* LIGAND DATABASE FILE (OPLS2001)
*
SEP      14    13     21     21      55
    1     0 M   N    _N__     2     1.33000   115.40164  -180.00000
    2     1 S   H    _H__     1     1.01364   121.01310     0.02798
    3     1 M   CT1  _CA_     3     1.45197   124.49232  -180.00000
    4     3 S   HC   _HA_     7     1.11300   108.82607   -60.55226
    5     3 M   C    _C__     4     1.53725   110.51896   180.00000
    6     5 S   O    _O__     5     1.22926   121.07029    -0.02798
    7     3 S   CT   _CB_     6     1.53393   106.56373    56.64786
    8     7 S   HC   _HB2     8     1.11300   109.38290   -59.93169
    9     7 S   HC   _HB3     9     1.11300   109.38293    59.87348
   10     7 S   OS   _OG_    14     1.41000   109.89488   179.97202
   11    10 S   P2   _P__    10     1.67176   101.85875   180.00000
   12    11 S   O2Z  _O2P    11     1.67176   108.80673  -154.92879
   13    11 S   O2Z  _O3P    12     1.67176   108.80737   -36.52111
   14    11 S   O2Z  _O1P    13     1.66386   110.12760    84.27535
   9   4   8   6   5   1   7   3   2   4   3   2   1   1
    3     5     6     7     4     8     9    10     2  
    3     5     7     4  
    5     6     7     4     8     9    11    10  
    8     9    10     5     6     7  
    6     7     8     9    10  
    7  
    8     9    11    12    13    14    10  
    9    11    10  
   11    10  
   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   0.5000   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   0.3400   1.9750   1.7500   0.000085900  -0.754493700
    8   2.5000   0.0300  -0.1000   1.4250   1.2500   0.008394800   0.285390400
    9   2.5000   0.0300  -0.1000   1.4250   1.2500   0.008394800   0.285390400
   10   2.9000   0.1400  -0.7000   1.5900   1.4000   0.065636400  -1.096808200
   11   3.7400   0.2000   1.9200   2.1070   1.8700   0.005000000   0.000000000
   12   3.1500   0.2000  -1.1200   1.7830   1.5750   0.005000000   0.000000000
   13   3.1500   0.2000  -1.1200   1.7830   1.5750   0.005000000   0.000000000
   14   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     8   340.000  1.090
    7     9   340.000  1.090
    7    10   320.000  1.410
   11    12   535.000  1.545
   11    13   535.000  1.545
   11    14   535.000  1.545
   11    10   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     8    37.50000  110.70000
    3     7     9    37.50000  110.70000
    3     7    10    50.00000  109.50000
    7     3     5    63.00000  111.10000
    7    10    11    80.00000  112.68000
    4     3     5    35.00000  109.50000
    4     3     7    37.50000  110.70000
    9     7     8    33.00000  107.80000
   13    11    12   100.00000  115.83800
   14    11    12   100.00000  115.83800
   14    11    13   100.00000  115.83800
   10     7     8    35.00000  109.50000
   10     7     9    35.00000  109.50000
   10    11    12   120.00000  101.59500
   10    11    13   120.00000  101.59500
   10    11    14   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     8   0.23200  1.0 3.0
    1     3     7     9   0.23200  1.0 3.0
    1     3     7    10   1.12100  1.0 1.0
    1     3     7    10  -0.16500 -1.0 2.0
    3     7    10    11  -2.65550  1.0 1.0
    3     7    10    11  -0.22350 -1.0 2.0
    3     7    10    11   0.24150  1.0 3.0
    5     3     7     8  -0.03800  1.0 3.0
    5     3     7     9  -0.03800  1.0 3.0
    5     3     7    10  -0.09450  1.0 1.0
    5     3     7    10  -1.12950 -1.0 2.0
    5     3     7    10   0.54000  1.0 3.0
    7     3     5     6   0.00000  1.0 1.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     7     8   0.15000  1.0 3.0
    4     3     7     9   0.15000  1.0 3.0
    4     3     7    10   0.23400  1.0 3.0
    8     7    10    11   0.03000  1.0 3.0
    9     7    10    11   0.03000  1.0 3.0
   12    11    10     7   0.00000  1.0 1.0
   13    11    10     7   0.00000  1.0 1.0
   14    11    10     7   0.00000  1.0 1.0
IPHI
END
