* LIGAND DATABASE FILE (OPLS2001)
*
PHEE     21    21     34     55     100
    1     0 M   N    _N__     2     1.38000   116.28155  -180.00000
    2     1 S   H    _H__     1     1.01257   119.95966    -0.02798
    3     1 M   CT1  _CA_     3     1.45046   123.94327  -180.00000
    4     3 S   HC   _HA_    14     1.11300   108.77571   -61.95389
    5     3 M   CO3  _C__     4     1.52609   108.26408   180.00000
    6     5 S   O2   _O__     5     1.23206   119.55019     0.02798
    7     5 S   O2   _OXT    13     1.32951   116.28159  -180.00000
    8     3 S   CT   _CB_     6     1.53440   110.44565    57.35701
    9     8 S   HC   _HB2    15     1.11300   107.95322   -59.09504
   10     8 S   HC   _HB3    16     1.11300   107.95335    59.07065
   11     8 S   CA   _CG_     7     1.51287   115.52631   179.98022
   12    11 S   CA   _CD1     8     1.40625   119.85904    90.00761
   13    12 S   HA   _HD1    17     1.10100   119.99427    -0.28667
   14    11 S   CA   _CD2     9     1.40544   120.14884   -89.97552
   15    14 S   HA   _HD2    18     1.10100   120.00312     0.26020
   16    12 S   CA   _CE1    10     1.40547   120.01146   179.71333
   17    16 S   HA   _HE1    19     1.10100   119.99171  -179.80923
   18    14 S   CA   _CE2    11     1.40630   119.99359  -179.73980
   19    18 S   HA   _HE2    20     1.10100   120.00531   179.86152
   20    16 S   CA   _CZ_    12     1.40526   120.01640     0.18975
   21    20 S   HA   _HZ_    21     1.10100   120.00181   179.95154
  10   4  10   7   6   2   1   9   4   3   9   8   4   6   3   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    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    13    15    17    21  
   17    14    16    20  
   16    18    20    15    19    21  
   19    18    20  
   18    20    17    19    21  
   21    18    20  
   20    19    21  
   21    20  
   21  
    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  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   21   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  1.510
    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   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  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    35.00000  120.00000
   18    20    21    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
   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
    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   1.10000 -1.0 2.0
END
