* LIGAND DATABASE FILE (OPLS2001)
*
PHE      20    20     32     51      94
    1     0 M   N    _N__     1     1.33000   115.31758   179.98022
    2     1 S   H    _H__    12     1.01000   119.99995    -0.01978
    3     1 M   CT1  _CA_     2     1.45046   123.94331  -180.00000
    4     3 S   HC   _HA_    13     1.09000   109.49992   -57.35695
    5     3 M   C    _C__     3     1.52609   108.26408  -180.00000
    6     5 S   O    _O__     4     1.23206   119.55014    -0.00000
    7     3 S   CT   _CB_     5     1.53440   110.44566    57.35702
    8     7 S   HC   _HB2    14     1.09000   109.50003   -60.01212
    9     7 S   HC   _HB3    15     1.09000   109.50001    59.98784
   10     7 S   CA   _CG_     6     1.51287   115.52636   180.00000
   11    10 S   CA   _CD1     7     1.40625   119.85900    90.00763
   12    11 S   HA   _HD1    16     1.08000   119.99994    -0.28599
   13    10 S   CA   _CD2     8     1.40544   120.14891   -89.97544
   14    13 S   HA   _HD2    17     1.08000   119.99996     0.26020
   15    11 S   CA   _CE1     9     1.40547   120.01148   179.71333
   16    15 S   HA   _HE1    18     1.08000   120.00004  -179.80923
   17    13 S   CA   _CE2    10     1.40630   119.99370  -179.74056
   18    17 S   HA   _HE2    19     1.08000   120.00000   179.86152
   19    15 S   CA   _CZ_    11     1.40526   120.01631     0.19077
   20    19 S   HA   _HZ_    20     1.08000   119.99998   179.94405
   9   4   9   6   5   1   9   4   3   9   8   4   6   3   5   3
   3   2   1   1
    3     5     6     7    10     2     4     8     9  
    4     3     5     7  
    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    20  
   20    17    19  
   19    18    20  
   20    19  
   20  
    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  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   20   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
BOND
    1     3   337.000  1.449
    1     2   434.000  1.010
    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   367.000  1.080
THET
    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    35.00000  120.00000
   17    19    20    35.00000  120.00000
    2     1     3    38.00000  118.40000
    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
PHI
    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
    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
    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
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   1.10000 -1.0 2.0
END
