* LIGAND DATABASE FILE (OPLS2001)
*
PRO      14    14     26     36      71
    1     0 M   N    _N__     1     1.33500   116.60000   180.00000
    2     1 M   CT1  _CA_     2     1.44900   121.90000   180.00000
    3     2 S   HC   _HA_     3     1.09000   109.50000    45.00000
    4     2 M   C    _C__     4     1.52200   110.10000   -75.00000
    5     4 S   O    _O__     5     1.22900   120.40000     0.00000
    6     2 S   CT   _CB_     6     1.52900   104.50000   165.00000
    7     6 S   HC   _HB2     7     1.09000   110.70000   150.00000
    8     6 S   HC   _HB3     8     1.09000   110.70000   -90.00000
    9     6 S   CT   _CG_     9     1.52900   104.50000    30.00000
   10     9 S   HC   _HG2    10     1.09000   110.70000    90.00000
   11     9 S   HC   _HG3    11     1.09000   110.70000  -150.00000
   12     9 S   CP1  _CD_    12     1.52900   104.50000   -30.00000
   13    12 S   HC   _HD2    13     1.09000   110.70000   150.00000
   14    12 S   HC   _HD3    14     1.09000   110.70000   -90.00000
  13  12   7   6   1   8   5   4   5   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13    14  
    3     4     5     6     7     8     9    10    11    12    13    14  
    4     5     6     7     8     9    12  
    5     6     7     8     9    12  
    6  
    7     8     9    10    11    12    13    14  
    8     9    10    11    12  
    9    10    11    12  
   10    11    12    13    14  
   11    12    13    14  
   12    13    14  
   13    14  
   14  
    0  
NBON
    1   3.2500   0.1700  -0.1400   1.9200   1.7000   0.168599800  -5.228863800
    2   3.5000   0.0660   0.0100   1.9750   1.7500   0.000085900  -0.754493700
    3   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    4   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
    5   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
    6   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
    7   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    8   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    9   3.5000   0.0660  -0.1200   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   3.5000   0.0660  -0.0500   1.9750   1.7500   0.000085900  -0.754493700
   13   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   14   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
BOND
    1     2   337.000  1.449
    1    12   337.000  1.449
    2     3   340.000  1.090
    2     4   317.000  1.522
    2     6   268.000  1.529
    4     5   570.000  1.229
    6     7   340.000  1.090
    6     8   340.000  1.090
    6     9   268.000  1.529
    9    10   340.000  1.090
    9    11   340.000  1.090
    9    12   268.000  1.529
   12    13   340.000  1.090
   12    14   340.000  1.090
THET
    1     2     3    35.00000  109.50000
    1     2     4    63.00000  110.10000
    1     2     6    80.00000  109.70000
    1    12     9    80.00000  109.70000
    1    12    13    35.00000  109.50000
    1    12    14    35.00000  109.50000
    2     4     5    80.00000  120.40000
    2     6     7    37.50000  110.70000
    2     6     8    37.50000  110.70000
    2     6     9    58.35000  112.70000
    4     2     3    35.00000  109.50000
    6     2     3    37.50000  110.70000
    6     2     4    63.00000  111.10000
    6     9    10    37.50000  110.70000
    6     9    11    37.50000  110.70000
    6     9    12    58.35000  112.70000
    8     6     7    33.00000  107.80000
    9     6     7    37.50000  110.70000
    9     6     8    37.50000  110.70000
    9    12    13    37.50000  110.70000
    9    12    14    37.50000  110.70000
   11     9    10    33.00000  107.80000
   12     1     2    50.00000  118.00000
   12     9    10    37.50000  110.70000
   12     9    11    37.50000  110.70000
   14    12    13    33.00000  107.80000
PHI
    1     2     4     5   0.00000  1.0 1.0
    1     2     6     7   0.23200  1.0 3.0
    1     2     6     8   0.23200  1.0 3.0
    1     2    -6     9   0.42250  1.0 1.0
    1     2    -6     9  -0.48100 -1.0 2.0
    1     2    -6     9   0.35650  1.0 3.0
    2     1   -12     9   1.42950  1.0 1.0
    2     1   -12     9   1.02900 -1.0 2.0
    2     1   -12     9  -5.63300  1.0 3.0
    2     1    12    13   0.00000  1.0 1.0
    2     1    12    14   0.00000  1.0 1.0
    2     6     9    10   0.15000  1.0 3.0
    2     6     9    11   0.15000  1.0 3.0
    2     6    -9    12   0.65000  1.0 1.0
    2     6    -9    12  -0.02500 -1.0 2.0
    2     6    -9    12   0.10000  1.0 3.0
    3     2     4     5   0.00000  1.0 1.0
    3     2     6     7   0.15000  1.0 3.0
    3     2     6     8   0.15000  1.0 3.0
    3     2     6     9   0.15000  1.0 3.0
    4     2     6     7  -0.03800  1.0 3.0
    4     2     6     8  -0.03800  1.0 3.0
    4     2     6     9  -0.84850  1.0 1.0
    4     2     6     9  -0.22800 -1.0 2.0
    4     2     6     9   0.29250  1.0 3.0
    6     2     4     5   0.00000  1.0 1.0
    6     9   -12     1   0.42250  1.0 1.0
    6     9   -12     1  -0.48100 -1.0 2.0
    6     9   -12     1   0.35650  1.0 3.0
    6     9    12    13   0.15000  1.0 3.0
    6     9    12    14   0.15000  1.0 3.0
    7     6     9    10   0.15000  1.0 3.0
    7     6     9    11   0.15000  1.0 3.0
    7     6     9    12   0.15000  1.0 3.0
    8     6     9    10   0.15000  1.0 3.0
    8     6     9    11   0.15000  1.0 3.0
    8     6     9    12   0.15000  1.0 3.0
   10     9    12     1   0.23200  1.0 3.0
   10     9    12    13   0.15000  1.0 3.0
   10     9    12    14   0.15000  1.0 3.0
   11     9    12     1   0.23200  1.0 3.0
   11     9    12    13   0.15000  1.0 3.0
   11     9    12    14   0.15000  1.0 3.0
   12     1     2     3   0.00000  1.0 1.0
   12     1     2     4  -0.86850  1.0 1.0
   12     1     2     4   0.62550 -1.0 2.0
   12     1     2     4  -1.75050  1.0 3.0
   12     1    -2     6   2.37650  1.0 1.0
   12     1    -2     6  -0.36700 -1.0 2.0
IPHI
END
