* LIGAND DATABASE FILE (OPLS2005)
*
CSS      12    11     16     19      46
    1     0 M   N    _N__     1     1.33433   118.14467   156.71667
    2     1 S   H    _H__     8     1.01000   119.99999    -3.24684
    3     1 M   CT1  _CA_     2     1.48342   121.17757   176.75313
    4     3 S   HC   _HA_     9     1.09000   109.50000   -51.93784
    5     3 S   CT   _CB_     3     1.54157   111.28391    77.37179
    6     3 M   C    _C__     6     1.48721   110.30993  -153.31856
    7     6 S   O    _O__     7     1.26220   121.48220    39.17627
    8     5 S   HC   _HB2    10     1.09000   109.49998  -179.27422
    9     5 S   HC   _HB3    11     1.09000   109.50001   -59.27420
   10     5 S   S    _SG_     4     1.82678   113.81179    60.72581
   11    10 S   SH   _SD_     5     2.10964   104.35635   112.07978
   12    11 S   HS   _HD_    12     1.33600   109.50000   179.98547
   9   4   8   6   7   4   1   3   2   2   1   1
    3     5    10     6     7     2     4     8     9  
    4     3     5     6  
    5    10    11     6     7     4     8     9  
    8     9     5     6     7    10  
   10    11     6     7     8     9    12  
    7     8     9    10  
    0  
    9    10    11  
   10    11  
   11    12  
   12  
    0  
NBON
    1   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
    2   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
    3   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
    4   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    5   3.5000   0.0660   0.097500   1.9750   1.7500   0.005000000  -0.741685710
    6   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
    7   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
    8   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
    9   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   10   3.6000   0.3550  -0.217500   2.0300   1.8000   0.025682759  -1.666211680
   11   3.6000   0.3550  -0.171600   2.0300   1.8000   0.025682759  -1.666211680
   12   2.5000   0.0300   0.171600   0.9960   0.8600   0.030040813  -0.651083722
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
   10    11   160.000  2.095
   11    12   274.000  1.336
    6     7   570.000  1.229
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    75.00000  108.68000
    3     5     8    37.50000  110.70000
    3     5     9    37.50000  110.70000
    3     6     7    80.00000  120.40000
    5    10    11    90.00000  102.86000
   10    11    12    55.00000   99.27000
    6     3     5    63.00000  111.10000
    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   0.35850  1.0 1.0
    3     5    10    11  -0.44100 -1.0 2.0
    3     5    10    11   0.81850  1.0 3.0
    5     3     6     7   0.00000  1.0 1.0
    5    10    11    12  -0.03100  1.0 1.0
    5    10    11    12  -3.21700 -1.0 2.0
    5    10    11    12   0.40350  1.0 3.0
    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   0.15000  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   0.24000  1.0 3.0
    9     5    10    11   0.24000  1.0 3.0
IPHI
END
