* LIGAND DATABASE FILE (OPLS2001)
*
GLN      17    16     26     36      76
    1     0 M   N    _N__     1     1.33000   115.33319   180.00000
    2     1 S   H    _H__    10     1.01000   119.99998     0.02798
    3     1 M   CT1  _CA_     2     1.45673   122.69156   180.00000
    4     3 S   HC   _HA_    11     1.09000   109.50006   -53.87899
    5     3 M   C    _C__     3     1.53608   109.05392  -180.00000
    6     5 S   O    _O__     4     1.23112   121.22876    -0.02798
    7     3 S   CT   _CB_     5     1.54355   111.36669    53.87912
    8     7 S   HC   _HB2    12     1.09000   109.49999   -59.98972
    9     7 S   HC   _HB3    13     1.09000   109.49994    60.01030
   10     7 S   CT   _CG_     6     1.53809   117.88312  -179.98022
   11    10 S   HC   _HG2    14     1.09000   109.50004   -60.00684
   12    10 S   HC   _HG3    15     1.09000   109.50000    59.99316
   13    10 S   C    _CD_     7     1.52174   114.81464   179.98022
   14    13 S   O    _OE1     8     1.22633   121.21789    89.97099
   15    13 S   N    _NE2     9     1.32926   117.09707   -89.64411
   16    15 S   H    HE21    16     1.01000   120.00002   180.00000
   17    15 S   H    HE22    17     1.01000   120.00001    -0.02798
   9   4  10   6   5   1   8   5   4   7   4   3   4   3   2   1
   1
    3     5     6     7    10     2     4     8     9  
    4     3     5     7  
    5     6     7    10    13     4     8     9    11    12  
    8     9     5     6     7    10  
    6     7    10     8     9  
    7  
   10    13    14    15     8     9    11    12  
    9    11    12    10    13  
   11    12    10    13  
   13    14    15    11    12    16    17  
   12    13    14    15  
   13    14    15  
   14    15    16    17  
   15    16    17  
   16    17  
   17  
    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  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
    8   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    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   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
   14   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
   15   3.2500   0.1700  -0.7600   1.9200   1.7000   0.168599800  -5.228863800
   16   0.5000   0.0300   0.3800   0.9960   0.8600   0.079817800  -1.129220000
   17   0.5000   0.0300   0.3800   0.9960   0.8600   0.079817800  -1.129220000
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    10   268.000  1.529
    7     8   340.000  1.090
    7     9   340.000  1.090
   10    13   317.000  1.522
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    14   570.000  1.229
   13    15   490.000  1.335
   15    16   434.000  1.010
   15    17   434.000  1.010
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    10    58.35000  112.70000
    3     7     8    37.50000  110.70000
    3     7     9    37.50000  110.70000
    7     3     5    63.00000  111.10000
    7    10    13    63.00000  111.10000
    7    10    11    37.50000  110.70000
    7    10    12    37.50000  110.70000
   10    13    14    80.00000  120.40000
   10    13    15    70.00000  116.60000
   13    15    16    35.00000  119.80000
   13    15    17    35.00000  119.80000
   15    13    14    80.00000  122.90000
    2     1     3    38.00000  118.40000
    4     3     5    35.00000  109.50000
    4     3     7    37.50000  110.70000
    8     7    10    37.50000  110.70000
    9     7    10    37.50000  110.70000
    9     7     8    33.00000  107.80000
   11    10    13    35.00000  109.50000
   12    10    13    35.00000  109.50000
   12    10    11    33.00000  107.80000
   17    15    16    35.00000  120.00000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     7    10   0.58350  1.0 1.0
    1     3     7    10  -0.26300 -1.0 2.0
    1     3     7    10   0.40250  1.0 3.0
    1     3     7     8   0.23200  1.0 3.0
    1     3     7     9   0.23200  1.0 3.0
    3     7    10    13  -1.03000  1.0 1.0
    3     7    10    13  -0.15650 -1.0 2.0
    3     7    10    13   0.15750  1.0 3.0
    3     7    10    11   0.15000  1.0 3.0
    3     7    10    12   0.15000  1.0 3.0
    5     3     7    10  -1.34600  1.0 1.0
    5     3     7    10   0.41800 -1.0 2.0
    5     3     7     8  -0.03800  1.0 3.0
    5     3     7     9  -0.03800  1.0 3.0
    7     3     5     6   0.00000  1.0 1.0
    7    10    13    14   0.58300 -1.0 2.0
    7    10    13    15  -0.14500  1.0 1.0
    7    10    13    15   1.31050 -1.0 2.0
    7    10    13    15  -0.88900  1.0 3.0
   10    13    15    16   2.45000 -1.0 2.0
   10    13    15    17   2.45000 -1.0 2.0
   14    13    15    16   2.45000 -1.0 2.0
   14    13    15    17   2.45000 -1.0 2.0
    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    10   0.15000  1.0 3.0
    4     3     7     8   0.15000  1.0 3.0
    4     3     7     9   0.15000  1.0 3.0
    8     7    10    13  -0.05000  1.0 3.0
    8     7    10    11   0.15000  1.0 3.0
    8     7    10    12   0.15000  1.0 3.0
    9     7    10    13  -0.05000  1.0 3.0
    9     7    10    11   0.15000  1.0 3.0
    9     7    10    12   0.15000  1.0 3.0
   11    10    13    14   0.00000  1.0 1.0
   11    10    13    15   0.00000  1.0 1.0
   12    10    13    14   0.00000  1.0 1.0
   12    10    13    15   0.00000  1.0 1.0
IPHI
   10    15    13    14  10.50000 -1.0 2.0
   17    13    15    16   1.00000 -1.0 2.0
END
