* LIGAND DATABASE FILE (OPLS2001)
*
DLE      19    18     32     42      92
    1     0 M   N    _N__     1     1.33000   115.36692  -179.98022
    2     1 S   H    _H__     9     1.01000   119.99997    -0.00000
    3     1 M   CT1  _CA_     2     1.45103   124.00648  -179.98022
    4     3 S   HC   _HA_    10     1.09000   109.49998   60.000000
    5     3 M   C    _C__     3     1.52639   107.27471   180.00000
    6     5 S   O    _O__     4     1.23216   119.70737     0.00000
    7     3 S   CT   _CB_     5     1.55304   112.30192  300.000000
    8     7 S   HC   1HB_    11     1.09000   109.49998   -59.96887
    9     7 S   HC   2HB_    12     1.09000   109.49999    60.03112
   10     7 S   CT   _CG_     6     1.54845   121.61063  -179.96574
   11    10 S   HC   _HG_    13     1.09000   109.50004   -67.94049
   12    10 S   CT   _CD1     7     1.52690   112.24180    56.03076
   13    12 S   HC   1HD1    14     1.09000   109.50003   180.00000
   14    12 S   HC   2HD1    15     1.09000   109.49995   -59.99997
   15    12 S   HC   3HD1    16     1.09000   109.50000    59.99994
   16    10 S   CT   _CD2     8     1.52856   110.74379  -179.98022
   17    16 S   HC   1HD2    17     1.09000   109.50004  -180.00000
   18    16 S   HC   2HD2    18     1.09000   109.49996   -60.00002
   19    16 S   HC   3HD2    19     1.09000   109.50003    59.99996
   9   4  10   6   5   1  12   5   4   9   8   7   3   2   1   3
   2   1   1
    3     5     6     7    10     2     4     8     9  
    4     3     5     7  
    5     6     7    10    12    16     4     8     9    11  
    8     9     5     6     7    10  
    6     7    10     8     9  
    7  
   10    12    16     8     9    11    13    14    15    17    18    19  
    9    11    10    12    16  
   11    10    12    16  
   12    16    11    13    14    15    17    18    19  
   13    14    15    17    18    19    12    16  
   16    13    14    15    17    18    19  
   14    15    16  
   15    16  
   16  
   17    18    19  
   18    19  
   19  
    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  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
    8   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   10   3.5000   0.0660  -0.0600   1.9750   1.7500   0.000085900  -0.754493700
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   3.5000   0.0660  -0.1800   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
   15   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   16   3.5000   0.0660  -0.1800   1.9750   1.7500   0.000085900  -0.754493700
   17   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   18   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   19   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
BOND
    1     3   337.000  1.449
    1     2   434.000  1.010
    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    10   268.000  1.529
    7     8   340.000  1.090
    7     9   340.000  1.090
   10    12   268.000  1.529
   10    16   268.000  1.529
   10    11   340.000  1.090
   12    13   340.000  1.090
   12    14   340.000  1.090
   12    15   340.000  1.090
   16    17   340.000  1.090
   16    18   340.000  1.090
   16    19   340.000  1.090
THET
    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    10    58.35000  112.70000
    3     7     8    37.50000  110.70000
    3     7     9    37.50000  110.70000
    7     3     5    63.00000  111.10000
    7    10    12    58.35000  112.70000
    7    10    16    58.35000  112.70000
    7    10    11    37.50000  110.70000
   10    12    13    37.50000  110.70000
   10    12    14    37.50000  110.70000
   10    12    15    37.50000  110.70000
   10    16    17    37.50000  110.70000
   10    16    18    37.50000  110.70000
   10    16    19    37.50000  110.70000
   16    10    12    58.35000  112.70000
    2     1     3    38.00000  118.40000
    4     3     5    35.00000  109.50000
    4     3     7    37.50000  110.70000
    8     7    10    37.50000  110.70000
    9     7    10    37.50000  110.70000
    9     7     8    33.00000  107.80000
   11    10    12    37.50000  110.70000
   11    10    16    37.50000  110.70000
   14    12    13    33.00000  107.80000
   15    12    13    33.00000  107.80000
   15    12    14    33.00000  107.80000
   18    16    17    33.00000  107.80000
   19    16    17    33.00000  107.80000
   19    16    18    33.00000  107.80000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     7    10   0.26400  1.0 1.0
    1     3     7    10   0.16150 -1.0 2.0
    1     3     7    10   0.25850  1.0 3.0
    1     3     7     8   0.23200  1.0 3.0
    1     3     7     9   0.23200  1.0 3.0
    3     7    10    12   0.65000  1.0 1.0
    3     7    10    12  -0.02500 -1.0 2.0
    3     7    10    12   0.10000  1.0 3.0
    3     7    10    16   0.65000  1.0 1.0
    3     7    10    16  -0.02500 -1.0 2.0
    3     7    10    16   0.10000  1.0 3.0
    3     7    10    11   0.15000  1.0 3.0
    5     3     7    10  -0.45800  1.0 1.0
    5     3     7    10   0.20550 -1.0 2.0
    5     3     7     8  -0.03800  1.0 3.0
    5     3     7     9  -0.03800  1.0 3.0
    7     3     5     6   0.00000  1.0 1.0
    7    10    12    13   0.15000  1.0 3.0
    7    10    12    14   0.15000  1.0 3.0
    7    10    12    15   0.15000  1.0 3.0
    7    10    16    17   0.15000  1.0 3.0
    7    10    16    18   0.15000  1.0 3.0
    7    10    16    19   0.15000  1.0 3.0
   12    10    16    17   0.15000  1.0 3.0
   12    10    16    18   0.15000  1.0 3.0
   12    10    16    19   0.15000  1.0 3.0
   16    10    12    13   0.15000  1.0 3.0
   16    10    12    14   0.15000  1.0 3.0
   16    10    12    15   0.15000  1.0 3.0
    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
    4     3     5     6   0.00000  1.0 1.0
    4     3     7    10   0.15000  1.0 3.0
    4     3     7     8   0.15000  1.0 3.0
    4     3     7     9   0.15000  1.0 3.0
    8     7    10    12   0.15000  1.0 3.0
    8     7    10    16   0.15000  1.0 3.0
    8     7    10    11   0.15000  1.0 3.0
    9     7    10    12   0.15000  1.0 3.0
    9     7    10    16   0.15000  1.0 3.0
    9     7    10    11   0.15000  1.0 3.0
   11    10    12    13   0.15000  1.0 3.0
   11    10    12    14   0.15000  1.0 3.0
   11    10    12    15   0.15000  1.0 3.0
   11    10    16    17   0.15000  1.0 3.0
   11    10    16    18   0.15000  1.0 3.0
   11    10    16    19   0.15000  1.0 3.0
IPHI
END
