* LIGAND DATABASE FILE (OPLS2001)
*
GLUE     16    15     25     35      73
    1     0 M   N    _N__     2     1.38000   115.34844   180.00000
    2     1 S   H    _H__     1     1.01861   118.71362     0.01978
    3     1 M   CT1  _CA_     3     1.44928   123.54844   179.98022
    4     3 S   HC   _HA_    12     1.11300   107.97773   -62.38785
    5     3 M   CO3  _C__     4     1.53510   110.00730   179.98022
    6     5 S   O2   _O__     5     1.23085   121.41195    -0.01978
    7     5 S   O2   _OXT    11     1.34125   115.34848   180.00000
    8     3 S   CT   _CB_     6     1.53796   110.62411    55.57078
    9     8 S   HC   _HB2    13     1.11300   107.64567   -58.91021
   10     8 S   HC   _HB3    14     1.11300   107.64553    58.92667
   11     8 S   CT   _CG_     7     1.53700   116.72078  -179.98022
   12    11 S   HC   _HG2    15     1.11300   107.76461   -58.96834
   13    11 S   HC   _HG3    16     1.11300   107.76456    58.99464
   14    11 S   CO3  _CD_     8     1.52572   116.25983  -179.98022
   15    14 S   O2   _OE1     9     1.25153   117.80947    90.03558
   16    14 S   O2   _OE2    10     1.24870   116.58388   -90.21993
  10   4  11   7   6   2   1   8   5   4   5   4   3   2   1   1
    3     5     6     8    11     7     4     9    10     2  
    3     5     8     4  
    5     6     8    11    14     7     4     9    10    12    13  
    9    10     5     6     7     8    11  
    6     8    11     7     9    10  
    8     7  
    8  
   11    14    15    16     9    10    12    13  
   10    12    13    11    14  
   12    13    11    14  
   14    15    16    12    13  
   13    14    15    16  
   14    15    16  
   15    16  
   16  
    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   0.0400   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   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
    6   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
    7   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
    8   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   11   3.5000   0.0660  -0.2200   1.9750   1.7500   0.000085900  -0.754493700
   12   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   13   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   14   3.7500   0.1050   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
   15   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
   16   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
BOND
    2     1   434.000  1.010
    1     3   337.000  1.449
    3     5   317.000  1.522
    3     8   268.000  1.529
    3     4   340.000  1.090
    5     6   656.000  1.250
    5     7   656.000  1.250
    8    11   268.000  1.529
    8     9   340.000  1.090
    8    10   340.000  1.090
   11    14   317.000  1.522
   11    12   340.000  1.090
   11    13   340.000  1.090
   14    15   656.000  1.250
   14    16   656.000  1.250
THET
    2     1     3    38.00000  118.40000
    1     3     5    63.00000  110.10000
    1     3     8    80.00000  109.70000
    1     3     4    35.00000  109.50000
    3     5     6    70.00000  117.00000
    3     5     7    70.00000  117.00000
    3     8    11    58.35000  112.70000
    3     8     9    37.50000  110.70000
    3     8    10    37.50000  110.70000
    8     3     5    63.00000  111.10000
    8    11    14    63.00000  111.10000
    8    11    12    37.50000  110.70000
    8    11    13    37.50000  110.70000
   11    14    15    70.00000  117.00000
   11    14    16    70.00000  117.00000
   16    14    15    80.00000  126.00000
    7     5     6    80.00000  126.00000
    4     3     5    35.00000  109.50000
    4     3     8    37.50000  110.70000
    9     8    11    37.50000  110.70000
   10     8    11    37.50000  110.70000
   10     8     9    33.00000  107.80000
   12    11    14    35.00000  109.50000
   13    11    14    35.00000  109.50000
   13    11    12    33.00000  107.80000
PHI
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     8   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     5     7   0.00000  1.0 1.0
    1     3     8    11   1.79450  1.0 1.0
    1     3     8    11   1.06000 -1.0 2.0
    1     3     8    11  -0.53000  1.0 3.0
    1     3     8     9   0.23200  1.0 3.0
    1     3     8    10   0.23200  1.0 3.0
    3     8    11    14  -1.59250  1.0 1.0
    3     8    11    14  -0.41250 -1.0 2.0
    3     8    11    14   0.24650  1.0 3.0
    3     8    11    12   0.15000  1.0 3.0
    3     8    11    13   0.15000  1.0 3.0
    5     3     8    11  -0.76350  1.0 1.0
    5     3     8    11   1.70300 -1.0 2.0
    5     3     8     9  -0.03800  1.0 3.0
    5     3     8    10  -0.03800  1.0 3.0
    8     3     5     6   0.00000  1.0 1.0
    8     3     5     7   0.00000  1.0 1.0
    8    11    14    15   0.27300 -1.0 2.0
    8    11    14    16   0.27300 -1.0 2.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     5     7   0.00000  1.0 1.0
    4     3     8    11   0.15000  1.0 3.0
    4     3     8     9   0.15000  1.0 3.0
    4     3     8    10   0.15000  1.0 3.0
    9     8    11    14  -0.11250  1.0 3.0
    9     8    11    12   0.15000  1.0 3.0
    9     8    11    13   0.15000  1.0 3.0
   10     8    11    14  -0.11250  1.0 3.0
   10     8    11    12   0.15000  1.0 3.0
   10     8    11    13   0.15000  1.0 3.0
   12    11    14    15   0.00000  1.0 1.0
   12    11    14    16   0.00000  1.0 1.0
   13    11    14    15   0.00000  1.0 1.0
   13    11    14    16   0.00000  1.0 1.0
IPHI
    7     3     5     6  10.50000 -1.0 2.0
   16    11    14    15  10.50000 -1.0 2.0
END
