* LIGAND DATABASE FILE (OPLS2005)
*
TPOB     19    18     32     36      86
    1     0 M   NP   _N__     1    20.41435    54.38785    82.91626
    2     1 S   H    _H1_    17     1.01000    71.30772   176.31808
    3     1 S   H    _H2_    18     1.01000    62.27322    51.23196
    4     1 S   H    _H3_    19     1.01000    78.31170   -68.28870
    5     1 M   CT1  _CA_     2     1.45306   170.72579    79.73156
    6     5 S   HC   _HA_     7     1.11300   108.08435    29.79750
    7     5 M   C    _C__     3     1.53295   107.44425   -86.61954
    8     7 S   O    _O__     4     1.23358   119.77906     0.02798
    9     5 S   CT   _CB_     5     1.54521   111.47331   148.44113
   10     9 S   HC   _HB_     8     1.11300   108.50881  -120.50979
   11     9 S   CT   _CG2     6     1.53357   113.40279     0.13175
   12    11 S   HC   HG21     9     1.11300   109.99992  -179.97202
   13    11 S   HC   HG22    10     1.11300   109.45571   -59.70248
   14    11 S   HC   HG23    11     1.11300   109.45576    59.70251
   15     9 S   OS   _OG1    16     1.41000   109.02482   121.48574
   16    15 M   P3   _P__    12     1.67176   101.85871  -179.97202
   17    16 S   O2Z  _O2P    13     1.67176   108.80666  -154.92882
   18    16 S   O2Z  _O3P    14     1.67176   108.80735   -36.52121
   19    16 S   O2Z  _O1P    15     1.66386   110.12768    84.27528
  11   6   5   4  11   6   5   1  10   6   5   3   2   1   4   3
   2   1   1
    5     7     8     9    11     6    10    15     2     3     4  
    3     4     5     6     7     9  
    4     5     6     7     9  
    5     6     7     9  
    7     8     9    11     6    10    12    13    14    16    15  
   10    15     7     8     9    11  
    8     9    11    10    15  
    9  
   11    10    12    13    14    16    17    18    19    15  
   12    13    14    16    15    11  
   12    13    14    16    15  
   13    14    15  
   14    15  
   15  
   16    17    18    19  
   17    18    19  
   18    19  
   19  
    0  
NBON
    1   3.2500   0.1700  -0.300000   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   3.5000   0.0660   0.250000   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
    7   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
    8   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
    9   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   10   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   11   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.8500   0.1400  -0.760000   1.5900   1.4000   0.020110767  -0.896042159
   16   3.7400   0.2000   1.919900   2.1070   1.8700   0.005000000   0.000000000
   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
   19   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
BOND
    1     5   367.000  1.471
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    5     7   317.000  1.522
    5     9   268.000  1.529
    5     6   340.000  1.090
    7     8   570.000  1.229
    9    11   268.000  1.529
    9    10   340.000  1.090
    9    15   320.000  1.410
   11    12   340.000  1.090
   11    13   340.000  1.090
   11    14   340.000  1.090
   16    17   525.000  1.516
   16    18   525.000  1.516
   16    19   525.000  1.516
   16    15   230.000  1.630
THET
    1     5     7    80.00000  111.20000
    1     5     9    80.00000  111.20000
    1     5     6    35.00000  109.50000
    5     7     8    80.00000  120.40000
    5     9    11    58.35000  112.70000
    5     9    10    37.50000  110.70000
    5     9    15    50.00000  109.50000
    9     5     7    63.00000  111.10000
    9    11    12    37.50000  110.70000
    9    11    13    37.50000  110.70000
    9    11    14    37.50000  110.70000
    9    15    16    80.00000  112.68000
    6     5     7    35.00000  109.50000
    6     5     9    37.50000  110.70000
   10     9    11    37.50000  110.70000
   13    11    12    33.00000  107.80000
   14    11    12    33.00000  107.80000
   14    11    13    33.00000  107.80000
   18    16    17   140.00000  114.00000
   19    16    17   140.00000  114.00000
   19    16    18   140.00000  114.00000
   15     9    11    50.00000  109.50000
   15     9    10    35.00000  109.50000
   15    16    17   100.00000  107.00000
   15    16    18   100.00000  107.00000
   15    16    19   100.00000  107.00000
    2     1     5    35.00000  109.50000
    3     1     5    35.00000  109.50000
    3     1     2    35.00000  109.50000
    4     1     5    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
PHI
    1     5     7     8   0.00000  1.0 1.0
    1     5     9    11   0.42250  1.0 1.0
    1     5     9    11  -0.48100 -1.0 2.0
    1     5     9    11   0.35650  1.0 3.0
    1     5     9    10   0.23200  1.0 3.0
    1     5     9    15   1.69300  1.0 1.0
    1     5     9    15  -0.48450 -1.0 2.0
    5     9    11    12   0.15000  1.0 3.0
    5     9    11    13   0.15000  1.0 3.0
    5     9    11    14   0.15000  1.0 3.0
    5     9    15    16  -2.65550  1.0 1.0
    5     9    15    16  -0.22350 -1.0 2.0
    5     9    15    16   0.24150  1.0 3.0
    7     5     9    11  -0.84850  1.0 1.0
    7     5     9    11  -0.22800 -1.0 2.0
    7     5     9    11   0.29250  1.0 3.0
    7     5     9    10  -0.03800  1.0 3.0
    7     5     9    15  -0.09450  1.0 1.0
    7     5     9    15  -1.12950 -1.0 2.0
    7     5     9    15   0.54000  1.0 3.0
    9     5     7     8   0.00000  1.0 1.0
   11     9    15    16  -2.65550  1.0 1.0
   11     9    15    16  -0.22350 -1.0 2.0
   11     9    15    16   0.24150  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     9    11   0.15000  1.0 3.0
    6     5     9    10   0.15000  1.0 3.0
    6     5     9    15   0.23400  1.0 3.0
   10     9    11    12   0.15000  1.0 3.0
   10     9    11    13   0.15000  1.0 3.0
   10     9    11    14   0.15000  1.0 3.0
   10     9    15    16   0.03000  1.0 3.0
   17    16    15     9   0.00000  1.0 1.0
   18    16    15     9   0.00000  1.0 1.0
   19    16    15     9   0.00000  1.0 1.0
   15     9    11    12   0.23400  1.0 3.0
   15     9    11    13   0.23400  1.0 3.0
   15     9    11    14   0.23400  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5     9   0.17350  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5     9   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5     9   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
IPHI
END
