* LIGAND DATABASE FILE (OPLS2001)
*
CYXB     12    11     19     21      51
    1     0 M   N3   _N__     1     8.02261    90.41364   121.77196
    2     1 S   H    _H1_     2     1.00934    42.87911   -35.84684
    3     1 S   H    _H2_     3     1.01049   101.54922    70.33217
    4     1 S   H    _H3_     4     1.00934   145.16014   -82.24312
    5     1 M   CT1  _CA_     5     1.46311    73.28242   177.42800
    6     5 S   HC   _HA_     6     1.11316   107.86234   -39.24592
    7     5 M   C    _C__     7     1.53632   110.06864  -156.65519
    8     7 S   O    _O__     8     1.23008   121.28620     0.09891
    9     5 S   CT   _CB_     9     1.53957   110.26527    78.26762
   10     9 S   HC   _HB2    10     1.11343   108.58012   -59.48687
   11     9 S   HC   _HB3    11     1.11278   108.60184    59.37946
   12     9 S   S    _SG_    12     1.81627   113.08711   179.98022
  11   6   5   4   7   6   5   1   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12  
    3     4     5     6     7     9  
    4     5     6     7     9  
    5     6     7     9  
    6     7     8     9    10    11    12  
    7     8     9    10    11    12  
    8     9    10    11    12  
    9  
   10    11    12  
   11    12  
   12  
    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   0.0975   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   3.6000   0.3550  -0.2175   2.0300   1.8000   0.036234600  -1.946073900
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   265.000  1.496
    5     6   340.000  1.090
    5     7   317.000  1.522
    5     9   268.000  1.529
    7     8   570.000  1.229
    9    10   340.000  1.090
    9    11   340.000  1.090
    9    12   222.000  1.810
THET
    1     5     6    50.00000  110.02000
    1     5     7    80.00000  111.20000
    1     5     9    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    50.00000  109.24700
    5     1     3    50.00000  109.24700
    5     1     4    50.00000  109.24700
    5     7     8    80.00000  120.40000
    5     9    10    37.50000  110.70000
    5     9    11    37.50000  110.70000
    5     9    12    50.00000  114.70000
    7     5     6    35.00000  109.50000
    9     5     6    37.50000  110.70000
    9     5     7    63.00000  111.10000
   11     9    10    33.00000  107.80000
   12     9    10    35.00000  109.50000
   12     9    11    35.00000  109.50000
PHI
    1     5     7     8   0.00000  1.0 1.0
    1     5     9    10   0.23200  1.0 3.0
    1     5     9    11   0.23200  1.0 3.0
    1     5     9    12   0.56500  1.0 1.0
    1     5     9    12  -0.08550 -1.0 2.0
    1     5     9    12   0.19650  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5     9   0.17350  1.0 3.0
    3     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
    4     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
    6     5     7     8   0.00000  1.0 1.0
    6     5     9    10   0.15000  1.0 3.0
    6     5     9    11   0.15000  1.0 3.0
    6     5     9    12   0.22600  1.0 3.0
    7     5     9    10  -0.03800  1.0 3.0
    7     5     9    11  -0.03800  1.0 3.0
    7     5     9    12  -2.17200  1.0 1.0
    7     5     9    12  -0.85700 -1.0 2.0
    9     5     7     8   0.00000  1.0 1.0
IPHI
END
