* LIGAND DATABASE FILE (OPLS2001)
*
ASP      12    11     17     22      49
    1     0 M   N    _N__     1     1.33000   115.30072  -179.98022
    2     1 S   H    _H__     9     1.01000   120.00010     0.00000
    3     1 M   CT1  _CA_     2     1.45400   124.76844   179.98022
    4     3 S   HC   _HA_    10     1.09000   109.50002   -54.68615
    5     3 M   C    _C__     3     1.53618   109.47457   180.00000
    6     5 S   O    _O__     4     1.23127   121.86548    -0.00000
    7     3 S   CT   _CB_     5     1.54081   108.80349    54.68609
    8     7 S   HC   _HB2    11     1.09000   109.49997   -59.98314
    9     7 S   HC   _HB3    12     1.09000   109.50003    60.01675
   10     7 S   CO3  _CG_     6     1.53082   116.07897  -180.00000
   11    10 S   O2   _OD1     7     1.25262   117.15634    89.98078
   12    10 S   O2   _OD2     8     1.24847   116.97836   -87.88336
   9   4   9   6   5   1   5   4   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  
    9    10    11    12  
   10    11    12  
   11    12  
   12  
    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  -0.2200   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   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
   11   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
   12   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
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   656.000  1.250
   10    12   656.000  1.250
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    70.00000  117.00000
    7    10    12    70.00000  117.00000
   12    10    11    80.00000  126.00000
    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  -4.72850  1.0 1.0
    1     3     7    10  -0.07700 -1.0 2.0
    1     3     7    10  -0.12650  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   0.27300 -1.0 2.0
    5     3     7    10  -2.38700  1.0 1.0
    5     3     7    10   1.51550 -1.0 2.0
    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
    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   0.15000  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
   12     7    10    11  10.50000 -1.0 2.0
END
