* LIGAND DATABASE FILE (OPLS2005)
*
MSEE     18    17     29     34      79
    1     0 M   N    _N__     1     1.32918   115.93458   -50.95475
    2     1 S   H    _H__     9     1.01000   119.99994     0.55602
    3     1 M   CT1  _CA_     2     1.45823   122.32620  -179.44398
    4     3 S   HC   _HA_    10     1.09000   109.50004    61.12624
    5     3 M   CO3  _C__     3     1.52003   113.03366   -60.73355
    6     5 S   O2Z  _O__     4     1.23324   120.66959   145.16480
    7     5 S   O2Z  _OXT    11     1.36400   119.33043   -34.83519
    8     3 S   CT   _CB_     5     1.52476   109.89225   177.40663
    9     8 S   HC   _HB2    12     1.09000   109.50002    53.95522
   10     8 S   HC   _HB3    13     1.09000   109.49989   173.95525
   11     8 S   CT   _CG_     6     1.50939   114.18268   -66.04485
   12    11 S   HC   _HG2    14     1.09000   109.49996   -72.97431
   13    11 S   HC   _HG3    15     1.09000   109.49993    47.02570
   14    11 S   Se   SE__     7     1.91213   109.77793   167.02568
   15    14 S   CT   _CE_     8     1.93236    98.70372    66.62339
   16    15 S   HC   _HE1    16     1.09000   109.50010  -180.00000
   17    15 S   HC   _HE2    17     1.09000   109.50004   -59.99996
   18    15 S   HC   _HE3    18     1.09000   109.49992    60.00000
  10   4  11   7   6   2   1   7   5   4   7   3   2   4   3   2
   1   1
    3     5     6     8    11     2     4     7     9    10  
    4     3     5     8  
    5     6     8    11    14     4     7     9    10    12    13  
    7     9    10     5     6     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   1.8100   1.6000   0.054801302  -1.445846770
    2   0.5000   0.0300   0.3000   1.5900   1.4000   0.030040813  -0.651083722
    3   3.5000   0.0660   0.0400   1.9750   1.7500   0.005000000  -0.741685710
    4   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    5   3.7500   0.1050   0.7000   2.1120   1.8750   0.001000000  -0.126889456
    6   2.9600   0.2100  -0.8000   1.7000   1.5000   0.001000000  -0.126889456
    7   2.9600   0.2100  -0.8000   1.7000   1.5000   0.001000000  -0.126889456
    8   3.5000   0.0660  -0.1200   1.9750   1.7500   0.005000000  -0.741685710
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   11   3.5000   0.0660  -0.0182   1.9750   1.7500   0.005000000  -0.741685710
   12   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   13   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   14   3.6500   0.5600  -0.2036   2.0575   1.8250   0.005000000   0.000000000
   15   3.5000   0.0660  -0.0782   1.9750   1.7500   0.005000000  -0.741685710
   16   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   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
BOND
    1     3   337.000  1.449
    1     2   434.000  1.010
    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  1.968
   11    12   340.000  1.090
   11    13   340.000  1.090
   14    15   222.000  1.968
   15    16   340.000  1.090
   15    17   340.000  1.090
   15    18   340.000  1.090
THET
    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    65.00000  111.00000
    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
    2     1     3    38.00000  118.40000
    4     3     5    35.00000  109.50000
    4     3     8    37.50000  110.70000
    7     5     6    80.00000  126.00000
    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
    1     3     5     6   0.00000  1.0 1.0
    1     3     5     7   0.00000  1.0 1.0
    1     3     8    11   0.42250  1.0 1.0
    1     3     8    11  -0.48100 -1.0 2.0
    1     3     8    11   0.35650  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   0.56750  1.0 1.0
    3     8    11    14  -0.07550 -1.0 2.0
    3     8    11    14   0.20000  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  -0.84850  1.0 1.0
    5     3     8    11  -0.22800 -1.0 2.0
    5     3     8    11   0.29250  1.0 3.0
    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   0.00000  1.0 1.0
   11    14    15    16   0.00000  1.0 1.0
   11    14    15    17   0.00000  1.0 1.0
   11    14    15    18   0.00000  1.0 1.0
    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
    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   0.15000  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   0.15000  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   0.00000  1.0 1.0
   13    11    14    15   0.00000  1.0 1.0
IPHI
    7     3     5     6  10.50000 -1.0 2.0
END
