* LIGAND DATABASE FILE (OPLS2001)
*
ASHE     14    13     20     28      59
    1     0 M   N    _N__     2     1.38000   115.16076  -180.00000
    2     1 S   H    _H__     1     1.02030   121.15258     0.00000
    3     1 M   CT2  _CA_     3     1.45400   124.76842   180.00000
    4     3 S   HC   _HA_    11     1.11300   108.09625   -62.47327
    5     3 M   CO3  _C__     4     1.53618   109.47459   180.00000
    6     5 S   O2   _O__     5     1.23126   121.86554     0.02798
    7     5 S   O2   _OXT    10     1.34414   115.16082  -180.00000
    8     3 S   CT   _CB_     6     1.54081   108.80347    54.68609
    9     8 S   HC   _HB2    12     1.11300   107.81110   -58.98949
   10     8 S   HC   _HB3    13     1.11300   107.81108    59.02326
   11     8 S   C    _CG_     7     1.53082   116.07899  -180.00000
   12    11 S   O    _OD1     8     1.25262   117.15643    89.98070
   13    11 S   OH1  _OD2     9     1.24847   116.97831   -87.88328
   14    13 S   HO   _HD2    14     0.96000   109.49997   179.98022
  10   4  10   7   6   2   1   6   4   3   3   2   1   1
    3     5     6     8    11     7     4     9    10     2  
    3     5     8     4  
    5     6     8    11    12    13     7     4     9    10  
    9    10     5     6     7     8    11  
    6     8    11     7     9    10  
    8     7  
    8  
   11    12    13     9    10    14  
   10    11    12    13  
   11    12    13  
   12    13    14  
   13    14  
   14  
    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   0.0400   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   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
    6   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
    7   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
    8   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   11   3.7500   0.1050   0.5200   2.1120   1.8750  -0.026933700  -0.722204000
   12   2.9600   0.2100  -0.4400   1.6780   1.4800   0.010478200   0.635855300
   13   3.0000   0.1700  -0.5300   1.7000   1.5000   0.009360800   0.302472000
   14   0.5000   0.0300   0.4500   0.9960   0.8600   0.079817800  -1.129220000
BOND
    2     1   434.000  1.010
    1     3   337.000  1.449
    3     5   317.000  1.522
    3     8   268.000  1.529
    3     4   340.000  1.090
    5     6   656.000  1.250
    5     7   656.000  1.250
    8    11   317.000  1.522
    8     9   340.000  1.090
    8    10   340.000  1.090
   11    12   570.000  1.229
   11    13   450.000  1.364
   13    14   553.000  0.945
THET
    2     1     3    38.00000  118.40000
    1     3     5    63.00000  110.10000
    1     3     8    80.00000  109.70000
    1     3     4    35.00000  109.50000
    3     5     6    70.00000  117.00000
    3     5     7    70.00000  117.00000
    3     8    11    63.00000  111.10000
    3     8     9    37.50000  110.70000
    3     8    10    37.50000  110.70000
    8     3     5    63.00000  111.10000
    8    11    12    80.00000  120.40000
    8    11    13    70.00000  108.00000
   11    13    14    35.00000  113.00000
   13    11    12    80.00000  121.00000
    7     5     6    80.00000  126.00000
    4     3     5    35.00000  109.50000
    4     3     8    37.50000  110.70000
    9     8    11    35.00000  109.50000
   10     8    11    35.00000  109.50000
   10     8     9    33.00000  107.80000
PHI
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     8   0.00000  1.0 1.0
    2     1     3     4   0.00000  1.0 1.0
    1     3     5     6   0.00000  1.0 1.0
    1     3     5     7   0.00000  1.0 1.0
    1     3     8    11   0.42250  1.0 1.0
    1     3     8    11  -0.48100 -1.0 2.0
    1     3     8    11   0.35650  1.0 3.0
    1     3     8     9   0.23200  1.0 3.0
    1     3     8    10   0.23200  1.0 3.0
    3     8    11    12   0.27300 -1.0 2.0
    3     8    11    13   0.50000  1.0 1.0
    3     8    11    13   0.27300 -1.0 2.0
    3     8    11    13   0.22500  1.0 3.0
    5     3     8    11  -0.84850  1.0 1.0
    5     3     8    11  -0.22800 -1.0 2.0
    5     3     8    11   0.29250  1.0 3.0
    5     3     8     9  -0.03800  1.0 3.0
    5     3     8    10  -0.03800  1.0 3.0
    8     3     5     6   0.00000  1.0 1.0
    8     3     5     7   0.00000  1.0 1.0
    8    11    13    14   1.50000  1.0 1.0
    8    11    13    14   2.45000 -1.0 2.0
   12    11    13    14   2.45000 -1.0 2.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     5     7   0.00000  1.0 1.0
    4     3     8    11  -0.03800  1.0 3.0
    4     3     8     9   0.15000  1.0 3.0
    4     3     8    10   0.15000  1.0 3.0
    9     8    11    12   0.00000  1.0 1.0
    9     8    11    13   0.00000  1.0 1.0
   10     8    11    12   0.00000  1.0 1.0
   10     8    11    13   0.00000  1.0 1.0
IPHI
    7     3     5     6  10.50000 -1.0 2.0
    8    13    11    12  10.50000 -1.0 2.0
END
