* LIGAND DATABASE FILE (OPLS2001)
*
ASNE     15    14     22     31      64
    1     0 M   N    _N__     2     1.38000   115.30072  -179.98022
    2     1 S   H    _H__     1     1.00977   118.35113     0.00000
    3     1 M   CT1  _CA_     3     1.46033   122.65560  -180.00000
    4     3 S   HC   _HA_    13     1.11300   107.59929   -63.54841
    5     3 M   CO3  _C__     4     1.53436   109.08986  -180.00000
    6     5 S   O2   _O__     5     1.22793   121.40875     0.02798
    7     5 S   O2   _OXT    12     1.34190   115.30074  -180.00000
    8     3 S   CT   _CB_     6     1.54120   110.81730    53.83629
    9     8 S   HC   _HB2    14     1.11300   107.66962   -58.94362
   10     8 S   HC   _HB3    15     1.11300   107.66960    58.91852
   11     8 S   C    _CG_     7     1.52818   116.62796   180.00000
   12    11 S   O    _OD1     8     1.22492   121.78337    89.99640
   13    11 S   N    _ND2     9     1.33136   116.90057   -92.18675
   14    13 S   H    HD21    10     1.00934   117.70861  -179.30283
   15    13 S   H    HD22    11     1.00851   121.28490    -2.14220
  10   4  10   7   6   2   1   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    12    13     7     4     9    10  
    9    10     5     6     7     8    11  
    6     8    11     7     9    10  
    8     7  
    8  
   11    12    13    14    15     9    10  
   10    11    12    13  
   11    12    13  
   12    13    14    15  
   13    14    15  
   14    15  
   15  
    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   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
   12   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
   13   3.2500   0.1700  -0.7600   1.9200   1.7000   0.168599800  -5.228863800
   14   0.5000   0.0300   0.3800   0.9960   0.8600   0.079817800  -1.129220000
   15   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   317.000  1.522
    8     9   340.000  1.090
    8    10   340.000  1.090
   11    12   570.000  1.229
   11    13   490.000  1.335
   13    14   434.000  1.010
   13    15   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    63.00000  111.10000
    3     8     9    37.50000  110.70000
    3     8    10    37.50000  110.70000
    8     3     5    63.00000  111.10000
    8    11    12    80.00000  120.40000
    8    11    13    70.00000  116.60000
   11    13    14    35.00000  119.80000
   11    13    15    35.00000  119.80000
   13    11    12    80.00000  122.90000
   15    13    14    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    35.00000  109.50000
   10     8    11    35.00000  109.50000
   10     8     9    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  -1.73350  1.0 1.0
    1     3     8    11  -0.33850 -1.0 2.0
    1     3     8    11   0.73250  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    12   0.58300 -1.0 2.0
    3     8    11    13   0.27300  1.0 1.0
    3     8    11    13  -1.06350 -1.0 2.0
    3     8    11    13  -0.41600  1.0 3.0
    5     3     8    11   0.52250  1.0 1.0
    5     3     8    11  -0.80150 -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   2.45000 -1.0 2.0
    8    11    13    15   2.45000 -1.0 2.0
   12    11    13    14   2.45000 -1.0 2.0
   12    11    13    15   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    12   0.00000  1.0 1.0
    9     8    11    13   0.00000  1.0 1.0
   10     8    11    12   0.00000  1.0 1.0
   10     8    11    13   0.00000  1.0 1.0
IPHI
    7     3     5     6  10.50000 -1.0 2.0
    8    13    11    12  10.50000 -1.0 2.0
   15    11    13    14   1.00000 -1.0 2.0
END
