* LIGAND DATABASE FILE (OPLS2001)
*
PCA      14    14     25     39      71
    1     0 M   N    _N__     1    16.96945    50.53126   -79.81611
    2     1 S   H    _H__     2     1.01881    60.64159   122.81186
    3     1 M   CT1  _CA_     3     1.44712   106.93077  -122.48841
    4     3 S   HC   _HA_     4     1.09286   106.65928    -3.99233
    5     3 S   CT   _CB_     5     1.54004   104.34490   111.45605
    6     5 S   HC   1HB_     6     1.09172   111.16486   119.97504
    7     5 S   HC   2HB_     7     1.08976   110.53048  -121.02830
    8     3 M   C    _C__    13     1.50950   115.10646  -122.72745
    9     8 S   O    _O__    14     1.24278   120.90317   156.20388
   10     5 S   CT   _CG_     8     1.51616   105.84133    -0.23407
   11    10 S   HC   1HG_     9     1.08866   110.50253   117.37177
   12    10 S   HC   2HG_    10     1.08849   111.71506  -121.16994
   13     1 S   C    _CD_    11     1.34382    99.94077    -2.94151
   14    13 S   O    _OE_    12     1.26366   123.28014    63.35239
  13   7  11   7   9   6   5   3   1   4   3   2   1   1
    2     3     4     5     6     7    10    11    12    13    14     8     9  
    3     4     5    10    13    14     8  
    4     5     6     7    10    11    12    13    14     8     9  
    5     6     7    10    13     8     9  
    6     7    10    11    12    13    14     8     9  
    7    10    11    12    13     8  
   10    11    12    13     8  
    9    10    13  
    0  
   11    12    13    14  
   12    13    14  
   13    14  
   14  
    0  
NBON
    1   3.2500   0.1700  -0.5000   1.9200   1.7000   0.168599800  -5.228863800
    2   0.0000   0.0000   0.3000   0.9960   0.8600   0.079817800  -1.129220000
    3   3.5000   0.0660   0.1400   1.9750   1.7500   0.000085900  -0.754493700
    4   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    5   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
    6   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    7   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    8   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
    9   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
   10   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   13   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
   14   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
BOND
    1     2   434.000  1.010
    1     3   337.000  1.449
    1    13   490.000  1.335
    3     4   340.000  1.090
    3     5   268.000  1.529
    3     8   317.000  1.522
    5     6   340.000  1.090
    5     7   340.000  1.090
    5    10   268.000  1.529
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   317.000  1.522
   13    14   570.000  1.229
    8     9   570.000  1.229
THET
    1     3     4    35.00000  109.50000
    1     3     5    80.00000  109.70000
    1     3     8    63.00000  110.10000
    1    13    10    70.00000  116.60000
    1    13    14    80.00000  122.90000
    3     1     2    38.00000  118.40000
    3     5     6    37.50000  110.70000
    3     5     7    37.50000  110.70000
    3     5    10    58.35000  112.70000
    3     8     9    80.00000  120.40000
    5     3     4    37.50000  110.70000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    63.00000  111.10000
    7     5     6    33.00000  107.80000
   10     5     6    37.50000  110.70000
   10     5     7    37.50000  110.70000
   10    13    14    80.00000  120.40000
   12    10    11    33.00000  107.80000
   13     1     2    35.00000  119.80000
   13     1     3    50.00000  121.90000
   13    10    11    35.00000  109.50000
   13    10    12    35.00000  109.50000
    8     3     4    35.00000  109.50000
    8     3     5    63.00000  111.10000
PHI
    1     3     5     6   0.23200  1.0 3.0
    1     3     5     7   0.23200  1.0 3.0
    1     3    -5    10   0.42250  1.0 1.0
    1     3    -5    10  -0.48100 -1.0 2.0
    1     3    -5    10   0.35650  1.0 3.0
    1     3     8     9   0.00000  1.0 1.0
    2     1     3     4   0.00000  1.0 1.0
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     8   0.00000  1.0 1.0
    2     1    13    10   2.45000 -1.0 2.0
    2     1    13    14   2.45000 -1.0 2.0
    3     1   -13    10   1.15000  1.0 1.0
    3     1   -13    10   3.04450 -1.0 2.0
    3     1    13    14   3.04450 -1.0 2.0
    3     5    10    11   0.15000  1.0 3.0
    3     5    10    12   0.15000  1.0 3.0
    3     5   -10    13  -1.03000  1.0 1.0
    3     5   -10    13  -0.15650 -1.0 2.0
    3     5   -10    13   0.15750  1.0 3.0
    4     3     5     6   0.15000  1.0 3.0
    4     3     5     7   0.15000  1.0 3.0
    4     3     5    10   0.15000  1.0 3.0
    4     3     8     9   0.00000  1.0 1.0
    5     3     8     9   0.00000  1.0 1.0
    5    10   -13     1   1.62500  1.0 1.0
    5    10   -13     1  -0.20100 -1.0 2.0
    5    10   -13     1  -0.06800  1.0 3.0
    5    10    13    14   0.58300 -1.0 2.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13  -0.05000  1.0 3.0
    7     5    10    11   0.15000  1.0 3.0
    7     5    10    12   0.15000  1.0 3.0
    7     5    10    13  -0.05000  1.0 3.0
   11    10    13     1   0.00000  1.0 1.0
   11    10    13    14   0.00000  1.0 1.0
   12    10    13     1   0.00000  1.0 1.0
   12    10    13    14   0.00000  1.0 1.0
   13     1     3     4   0.00000  1.0 1.0
   13     1    -3     5   0.23100 -1.0 2.0
   13     1     3     8  -1.18250  1.0 1.0
   13     1     3     8   0.45600 -1.0 2.0
   13     1     3     8  -0.42500  1.0 3.0
    8     3     5     6  -0.03800  1.0 3.0
    8     3     5     7  -0.03800  1.0 3.0
    8     3     5    10  -0.84850  1.0 1.0
    8     3     5    10  -0.22800 -1.0 2.0
    8     3     5    10   0.29250  1.0 3.0
IPHI
    3    13     1     2   1.00000 -1.0 2.0
    1    10    13    14  10.50000 -1.0 2.0
END
