* LIGAND DATABASE FILE (OPLS2001)
*
HIDB     19    19     32     47      89
    1     0 M   N3   _N__     1    36.69755   107.29079  -148.36575
    2     1 S   H    _H1_    17     1.01000    83.22453  -167.00402
    3     1 S   H    _H2_    18     1.01000   159.39423   -37.47513
    4     1 S   H    _H3_    19     1.01000    79.94760    81.80431
    5     1 M   CT1  _CA_     2     1.45856    50.01487   -44.43205
    6     5 S   HC   _HA_    12     1.11300   107.92976  -125.20327
    7     5 M   C    _C__     3     1.53955   109.75754   117.40811
    8     7 S   O    _O__     4     1.23285   121.41254     0.00000
    9     5 S   CT   _CB_     5     1.54002   108.78580    -8.34205
   10     9 S   HC   _HB2    13     1.11300   107.69552   -58.96241
   11     9 S   HC   _HB3    14     1.11300   107.69558    58.92717
   12     9 S   CW   _CG_     6     1.51139   116.52776   180.00000
   13    12 S   NA   _ND1     7     1.33561   122.58349   -90.06192
   14    13 S   H    _HD1    11     1.01750   124.31679    -0.40348
   15    12 S   CV   _CD2     8     1.37429   131.21830    89.96162
   16    15 S   HA   _HD2    15     1.10100   125.35798    -0.19979
   17    13 S   CR   _CE1     9     1.34277   108.84439  -179.90721
   18    17 S   HA   _HE1    16     1.10100   124.44696  -179.94065
   19    15 S   NB   _NE2    10     1.38945   109.28398   179.80021
  11   6   5   4   9   6   5   1   9   4   3   7   6   4   4   2
   2   1   1
    5     7     8     9    12     6    10    11     2     3     4  
    3     4     5     6     7     9  
    4     5     6     7     9  
    5     6     7     9  
    7     8     9    12    13    15     6    10    11  
   10    11     7     8     9    12  
    8     9    12    10    11  
    9  
   12    13    15    17    19    14    10    11    16  
   11    12    13    15  
   12    13    15  
   13    15    17    19    14    16    18  
   15    17    19    14    16    18  
   18    15    17    19  
   17    19    16    18  
   17    19  
   19    18  
   19  
    0  
NBON
    1   3.2500   0.1700  -0.3000   2.1000   1.6250  -0.100907100   4.805719700
    2   0.5000   0.0300   0.3300   0.9960   0.8600   0.079817800  -1.129220000
    3   0.5000   0.0300   0.3300   0.9960   0.8600   0.079817800  -1.129220000
    4   0.5000   0.0300   0.3300   0.9960   0.8600   0.079817800  -1.129220000
    5   3.5000   0.0660   0.2500   1.9750   1.7500   0.000085900  -0.754493700
    6   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    7   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
    8   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
    9   3.5000   0.0660  -0.2970   1.9750   1.7500   0.000085900  -0.754493700
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   3.5500   0.0700  -0.2610   2.0020   1.7750  -0.026970600   0.118943300
   13   3.2500   0.1700  -0.2910   1.8380   1.6250  -0.098957700   1.177961700
   14   0.5000   0.0300   0.3260   0.9960   0.8600   0.079817800  -1.129220000
   15   3.5500   0.0700   0.5040   2.0020   1.7750  -0.026970600   0.118943300
   16   2.4200   0.0300   0.1830   1.3810   1.2100   0.048476300  -0.590796200
   17   3.5500   0.0700   0.1820   2.0020   1.7750  -0.026970600   0.118943300
   18   2.4200   0.0300   0.0980   1.3810   1.2100   0.048476300  -0.590796200
   19   3.2500   0.1700  -0.5640   1.8380   1.6250  -0.098957700   1.177961700
BOND
    1     5   367.000  1.471
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    5     7   317.000  1.522
    5     9   268.000  1.529
    5     6   340.000  1.090
    7     8   570.000  1.229
    9    12   317.000  1.504
    9    10   340.000  1.090
    9    11   340.000  1.090
   12    13   427.000  1.381
   12    15   520.000  1.370
   13    17   477.000  1.343
   13    14   434.000  1.010
   15    19   410.000  1.394
   15    16   367.000  1.080
   17    19   488.000  1.335
   17    18   367.000  1.080
THET
    1     5     7    80.00000  111.20000
    1     5     9    80.00000  111.20000
    1     5     6    35.00000  109.50000
    5     7     8    80.00000  120.40000
    5     9    12    63.00000  114.00000
    5     9    10    37.50000  110.70000
    5     9    11    37.50000  110.70000
    9     5     7    63.00000  111.10000
    9    12    13    70.00000  121.60000
    9    12    15    70.00000  130.70000
   12    13    17    70.00000  109.80000
   12    13    14    35.00000  120.00000
   12    15    19    70.00000  111.00000
   12    15    16    35.00000  128.20000
   13    17    19    70.00000  120.00000
   13    17    18    35.00000  120.00000
   15    12    13    70.00000  106.30000
   15    19    17    70.00000  110.00000
   14    13    17    35.00000  120.00000
    6     5     7    35.00000  109.50000
    6     5     9    37.50000  110.70000
   10     9    12    35.00000  109.50000
   11     9    12    35.00000  109.50000
   11     9    10    33.00000  107.80000
   16    15    19    35.00000  120.00000
   18    17    19    35.00000  120.00000
    2     1     5    35.00000  109.50000
    3     1     5    35.00000  109.50000
    3     1     2    35.00000  109.50000
    4     1     5    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
PHI
    1     5     7     8   0.00000  1.0 1.0
    1     5     9    12  -0.35650  1.0 1.0
    1     5     9    12   0.25100 -1.0 2.0
    1     5     9    12   0.14450  1.0 3.0
    1     5     9    10   0.23200  1.0 3.0
    1     5     9    11   0.23200  1.0 3.0
    5     9    12    13  -0.27150  1.0 1.0
    5     9    12    13   0.00700 -1.0 2.0
    5     9    12    13   0.35000  1.0 3.0
    5     9    12    15   0.00000  1.0 1.0
    7     5     9    12  -0.80350  1.0 1.0
    7     5     9    12   0.02300 -1.0 2.0
    7     5     9    10  -0.03800  1.0 3.0
    7     5     9    11  -0.03800  1.0 3.0
    9     5     7     8   0.00000  1.0 1.0
    9    12    13    17   1.40000 -1.0 2.0
    9    12    13    14   1.40000 -1.0 2.0
    9    12    15    19   5.37500 -1.0 2.0
    9    12    15    16   5.37500 -1.0 2.0
   12    13   -17    19   2.32500 -1.0 2.0
   12    13    17    18   2.32500 -1.0 2.0
   12    15   -19    17   2.40000 -1.0 2.0
   13    12   -15    19   5.37500 -1.0 2.0
   13    12    15    16   5.37500 -1.0 2.0
   13    17   -19    15   5.00000 -1.0 2.0
   15    12   -13    17   1.40000 -1.0 2.0
   15    12    13    14   1.40000 -1.0 2.0
   14    13    17    19   2.32500 -1.0 2.0
   14    13    17    18   2.32500 -1.0 2.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     9    12   0.23100  1.0 3.0
    6     5     9    10   0.15000  1.0 3.0
    6     5     9    11   0.15000  1.0 3.0
   10     9    12    13   0.21000  1.0 3.0
   10     9    12    15   0.00000  1.0 1.0
   11     9    12    13   0.21000  1.0 3.0
   11     9    12    15   0.00000  1.0 1.0
   16    15    19    17   2.40000 -1.0 2.0
   18    17    19    15   5.00000 -1.0 2.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5     9   0.17350  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5     9   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5     9   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
IPHI
   13    15    12     9   4.00000 -1.0 2.0
   14    12    13    17   1.00000 -1.0 2.0
   19    16    15    12   1.10000 -1.0 2.0
   19    18    17    13   1.10000 -1.0 2.0
END
