* LIGAND DATABASE FILE (OPLS2001)
*
HIEB     19    19     32     47      89
    1     0 M   N3   _N__     1    36.69755   107.29079  -148.36575
    2     1 S   H    _H1_    16     1.01000    83.22453  -167.00402
    3     1 S   H    _H2_    17     1.01000   159.39423   -37.47513
    4     1 S   H    _H3_    18     1.01000    79.94760    81.80431
    5     1 M   CT1  _CA_     2     1.45856    50.01487   -44.43205
    6     5 S   HC   _HA_    11     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    12     1.11300   107.69552   -58.96241
   11     9 S   HC   _HB3    13     1.11300   107.69558    58.92717
   12     9 S   CV   _CG_     6     1.51139   116.52776   180.00000
   13    12 S   NB   _ND1     7     1.33561   122.58349   -90.06192
   14    12 S   CW   _CD2     8     1.37429   131.21830    89.96162
   15    14 S   HA   _HD2    14     1.10100   125.35798    -0.19979
   16    13 S   CR   _CE1     9     1.34277   108.84439  -179.90721
   17    16 S   HA   _HE1    15     1.10100   124.44696  -179.94065
   18    14 S   NA   _NE2    10     1.38945   109.28398   179.80021
   19    18 S   H    _HE2    19     1.01000   120.00000  -179.78786
  11   6   5   4   9   6   5   1   8   4   3   7   6   5   3   3
   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    14     6    10    11  
   10    11     7     8     9    12  
    8     9    12    10    11  
    9  
   12    13    14    16    18    10    11    15  
   11    12    13    14  
   12    13    14  
   13    14    16    18    15    17    19  
   14    16    18    15    17    19  
   16    18    15    17    19  
   19    16    18  
   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  -0.0050   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  -0.0150   2.0020   1.7750  -0.026970600   0.118943300
   13   3.2500   0.1700  -0.4900   1.8380   1.6250  -0.098957700   1.177961700
   14   3.5500   0.0700   0.0150   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   0.2950   2.0020   1.7750  -0.026970600   0.118943300
   17   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   18   3.2500   0.1700  -0.5700   1.8380   1.6250  -0.098957700   1.177961700
   19   0.5000   0.0300   0.4200   0.9960   0.8600   0.079817800  -1.129220000
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   410.000  1.394
   12    14   520.000  1.370
   13    16   488.000  1.335
   14    18   427.000  1.381
   14    15   367.000  1.080
   16    18   477.000  1.343
   16    17   367.000  1.080
   18    19   434.000  1.010
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  124.50000
    9    12    14    70.00000  130.70000
   12    13    16    70.00000  110.00000
   12    14    18    70.00000  106.30000
   12    14    15    35.00000  130.70000
   13    16    18    70.00000  120.00000
   13    16    17    35.00000  120.00000
   14    12    13    70.00000  111.00000
   14    18    16    70.00000  109.80000
   14    18    19    35.00000  120.00000
   16    18    19    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
   15    14    18    35.00000  121.60000
   17    16    18    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   1.17450  1.0 1.0
    5     9    12    13  -0.15600 -1.0 2.0
    5     9    12    13   0.27000  1.0 3.0
    5     9    12    14   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    16   2.40000 -1.0 2.0
    9    12    14    18   5.37500 -1.0 2.0
    9    12    14    15   5.37500 -1.0 2.0
   12    13   -16    18   5.00000 -1.0 2.0
   12    13    16    17   5.00000 -1.0 2.0
   12    14   -18    16   1.40000 -1.0 2.0
   12    14    18    19   1.40000 -1.0 2.0
   13    12   -14    18   5.37500 -1.0 2.0
   13    12    14    15   5.37500 -1.0 2.0
   13    16   -18    14   2.32500 -1.0 2.0
   13    16    18    19   2.32500 -1.0 2.0
   14    12   -13    16   2.40000 -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    14   0.00000  1.0 1.0
   11     9    12    13   0.21000  1.0 3.0
   11     9    12    14   0.00000  1.0 1.0
   15    14    18    16   1.60000 -1.0 2.0
   15    14    18    19   1.50000 -1.0 2.0
   17    16    18    14   2.32500 -1.0 2.0
   17    16    18    19   2.32500 -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    14    12     9   4.00000 -1.0 2.0
   18    15    14    12   1.10000 -1.0 2.0
   18    17    16    13   1.10000 -1.0 2.0
   19    14    18    16   1.00000 -1.0 2.0
END
