* LIGAND DATABASE FILE (OPLS2005)
*
SEPE     14    13     20     20      51
    1     0 M   N    _N__     1    11.91530    72.69770    91.19468
    2     1 S   H    _H__    14     1.01000   144.85278  -147.80321
    3     1 M   CM   _CA_     2     1.45197    92.60713    11.28226
    4     3 M   CMA  _C__     3     1.53725   110.51896  -166.27308
    5     4 S   OM   _O__     4     1.22926   121.07030    -0.02798
    6     3 S   CT   _CB_     5     1.53393   106.56373    70.37483
    7     6 S   HC   _HB2     6     1.11300   109.38290   -59.93170
    8     6 S   HC   _HB3     7     1.11300   109.38293    59.87348
    9     4 S   OM   _OXT    13     1.36400   118.92969   179.99552
   10     6 S   OS   _OG_    12     1.41000   109.89488   179.97135
   11    10 M   P3   _P__     8     1.67176   101.85874   179.97202
   12    11 S   O2Z  _O2P     9     1.67176   108.80673  -154.92880
   13    11 S   O2Z  _O3P    10     1.67176   108.80736   -36.52112
   14    11 S   O2Z  _O1P    11     1.66386   110.12761    84.27535
   9   3   8   6   2   8   3   2   1   4   3   2   1   1
    3     4     5     6     7     8    10     9     2  
    3     4     6  
    4     5     6     7     8    11    10     9  
    5     6     7     8    10     9  
    6     9  
    7     8    11    12    13    14    10     9  
    8    11    10  
   11    10  
    0  
   11    12    13    14  
   12    13    14  
   13    14  
   14  
    0  
NBON
    1   3.2500   0.1700  -0.351300   1.8100   1.6000   0.054801302  -1.445846770
    2   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
    3   3.5500   0.0760  -0.549900   2.0020   1.7750   0.023028004  -0.852763146
    4   3.5500   0.0760   0.149000   2.0020   1.7750   0.023028004  -0.852763146
    5   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
    6   3.5000   0.0660   0.080000   1.9750   1.7500   0.005000000  -0.741685710
    7   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
    8   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
    9   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   10   2.8500   0.1400  -0.760000   1.5900   1.4000   0.020110767  -0.896042159
   11   3.7400   0.2000   1.919900   2.1070   1.8700   0.005000000   0.000000000
   12   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
   13   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
   14   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
BOND
    1     3   400.000  1.384
    1     2   434.000  1.010
    3     4   465.000  1.376
    3     6   317.000  1.510
    4     5   745.000  1.250
    4     9   745.000  1.250
    6     7   340.000  1.090
    6     8   340.000  1.090
    6    10   320.000  1.410
   11    12   525.000  1.516
   11    13   525.000  1.516
   11    14   525.000  1.516
   11    10   230.000  1.630
THET
    1     3     4    75.00000  120.83300
    1     3     6    70.00000  113.82800
    3     4     5    65.00000  137.10300
    3     4     9    65.00000  137.10300
    3     6     7    35.00000  109.50000
    3     6     8    35.00000  109.50000
    3     6    10    85.00000  110.90400
    6     3     4    70.00000  124.00000
    6    10    11    80.00000  112.68000
    8     6     7    33.00000  107.80000
   13    11    12   140.00000  114.00000
   14    11    12   140.00000  114.00000
   14    11    13   140.00000  114.00000
   10     6     7    35.00000  109.50000
   10     6     8    35.00000  109.50000
   10    11    12   100.00000  107.00000
   10    11    13   100.00000  107.00000
   10    11    14   100.00000  107.00000
    9     4     5    65.00000  121.00000
    2     1     3    45.00000  117.55000
PHI
    1     3     4     5   7.00000 -1.0 2.0
    1     3     4     9   7.00000 -1.0 2.0
    1     3     6     7  -0.18050  1.0 3.0
    1     3     6     8  -0.18050  1.0 3.0
    1     3     6    10   0.09700  1.0 1.0
    1     3     6    10   0.15600 -1.0 2.0
    1     3     6    10  -0.50800  1.0 3.0
    3     6    10    11   0.37500  1.0 3.0
    4     3     6     7   0.00000  1.0 1.0
    4     3     6     8   0.00000  1.0 1.0
    4     3     6    10   0.39000  1.0 1.0
    4     3     6    10  -0.05800 -1.0 2.0
    4     3     6    10  -0.55150  1.0 3.0
    6     3     4     5   7.00000 -1.0 2.0
    6     3     4     9   7.00000 -1.0 2.0
    7     6    10    11   0.03000  1.0 3.0
    8     6    10    11   0.03000  1.0 3.0
   12    11    10     6   0.00000  1.0 1.0
   13    11    10     6   0.00000  1.0 1.0
   14    11    10     6   0.00000  1.0 1.0
    2     1     3     4   0.78350 -1.0 2.0
    2     1     3     6   2.40850 -1.0 2.0
IPHI
    1     6     3     4  15.00000 -1.0 2.0
    5     9     4     3  15.00000 -1.0 2.0
END
