* LIGAND DATABASE FILE (OPLS2001)
*
TPO      17    16     27     30      73
    1     0 M   N    _N__     2     1.33000   115.39864   180.00000
    2     1 S   H    _H__     1     1.01207   120.45306     0.01978
    3     1 M   CT1  _CA_     3     1.45306   124.09906   180.00000
    4     3 S   HC   _HA_     8     1.11300   108.08439   -63.58292
    5     3 M   C    _C__     4     1.53295   107.44425   180.00000
    6     5 S   O    _O__     5     1.23358   119.77904     0.00000
    7     3 S   CT   _CB_     6     1.54521   111.47331    55.06071
    8     7 S   HC   _HB_     9     1.11300   108.50878    59.38045
    9     7 S   CT   _CG2     7     1.53357   113.40282  -179.98022
   10     9 S   HC   HG21    10     1.11300   109.99997  -180.00000
   11     9 S   HC   HG22    11     1.11300   109.45575   -59.70240
   12     9 S   HC   HG23    12     1.11300   109.45569    59.70251
   13     7 S   OS   _OG1    17     1.41000   109.02485   -58.62404
   14    13 S   P2   _P__    13     1.67176   101.85875   179.98022
   15    14 S   O2Z  _O2P    14     1.67176   108.80670  -154.92881
   16    14 S   O2Z  _O3P    15     1.67176   108.80732   -36.52116
   17    14 S   O2Z  _O1P    16     1.66386   110.12765    84.27528
   9   4  11   6   5   1  10   6   5   3   2   1   4   3   2   1
   1
    3     5     6     7     9     4     8    13     2  
    3     5     7     4  
    5     6     7     9     4     8    10    11    12    14    13  
    8    13     5     6     7     9  
    6     7     9     8    13  
    7  
    9     8    10    11    12    14    15    16    17    13  
   10    11    12    14    13     9  
   10    11    12    14    13  
   11    12    13  
   12    13  
   13  
   14    15    16    17  
   15    16    17  
   16    17  
   17  
    0  
NBON
    1   3.2500   0.1700  -0.5000   1.9200   1.7000   0.168599800  -5.228863800
    2   0.5000   0.0300   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   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
    6   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
    7   3.5000   0.0660   0.2400   1.9750   1.7500   0.000085900  -0.754493700
    8   2.5000   0.0300  -0.1000   1.4250   1.2500   0.008394800   0.285390400
    9   3.5000   0.0660  -0.1800   1.9750   1.7500   0.000085900  -0.754493700
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   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   2.9000   0.1400  -0.7000   1.5900   1.4000   0.065636400  -1.096808200
   14   3.7400   0.2000   1.9200   2.1070   1.8700   0.005000000   0.000000000
   15   3.1500   0.2000  -1.1200   1.7830   1.5750   0.005000000   0.000000000
   16   3.1500   0.2000  -1.1200   1.7830   1.5750   0.005000000   0.000000000
   17   3.1500   0.2000  -1.1200   1.7830   1.5750   0.005000000   0.000000000
BOND
    2     1   434.000  1.010
    1     3   337.000  1.449
    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     9   268.000  1.529
    7     8   340.000  1.090
    7    13   320.000  1.410
    9    10   340.000  1.090
    9    11   340.000  1.090
    9    12   340.000  1.090
   14    15   535.000  1.545
   14    16   535.000  1.545
   14    17   535.000  1.545
   14    13   235.000  1.783
THET
    2     1     3    38.00000  118.40000
    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     9    58.35000  112.70000
    3     7     8    37.50000  110.70000
    3     7    13    50.00000  109.50000
    7     3     5    63.00000  111.10000
    7     9    10    37.50000  110.70000
    7     9    11    37.50000  110.70000
    7     9    12    37.50000  110.70000
    7    13    14    80.00000  112.68000
    4     3     5    35.00000  109.50000
    4     3     7    37.50000  110.70000
    8     7     9    37.50000  110.70000
   11     9    10    33.00000  107.80000
   12     9    10    33.00000  107.80000
   12     9    11    33.00000  107.80000
   16    14    15   100.00000  115.83800
   17    14    15   100.00000  115.83800
   17    14    16   100.00000  115.83800
   13     7     9    50.00000  109.50000
   13     7     8    35.00000  109.50000
   13    14    15   120.00000  101.59500
   13    14    16   120.00000  101.59500
   13    14    17   120.00000  101.59500
PHI
    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
    1     3     5     6   0.00000  1.0 1.0
    1     3     7     9   0.42250  1.0 1.0
    1     3     7     9  -0.48100 -1.0 2.0
    1     3     7     9   0.35650  1.0 3.0
    1     3     7     8   0.23200  1.0 3.0
    1     3     7    13   1.12100  1.0 1.0
    1     3     7    13  -0.16500 -1.0 2.0
    3     7     9    10   0.15000  1.0 3.0
    3     7     9    11   0.15000  1.0 3.0
    3     7     9    12   0.15000  1.0 3.0
    3     7    13    14  -2.65550  1.0 1.0
    3     7    13    14  -0.22350 -1.0 2.0
    3     7    13    14   0.24150  1.0 3.0
    5     3     7     9  -0.84850  1.0 1.0
    5     3     7     9  -0.22800 -1.0 2.0
    5     3     7     9   0.29250  1.0 3.0
    5     3     7     8  -0.03800  1.0 3.0
    5     3     7    13  -0.09450  1.0 1.0
    5     3     7    13  -1.12950 -1.0 2.0
    5     3     7    13   0.54000  1.0 3.0
    7     3     5     6   0.00000  1.0 1.0
    9     7    13    14  -2.65550  1.0 1.0
    9     7    13    14  -0.22350 -1.0 2.0
    9     7    13    14   0.24150  1.0 3.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     7     9   0.15000  1.0 3.0
    4     3     7     8   0.15000  1.0 3.0
    4     3     7    13   0.23400  1.0 3.0
    8     7     9    10   0.15000  1.0 3.0
    8     7     9    11   0.15000  1.0 3.0
    8     7     9    12   0.15000  1.0 3.0
    8     7    13    14   0.03000  1.0 3.0
   15    14    13     7   0.00000  1.0 1.0
   16    14    13     7   0.00000  1.0 1.0
   17    14    13     7   0.00000  1.0 1.0
   13     7     9    10   0.23400  1.0 3.0
   13     7     9    11   0.23400  1.0 3.0
   13     7     9    12   0.23400  1.0 3.0
IPHI
END
