* LIGAND DATABASE FILE (OPLS2001)
*
GLNB     19    18     31     42      89
    1     0 M   N3   _N__     1    26.10280   110.93546  -156.11842
    2     1 S   H    _H1_    17     1.01000    88.73986  -164.19705
    3     1 S   H    _H2_    18     1.01000   159.09402   -13.09880
    4     1 S   H    _H3_    19     1.01000    72.20037    84.90275
    5     1 M   CT1  _CA_     2     1.45673    52.72613   -48.32717
    6     5 S   HC   _HA_    12     1.11300   107.53000  -136.29933
    7     5 M   C    _C__     3     1.53608   109.05402   107.38720
    8     7 S   O    _O__     4     1.23112   121.22864    -0.00000
    9     5 S   CT   _CB_     5     1.54355   111.36670   -18.73372
   10     9 S   HC   _HB2    13     1.11300   107.34490   -58.75139
   11     9 S   HC   _HB3    14     1.11300   107.34490    58.77189
   12     9 S   CT   _CG_     6     1.53809   117.88317  -180.00000
   13    12 S   HC   _HG2    15     1.11300   108.13580   -59.18921
   14    12 S   HC   _HG3    16     1.11300   108.13587    59.17537
   15    12 S   C    _CD_     7     1.52174   114.81462   179.98022
   16    15 S   O    _OE1     8     1.22633   121.21778    89.97116
   17    15 S   N    _NE2     9     1.32926   117.09714   -89.64416
   18    17 S   H    HE21    10     1.00917   118.53252  -179.76510
   19    17 S   H    HE22    11     1.00818   120.41390    -0.42750
  11   6   5   4  10   6   5   1   8   5   4   7   4   3   4   3
   2   1   1
    5     7     8     9    12     6    10    11     2     3     4  
    3     4     5     6     7     9  
    4     5     6     7     9  
    5     6     7     9  
    7     8     9    12    15     6    10    11    13    14  
   10    11     7     8     9    12  
    8     9    12    10    11  
    9  
   12    15    16    17    10    11    13    14  
   11    13    14    12    15  
   13    14    12    15  
   15    16    17    18    19    13    14  
   14    15    16    17  
   15    16    17  
   16    17    18    19  
   17    18    19  
   18    19  
   19  
    0  
NBON
    1   3.2500   0.1700  -0.3000   2.1000   1.6250  -0.100907100   4.805719700
    2   0.5000   0.0300   0.3300   0.9960   0.8600   0.079817800  -1.129220000
    3   0.5000   0.0300   0.3300   0.9960   0.8600   0.079817800  -1.129220000
    4   0.5000   0.0300   0.3300   0.9960   0.8600   0.079817800  -1.129220000
    5   3.5000   0.0660   0.2500   1.9750   1.7500   0.000085900  -0.754493700
    6   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    7   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
    8   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
    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  -0.1200   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   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
   16   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
   17   3.2500   0.1700  -0.7600   1.9200   1.7000   0.168599800  -5.228863800
   18   0.5000   0.0300   0.3800   0.9960   0.8600   0.079817800  -1.129220000
   19   0.5000   0.0300   0.3800   0.9960   0.8600   0.079817800  -1.129220000
BOND
    1     5   367.000  1.471
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    5     7   317.000  1.522
    5     9   268.000  1.529
    5     6   340.000  1.090
    7     8   570.000  1.229
    9    12   268.000  1.529
    9    10   340.000  1.090
    9    11   340.000  1.090
   12    15   317.000  1.522
   12    13   340.000  1.090
   12    14   340.000  1.090
   15    16   570.000  1.229
   15    17   490.000  1.335
   17    18   434.000  1.010
   17    19   434.000  1.010
THET
    1     5     7    80.00000  111.20000
    1     5     9    80.00000  111.20000
    1     5     6    35.00000  109.50000
    5     7     8    80.00000  120.40000
    5     9    12    58.35000  112.70000
    5     9    10    37.50000  110.70000
    5     9    11    37.50000  110.70000
    9     5     7    63.00000  111.10000
    9    12    15    63.00000  111.10000
    9    12    13    37.50000  110.70000
    9    12    14    37.50000  110.70000
   12    15    16    80.00000  120.40000
   12    15    17    70.00000  116.60000
   15    17    18    35.00000  119.80000
   15    17    19    35.00000  119.80000
   17    15    16    80.00000  122.90000
   19    17    18    35.00000  120.00000
    6     5     7    35.00000  109.50000
    6     5     9    37.50000  110.70000
   10     9    12    37.50000  110.70000
   11     9    12    37.50000  110.70000
   11     9    10    33.00000  107.80000
   13    12    15    35.00000  109.50000
   14    12    15    35.00000  109.50000
   14    12    13    33.00000  107.80000
    2     1     5    35.00000  109.50000
    3     1     5    35.00000  109.50000
    3     1     2    35.00000  109.50000
    4     1     5    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
PHI
    1     5     7     8   0.00000  1.0 1.0
    1     5     9    12   0.58350  1.0 1.0
    1     5     9    12  -0.26300 -1.0 2.0
    1     5     9    12   0.40250  1.0 3.0
    1     5     9    10   0.23200  1.0 3.0
    1     5     9    11   0.23200  1.0 3.0
    5     9    12    15  -1.03000  1.0 1.0
    5     9    12    15  -0.15650 -1.0 2.0
    5     9    12    15   0.15750  1.0 3.0
    5     9    12    13   0.15000  1.0 3.0
    5     9    12    14   0.15000  1.0 3.0
    7     5     9    12  -1.34600  1.0 1.0
    7     5     9    12   0.41800 -1.0 2.0
    7     5     9    10  -0.03800  1.0 3.0
    7     5     9    11  -0.03800  1.0 3.0
    9     5     7     8   0.00000  1.0 1.0
    9    12    15    16   0.58300 -1.0 2.0
    9    12    15    17  -0.14500  1.0 1.0
    9    12    15    17   1.31050 -1.0 2.0
    9    12    15    17  -0.88900  1.0 3.0
   12    15    17    18   2.45000 -1.0 2.0
   12    15    17    19   2.45000 -1.0 2.0
   16    15    17    18   2.45000 -1.0 2.0
   16    15    17    19   2.45000 -1.0 2.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     9    12   0.15000  1.0 3.0
    6     5     9    10   0.15000  1.0 3.0
    6     5     9    11   0.15000  1.0 3.0
   10     9    12    15  -0.05000  1.0 3.0
   10     9    12    13   0.15000  1.0 3.0
   10     9    12    14   0.15000  1.0 3.0
   11     9    12    15  -0.05000  1.0 3.0
   11     9    12    13   0.15000  1.0 3.0
   11     9    12    14   0.15000  1.0 3.0
   13    12    15    16   0.00000  1.0 1.0
   13    12    15    17   0.00000  1.0 1.0
   14    12    15    16   0.00000  1.0 1.0
   14    12    15    17   0.00000  1.0 1.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5     9   0.17350  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5     9   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5     9   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
IPHI
   12    17    15    16  10.50000 -1.0 2.0
   19    15    17    18   1.00000 -1.0 2.0
END
