* LIGAND DATABASE FILE (OPLS2001)
*
METE     18    17     29     34      79
    1     0 M   N    _N__     2     1.38000   115.31760  -179.98022
    2     1 S   H    _H__     1     1.00783   118.05698    -0.01978
    3     1 M   CT1  _CA_     3     1.45854   122.47982  -179.98022
    4     3 S   HC   _HA_    11     1.11300   107.41003   -63.66541
    5     3 M   CO3  _C__     4     1.53831   109.48946  -179.98022
    6     5 S   O2   _O__     5     1.23082   121.31512     0.01978
    7     5 S   O2   _OXT    10     1.34017   115.31751  -179.98022
    8     3 S   CT   _CB_     6     1.54477   111.19622    53.58827
    9     8 S   HC   _HB2    12     1.11300   107.29995   -58.73523
   10     8 S   HC   _HB3    13     1.11300   107.29987    58.74182
   11     8 S   CT   _CG_     7     1.53790   118.05680  -180.00000
   12    11 S   HC   _HG2    14     1.11300   107.18361   -58.69144
   13    11 S   HC   _HG3    15     1.11300   107.18362    58.66678
   14    11 S   S    _SD_     8     1.81124   118.50439   180.00000
   15    14 S   CT   _CE_     9     1.81056    99.04304  -180.00000
   16    15 S   HC   _HE1    16     1.11300   109.30000   179.98022
   17    15 S   HC   _HE2    17     1.11300   109.63202   -59.80986
   18    15 S   HC   _HE3    18     1.11300   109.63198    59.80979
  10   4  11   7   6   2   1   7   5   4   7   3   2   4   3   2
   1   1
    3     5     6     8    11     7     4     9    10     2  
    3     5     8     4  
    5     6     8    11    14     7     4     9    10    12    13  
    9    10     5     6     7     8    11  
    6     8    11     7     9    10  
    8     7  
    8  
   11    14    15     9    10    12    13  
   10    12    13    11    14  
   12    13    11    14  
   14    15    12    13    16    17    18  
   13    14    15  
   14    15  
   15    16    17    18  
   16    17    18  
   17    18  
   18  
    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  -0.1200   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   3.5000   0.0660   0.0475   1.9750   1.7500   0.000085900  -0.754493700
   12   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   13   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   14   3.6000   0.3550  -0.3350   2.0300   1.8000   0.036234600  -1.946073900
   15   3.5000   0.0660  -0.0125   1.9750   1.7500   0.000085900  -0.754493700
   16   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   17   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   18   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
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   268.000  1.529
    8     9   340.000  1.090
    8    10   340.000  1.090
   11    14   222.000  1.810
   11    12   340.000  1.090
   11    13   340.000  1.090
   14    15   222.000  1.810
   15    16   340.000  1.090
   15    17   340.000  1.090
   15    18   340.000  1.090
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    58.35000  112.70000
    3     8     9    37.50000  110.70000
    3     8    10    37.50000  110.70000
    8     3     5    63.00000  111.10000
    8    11    14    50.00000  114.70000
    8    11    12    37.50000  110.70000
    8    11    13    37.50000  110.70000
   11    14    15    62.00000   98.90000
   14    15    16    35.00000  109.50000
   14    15    17    35.00000  109.50000
   14    15    18    35.00000  109.50000
    7     5     6    80.00000  126.00000
    4     3     5    35.00000  109.50000
    4     3     8    37.50000  110.70000
    9     8    11    37.50000  110.70000
   10     8    11    37.50000  110.70000
   10     8     9    33.00000  107.80000
   12    11    14    35.00000  109.50000
   13    11    14    35.00000  109.50000
   13    11    12    33.00000  107.80000
   17    15    16    33.00000  107.80000
   18    15    16    33.00000  107.80000
   18    15    17    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   0.74650  1.0 1.0
    1     3     8    11   0.09950 -1.0 2.0
    1     3     8    11  -0.04900  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    14   1.30950  1.0 1.0
    3     8    11    14  -0.31000 -1.0 2.0
    3     8    11    14   0.12900  1.0 3.0
    3     8    11    12   0.15000  1.0 3.0
    3     8    11    13   0.15000  1.0 3.0
    5     3     8    11   0.19200  1.0 1.0
    5     3     8    11  -0.38100 -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
    8    11    14    15   0.46250  1.0 1.0
    8    11    14    15  -0.28800 -1.0 2.0
    8    11    14    15   0.33850  1.0 3.0
   11    14    15    16   0.32350  1.0 3.0
   11    14    15    17   0.32350  1.0 3.0
   11    14    15    18   0.32350  1.0 3.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     5     7   0.00000  1.0 1.0
    4     3     8    11   0.15000  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    14   0.22600  1.0 3.0
    9     8    11    12   0.15000  1.0 3.0
    9     8    11    13   0.15000  1.0 3.0
   10     8    11    14   0.22600  1.0 3.0
   10     8    11    12   0.15000  1.0 3.0
   10     8    11    13   0.15000  1.0 3.0
   12    11    14    15   0.32350  1.0 3.0
   13    11    14    15   0.32350  1.0 3.0
IPHI
    7     3     5     6  10.50000 -1.0 2.0
END
