* LIGAND DATABASE FILE (OPLS2001)
*
ASNZ     17    16     27     37      77
    1     0 M   N3   _N__     1    15.82875    45.24492   -87.84243
    2     1 S   H    _H1_    15     1.01025    19.19891  -159.06766
    3     1 S   H    _H2_    16     1.01059   119.13782   -95.49477
    4     1 S   H    _H3_    17     1.00995   116.82134   129.37779
    5     1 M   CT   _CA_     2     1.45964    90.34688    17.18060
    6     5 S   HC   _HA_    12     1.11384   107.61576   -64.80556
    7     5 M   C    _C__     3     1.53366   109.13059   178.72666
    8     7 S   O2   _O__     4     1.22779   121.40491     0.01978
    9     7 S   O2   _OXT     9     1.36462   115.34530  -179.96574
   10     5 S   CT   _CB_     5     1.54152   110.79159    52.55399
   11    10 S   HC   _HB2    13     1.11256   107.69536   -58.93516
   12    10 S   HC   _HB3    14     1.11206   107.68139    58.95907
   13    10 S   C    _CG_     6     1.52836   116.62262  -179.98022
   14    13 S   O    _OD1     7     1.22502   121.83942    89.97510
   15    13 S   N    _ND2     8     1.33161   116.89117   -92.20047
   16    15 S   H    HD21    10     1.00967   117.71403  -179.32334
   17    15 S   H    HD22    11     1.00829   121.25459    -2.10180
  12   6   5   4  10   7   6   2   1   7   4   3   4   3   2   1
   1
    5     7     8    10    13     9     6    11    12     2     3     4  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    7     8    10    13    14    15     9     6    11    12  
   11    12     7     8     9    10    13  
    8    10    13     9    11    12  
   10     9  
   10  
   13    14    15    16    17    11    12  
   12    13    14    15  
   13    14    15  
   14    15    16    17  
   15    16    17  
   16    17  
   17  
    0  
NBON
    1   3.2500   0.1700  -0.3520   2.1000   1.6250  -0.100907100   4.805719700
    2   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    3   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    4   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    5   3.5000   0.0660   0.0450   1.9750   1.7500   0.000085900  -0.754493700
    6   2.5000   0.0300   0.0740   1.4250   1.2500   0.008394800   0.285390400
    7   3.7500   0.1050   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
    8   2.9600   0.2100  -0.7090   1.6780   1.4800  -0.350477400  15.005156000
    9   2.9600   0.2100  -0.7090   1.6780   1.4800  -0.350477400  15.005156000
   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     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    10   268.000  1.529
    5     6   340.000  1.090
    7     8   656.000  1.250
    7     9   656.000  1.250
   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     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    1     5     6    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    13    63.00000  111.10000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
   10     5     7    70.00000  109.69300
   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
    9     7     8    80.00000  126.00000
   17    15    16    35.00000  120.00000
    6     5     7    35.00000  109.50000
    6     5    10    37.50000  110.70000
   11    10    13    35.00000  109.50000
   12    10    13    35.00000  109.50000
   12    10    11    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   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    13  -1.46550  1.0 1.0
    1     5    10    13  -0.30600 -1.0 2.0
    1     5    10    13  -0.05950  1.0 3.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    5    10    13    14   0.30150 -1.0 2.0
    5    10    13    15   1.39750  1.0 1.0
    5    10    13    15  -0.07950 -1.0 2.0
    5    10    13    15  -0.18750  1.0 3.0
    7     5    10    13  -0.30950  1.0 1.0
    7     5    10    13   1.11150 -1.0 2.0
    7     5    10    13   0.40350  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   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
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    13  -0.11250  1.0 3.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    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
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   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    10   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    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   10    15    13    14  10.50000 -1.0 2.0
   17    13    15    16   1.00000 -1.0 2.0
END
