* LIGAND DATABASE FILE (OPLS2001)
*
ASH      13    12     18     24      53
    1     0 M   N    _N__     1     1.33000   115.28369  -180.00000
    2     1 S   H    _H__     9     1.01000   119.99998    -0.00000
    3     1 M   CT1  _CA_     2     1.45400   124.76854  -180.00000
    4     3 S   HC   _HA_    10     1.09000   109.49984   -54.68598
    5     3 M   C    _C__     3     1.53618   109.47464   180.00000
    6     5 S   O    _O__     4     1.23127   121.86548     0.02798
    7     3 S   CT   _CB_     5     1.54081   108.80350    54.68604
    8     7 S   HC   _HB2    11     1.09000   109.49993   -59.98303
    9     7 S   HC   _HB3    12     1.09000   109.50004    60.01671
   10     7 S   C    _CG_     6     1.53082   116.07902  -179.98022
   11    10 S   O    _OD1     7     1.25262   117.15623    89.98086
   12    10 S   OH1  _OD2     8     1.24846   116.97830   -87.88330
   13    12 S   HO   _HD2    13     0.96000   109.50000   179.98022
   9   4   9   6   5   1   6   4   3   3   2   1   1
    3     5     6     7    10     2     4     8     9  
    4     3     5     7  
    5     6     7    10    11    12     4     8     9  
    8     9     5     6     7    10  
    6     7    10     8     9  
    7  
   10    11    12     8     9    13  
    9    10    11    12  
   10    11    12  
   11    12    13  
   12    13  
   13  
    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   0.1400   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   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
    6   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
    7   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
    8   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   10   3.7500   0.1050   0.5200   2.1120   1.8750  -0.026933700  -0.722204000
   11   2.9600   0.2100  -0.4400   1.6780   1.4800   0.010478200   0.635855300
   12   3.0000   0.1700  -0.5300   1.7000   1.5000   0.009360800   0.302472000
   13   0.5000   0.0300   0.4500   0.9960   0.8600   0.079817800  -1.129220000
BOND
    1     3   337.000  1.449
    1     2   434.000  1.010
    3     5   317.000  1.522
    3     7   268.000  1.529
    3     4   340.000  1.090
    5     6   570.000  1.229
    7    10   317.000  1.522
    7     8   340.000  1.090
    7     9   340.000  1.090
   10    11   570.000  1.229
   10    12   450.000  1.364
   12    13   553.000  0.945
THET
    1     3     5    63.00000  110.10000
    1     3     7    80.00000  109.70000
    1     3     4    35.00000  109.50000
    3     5     6    80.00000  120.40000
    3     7    10    63.00000  111.10000
    3     7     8    37.50000  110.70000
    3     7     9    37.50000  110.70000
    7     3     5    63.00000  111.10000
    7    10    11    80.00000  120.40000
    7    10    12    70.00000  108.00000
   10    12    13    35.00000  113.00000
   12    10    11    80.00000  121.00000
    2     1     3    38.00000  118.40000
    4     3     5    35.00000  109.50000
    4     3     7    37.50000  110.70000
    8     7    10    35.00000  109.50000
    9     7    10    35.00000  109.50000
    9     7     8    33.00000  107.80000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     7    10   0.42250  1.0 1.0
    1     3     7    10  -0.48100 -1.0 2.0
    1     3     7    10   0.35650  1.0 3.0
    1     3     7     8   0.23200  1.0 3.0
    1     3     7     9   0.23200  1.0 3.0
    3     7    10    11   0.27300 -1.0 2.0
    3     7    10    12   0.50000  1.0 1.0
    3     7    10    12   0.27300 -1.0 2.0
    3     7    10    12   0.22500  1.0 3.0
    5     3     7    10  -0.84850  1.0 1.0
    5     3     7    10  -0.22800 -1.0 2.0
    5     3     7    10   0.29250  1.0 3.0
    5     3     7     8  -0.03800  1.0 3.0
    5     3     7     9  -0.03800  1.0 3.0
    7     3     5     6   0.00000  1.0 1.0
    7    10    12    13   1.50000  1.0 1.0
    7    10    12    13   2.45000 -1.0 2.0
   11    10    12    13   2.45000 -1.0 2.0
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     7   0.00000  1.0 1.0
    2     1     3     4   0.00000  1.0 1.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     7    10  -0.03800  1.0 3.0
    4     3     7     8   0.15000  1.0 3.0
    4     3     7     9   0.15000  1.0 3.0
    8     7    10    11   0.00000  1.0 1.0
    8     7    10    12   0.00000  1.0 1.0
    9     7    10    11   0.00000  1.0 1.0
    9     7    10    12   0.00000  1.0 1.0
IPHI
    7    12    10    11  10.50000 -1.0 2.0
END
