* LIGAND DATABASE FILE (OPLS2001)
*
ILEE     20    19     34     46      98
    1     0 M   N    _N__     2     1.38000   115.36686  -180.00000
    2     1 S   H    _H__     1     1.00968   118.72847    -0.00000
    3     1 M   CT1  _CA_     3     1.46261   122.78219  -180.00000
    4     3 S   HC   _HA_    11     1.11300   107.38443   -64.16939
    5     3 M   CO3  _C__     4     1.53713   108.60148   179.98022
    6     5 S   O2   _O__     5     1.23138   121.28347     0.00000
    7     5 S   O2   _OXT    10     1.34000   115.36688  -179.98022
    8     3 S   CT   _CB_     6     1.55529   111.73715    53.33878
    9     8 S   HC   _HB_    12     1.11300   107.64323    55.70165
   10     8 S   CT   _CG1     7     1.54269   111.26435   -62.01265
   11    10 S   HC   HG12    13     1.11300   107.26938   -58.84274
   12    10 S   HC   HG13    14     1.11300   107.26920    58.60311
   13     8 S   CT   _CG2     8     1.53912   111.06642   173.30461
   14    13 S   HC   HG21    15     1.11300   109.99988  -180.00000
   15    13 S   HC   HG22    16     1.11300   109.45562   -59.70234
   16    13 S   HC   HG23    17     1.11300   109.45562    59.70242
   17    10 S   CT   _CD1     9     1.53712   118.17495   179.87967
   18    17 S   HC   HD11    18     1.11300   110.00004  -180.00000
   19    17 S   HC   HD12    19     1.11300   109.45576   -59.70238
   20    17 S   HC   HD13    20     1.11300   109.45564    59.70247
  10   4  14   7   6   2   1  12   8  10   6   5   4   2   1   1
   3   2   1   1
    3     5     6     8    10    13     7     4     9     2  
    3     5     8     4  
    5     6     8    10    13    17     7     4     9    11    12    14    15    16  
    9     5     6     7     8    10    13  
    6     8    10    13     7     9  
    8     7  
    8  
   10    13    17     9    11    12    14    15    16    18    19    20  
   11    12    14    15    16    10    13    17  
   13    17    11    12    14    15    16    18    19    20  
   12    18    19    20    13    17  
   18    19    20    13    17  
   17    14    15    16  
   15    16  
   16  
    0  
   18    19    20  
   19    20  
   20  
    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  -0.0600   1.9750   1.7500   0.000085900  -0.754493700
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   10   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   13   3.5000   0.0660  -0.1800   1.9750   1.7500   0.000085900  -0.754493700
   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   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   17   3.5000   0.0660  -0.1800   1.9750   1.7500   0.000085900  -0.754493700
   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
   20   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
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    10   268.000  1.529
    8    13   268.000  1.529
    8     9   340.000  1.090
   10    17   268.000  1.529
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   340.000  1.090
   17    18   340.000  1.090
   17    19   340.000  1.090
   17    20   340.000  1.090
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    10    58.35000  112.70000
    3     8    13    58.35000  112.70000
    3     8     9    37.50000  110.70000
    8     3     5    63.00000  111.10000
    8    10    17    58.35000  112.70000
    8    10    11    37.50000  110.70000
    8    10    12    37.50000  110.70000
    8    13    14    37.50000  110.70000
    8    13    15    37.50000  110.70000
    8    13    16    37.50000  110.70000
   10    17    18    37.50000  110.70000
   10    17    19    37.50000  110.70000
   10    17    20    37.50000  110.70000
   13     8    10    58.35000  112.70000
    7     5     6    80.00000  126.00000
    4     3     5    35.00000  109.50000
    4     3     8    37.50000  110.70000
    9     8    10    37.50000  110.70000
    9     8    13    37.50000  110.70000
   11    10    17    37.50000  110.70000
   12    10    17    37.50000  110.70000
   12    10    11    33.00000  107.80000
   15    13    14    33.00000  107.80000
   16    13    14    33.00000  107.80000
   16    13    15    33.00000  107.80000
   19    17    18    33.00000  107.80000
   20    17    18    33.00000  107.80000
   20    17    19    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    10   1.32350  1.0 1.0
    1     3     8    10   0.47700 -1.0 2.0
    1     3     8    10   0.26100  1.0 3.0
    1     3     8    13   1.32350  1.0 1.0
    1     3     8    13   0.47700 -1.0 2.0
    1     3     8    13   0.26100  1.0 3.0
    1     3     8     9   0.23200  1.0 3.0
    3     8    10    17   0.65000  1.0 1.0
    3     8    10    17  -0.02500 -1.0 2.0
    3     8    10    17   0.10000  1.0 3.0
    3     8    10    11   0.15000  1.0 3.0
    3     8    10    12   0.15000  1.0 3.0
    3     8    13    14   0.15000  1.0 3.0
    3     8    13    15   0.15000  1.0 3.0
    3     8    13    16   0.15000  1.0 3.0
    5     3     8    10   0.33900  1.0 1.0
    5     3     8    10   0.63800 -1.0 2.0
    5     3     8    13   0.33900  1.0 1.0
    5     3     8    13   0.63800 -1.0 2.0
    5     3     8     9  -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    10    17    18   0.15000  1.0 3.0
    8    10    17    19   0.15000  1.0 3.0
    8    10    17    20   0.15000  1.0 3.0
   10     8    13    14   0.15000  1.0 3.0
   10     8    13    15   0.15000  1.0 3.0
   10     8    13    16   0.15000  1.0 3.0
   13     8    10    17   0.65000  1.0 1.0
   13     8    10    17  -0.02500 -1.0 2.0
   13     8    10    17   0.10000  1.0 3.0
   13     8    10    11   0.15000  1.0 3.0
   13     8    10    12   0.15000  1.0 3.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     5     7   0.00000  1.0 1.0
    4     3     8    10   0.15000  1.0 3.0
    4     3     8    13   0.15000  1.0 3.0
    4     3     8     9   0.15000  1.0 3.0
    9     8    10    17   0.15000  1.0 3.0
    9     8    10    11   0.15000  1.0 3.0
    9     8    10    12   0.15000  1.0 3.0
    9     8    13    14   0.15000  1.0 3.0
    9     8    13    15   0.15000  1.0 3.0
    9     8    13    16   0.15000  1.0 3.0
   11    10    17    18   0.15000  1.0 3.0
   11    10    17    19   0.15000  1.0 3.0
   11    10    17    20   0.15000  1.0 3.0
   12    10    17    18   0.15000  1.0 3.0
   12    10    17    19   0.15000  1.0 3.0
   12    10    17    20   0.15000  1.0 3.0
IPHI
    7     3     5     6  10.50000 -1.0 2.0
END
