* LIGAND DATABASE FILE (OPLS2001)
*
ASPZ     15    14     24     32      68
    1     0 M   N3   _N__     1    25.08246    42.31871   -79.22871
    2     1 S   H    _H1_    13     1.01043    12.85794  -171.21790
    3     1 S   H    _H2_    14     1.00894   112.27987   -91.37045
    4     1 S   H    _H3_    15     1.01033   118.15781   139.66462
    5     1 M   CT   _CA_     2     1.45387    96.98894    23.11766
    6     5 S   HC   _HA_    10     1.11335   108.07470   -59.18453
    7     5 M   C    _C__     3     1.53604   109.43199  -176.65660
    8     7 S   O2   _O__     4     1.23128   121.90630    -0.07662
    9     7 S   O2   _OXT     9     1.36431   115.15921   179.98022
   10     5 S   CT   _CB_     5     1.54032   108.85341    57.98887
   11    10 S   HC   _HB2    11     1.11308   107.85757   -58.97600
   12    10 S   HC   _HB3    12     1.11318   107.78261    59.02559
   13    10 S   CO3  _CG_     6     1.53114   116.08078   179.97202
   14    13 S   O2   _OD1     7     1.25234   117.10154    90.05141
   15    13 S   O2   _OD2     8     1.24884   116.99316   -87.90556
  12   6   5   4  10   7   6   2   1   5   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    11    12  
   12    13    14    15  
   13    14    15  
   14    15  
   15  
    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  -0.2200   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   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
   14   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
   15   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
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   656.000  1.250
   13    15   656.000  1.250
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    70.00000  109.69300
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    70.00000  117.00000
   10    13    15    70.00000  117.00000
   15    13    14    80.00000  126.00000
    9     7     8    80.00000  126.00000
    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   0.41150 -1.0 2.0
    5    10    13    15   0.41150 -1.0 2.0
    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
    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
   15    10    13    14  10.50000 -1.0 2.0
END
