* LIGAND DATABASE FILE (OPLS2005)
*
TPOE     18    17     29     34      79
    1     0 M   N    _N__     1    20.41435    54.38785    82.91626
    2     1 S   H    _H__    18     1.01000    56.50142   179.35005
    3     1 M   CT1  _CA_     2     1.45306   170.72579    79.73156
    4     3 S   HC   _HA_     7     1.11300   108.08435    29.79750
    5     3 M   CO3  _C__     3     1.53295   107.44425   -86.61954
    6     5 S   O2Z  _O__     4     1.23358   119.77906     0.02798
    7     3 S   CT   _CB_     5     1.54521   111.47331   148.44113
    8     7 S   HC   _HB_     8     1.11300   108.50881  -120.50979
    9     5 S   O2Z  _OXT    17     1.36400   120.22095  -179.97202
   10     7 S   CT   _CG2     6     1.53357   113.40279     0.13175
   11    10 S   HC   HG21     9     1.11300   109.99992  -179.97202
   12    10 S   HC   HG22    10     1.11300   109.45571   -59.70248
   13    10 S   HC   HG23    11     1.11300   109.45576    59.70251
   14     7 S   OS   _OG1    16     1.41000   109.02482   121.48574
   15    14 M   P3   _P__    12     1.67176   101.85871  -179.97202
   16    15 S   O2Z  _O2P    13     1.67176   108.80666  -154.92882
   17    15 S   O2Z  _O3P    14     1.67176   108.80735   -36.52121
   18    15 S   O2Z  _O1P    15     1.66386   110.12768    84.27528
  10   4  12   7   6   2  11   6   1   5   3   2   1   4   3   2
   1   1
    3     5     6     7    10     4     8    14     9     2  
    3     4     5     7  
    5     6     7    10     4     8    11    12    13    15    14     9  
    8    14     9     5     6     7    10  
    6     7    10     8    14     9  
    7     9  
   10     8    11    12    13    15    16    17    18    14     9  
   11    12    13    15    14    10  
    0  
   11    12    13    15    14  
   12    13    14  
   13    14  
   14  
   15    16    17    18  
   16    17    18  
   17    18  
   18  
    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   0.040000   1.9750   1.7500   0.005000000  -0.741685710
    4   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    5   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
    6   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
    7   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
    8   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
    9   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   13   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   14   2.8500   0.1400  -0.760000   1.7660   1.5600   0.020110767  -0.896042159
   15   3.7400   0.2000   1.919900   2.1070   1.8700   0.005000000   0.000000000
   16   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
   17   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
   18   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
BOND
    1     3   337.000  1.449
    1     2   434.000  1.010
    3     5   317.000  1.522
    3     7   268.000  1.529
    3     4   340.000  1.090
    5     6   656.000  1.250
    5     9   656.000  1.250
    7    10   268.000  1.529
    7     8   340.000  1.090
    7    14   320.000  1.410
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   340.000  1.090
   15    16   525.000  1.516
   15    17   525.000  1.516
   15    18   525.000  1.516
   15    14   230.000  1.630
THET
    1     3     5    63.00000  110.10000
    1     3     7    80.00000  109.70000
    1     3     4    35.00000  109.50000
    3     5     6    70.00000  117.00000
    3     5     9    70.00000  117.00000
    3     7    10    58.35000  112.70000
    3     7     8    37.50000  110.70000
    3     7    14    50.00000  109.50000
    7     3     5    63.00000  111.10000
    7    10    11    37.50000  110.70000
    7    10    12    37.50000  110.70000
    7    10    13    37.50000  110.70000
    7    14    15    80.00000  112.68000
    4     3     5    35.00000  109.50000
    4     3     7    37.50000  110.70000
    8     7    10    37.50000  110.70000
   12    10    11    33.00000  107.80000
   13    10    11    33.00000  107.80000
   13    10    12    33.00000  107.80000
   17    15    16   140.00000  114.00000
   18    15    16   140.00000  114.00000
   18    15    17   140.00000  114.00000
   14     7    10    50.00000  109.50000
   14     7     8    35.00000  109.50000
   14    15    16   100.00000  107.00000
   14    15    17   100.00000  107.00000
   14    15    18   100.00000  107.00000
    9     5     6    80.00000  126.00000
    2     1     3    38.00000  118.40000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     5     9   0.00000  1.0 1.0
    1     3     7    10   0.42250  1.0 1.0
    1     3     7    10  -0.48100 -1.0 2.0
    1     3     7    10   0.35650  1.0 3.0
    1     3     7     8   0.23200  1.0 3.0
    1     3     7    14   1.12100  1.0 1.0
    1     3     7    14  -0.16500 -1.0 2.0
    3     7    10    11   0.15000  1.0 3.0
    3     7    10    12   0.15000  1.0 3.0
    3     7    10    13   0.15000  1.0 3.0
    3     7    14    15  -2.65550  1.0 1.0
    3     7    14    15  -0.22350 -1.0 2.0
    3     7    14    15   0.24150  1.0 3.0
    5     3     7    10  -0.84850  1.0 1.0
    5     3     7    10  -0.22800 -1.0 2.0
    5     3     7    10   0.29250  1.0 3.0
    5     3     7     8  -0.03800  1.0 3.0
    5     3     7    14  -3.35100  1.0 1.0
    5     3     7    14  -0.37050 -1.0 2.0
    5     3     7    14   0.22400  1.0 3.0
    7     3     5     6   0.00000  1.0 1.0
    7     3     5     9   0.00000  1.0 1.0
   10     7    14    15  -2.65550  1.0 1.0
   10     7    14    15  -0.22350 -1.0 2.0
   10     7    14    15   0.24150  1.0 3.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     5     9   0.00000  1.0 1.0
    4     3     7    10   0.15000  1.0 3.0
    4     3     7     8   0.15000  1.0 3.0
    4     3     7    14   0.23400  1.0 3.0
    8     7    10    11   0.15000  1.0 3.0
    8     7    10    12   0.15000  1.0 3.0
    8     7    10    13   0.15000  1.0 3.0
    8     7    14    15   0.03000  1.0 3.0
   16    15    14     7   0.00000  1.0 1.0
   17    15    14     7   0.00000  1.0 1.0
   18    15    14     7   0.00000  1.0 1.0
   14     7    10    11   0.23400  1.0 3.0
   14     7    10    12   0.23400  1.0 3.0
   14     7    10    13   0.23400  1.0 3.0
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     7   0.00000  1.0 1.0
    2     1     3     4   0.00000  1.0 1.0
IPHI
    9     3     5     6  10.50000 -1.0 2.0
END
