* LIGAND DATABASE FILE (OPLS2001)
*
CEA      12    11     16     19      46
    1     0 M   N    _N__     1     1.33974   117.01297   141.03050
    2     1 S   H    _H__     8     1.01009   120.01137     0.27906
    3     1 M   CT1  _CA_     2     1.46650   121.95459  -179.73386
    4     3 S   HC   _HA_     9     1.08986   109.53376    62.50171
    5     3 S   CT   _CB_     3     1.52389   110.11621  -176.84353
    6     3 M   C    _C__     4     1.53345   111.53145   -56.17142
    7     6 S   O    _O__     5     1.24394   120.33944   -48.28848
    8     5 S   HC   1HB_    10     1.09051   109.49974    58.31145
    9     5 S   HC   2HB_    11     1.08960   109.51128   178.29946
   10     5 S   S    _SG_     6     1.81075   114.61023   -61.68681
   11    10 S   OS   _O1_     7     1.45401   104.65828   -85.42738
   12    11 S   HO   _H1_    12     0.96002   109.51012  -179.98022
   9   4   8   6   7   4   1   3   2   2   1   1
    3     5     6     7    10     2     4     8     9  
    4     3     5     6  
    5     6     7    10    11     4     8     9  
    8     9     5     6     7    10  
    6     7    10    11     8     9    12  
    7    10     8     9  
    0  
    9    10    11  
   10    11  
   11    12  
   12  
    0  
NBON
    1   3.2500   0.1700  -0.4550   1.9200   1.7000   0.168599800  -5.228863800
    2   0.0000   0.0000   0.2100   0.9960   0.8600   0.079817800  -1.129220000
    3   3.5000   0.0660   0.0350   1.9750   1.7500   0.000085900  -0.754493700
    4   2.5000   0.0300   0.0875   1.4250   1.2500   0.008394800   0.285390400
    5   3.5000   0.0660  -0.1675   1.9750   1.7500   0.000085900  -0.754493700
    6   3.7500   0.1050   0.3450   2.1120   1.8750  -0.026933700  -0.722204000
    7   2.9600   0.2100  -0.2225   1.6780   1.4800   0.010478200   0.635855300
    8   2.5000   0.0300   0.0875   1.4250   1.2500   0.008394800   0.285390400
    9   2.5000   0.0300   0.0875   1.4250   1.2500   0.008394800   0.285390400
   10   3.6000   0.3550   0.2075   2.0300   1.8000   0.036234600  -1.946073900
   11   2.9000   0.1400  -0.5250   1.5900   1.4000   0.065636400  -1.096808200
   12   0.0000   0.0000   0.3100   0.9960   0.8600   0.079817800  -1.129220000
BOND
    1     3   337.000  1.449
    1     2   434.000  1.010
    3     5   268.000  1.529
    3     6   317.000  1.522
    3     4   340.000  1.090
    5    10   222.000  1.810
    5     8   340.000  1.090
    5     9   340.000  1.090
    6     7   570.000  1.229
   10    11   700.000  1.440
   11    12   553.000  0.945
THET
    1     3     5    80.00000  109.70000
    1     3     6    63.00000  110.10000
    1     3     4    35.00000  109.50000
    3     5    10    50.00000  114.70000
    3     5     8    37.50000  110.70000
    3     5     9    37.50000  110.70000
    3     6     7    80.00000  120.40000
    5    10    11    74.00000  107.00000
    6     3     5    63.00000  111.10000
   10    11    12    60.00000  109.50000
    2     1     3    38.00000  118.40000
    4     3     5    37.50000  110.70000
    4     3     6    35.00000  109.50000
    8     5    10    35.00000  109.50000
    9     5    10    35.00000  109.50000
    9     5     8    33.00000  107.80000
PHI
    1     3     5    10   0.71400  1.0 1.0
    1     3     5    10   0.04300 -1.0 2.0
    1     3     5    10   0.01450  1.0 3.0
    1     3     5     8   0.23200  1.0 3.0
    1     3     5     9   0.23200  1.0 3.0
    1     3     6     7   0.00000  1.0 1.0
    3     5    10    11   0.46250  1.0 1.0
    3     5    10    11  -0.28800 -1.0 2.0
    3     5    10    11   0.33850  1.0 3.0
    5     3     6     7   0.00000  1.0 1.0
    5    10    11    12   3.62500 -1.0 2.0
    6     3     5    10  -2.17200  1.0 1.0
    6     3     5    10  -0.85700 -1.0 2.0
    6     3     5     8  -0.03800  1.0 3.0
    6     3     5     9  -0.03800  1.0 3.0
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     6   0.00000  1.0 1.0
    2     1     3     4   0.00000  1.0 1.0
    4     3     5    10   0.22600  1.0 3.0
    4     3     5     8   0.15000  1.0 3.0
    4     3     5     9   0.15000  1.0 3.0
    4     3     6     7   0.00000  1.0 1.0
    8     5    10    11   0.46250  1.0 1.0
    8     5    10    11  -0.28800 -1.0 2.0
    8     5    10    11   0.33850  1.0 3.0
    9     5    10    11   0.46250  1.0 1.0
    9     5    10    11  -0.28800 -1.0 2.0
    9     5    10    11   0.33850  1.0 3.0
IPHI
END
