* LIGAND DATABASE FILE (OPLS2005)
*
SEPB     15    14     23     21      57
    1     0 M   NP   _N__     1    11.91530    72.69770    91.19468
    2     1 S   H    _H1_    13     1.01000    21.57241   153.81056
    3     1 S   H    _H2_    14     1.01000   104.39970   -99.61429
    4     1 S   H    _H3_    15     1.01000   129.47309   129.34142
    5     1 M   CM   _CA_     2     1.45197    92.60713    11.28226
    6     5 M   CMA  _C__     3     1.53725   110.51896  -166.27308
    7     6 S   OM   _O__     4     1.22926   121.07030    -0.02798
    8     5 S   CT   _CB_     5     1.53393   106.56373    70.37483
    9     8 S   HC   _HB2     6     1.11300   109.38290   -59.93170
   10     8 S   HC   _HB3     7     1.11300   109.38293    59.87348
   11     8 S   OS   _OG_    12     1.41000   109.89488   179.97135
   12    11 M   P3   _P__     8     1.67176   101.85874   179.97202
   13    12 S   O2Z  _O2P     9     1.67176   108.80673  -154.92880
   14    12 S   O2Z  _O3P    10     1.67176   108.80736   -36.52112
   15    12 S   O2Z  _O1P    11     1.66386   110.12761    84.27535
  10   5   4   3   7   5   1   7   3   2   4   3   2   1   1
    5     6     7     8     9    10    11     2     3     4  
    3     4     5     6     8  
    4     5     6     8  
    5     6     8  
    6     7     8     9    10    12    11  
    7     8     9    10    11  
    8  
    9    10    12    13    14    15    11  
   10    12    11  
   12    11  
   12    13    14    15  
   13    14    15  
   14    15  
   15  
    0  
NBON
    1   3.2500   0.1700  -0.112500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.330000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.330000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.330000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5500   0.0760  -0.478700   2.0020   1.7750   0.023028004  -0.852763146
    6   3.5500   0.0760   0.497600   2.0020   1.7750   0.023028004  -0.852763146
    7   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
    8   3.5000   0.0660   0.080000   1.9750   1.7500   0.005000000  -0.741685710
    9   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   10   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   11   2.8500   0.1400  -0.760000   1.5900   1.4000   0.020110767  -0.896042159
   12   3.7400   0.2000   1.919900   2.1070   1.8700   0.005000000   0.000000000
   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
   15   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
BOND
    1     5   280.000  1.473
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    5     6   465.000  1.376
    5     8   317.000  1.510
    6     7   745.000  1.250
    8     9   340.000  1.090
    8    10   340.000  1.090
    8    11   320.000  1.410
   12    13   525.000  1.516
   12    14   525.000  1.516
   12    15   525.000  1.516
   12    11   230.000  1.630
THET
    1     5     6    65.00000  118.08000
    1     5     8    80.00000  107.80000
    5     6     7    65.00000  137.10300
    5     8     9    35.00000  109.50000
    5     8    10    35.00000  109.50000
    5     8    11    85.00000  110.90400
    8     5     6    70.00000  124.00000
    8    11    12    80.00000  112.68000
   10     8     9    33.00000  107.80000
   14    12    13   140.00000  114.00000
   15    12    13   140.00000  114.00000
   15    12    14   140.00000  114.00000
   11     8     9    35.00000  109.50000
   11     8    10    35.00000  109.50000
   11    12    13   100.00000  107.00000
   11    12    14   100.00000  107.00000
   11    12    15   100.00000  107.00000
    2     1     5    50.00000  110.25200
    3     1     5    50.00000  110.25200
    3     1     2    35.00000  109.50000
    4     1     5    50.00000  110.25200
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
PHI
    1     5     6     7   7.00000 -1.0 2.0
    1     5     8     9   0.00000  1.0 1.0
    1     5     8    10   0.00000  1.0 1.0
    1     5     8    11   0.09700  1.0 1.0
    1     5     8    11   0.15600 -1.0 2.0
    1     5     8    11  -0.50800  1.0 3.0
    5     8    11    12   0.37500  1.0 3.0
    6     5     8     9   0.00000  1.0 1.0
    6     5     8    10   0.00000  1.0 1.0
    6     5     8    11   0.39000  1.0 1.0
    6     5     8    11  -0.05800 -1.0 2.0
    6     5     8    11  -0.55150  1.0 3.0
    8     5     6     7   7.00000 -1.0 2.0
    9     8    11    12   0.03000  1.0 3.0
   10     8    11    12   0.03000  1.0 3.0
   13    12    11     8   0.00000  1.0 1.0
   14    12    11     8   0.00000  1.0 1.0
   15    12    11     8   0.00000  1.0 1.0
    2     1     5     6   0.00000  1.0 1.0
    2     1     5     8   0.00000  1.0 1.0
    3     1     5     6   0.00000  1.0 1.0
    3     1     5     8   0.00000  1.0 1.0
    4     1     5     6   0.00000  1.0 1.0
    4     1     5     8   0.00000  1.0 1.0
IPHI
    1     8     5     6  15.00000 -1.0 2.0
END
