* LIGAND DATABASE FILE (OPLS2001)
*
HIDZ     20    20     34     51      95
    1     0 M   N3   _N__     1    30.62835    60.47592  -104.75574
    2     1 S   H    _H1_    18     1.00997    38.22317  -156.79226
    3     1 S   H    _H2_    19     1.00934   134.15962   -95.65011
    4     1 S   H    _H3_    20     1.01027   112.42450   109.89143
    5     1 M   CT   _CA_     2     1.45828    73.02063     5.34779
    6     5 S   HC   _HA_    13     1.11260   107.94339   -74.24174
    7     5 M   C    _C__     3     1.53950   109.78328   168.37519
    8     7 S   O2   _O__     4     1.23324   121.37859    -0.03956
    9     7 S   O2   _OXT    11     1.36364   115.35009  -180.00000
   10     5 S   CT   _CB_     5     1.54045   108.80660    42.62156
   11    10 S   HC   _HB2    14     1.11296   107.65576   -58.90745
   12    10 S   HC   _HB3    15     1.11361   107.69184    58.90913
   13    10 S   CW   _CG_     6     1.51087   116.53662   180.00000
   14    13 S   NA   _ND1     7     1.33599   122.57533   -90.11213
   15    14 S   H    _HD1    12     1.01768   124.31259    -0.32082
   16    13 S   CV   _CD2     8     1.37428   131.23440    90.00502
   17    16 S   HA   _HD2    16     1.10150   125.32452    -0.29342
   18    14 S   CR   _CE1     9     1.34265   108.84347  -179.89721
   19    18 S   HA   _HE1    17     1.10055   124.45699  -179.91607
   20    16 S   NB   _NE2    10     1.38912   109.30051   179.78786
  12   6   5   4  10   7   6   2   1   9   4   3   7   6   4   4
   2   2   1   1
    5     7     8    10    13     9     6    11    12     2     3     4  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    7     8    10    13    14    16     9     6    11    12  
   11    12     7     8     9    10    13  
    8    10    13     9    11    12  
   10     9  
   10  
   13    14    16    18    20    15    11    12    17  
   12    13    14    16  
   13    14    16  
   14    16    18    20    15    17    19  
   16    18    20    15    17    19  
   19    16    18    20  
   18    20    17    19  
   18    20  
   20    19  
   20  
    0  
NBON
    1   3.2500   0.1700  -0.3520   2.1000   1.6250  -0.100907100   4.805719700
    2   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    3   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    4   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    5   3.5000   0.0660   0.0450   1.9750   1.7500   0.000085900  -0.754493700
    6   2.5000   0.0300   0.0740   1.4250   1.2500   0.008394800   0.285390400
    7   3.7500   0.1050   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
    8   2.9600   0.2100  -0.7090   1.6780   1.4800  -0.350477400  15.005156000
    9   2.9600   0.2100  -0.7090   1.6780   1.4800  -0.350477400  15.005156000
   10   3.5000   0.0660  -0.0050   1.9750   1.7500   0.000085900  -0.754493700
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   13   3.5500   0.0700   0.0150   2.0020   1.7750  -0.026970600   0.118943300
   14   3.2500   0.1700  -0.5700   1.8380   1.6250  -0.098957700   1.177961700
   15   0.5000   0.0300   0.4200   0.9960   0.8600   0.079817800  -1.129220000
   16   3.5500   0.0700  -0.0150   2.0020   1.7750  -0.026970600   0.118943300
   17   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   18   3.5500   0.0700   0.2950   2.0020   1.7750  -0.026970600   0.118943300
   19   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   20   3.2500   0.1700  -0.4900   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    10   268.000  1.529
    5     6   340.000  1.090
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    13   317.000  1.504
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    14   427.000  1.381
   13    16   520.000  1.370
   14    18   477.000  1.343
   14    15   434.000  1.010
   16    20   410.000  1.394
   16    17   367.000  1.080
   18    20   488.000  1.335
   18    19   367.000  1.080
THET
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    1     5     6    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    13    70.00000  113.44400
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    70.00000  121.60000
   10    13    16    70.00000  130.70000
   13    14    18    70.00000  109.80000
   13    14    15    35.00000  120.00000
   13    16    20    70.00000  111.00000
   13    16    17    35.00000  128.20000
   14    18    20    70.00000  120.00000
   14    18    19    35.00000  120.00000
   16    13    14    70.00000  106.30000
   16    20    18    70.00000  110.00000
    9     7     8    80.00000  126.00000
   15    14    18    35.00000  120.00000
    6     5     7    35.00000  109.50000
    6     5    10    37.50000  110.70000
   11    10    13    35.00000  109.50000
   12    10    13    35.00000  109.50000
   12    10    11    33.00000  107.80000
   17    16    20    35.00000  120.00000
   19    18    20    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   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    13   1.24050  1.0 1.0
    1     5    10    13   0.48100 -1.0 2.0
    1     5    10    13   1.08150  1.0 3.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    5    10    13    14   0.39850  1.0 1.0
    5    10    13    14   0.06450 -1.0 2.0
    5    10    13    14   0.32400  1.0 3.0
    5    10    13    16   0.04150 -1.0 2.0
    7     5    10    13  -2.95950  1.0 1.0
    7     5    10    13   0.02300  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    14    18   1.40000 -1.0 2.0
   10    13    14    15   1.40000 -1.0 2.0
   10    13    16    20   5.37500 -1.0 2.0
   10    13    16    17   5.37500 -1.0 2.0
   13    14   -18    20   2.32500 -1.0 2.0
   13    14    18    19   2.32500 -1.0 2.0
   13    16   -20    18   2.40000 -1.0 2.0
   14    13   -16    20   5.37500 -1.0 2.0
   14    13    16    17   5.37500 -1.0 2.0
   14    18   -20    16   5.00000 -1.0 2.0
   16    13   -14    18   1.40000 -1.0 2.0
   16    13    14    15   1.40000 -1.0 2.0
   15    14    18    20   2.32500 -1.0 2.0
   15    14    18    19   2.32500 -1.0 2.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    13   0.43200  1.0 3.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
   11    10    13    14   0.21000  1.0 3.0
   11    10    13    16   0.00000  1.0 1.0
   12    10    13    14   0.21000  1.0 3.0
   12    10    13    16   0.00000  1.0 1.0
   17    16    20    18   2.40000 -1.0 2.0
   19    18    20    16   5.00000 -1.0 2.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   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    10   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    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   14    16    13    10   4.00000 -1.0 2.0
   15    13    14    18   1.00000 -1.0 2.0
   20    17    16    13   1.10000 -1.0 2.0
   20    19    18    14   1.10000 -1.0 2.0
END
