* LIGAND DATABASE FILE (OPLS2001)
*
GLHB     18    17     29     39      84
    1     0 M   N3   _N__     1    30.68994    91.50960  -137.55896
    2     1 S   H    _H1_    15     1.01000    65.35963  -170.62235
    3     1 S   H    _H2_    16     1.01000   156.87006   -88.76125
    4     1 S   H    _H3_    17     1.01000    93.18178    79.42331
    5     1 M   CT1  _CA_     2     1.44928    56.12332   -32.00641
    6     5 S   HC   _HA_    10     1.11300   107.97776  -101.99134
    7     5 M   C    _C__     3     1.53510   110.00719   140.39664
    8     7 S   O    _O__     4     1.23085   121.41192    -0.02798
    9     5 S   CT   _CB_     5     1.53796   110.62419    15.96748
   10     9 S   HC   _HB2    11     1.11300   107.64570   -58.91029
   11     9 S   HC   _HB3    12     1.11300   107.64564    58.92660
   12     9 S   CT   _CG_     6     1.53700   116.72086  -180.00000
   13    12 S   HC   _HG2    13     1.11300   107.76455   -58.96836
   14    12 S   HC   _HG3    14     1.11300   107.76456    58.99456
   15    12 S   C    _CD_     7     1.52572   116.25990  -180.00000
   16    15 S   O    _OE1     8     1.25153   117.80947    90.03548
   17    15 S   OH1  _OE2     9     1.24870   116.58374   -90.21996
   18    17 S   HO   _HE2    18     0.96000   109.49996   180.00000
  11   6   5   4  10   6   5   1   8   5   4   6   4   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    15     6    10    11    13    14  
   10    11     7     8     9    12  
    8     9    12    10    11  
    9  
   12    15    16    17    10    11    13    14  
   11    13    14    12    15  
   13    14    12    15  
   15    16    17    13    14    18  
   14    15    16    17  
   15    16    17  
   16    17    18  
   17    18  
   18  
    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  -0.1200   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   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
   13   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   14   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   15   3.7500   0.1050   0.5200   2.1120   1.8750  -0.026933700  -0.722204000
   16   2.9600   0.2100  -0.4400   1.6780   1.4800   0.010478200   0.635855300
   17   3.0000   0.1700  -0.5300   1.7000   1.5000   0.009360800   0.302472000
   18   0.5000   0.0300   0.4500   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   268.000  1.529
    9    10   340.000  1.090
    9    11   340.000  1.090
   12    15   317.000  1.522
   12    13   340.000  1.090
   12    14   340.000  1.090
   15    16   570.000  1.229
   15    17   450.000  1.364
   17    18   553.000  0.945
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    58.35000  112.70000
    5     9    10    37.50000  110.70000
    5     9    11    37.50000  110.70000
    9     5     7    63.00000  111.10000
    9    12    15    63.00000  111.10000
    9    12    13    37.50000  110.70000
    9    12    14    37.50000  110.70000
   12    15    16    80.00000  120.40000
   12    15    17    70.00000  108.00000
   15    17    18    35.00000  113.00000
   17    15    16    80.00000  121.00000
    6     5     7    35.00000  109.50000
    6     5     9    37.50000  110.70000
   10     9    12    37.50000  110.70000
   11     9    12    37.50000  110.70000
   11     9    10    33.00000  107.80000
   13    12    15    35.00000  109.50000
   14    12    15    35.00000  109.50000
   14    12    13    33.00000  107.80000
    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   0.42250  1.0 1.0
    1     5     9    12  -0.48100 -1.0 2.0
    1     5     9    12   0.35650  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    15  -0.84850  1.0 1.0
    5     9    12    15  -0.22800 -1.0 2.0
    5     9    12    15   0.29250  1.0 3.0
    5     9    12    13   0.15000  1.0 3.0
    5     9    12    14   0.15000  1.0 3.0
    7     5     9    12  -0.84850  1.0 1.0
    7     5     9    12  -0.22800 -1.0 2.0
    7     5     9    12   0.29250  1.0 3.0
    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    15    16   0.27300 -1.0 2.0
    9    12    15    17   0.50000  1.0 1.0
    9    12    15    17   0.27300 -1.0 2.0
    9    12    15    17   0.22500  1.0 3.0
   12    15    17    18   1.50000  1.0 1.0
   12    15    17    18   2.45000 -1.0 2.0
   16    15    17    18   2.45000 -1.0 2.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     9    12   0.15000  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    15  -0.11250  1.0 3.0
   10     9    12    13   0.15000  1.0 3.0
   10     9    12    14   0.15000  1.0 3.0
   11     9    12    15  -0.11250  1.0 3.0
   11     9    12    13   0.15000  1.0 3.0
   11     9    12    14   0.15000  1.0 3.0
   13    12    15    16   0.00000  1.0 1.0
   13    12    15    17   0.00000  1.0 1.0
   14    12    15    16   0.00000  1.0 1.0
   14    12    15    17   0.00000  1.0 1.0
    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
   12    17    15    16  10.50000 -1.0 2.0
END
