CA_     3     1.45808   122.93803   179.98022
    4     3 S   HC   _HA_    13     1.11300   107.92646   -62.64618
    5     3 M   C    _C__     4     1.53708   109.70461   179.98022
    6     5 S   O    _O__     5     1.22980   121.38308     0.00000
    7     3 S   CT   _CB_     6     1.54016   109.28379    54.47784
    8     7 S   HC   _HB2    14     1.11300   107.51315   -58.83874
    9     7 S   HC   _HB3    15     1.11300   107.51319    58.85918
   10     7 S   CA   _CG_     7     1.51672   117.23343  -180.00000
   11    10 S   CA   _CD1     8     1.40670   119.97518   -90.95470
   12    11 S   HA   _HD1    16     1.10100   119.91984     0.16551
   13    10 S   CA   _CD2     9     1.40590   120.27133    90.02708
   14    13 S   HA   _HD2    17     1.10100   119.92247    -0.08393
   15    11 S   CA   _CE1    10     1.40577   120.16027  -179.83449
   16    15 S   HA   _HE1    18     1.10100   119.99567  -179.80119
   17    13 S   CA   _CE2    11     1.40557   120.15499   179.91607
   18    17 S   HA   _HE2    19     1.10100   119.99301   179.62991
   19    15 S   CA   _CZ_    12     1.40551   120.00860     0.19881
   20    19 S   OS   _OH_    24     1.36400   119.89898  -179.80617
   21    20 S   P2   _P__    20     1.67176   101.85877   180.00000
   22    21 S   O2Z  _O2P    21     1.67176   108.80672  -154.92877
   23    21 S   O2Z  _O3P    22     1.67176   108.80732   -36.52112
   24    21 S   O2Z  _O1P    23     1.66386   110.12762    84.27533
   9   4   9   6   5   1   9   4   3   9   8   4   6   3   6   3
   4   2   5   4   3   2   1   1
    3     5     6     7    10     4     8     9     2  
    3     5     7     4  
    5     6     7    10    11    13     4     8     9  
    8     9     5     6     7    10  
    6     7    10     8     9  
    7  
   10    11    13    15    17     8     9    12    14  
    9    10    11    13  
   10    11    13  
   11    13    15    17    19    12    14    16    18  
   13    15    17    19    12    14    16    20  
   16    13    15    19  
   15    17    19    14    18    20  
   18    17    19  
   17    19    16    18    21    20  
   20    17    19  
   19    18    21    20  
   20    19  
   21    22    23    24    20  
   21    22    23    24  
   22    23    24  
   23    24  
   24  
    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   0.1400   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   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
    6   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
    7   3.5000   0.0660  -0.0050   1.9750   1.7500   0.000085900  -0.754493700
    8   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   10   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   11   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   12   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   13   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   14   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   15   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   16   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   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   0.1400   2.0020   1.7750  -0.026970600   0.118943300
   20   2.9000   0.1400  -0.7000   1.5900   1.4000   0.065636400  -1.096808200
   21   3.7400   0.2000   1.9200   2.1070   1.8700   0.005000000   0.000000000
   22   3.1500   0.2000  -1.1200   1.7830   1.5750   0.005000000   0.000000000
   23   3.1500   0.2000  -1.1200   1.7830   1.5750   0.005000000   0.000000000
   24   3.1500   0.2000  -1.1200   1.7830   1.5750   0.005000000   0.000000000
BOND
    2     1   434.000  1.010
    1     3   337.000  1.449
    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   317.000  1.510
    7     8   340.000  1.090
    7     9   340.000  1.090
   10    11   469.000  1.400
   10    13   469.000  1.400
   11    15   469.000  1.400
   11    12   367.000  1.080
   13    17   469.000  1.400
   13    14   367.000  1.080
   15    19   469.000  1.400
   15    16   367.000  1.080
   17    19   469.000  1.400
   17    18   367.000  1.080
   19    20   450.000  1.364
   21    22   535.000  1.545
   21    23   535.000  1.545
   21    24   535.000  1.545
   21    20   235.000  1.783
THET
    2     1     3    38.00000  118.40000
    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    63.00000  114.00000
    3     7     8    37.50000  110.70000
    3     7     9    37.50000  110.70000
    7     3     5    63.00000  111.10000
    7    10    11    70.00000  120.00000
    7    10    13    70.00000  120.00000
   10    11    15    63.00000  120.00000
   10    11    12    35.00000  120.00000
   10    13    17    63.00000  120.00000
   10    13    14    35.00000  120.00000
   11    15    19    63.00000  120.00000
   11    15    16    35.00000  120.00000
   13    10    11    63.00000  120.00000
   13    17    19    63.00000  120.00000
   13    17    18    35.00000  120.00000
   15    19    17    63.00000  120.00000
   15    19    20    70.00000  120.00000
   17    19    20    70.00000  120.00000
   19    20    21    75.00000  115.92300
    4     3     5    35.00000  109.50000
    4     3     7    37.50000  110.70000
    8     7    10    35.00000  109.50000
    9     7    10    35.00000  109.50000
    9     7     8    33.00000  107.80000
   12    11    15    35.00000  120.00000
   14    13    17    35.00000  120.00000
   16    15    19    35.00000  120.00000
   18    17    19    35.00000  120.00000
   23    21    22   100.00000  115.83800
   24    21    22   100.00000  115.83800
   24    21    23   100.00000  115.83800
   20    21    22   120.00000  101.59500
   20    21    23   120.00000  101.59500
   20    21    24   120.00000  101.59500
PHI
    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
    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   0.00000  1.0 1.0
    3     7    10    13   0.00000  1.0 1.0
    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
    7    10    11    15   3.62500 -1.0 2.0
    7    10    11    12   3.62500 -1.0 2.0
    7    10    13    17   3.62500 -1.0 2.0
    7    10    13    14   3.62500 -1.0 2.0
   10    11   -15    19   3.62500 -1.0 2.0
   10    11    15    16   3.62500 -1.0 2.0
   10    13    17    19   3.62500 -1.0 2.0
   10    13    17    18   3.62500 -1.0 2.0
   11    10   -13    17   3.62500 -1.0 2.0
   11    10    13    14   3.62500 -1.0 2.0
   11    15    19    17   3.62500 -1.0 2.0
   11    15    19    20   3.62500 -1.0 2.0
   13    10   -11    15   3.62500 -1.0 2.0
   13    10    11    12   3.62500 -1.0 2.0
   13    17    19    15   3.62500 -1.0 2.0
   13    17    19    20   3.62500 -1.0 2.0
   15    19    20    21   0.54700 -1.0 2.0
   17    19    20    21   0.54700 -1.0 2.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     7    10   0.23100  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   0.00000  1.0 1.0
    8     7    10    13   0.00000  1.0 1.0
    9     7    10    11   0.00000  1.0 1.0
    9     7    10    13   0.00000  1.0 1.0
   12    11    15    19   3.62500 -1.0 2.0
   12    11    15    16   3.62500 -1.0 2.0
   14    13    17    19   3.62500 -1.0 2.0
   14    13    17    18   3.62500 -1.0 2.0
   16    15    19    17   3.62500 -1.0 2.0
   16    15    19    20   3.62500 -1.0 2.0
   18    17    19    15   3.62500 -1.0 2.0
   18    17    19    20   3.62500 -1.0 2.0
   22    21    20    19   0.00000  1.0 1.0
   23    21    20    19   0.00000  1.0 1.0
   24    21    20    19   0.00000  1.0 1.0
IPHI
   11    13    10     7   4.00000 -1.0 2.0
   15    12    11    10   1.10000 -1.0 2.0
   17    14    13    10   1.10000 -1.0 2.0
   19    16    15    11   1.10000 -1.0 2.0
   19    18    17    13   1.10000 -1.0 2.0
   17    20    19    15   4.00000 -1.0 2.0
END
