* LIGAND DATABASE FILE (OPLS2001)
*
METB     19    18     32     36      86
    1     0 M   N3   _N__     1    27.79605   123.85330  -173.11504
    2     1 S   H    _H1_    17     1.01000   105.90463  -157.69024
    3     1 S   H    _H2_    18     1.01000   144.65101    21.69170
    4     1 S   H    _H3_    19     1.01000    57.41995    99.09192
    5     1 M   CT1  _CA_     2     1.45853    56.60415   -54.51789
    6     5 S   HC   _HA_     9     1.11300   107.41009  -160.25410
    7     5 M   C    _C__     3     1.53831   109.48954    83.41122
    8     7 S   O    _O__     4     1.23082   121.31508     0.01978
    9     5 S   CT   _CB_     5     1.54477   111.19622   -43.00044
   10     9 S   HC   _HB2    10     1.11300   107.29984   -58.73524
   11     9 S   HC   _HB3    11     1.11300   107.29981    58.74174
   12     9 S   CT   _CG_     6     1.53790   118.05681  -180.00000
   13    12 S   HC   _HG2    12     1.11300   107.18366   -58.69157
   14    12 S   HC   _HG3    13     1.11300   107.18368    58.66682
   15    12 S   S    _SD_     7     1.81124   118.50435   180.00000
   16    15 S   CT   _CE_     8     1.81056    99.04301  -180.00000
   17    16 S   HC   _HE1    14     1.11300   109.30000  -180.00000
   18    16 S   HC   _HE2    15     1.11300   109.63195   -59.80980
   19    16 S   HC   _HE3    16     1.11300   109.63200    59.80980
  11   6   5   4  10   6   5   1   7   5   4   7   3   2   4   3
   2   1   1
    5     7     8     9    12     6    10    11     2     3     4  
    3     4     5     6     7     9  
    4     5     6     7     9  
    5     6     7     9  
    7     8     9    12    15     6    10    11    13    14  
   10    11     7     8     9    12  
    8     9    12    10    11  
    9  
   12    15    16    10    11    13    14  
   11    13    14    12    15  
   13    14    12    15  
   15    16    13    14    17    18    19  
   14    15    16  
   15    16  
   16    17    18    19  
   17    18    19  
   18    19  
   19  
    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  -0.1200   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   3.5000   0.0660   0.0475   1.9750   1.7500   0.000085900  -0.754493700
   13   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   14   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   15   3.6000   0.3550  -0.3350   2.0300   1.8000   0.036234600  -1.946073900
   16   3.5000   0.0660  -0.0125   1.9750   1.7500   0.000085900  -0.754493700
   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
   19   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
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     9   268.000  1.529
    5     6   340.000  1.090
    7     8   570.000  1.229
    9    12   268.000  1.529
    9    10   340.000  1.090
    9    11   340.000  1.090
   12    15   222.000  1.810
   12    13   340.000  1.090
   12    14   340.000  1.090
   15    16   222.000  1.810
   16    17   340.000  1.090
   16    18   340.000  1.090
   16    19   340.000  1.090
THET
    1     5     7    80.00000  111.20000
    1     5     9    80.00000  111.20000
    1     5     6    35.00000  109.50000
    5     7     8    80.00000  120.40000
    5     9    12    58.35000  112.70000
    5     9    10    37.50000  110.70000
    5     9    11    37.50000  110.70000
    9     5     7    63.00000  111.10000
    9    12    15    50.00000  114.70000
    9    12    13    37.50000  110.70000
    9    12    14    37.50000  110.70000
   12    15    16    62.00000   98.90000
   15    16    17    35.00000  109.50000
   15    16    18    35.00000  109.50000
   15    16    19    35.00000  109.50000
    6     5     7    35.00000  109.50000
    6     5     9    37.50000  110.70000
   10     9    12    37.50000  110.70000
   11     9    12    37.50000  110.70000
   11     9    10    33.00000  107.80000
   13    12    15    35.00000  109.50000
   14    12    15    35.00000  109.50000
   14    12    13    33.00000  107.80000
   18    16    17    33.00000  107.80000
   19    16    17    33.00000  107.80000
   19    16    18    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   0.00000  1.0 1.0
    1     5     9    12   0.74650  1.0 1.0
    1     5     9    12   0.09950 -1.0 2.0
    1     5     9    12  -0.04900  1.0 3.0
    1     5     9    10   0.23200  1.0 3.0
    1     5     9    11   0.23200  1.0 3.0
    5     9    12    15   1.30950  1.0 1.0
    5     9    12    15  -0.31000 -1.0 2.0
    5     9    12    15   0.12900  1.0 3.0
    5     9    12    13   0.15000  1.0 3.0
    5     9    12    14   0.15000  1.0 3.0
    7     5     9    12   0.19200  1.0 1.0
    7     5     9    12  -0.38100 -1.0 2.0
    7     5     9    10  -0.03800  1.0 3.0
    7     5     9    11  -0.03800  1.0 3.0
    9     5     7     8   0.00000  1.0 1.0
    9    12    15    16   0.46250  1.0 1.0
    9    12    15    16  -0.28800 -1.0 2.0
    9    12    15    16   0.33850  1.0 3.0
   12    15    16    17   0.32350  1.0 3.0
   12    15    16    18   0.32350  1.0 3.0
   12    15    16    19   0.32350  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     9    12   0.15000  1.0 3.0
    6     5     9    10   0.15000  1.0 3.0
    6     5     9    11   0.15000  1.0 3.0
   10     9    12    15   0.22600  1.0 3.0
   10     9    12    13   0.15000  1.0 3.0
   10     9    12    14   0.15000  1.0 3.0
   11     9    12    15   0.22600  1.0 3.0
   11     9    12    13   0.15000  1.0 3.0
   11     9    12    14   0.15000  1.0 3.0
   13    12    15    16   0.32350  1.0 3.0
   14    12    15    16   0.32350  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5     9   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     9   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     9   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
IPHI
END
