* LIGAND DATABASE FILE (OPLS2001)
*
GLNE     18    17     28     40      82
    1     0 M   N    _N__     2     1.38000   115.40390   180.00000
    2     1 S   H    _H__     1     1.01208   118.04292     0.00000
    3     1 M   CT1  _CA_     3     1.45673   122.69154  -180.00000
    4     3 S   HC   _HA_    14     1.11300   107.52994   -63.68666
    5     3 M   CO3  _C__     4     1.53608   109.05394  -179.98022
    6     5 S   O2   _O__     5     1.23112   121.22865     0.01978
    7     5 S   O2   _OXT    13     1.33981   115.40386  -180.00000
    8     3 S   CT   _CB_     6     1.54355   111.36670    53.87912
    9     8 S   HC   _HB2    15     1.11300   107.34488   -58.75148
   10     8 S   HC   _HB3    16     1.11300   107.34491    58.77187
   11     8 S   CT   _CG_     7     1.53809   117.88312  -180.00000
   12    11 S   HC   _HG2    17     1.11300   108.13582   -59.18926
   13    11 S   HC   _HG3    18     1.11300   108.13588    59.17540
   14    11 S   C    _CD_     8     1.52174   114.81457   180.00000
   15    14 S   O    _OE1     9     1.22633   121.21769    89.97120
   16    14 S   N    _NE2    10     1.32926   117.09712   -89.64414
   17    16 S   H    HE21    11     1.00917   118.53246  -179.76593
   18    16 S   H    HE22    12     1.00818   120.41396    -0.42704
  10   4  11   7   6   2   1   8   5   4   7   4   3   4   3   2
   1   1
    3     5     6     8    11     7     4     9    10     2  
    3     5     8     4  
    5     6     8    11    14     7     4     9    10    12    13  
    9    10     5     6     7     8    11  
    6     8    11     7     9    10  
    8     7  
    8  
   11    14    15    16     9    10    12    13  
   10    12    13    11    14  
   12    13    11    14  
   14    15    16    17    18    12    13  
   13    14    15    16  
   14    15    16  
   15    16    17    18  
   16    17    18  
   17    18  
   18  
    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  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
   12   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   13   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   14   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
   15   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
   16   3.2500   0.1700  -0.7600   1.9200   1.7000   0.168599800  -5.228863800
   17   0.5000   0.0300   0.3800   0.9960   0.8600   0.079817800  -1.129220000
   18   0.5000   0.0300   0.3800   0.9960   0.8600   0.079817800  -1.129220000
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    14   317.000  1.522
   11    12   340.000  1.090
   11    13   340.000  1.090
   14    15   570.000  1.229
   14    16   490.000  1.335
   16    17   434.000  1.010
   16    18   434.000  1.010
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    14    63.00000  111.10000
    8    11    12    37.50000  110.70000
    8    11    13    37.50000  110.70000
   11    14    15    80.00000  120.40000
   11    14    16    70.00000  116.60000
   14    16    17    35.00000  119.80000
   14    16    18    35.00000  119.80000
   16    14    15    80.00000  122.90000
   18    16    17    35.00000  120.00000
    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    14    35.00000  109.50000
   13    11    14    35.00000  109.50000
   13    11    12    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   0.58350  1.0 1.0
    1     3     8    11  -0.26300 -1.0 2.0
    1     3     8    11   0.40250  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    14  -1.03000  1.0 1.0
    3     8    11    14  -0.15650 -1.0 2.0
    3     8    11    14   0.15750  1.0 3.0
    3     8    11    12   0.15000  1.0 3.0
    3     8    11    13   0.15000  1.0 3.0
    5     3     8    11  -1.34600  1.0 1.0
    5     3     8    11   0.41800 -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    14    15   0.58300 -1.0 2.0
    8    11    14    16  -0.14500  1.0 1.0
    8    11    14    16   1.31050 -1.0 2.0
    8    11    14    16  -0.88900  1.0 3.0
   11    14    16    17   2.45000 -1.0 2.0
   11    14    16    18   2.45000 -1.0 2.0
   15    14    16    17   2.45000 -1.0 2.0
   15    14    16    18   2.45000 -1.0 2.0
    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    14  -0.05000  1.0 3.0
    9     8    11    12   0.15000  1.0 3.0
    9     8    11    13   0.15000  1.0 3.0
   10     8    11    14  -0.05000  1.0 3.0
   10     8    11    12   0.15000  1.0 3.0
   10     8    11    13   0.15000  1.0 3.0
   12    11    14    15   0.00000  1.0 1.0
   12    11    14    16   0.00000  1.0 1.0
   13    11    14    15   0.00000  1.0 1.0
   13    11    14    16   0.00000  1.0 1.0
IPHI
    7     3     5     6  10.50000 -1.0 2.0
   11    16    14    15  10.50000 -1.0 2.0
   18    14    16    17   1.00000 -1.0 2.0
END
