* LIGAND DATABASE FILE (OPLS2001)
*
ILE      19    18     32     42      92
    1     0 M   N    _N__     1     1.33000   115.29891   180.00000
    2     1 S   H    _H__     9     1.01000   119.99998     0.02798
    3     1 M   CT1  _CA_     2     1.46261   122.78228   180.00000
    4     3 S   HC   _HA_    10     1.09000   109.50007   -53.33889
    5     3 M   C    _C__     3     1.53713   108.60155  -179.98022
    6     5 S   O    _O__     4     1.23138   121.28338     0.02798
    7     3 S   CT   _CB_     5     1.55529   111.73708    53.33900
    8     7 S   HC   _HB_    11     1.09000   109.49997    62.67015
    9     7 S   CT   _CG1     6     1.54269   111.26446   -62.01266
   10     9 S   HC   HG12    12     1.09000   109.49999   -60.11986
   11     9 S   HC   HG13    13     1.09000   109.49994    59.88019
   12     7 S   CT   _CG2     7     1.53912   111.06648   173.30455
   13    12 S   HC   HG21    14     1.09000   109.49998  -180.00000
   14    12 S   HC   HG22    15     1.09000   109.50001   -59.99998
   15    12 S   HC   HG23    16     1.09000   109.49994    60.00003
   16     9 S   CT   _CD1     8     1.53712   118.17504   179.88131
   17    16 S   HC   HD11    17     1.09000   109.49993   180.00000
   18    16 S   HC   HD12    18     1.09000   109.50002   -59.99998
   19    16 S   HC   HD13    19     1.09000   109.49998    60.00004
   9   4  13   6   5   1  12   8  10   6   5   4   2   1   1   3
   2   1   1
    3     5     6     7     9    12     2     4     8  
    4     3     5     7  
    5     6     7     9    12    16     4     8    10    11    13    14    15  
    8     5     6     7     9    12  
    6     7     9    12     8  
    7  
    9    12    16     8    10    11    13    14    15    17    18    19  
   10    11    13    14    15     9    12    16  
   12    16    10    11    13    14    15    17    18    19  
   11    17    18    19    12    16  
   17    18    19    12    16  
   16    13    14    15  
   14    15  
   15  
    0  
   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  -0.0600   1.9750   1.7500   0.000085900  -0.754493700
    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  -0.1800   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     9   268.000  1.529
    7    12   268.000  1.529
    7     8   340.000  1.090
    9    16   268.000  1.529
    9    10   340.000  1.090
    9    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     9    58.35000  112.70000
    3     7    12    58.35000  112.70000
    3     7     8    37.50000  110.70000
    7     3     5    63.00000  111.10000
    7     9    16    58.35000  112.70000
    7     9    10    37.50000  110.70000
    7     9    11    37.50000  110.70000
    7    12    13    37.50000  110.70000
    7    12    14    37.50000  110.70000
    7    12    15    37.50000  110.70000
    9    16    17    37.50000  110.70000
    9    16    18    37.50000  110.70000
    9    16    19    37.50000  110.70000
   12     7     9    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     9    37.50000  110.70000
    8     7    12    37.50000  110.70000
   10     9    16    37.50000  110.70000
   11     9    16    37.50000  110.70000
   11     9    10    33.00000  107.80000
   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     9   1.32350  1.0 1.0
    1     3     7     9   0.47700 -1.0 2.0
    1     3     7     9   0.26100  1.0 3.0
    1     3     7    12   1.32350  1.0 1.0
    1     3     7    12   0.47700 -1.0 2.0
    1     3     7    12   0.26100  1.0 3.0
    1     3     7     8   0.23200  1.0 3.0
    3     7     9    16   0.65000  1.0 1.0
    3     7     9    16  -0.02500 -1.0 2.0
    3     7     9    16   0.10000  1.0 3.0
    3     7     9    10   0.15000  1.0 3.0
    3     7     9    11   0.15000  1.0 3.0
    3     7    12    13   0.15000  1.0 3.0
    3     7    12    14   0.15000  1.0 3.0
    3     7    12    15   0.15000  1.0 3.0
    5     3     7     9   0.33900  1.0 1.0
    5     3     7     9   0.63800 -1.0 2.0
    5     3     7    12   0.33900  1.0 1.0
    5     3     7    12   0.63800 -1.0 2.0
    5     3     7     8  -0.03800  1.0 3.0
    7     3     5     6   0.00000  1.0 1.0
    7     9    16    17   0.15000  1.0 3.0
    7     9    16    18   0.15000  1.0 3.0
    7     9    16    19   0.15000  1.0 3.0
    9     7    12    13   0.15000  1.0 3.0
    9     7    12    14   0.15000  1.0 3.0
    9     7    12    15   0.15000  1.0 3.0
   12     7     9    16   0.65000  1.0 1.0
   12     7     9    16  -0.02500 -1.0 2.0
   12     7     9    16   0.10000  1.0 3.0
   12     7     9    10   0.15000  1.0 3.0
   12     7     9    11   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     9   0.15000  1.0 3.0
    4     3     7    12   0.15000  1.0 3.0
    4     3     7     8   0.15000  1.0 3.0
    8     7     9    16   0.15000  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    12    13   0.15000  1.0 3.0
    8     7    12    14   0.15000  1.0 3.0
    8     7    12    15   0.15000  1.0 3.0
   10     9    16    17   0.15000  1.0 3.0
   10     9    16    18   0.15000  1.0 3.0
   10     9    16    19   0.15000  1.0 3.0
   11     9    16    17   0.15000  1.0 3.0
   11     9    16    18   0.15000  1.0 3.0
   11     9    16    19   0.15000  1.0 3.0
IPHI
END
