* LIGAND DATABASE FILE (OPLS2001)
*
HIP      18    18     29     46      83
    1     0 M   N    _N__     1     1.33000   115.29889  -180.00000
    2     1 S   H    _H__    11     1.01000   120.00003     0.02798
    3     1 M   CT1  _CA_     2     1.45856   122.86070  -180.00000
    4     3 S   HC   _HA_    12     1.09000   109.50007   -54.25004
    5     3 M   C    _C__     3     1.53955   109.75737   180.00000
    6     5 S   O    _O__     4     1.23285   121.41272    -0.02798
    7     3 S   CT   _CB_     5     1.54002   108.78600    54.24983
    8     7 S   HC   _HB2    13     1.09001   109.50004   -60.01763
    9     7 S   HC   _HB3    14     1.09000   109.50018    59.98198
   10     7 S   CX   _CG_     6     1.51139   116.52790   179.98022
   11    10 S   NA   _ND1     7     1.33561   122.58355   -90.06194
   12    11 S   H    _HD1    15     1.01000   119.99979     0.09279
   13    10 S   CX   _CD2     8     1.37429   131.21828    89.96142
   14    13 S   HA   _HD2    16     1.08000   119.99999    -0.19979
   15    11 S   CR   _CE1     9     1.34277   108.84443  -179.90721
   16    15 S   HA   _HE1    17     1.08000   120.00002  -179.93744
   17    13 S   NA   _NE2    10     1.38945   109.28399   179.80021
   18    17 S   H    _HE2    18     1.01000   120.00004  -179.78878
   9   4   9   6   5   1   9   4   3   8   7   4   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    12    14    16    18  
   13    15    17    12    14    16    18  
   16    13    15    17  
   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   0.1400   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   0.2150   2.0020   1.7750  -0.026970600   0.118943300
   11   3.2500   0.1700  -0.5400   1.8380   1.6250  -0.098957700   1.177961700
   12   0.5000   0.0300   0.4600   0.9960   0.8600   0.079817800  -1.129220000
   13   3.5500   0.0700   0.2150   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   0.3850   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  -0.5400   1.8380   1.6250  -0.098957700   1.177961700
   18   0.5000   0.0300   0.4600   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   427.000  1.381
   10    13   520.000  1.370
   11    15   477.000  1.343
   11    12   434.000  1.010
   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
    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  121.60000
    7    10    13    70.00000  130.70000
   10    11    15    70.00000  109.80000
   10    11    12    35.00000  120.00000
   10    13    17    70.00000  106.30000
   10    13    14    35.00000  130.70000
   11    15    17    70.00000  120.00000
   11    15    16    35.00000  120.00000
   13    10    11    70.00000  106.30000
   13    17    15    70.00000  109.80000
   13    17    18    35.00000  120.00000
   15    17    18    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    17    35.00000  120.00000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     7    10   0.17350  1.0 1.0
    1     3     7    10  -0.17500 -1.0 2.0
    1     3     7    10   0.73400  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    13   0.00000  1.0 1.0
    5     3     7    10   0.83950  1.0 1.0
    5     3     7    10   0.04100 -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    15   1.40000 -1.0 2.0
    7    10    11    12   1.40000 -1.0 2.0
    7    10    13    17   5.37500 -1.0 2.0
    7    10    13    14   5.37500 -1.0 2.0
   10    11   -15    17   2.32500 -1.0 2.0
   10    11    15    16   2.32500 -1.0 2.0
   10    13   -17    15   1.40000 -1.0 2.0
   10    13    17    18   1.40000 -1.0 2.0
   11    10   -13    17   5.37500 -1.0 2.0
   11    10    13    14   5.37500 -1.0 2.0
   11    15   -17    13   2.32500 -1.0 2.0
   11    15    17    18   2.32500 -1.0 2.0
   13    10   -11    15   1.40000 -1.0 2.0
   13    10    11    12   1.40000 -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    13   0.00000  1.0 1.0
    9     7    10    11   0.21000  1.0 3.0
    9     7    10    13   0.00000  1.0 1.0
   12    11    15    17   2.32500 -1.0 2.0
   12    11    15    16   2.32500 -1.0 2.0
   14    13    17    15   1.60000 -1.0 2.0
   14    13    17    18   1.60000 -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
   11    13    10     7   4.00000 -1.0 2.0
   12    10    11    15   1.00000 -1.0 2.0
   17    14    13    10   1.10000 -1.0 2.0
   17    16    15    11   1.10000 -1.0 2.0
   18    13    17    15   1.00000 -1.0 2.0
END
