* LIGAND DATABASE FILE (OPLS2001)
*
CYSE     12    11     17     22      49
    1     0 M   N    _N__     2     1.38000   115.33322   180.00000
    2     1 S   H    _H__     1     1.00987   118.67889    -0.02798
    3     1 M   CT1  _CA_     3     1.46292   122.75308  -180.00000
    4     3 S   HC   _HA_    10     1.11300   107.81903   -62.63845
    5     3 M   CO3  _C__     4     1.53690   110.06476   180.00000
    6     5 S   O2   _O__     5     1.22961   121.28117     0.02798
    7     5 S   O2   _OXT     9     1.34037   115.33324  -180.00000
    8     3 S   CT   _CB_     6     1.53919   110.30482    54.85586
    9     8 S   HC   _HB2    11     1.11300   108.57429   -59.43792
   10     8 S   HC   _HB3    12     1.11300   108.57430    59.41683
   11     8 S   SH   _SG_     7     1.81676   113.09671   179.98022
   12    11 S   HS   _HG_     8     1.33543    95.91048  -179.98022
  10   4   9   7   6   2   1   4   3   2   1   1
    3     5     6     8    11     7     4     9    10     2  
    3     5     8     4  
    5     6     8    11    12     7     4     9    10  
    9    10     5     6     7     8    11  
    6     8    11     7     9    10  
    8     7  
    8  
   11    12     9    10  
   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   0.0400   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   0.0600   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   3.6000   0.4250  -0.3350   2.0300   1.8000   0.036234600  -1.946073900
   12   0.5000   0.0300   0.1550   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   222.000  1.810
    8     9   340.000  1.090
    8    10   340.000  1.090
   11    12   274.000  1.336
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    50.00000  108.60000
    3     8     9    37.50000  110.70000
    3     8    10    37.50000  110.70000
    8     3     5    63.00000  111.10000
    8    11    12    44.00000   96.00000
    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   0.71400  1.0 1.0
    1     3     8    11   0.04300 -1.0 2.0
    1     3     8    11   0.01450  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  -0.37950  1.0 1.0
    3     8    11    12  -0.14100 -1.0 2.0
    3     8    11    12   0.30150  1.0 3.0
    5     3     8    11  -2.17200  1.0 1.0
    5     3     8    11  -0.85700 -1.0 2.0
    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
    4     3     5     6   0.00000  1.0 1.0
    4     3     5     7   0.00000  1.0 1.0
    4     3     8    11   0.22600  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   0.22550  1.0 3.0
   10     8    11    12   0.22550  1.0 3.0
IPHI
    7     3     5     6  10.50000 -1.0 2.0
END
