* LIGAND DATABASE FILE (OPLS2001)
*
HIEE     18    18     29     45      82
    1     0 M   N    _N__     2     1.38000   115.29891   180.00000
    2     1 S   H    _H__     1     1.00974   118.63080     0.02798
    3     1 M   CT1  _CA_     3     1.45856   122.86085  -180.00000
    4     3 S   HC   _HA_    13     1.11300   107.92972   -62.61139
    5     3 M   CO3  _C__     4     1.53955   109.75751  -180.00000
    6     5 S   O2   _O__     5     1.23285   121.41264     0.02798
    7     5 S   O2   _OXT    12     1.34028   115.29878  -180.00000
    8     3 S   CT   _CB_     6     1.54002   108.78578    54.24990
    9     8 S   HC   _HB2    14     1.11300   107.69562   -58.96241
   10     8 S   HC   _HB3    15     1.11300   107.69551    58.92716
   11     8 S   CV   _CG_     7     1.51139   116.52779   179.98022
   12    11 S   NB   _ND1     8     1.33561   122.58347   -90.06184
   13    11 S   CW   _CD2     9     1.37429   131.21831    89.96152
   14    13 S   HA   _HD2    16     1.10100   125.35801    -0.19979
   15    12 S   CR   _CE1    10     1.34277   108.84439  -179.90513
   16    15 S   HA   _HE1    17     1.10100   124.44693  -179.93744
   17    13 S   NA   _NE2    11     1.38946   109.28398   179.79923
   18    17 S   H    _HE2    18     1.01000   119.99999  -179.78786
  10   4  10   7   6   2   1   8   4   3   7   6   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    13     7     4     9    10  
    9    10     5     6     7     8    11  
    6     8    11     7     9    10  
    8     7  
    8  
   11    12    13    15    17     9    10    14  
   10    11    12    13  
   11    12    13  
   12    13    15    17    14    16    18  
   13    15    17    14    16    18  
   15    17    14    16    18  
   18    15    17  
   17    16    18  
   18    17  
   18  
    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  -0.0150   2.0020   1.7750  -0.026970600   0.118943300
   12   3.2500   0.1700  -0.4900   1.8380   1.6250  -0.098957700   1.177961700
   13   3.5500   0.0700   0.0150   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   0.2950   2.0020   1.7750  -0.026970600   0.118943300
   16   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   17   3.2500   0.1700  -0.5700   1.8380   1.6250  -0.098957700   1.177961700
   18   0.5000   0.0300   0.4200   0.9960   0.8600   0.079817800  -1.129220000
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  1.504
    8     9   340.000  1.090
    8    10   340.000  1.090
   11    12   410.000  1.394
   11    13   520.000  1.370
   12    15   488.000  1.335
   13    17   427.000  1.381
   13    14   367.000  1.080
   15    17   477.000  1.343
   15    16   367.000  1.080
   17    18   434.000  1.010
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  124.50000
    8    11    13    70.00000  130.70000
   11    12    15    70.00000  110.00000
   11    13    17    70.00000  106.30000
   11    13    14    35.00000  130.70000
   12    15    17    70.00000  120.00000
   12    15    16    35.00000  120.00000
   13    11    12    70.00000  111.00000
   13    17    15    70.00000  109.80000
   13    17    18    35.00000  120.00000
   15    17    18    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
   14    13    17    35.00000  121.60000
   16    15    17    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  -0.35650  1.0 1.0
    1     3     8    11   0.25100 -1.0 2.0
    1     3     8    11   0.14450  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   1.17450  1.0 1.0
    3     8    11    12  -0.15600 -1.0 2.0
    3     8    11    12   0.27000  1.0 3.0
    3     8    11    13   0.00000  1.0 1.0
    5     3     8    11  -0.80350  1.0 1.0
    5     3     8    11   0.02300 -1.0 2.0
    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   2.40000 -1.0 2.0
    8    11    13    17   5.37500 -1.0 2.0
    8    11    13    14   5.37500 -1.0 2.0
   11    12   -15    17   5.00000 -1.0 2.0
   11    12    15    16   5.00000 -1.0 2.0
   11    13   -17    15   1.40000 -1.0 2.0
   11    13    17    18   1.40000 -1.0 2.0
   12    11   -13    17   5.37500 -1.0 2.0
   12    11    13    14   5.37500 -1.0 2.0
   12    15   -17    13   2.32500 -1.0 2.0
   12    15    17    18   2.32500 -1.0 2.0
   13    11   -12    15   2.40000 -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   0.21000  1.0 3.0
    9     8    11    13   0.00000  1.0 1.0
   10     8    11    12   0.21000  1.0 3.0
   10     8    11    13   0.00000  1.0 1.0
   14    13    17    15   1.60000 -1.0 2.0
   14    13    17    18   1.50000 -1.0 2.0
   16    15    17    13   2.32500 -1.0 2.0
   16    15    17    18   2.32500 -1.0 2.0
IPHI
    7     3     5     6  10.50000 -1.0 2.0
   12    13    11     8   4.00000 -1.0 2.0
   17    14    13    11   1.10000 -1.0 2.0
   17    16    15    12   1.10000 -1.0 2.0
   18    13    17    15   1.00000 -1.0 2.0
END
