* LIGAND DATABASE FILE (OPLS2001)
*
LEUE     20    19     34     46      98
    1     0 M   N    _N__     2     1.38000   116.21697  -180.00000
    2     1 S   H    _H__     1     1.01310   120.07393    -0.02798
    3     1 M   CT1  _CA_     3     1.45103   124.00644   180.00000
    4     3 S   HC   _HA_    11     1.11300   107.63109   -64.42662
    5     3 M   CO3  _C__     4     1.52639   107.27478   180.00000
    6     5 S   O2   _O__     5     1.23216   119.70728    -0.00000
    7     5 S   O2   _OXT    10     1.33052   116.21705   180.00000
    8     3 S   CT   _CB_     6     1.55305   112.30187    53.85905
    9     8 S   HC   _HB2    12     1.11300   106.37171   -58.24890
   10     8 S   HC   _HB3    13     1.11300   106.37165    58.31113
   11     8 S   CT   _CG_     7     1.54845   121.61062  -179.96574
   12    11 S   HC   _HG_    14     1.11300   107.73393   -62.41188
   13    11 S   CT   _CD1     8     1.52690   112.24172    56.03074
   14    13 S   HC   HD11    15     1.11300   110.00000  -179.98022
   15    13 S   HC   HD12    16     1.11300   109.45561   -59.70244
   16    13 S   HC   HD13    17     1.11300   109.45573    59.70245
   17    11 S   CT   _CD2     9     1.52856   110.74373  -179.98022
   18    17 S   HC   HD21    18     1.11300   109.99993   179.98022
   19    17 S   HC   HD22    19     1.11300   109.45561   -59.70243
   20    17 S   HC   HD23    20     1.11300   109.45572    59.70244
  10   4  11   7   6   2   1  12   5   4   9   8   7   3   2   1
   3   2   1   1
    3     5     6     8    11     7     4     9    10     2  
    3     5     8     4  
    5     6     8    11    13    17     7     4     9    10    12  
    9    10     5     6     7     8    11  
    6     8    11     7     9    10  
    8     7  
    8  
   11    13    17     9    10    12    14    15    16    18    19    20  
   10    12    11    13    17  
   12    11    13    17  
   13    17    12    14    15    16    18    19    20  
   14    15    16    18    19    20    13    17  
   17    14    15    16    18    19    20  
   15    16    17  
   16    17  
   17  
   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  -0.1200   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  -0.0600   1.9750   1.7500   0.000085900  -0.754493700
   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    11   268.000  1.529
    8     9   340.000  1.090
    8    10   340.000  1.090
   11    13   268.000  1.529
   11    17   268.000  1.529
   11    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    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    13    58.35000  112.70000
    8    11    17    58.35000  112.70000
    8    11    12    37.50000  110.70000
   11    13    14    37.50000  110.70000
   11    13    15    37.50000  110.70000
   11    13    16    37.50000  110.70000
   11    17    18    37.50000  110.70000
   11    17    19    37.50000  110.70000
   11    17    20    37.50000  110.70000
   17    11    13    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    11    37.50000  110.70000
   10     8    11    37.50000  110.70000
   10     8     9    33.00000  107.80000
   12    11    13    37.50000  110.70000
   12    11    17    37.50000  110.70000
   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    11   0.26400  1.0 1.0
    1     3     8    11   0.16150 -1.0 2.0
    1     3     8    11   0.25850  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    13   0.65000  1.0 1.0
    3     8    11    13  -0.02500 -1.0 2.0
    3     8    11    13   0.10000  1.0 3.0
    3     8    11    17   0.65000  1.0 1.0
    3     8    11    17  -0.02500 -1.0 2.0
    3     8    11    17   0.10000  1.0 3.0
    3     8    11    12   0.15000  1.0 3.0
    5     3     8    11  -0.45800  1.0 1.0
    5     3     8    11   0.20550 -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    13    14   0.15000  1.0 3.0
    8    11    13    15   0.15000  1.0 3.0
    8    11    13    16   0.15000  1.0 3.0
    8    11    17    18   0.15000  1.0 3.0
    8    11    17    19   0.15000  1.0 3.0
    8    11    17    20   0.15000  1.0 3.0
   13    11    17    18   0.15000  1.0 3.0
   13    11    17    19   0.15000  1.0 3.0
   13    11    17    20   0.15000  1.0 3.0
   17    11    13    14   0.15000  1.0 3.0
   17    11    13    15   0.15000  1.0 3.0
   17    11    13    16   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    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    13   0.15000  1.0 3.0
    9     8    11    17   0.15000  1.0 3.0
    9     8    11    12   0.15000  1.0 3.0
   10     8    11    13   0.15000  1.0 3.0
   10     8    11    17   0.15000  1.0 3.0
   10     8    11    12   0.15000  1.0 3.0
   12    11    13    14   0.15000  1.0 3.0
   12    11    13    15   0.15000  1.0 3.0
   12    11    13    16   0.15000  1.0 3.0
   12    11    17    18   0.15000  1.0 3.0
   12    11    17    19   0.15000  1.0 3.0
   12    11    17    20   0.15000  1.0 3.0
IPHI
    7     3     5     6  10.50000 -1.0 2.0
END
