* LIGAND DATABASE FILE (OPLS2001)
*
HIE      17    17     27     41      76
    1     0 M   N    _N__     1     1.33000   115.34836  -180.00000
    2     1 S   H    _H__    11     1.01000   120.00007     0.00000
    3     1 M   CT1  _CA_     2     1.45856   122.86070  -180.00000
    4     3 S   HC   _HA_    12     1.09000   109.50021   -54.24998
    5     3 M   C    _C__     3     1.53955   109.75753   180.00000
    6     5 S   O    _O__     4     1.23285   121.41262     0.02798
    7     3 S   CT   _CB_     5     1.54002   108.78588    54.24986
    8     7 S   HC   _HB2    13     1.09000   109.49992   -60.01771
    9     7 S   HC   _HB3    14     1.09000   109.50000    59.98198
   10     7 S   CV   _CG_     6     1.51139   116.52781   179.98022
   11    10 S   NB   _ND1     7     1.33560   122.58367   -90.06210
   12    10 S   CW   _CD2     8     1.37429   131.21805    89.96167
   13    12 S   HA   _HD2    15     1.08000   120.00008    -0.19881
   14    11 S   CR   _CE1     9     1.34277   108.84446  -179.90721
   15    14 S   HA   _HE1    16     1.08000   119.99987  -179.94065
   16    12 S   NA   _NE2    10     1.38945   109.28386   179.80119
   17    16 S   H    _HE2    17     1.01000   120.00007  -179.78878
   9   4   9   6   5   1   8   4   3   7   6   5   3   3   2   1
   1
    3     5     6     7    10     2     4     8     9  
    4     3     5     7  
    5     6     7    10    11    12     4     8     9  
    8     9     5     6     7    10  
    6     7    10     8     9  
    7  
   10    11    12    14    16     8     9    13  
    9    10    11    12  
   10    11    12  
   11    12    14    16    13    15    17  
   12    14    16    13    15    17  
   14    16    13    15    17  
   17    14    16  
   16    15    17  
   17    16  
   17  
    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  -0.0150   2.0020   1.7750  -0.026970600   0.118943300
   11   3.2500   0.1700  -0.4900   1.8380   1.6250  -0.098957700   1.177961700
   12   3.5500   0.0700   0.0150   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   0.2950   2.0020   1.7750  -0.026970600   0.118943300
   15   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   16   3.2500   0.1700  -0.5700   1.8380   1.6250  -0.098957700   1.177961700
   17   0.5000   0.0300   0.4200   0.9960   0.8600   0.079817800  -1.129220000
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  1.504
    7     8   340.000  1.090
    7     9   340.000  1.090
   10    11   410.000  1.394
   10    12   520.000  1.370
   11    14   488.000  1.335
   12    16   427.000  1.381
   12    13   367.000  1.080
   14    16   477.000  1.343
   14    15   367.000  1.080
   16    17   434.000  1.010
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  124.50000
    7    10    12    70.00000  130.70000
   10    11    14    70.00000  110.00000
   10    12    16    70.00000  106.30000
   10    12    13    35.00000  130.70000
   11    14    16    70.00000  120.00000
   11    14    15    35.00000  120.00000
   12    10    11    70.00000  111.00000
   12    16    14    70.00000  109.80000
   12    16    17    35.00000  120.00000
   14    16    17    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
   13    12    16    35.00000  121.60000
   15    14    16    35.00000  120.00000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     7    10  -0.35650  1.0 1.0
    1     3     7    10   0.25100 -1.0 2.0
    1     3     7    10   0.14450  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   1.17450  1.0 1.0
    3     7    10    11  -0.15600 -1.0 2.0
    3     7    10    11   0.27000  1.0 3.0
    3     7    10    12   0.00000  1.0 1.0
    5     3     7    10  -0.80350  1.0 1.0
    5     3     7    10   0.02300 -1.0 2.0
    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    14   2.40000 -1.0 2.0
    7    10    12    16   5.37500 -1.0 2.0
    7    10    12    13   5.37500 -1.0 2.0
   10    11   -14    16   5.00000 -1.0 2.0
   10    11    14    15   5.00000 -1.0 2.0
   10    12   -16    14   1.40000 -1.0 2.0
   10    12    16    17   1.40000 -1.0 2.0
   11    10   -12    16   5.37500 -1.0 2.0
   11    10    12    13   5.37500 -1.0 2.0
   11    14   -16    12   2.32500 -1.0 2.0
   11    14    16    17   2.32500 -1.0 2.0
   12    10   -11    14   2.40000 -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   0.21000  1.0 3.0
    8     7    10    12   0.00000  1.0 1.0
    9     7    10    11   0.21000  1.0 3.0
    9     7    10    12   0.00000  1.0 1.0
   13    12    16    14   1.60000 -1.0 2.0
   13    12    16    17   1.50000 -1.0 2.0
   15    14    16    12   2.32500 -1.0 2.0
   15    14    16    17   2.32500 -1.0 2.0
IPHI
   11    12    10     7   4.00000 -1.0 2.0
   16    13    12    10   1.10000 -1.0 2.0
   16    15    14    11   1.10000 -1.0 2.0
   17    12    16    14   1.00000 -1.0 2.0
END
