* LIGAND DATABASE FILE (OPLS2005)
*
THO      13    12     20     24      56
    1     0 M   N    _N__     1    47.89955   105.49834  -146.56364
    2     1 S   H    _H__    13     1.01000   131.79342    56.18871
    3     1 M   CT1  _CA_     2     1.45306    50.71195   -41.57924
    4     3 S   HC   _HA_     8     1.11300   108.08435  -122.12135
    5     3 M   C    _C__     3     1.53295   107.44428   121.46161
    6     5 S   O    _O__     4     1.23358   119.77903    -0.01263
    7     3 S   CT   _CB_     5     1.54521   111.47330    -3.47768
    8     7 S   OM   _OG1     6     1.43159   109.02488   -58.62405
    9     7 S   HC   _HB_     9     1.11300   108.50883    59.38051
   10     7 S   CT   _CG2     7     1.53357   113.40282  -179.97464
   11    10 S   HC   HG21    10     1.11300   109.99997  -179.99082
   12    10 S   HC   HG22    11     1.11300   109.45573   -59.70244
   13    10 S   HC   HG23    12     1.11300   109.45568    59.70247
   9   4  10   6   5   1   6   5   4   3   2   1   1
    3     5     6     7     8    10     4     9     2  
    3     4     5     7  
    5     6     7     8    10     4     9    11    12    13  
    9     5     6     7     8    10  
    6     7     8    10     9  
    7  
    8    10     9    11    12    13  
   10     9    11    12    13  
   11    12    13    10  
   11    12    13  
   12    13  
   13  
    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   0.140000   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   0.500000   1.9250   1.7000   0.001000000  -0.126889456
    6   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
    7   4.2000   0.3000  -0.080000   1.9750   1.7500   0.005000000  -0.741685710
    8   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
    9   2.5000   0.0500   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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
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   570.000  1.229
    7     8   570.000  1.307
    7    10   268.000  1.529
    7     9   340.000  1.090
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   340.000  1.090
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    80.00000  120.40000
    3     7     8    50.00000  109.50000
    3     7    10    58.35000  112.70000
    3     7     9    37.50000  110.70000
    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
   10     7     8    50.00000  109.50000
    4     3     5    35.00000  109.50000
    4     3     7    37.50000  110.70000
    9     7     8    45.00000  125.66300
    9     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
    2     1     3    38.00000  118.40000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     7     8   1.12100  1.0 1.0
    1     3     7     8  -0.16500 -1.0 2.0
    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     9   0.23200  1.0 3.0
    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
    5     3     7     8  -0.09450  1.0 1.0
    5     3     7     8  -1.12950 -1.0 2.0
    5     3     7     8   0.54000  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     9  -0.03800  1.0 3.0
    7     3     5     6   0.00000  1.0 1.0
    8     7    10    11   0.23400  1.0 3.0
    8     7    10    12   0.23400  1.0 3.0
    8     7    10    13   0.23400  1.0 3.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     7     8   0.23400  1.0 3.0
    4     3     7    10   0.15000  1.0 3.0
    4     3     7     9   0.15000  1.0 3.0
    9     7    10    11   0.15000  1.0 3.0
    9     7    10    12   0.15000  1.0 3.0
    9     7    10    13   0.15000  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
END
