* LIGAND DATABASE FILE (OPLS2005)
*
MVA      19    18     32     36      86
    1     0 M   N    _N__     1     1.32128   115.09374   180.00000
    2     1 S   CT   _CN_     2     1.53864   130.65425     0.00000
    3     2 S   HC   1HN_     9     1.07584   110.79008   158.00190
    4     2 S   HC   2HN_    10     1.07471   110.31266   -79.69411
    5     2 S   HC   3HN_    11     1.07756   116.02685    38.16923
    6     1 M   CT1  _CA_     3     1.51805   117.02137   180.00000
    7     6 S   HC   _HA_    12     1.08377   114.21767   -53.33937
    8     6 S   CTF  _CB_     4     1.56508   109.84043    53.33937
    9     6 M   C    _C__     7     1.54930   109.37554   180.00000
   10     9 S   O    _O__     8     1.21435   116.73869     0.00000
   11     8 S   HC   _HB_    13     1.07924   113.20587    65.89145
   12     8 S   CT   _CG1     5     1.54477   109.50375  -173.07111
   13    12 S   HC   1HG1    14     1.08009   109.18468   178.68210
   14    12 S   HC   2HG1    15     1.07674   112.91613   -60.88105
   15    12 S   HC   3HG1    16     1.08094   109.65938    59.99747
   16     8 S   CT   _CG2     6     1.54130   108.42147   -58.41775
   17    16 S   HC   1HG2    17     1.08045   109.52883   -61.57767
   18    16 S   HC   2HG2    18     1.07782   112.25641    58.40187
   19    16 S   HC   3HG2    19     1.08058   109.60291   179.39316
  12   7   3   2   1  13   6  11   4   1   8   7   3   2   1   3
   2   1   1
    2     6     8    12    16     9    10     3     4     5     7    11  
    6     8     9     3     4     5     7  
    4     5     6  
    5     6  
    6  
    8    12    16     9    10     7    11    13    14    15    17    18    19  
   11     8     9    10    12    16  
   12    16     9    10    11    13    14    15    17    18    19  
   10    11    12    16  
    0  
   13    14    15    17    18    19    12    16  
   16    13    14    15    17    18    19  
   14    15    16  
   15    16  
   16  
   17    18    19  
   18    19  
   19  
    0  
NBON
    1   3.2500   0.1700  -0.1400   1.8100   1.6000   0.054801302  -1.445846770
    2   3.5000   0.0660  -0.1100   1.9750   1.7500   0.005000000  -0.741685710
    3   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    4   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    5   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    6   3.5000   0.0660   0.0100   1.9750   1.7500   0.005000000  -0.741685710
    7   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    8   3.5000   0.0660  -0.0600   1.9750   1.7500   0.005000000  -0.741685710
    9   3.7500   0.1050   0.5000   1.9250   1.7000   0.001000000  -0.126889456
   10   2.9600   0.2100  -0.5000   1.5250   1.4250   0.001000000  -1.480495490
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   12   3.5000   0.0660  -0.1800   1.9750   1.7500   0.005000000  -0.741685710
   13   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   14   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   15   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   16   3.5000   0.0660  -0.1800   1.9750   1.7500   0.005000000  -0.741685710
   17   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   18   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   19   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   337.000  1.449
    1     6   337.000  1.449
    2     3   340.000  1.090
    2     4   340.000  1.090
    2     5   340.000  1.090
    6     8   268.000  1.529
    6     9   317.000  1.522
    6     7   340.000  1.090
    8    12   268.000  1.529
    8    16   268.000  1.529
    8    11   340.000  1.090
   12    13   340.000  1.090
   12    14   340.000  1.090
   12    15   340.000  1.090
   16    17   340.000  1.090
   16    18   340.000  1.090
   16    19   340.000  1.090
    9    10   570.000  1.229
THET
    1     2     3    35.00000  109.50000
    1     2     4    35.00000  109.50000
    1     2     5    35.00000  109.50000
    1     6     8    80.00000  109.70000
    1     6     9    63.00000  110.10000
    1     6     7    35.00000  109.50000
    6     1     2    70.00000  118.74000
    6     8    12    58.35000  112.70000
    6     8    16    58.35000  112.70000
    6     8    11    37.50000  110.70000
    6     9    10    80.00000  120.40000
    8    12    13    37.50000  110.70000
    8    12    14    37.50000  110.70000
    8    12    15    37.50000  110.70000
    8    16    17    37.50000  110.70000
    8    16    18    37.50000  110.70000
    8    16    19    37.50000  110.70000
   16     8    12    58.35000  112.70000
    9     6     8    63.00000  111.10000
    4     2     3    33.00000  107.80000
    5     2     3    33.00000  107.80000
    5     2     4    33.00000  107.80000
    7     6     8    37.50000  110.70000
    7     6     9    35.00000  109.50000
   11     8    12    37.50000  110.70000
   11     8    16    37.50000  110.70000
   14    12    13    33.00000  107.80000
   15    12    13    33.00000  107.80000
   15    12    14    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
PHI
    1     6     8    12   0.26400  1.0 1.0
    1     6     8    12   0.16150 -1.0 2.0
    1     6     8    12   0.25850  1.0 3.0
    1     6     8    16   0.26400  1.0 1.0
    1     6     8    16   0.16150 -1.0 2.0
    1     6     8    16   0.25850  1.0 3.0
    1     6     8    11   0.23200  1.0 3.0
    1     6     9    10   0.00000  1.0 1.0
    2     1     6     8  -0.05900 -1.0 2.0
    2     1     6     9   0.17850 -1.0 2.0
    2     1     6     7   0.00000  1.0 1.0
    6     1     2     3   0.00000  1.0 1.0
    6     1     2     4   0.00000  1.0 1.0
    6     1     2     5   0.00000  1.0 1.0
    6     8    12    13   0.15000  1.0 3.0
    6     8    12    14   0.15000  1.0 3.0
    6     8    12    15   0.15000  1.0 3.0
    6     8    16    17   0.15000  1.0 3.0
    6     8    16    18   0.15000  1.0 3.0
    6     8    16    19   0.15000  1.0 3.0
    8     6     9    10   0.00000  1.0 1.0
   12     8    16    17   0.15000  1.0 3.0
   12     8    16    18   0.15000  1.0 3.0
   12     8    16    19   0.15000  1.0 3.0
   16     8    12    13   0.15000  1.0 3.0
   16     8    12    14   0.15000  1.0 3.0
   16     8    12    15   0.15000  1.0 3.0
    9     6     8    12  -0.45800  1.0 1.0
    9     6     8    12   0.20550 -1.0 2.0
    9     6     8    16  -0.45800  1.0 1.0
    9     6     8    16   0.20550 -1.0 2.0
    9     6     8    11  -0.03800  1.0 3.0
    7     6     8    12   0.15000  1.0 3.0
    7     6     8    16   0.15000  1.0 3.0
    7     6     8    11   0.15000  1.0 3.0
    7     6     9    10   0.00000  1.0 1.0
   11     8    12    13   0.15000  1.0 3.0
   11     8    12    14   0.15000  1.0 3.0
   11     8    12    15   0.15000  1.0 3.0
   11     8    16    17   0.15000  1.0 3.0
   11     8    16    18   0.15000  1.0 3.0
   11     8    16    19   0.15000  1.0 3.0
IPHI
END
