* LIGAND DATABASE FILE (OPLS2001)
*
CYSZ     14    13     22     28      62
    1     0 M   N3   _N__     1    34.56009    41.37787   -75.53110
    2     1 S   H    _H1_    12     1.00999    13.33351  -175.84786
    3     1 S   H    _H2_    13     1.00984   110.53136   -88.22946
    4     1 S   H    _H3_    14     1.00943   119.83954   143.10131
    5     1 M   CT   _CA_     2     1.46377    97.10905    25.75505
    6     5 S   HC   _HA_     9     1.11252   107.81174   -57.46877
    7     5 M   C    _C__     3     1.53665   110.01518  -174.80288
    8     7 S   O2   _O__     4     1.22964   121.32367    -0.03956
    9     7 S   O2   _OXT     7     1.36447   115.34774   180.00000
   10     5 S   CT   _CB_     5     1.53868   110.32631    60.05436
   11    10 S   HC   _HB2    10     1.11328   108.56878   -59.43642
   12    10 S   HC   _HB3    11     1.11299   108.55890    59.39158
   13    10 S   SH   _SG_     6     1.81649   113.09356   179.97202
   14    13 S   HS   _HG_     8     1.33624    95.91069  -180.00000
  12   6   5   4   9   7   6   2   1   4   3   2   1   1
    5     7     8    10    13     9     6    11    12     2     3     4  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    7     8    10    13     9    14     6    11    12  
   11    12     7     8     9    10    13  
    8    10    13     9    11    12  
   10     9  
   10  
   13    14    11    12  
   12    13    14  
   13    14  
   14  
    0  
NBON
    1   3.2500   0.1700  -0.3520   2.1000   1.6250  -0.100907100   4.805719700
    2   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    3   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    4   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    5   3.5000   0.0660   0.0450   1.9750   1.7500   0.000085900  -0.754493700
    6   2.5000   0.0300   0.0740   1.4250   1.2500   0.008394800   0.285390400
    7   3.7500   0.1050   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
    8   2.9600   0.2100  -0.7090   1.6780   1.4800  -0.350477400  15.005156000
    9   2.9600   0.2100  -0.7090   1.6780   1.4800  -0.350477400  15.005156000
   10   3.5000   0.0660   0.0600   1.9750   1.7500   0.000085900  -0.754493700
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   13   3.6000   0.4250  -0.3350   2.0300   1.8000   0.036234600  -1.946073900
   14   0.5000   0.0300   0.1550   0.9960   0.8600   0.079817800  -1.129220000
BOND
    1     5   367.000  1.471
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    5     7   317.000  1.522
    5    10   268.000  1.529
    5     6   340.000  1.090
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    13   222.000  1.810
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    14   274.000  1.336
THET
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    1     5     6    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    13    50.00000  108.60000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    44.00000   96.00000
    9     7     8    80.00000  126.00000
    6     5     7    35.00000  109.50000
    6     5    10    37.50000  110.70000
   11    10    13    35.00000  109.50000
   12    10    13    35.00000  109.50000
   12    10    11    33.00000  107.80000
    2     1     5    35.00000  109.50000
    3     1     5    35.00000  109.50000
    3     1     2    35.00000  109.50000
    4     1     5    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    13   0.56750  1.0 1.0
    1     5    10    13  -0.07550 -1.0 2.0
    1     5    10    13   0.20000  1.0 3.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    5    10    13    14  -0.37950  1.0 1.0
    5    10    13    14  -0.15600 -1.0 2.0
    5    10    13    14   0.18750  1.0 3.0
    7     5    10    13   0.56750  1.0 1.0
    7     5    10    13  -0.07550 -1.0 2.0
    7     5    10    13   0.20000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    13   0.15000  1.0 3.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
   11    10    13    14   0.22550  1.0 3.0
   12    10    13    14   0.22550  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
END
