* LIGAND DATABASE FILE (OPLS2001)
*
ASPB     14    13     22     28      62
    1     0 M   N3   _N__     1    17.55874   107.23404  -158.46905
    2     1 S   H    _H1_    12     1.01000    84.63221  -161.71351
    3     1 S   H    _H2_    13     1.01000   164.26182    -7.66626
    4     1 S   H    _H3_    14     1.01000    70.66232    85.50059
    5     1 M   CT1  _CA_     2     1.45400    57.51585   -44.50136
    6     5 S   HC   _HA_     9     1.11300   108.09626  -132.40699
    7     5 M   C    _C__     3     1.53618   109.47456   110.06633
    8     7 S   O    _O__     4     1.23127   121.86555     0.01978
    9     5 S   CT   _CB_     5     1.54081   108.80347   -15.24759
   10     9 S   HC   _HB2    10     1.11300   107.81112   -58.98946
   11     9 S   HC   _HB3    11     1.11300   107.81109    59.02327
   12     9 S   CO3  _CG_     6     1.53082   116.07895  -180.00000
   13    12 S   O2   _OD1     7     1.25262   117.15641    89.98079
   14    12 S   O2   _OD2     8     1.24847   116.97833   -87.88330
  11   6   5   4   9   6   5   1   5   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    13    14     6    10    11  
   10    11     7     8     9    12  
    8     9    12    10    11  
    9  
   12    13    14    10    11  
   11    12    13    14  
   12    13    14  
   13    14  
   14  
    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  -0.2200   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   3.7500   0.1050   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
   13   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
   14   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     9   268.000  1.529
    5     6   340.000  1.090
    7     8   570.000  1.229
    9    12   317.000  1.522
    9    10   340.000  1.090
    9    11   340.000  1.090
   12    13   656.000  1.250
   12    14   656.000  1.250
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    63.00000  111.10000
    5     9    10    37.50000  110.70000
    5     9    11    37.50000  110.70000
    9     5     7    63.00000  111.10000
    9    12    13    70.00000  117.00000
    9    12    14    70.00000  117.00000
   14    12    13    80.00000  126.00000
    6     5     7    35.00000  109.50000
    6     5     9    37.50000  110.70000
   10     9    12    35.00000  109.50000
   11     9    12    35.00000  109.50000
   11     9    10    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  -4.72850  1.0 1.0
    1     5     9    12  -0.07700 -1.0 2.0
    1     5     9    12  -0.12650  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    13   0.27300 -1.0 2.0
    5     9    12    14   0.27300 -1.0 2.0
    7     5     9    12  -2.38700  1.0 1.0
    7     5     9    12   1.51550 -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
    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    13   0.00000  1.0 1.0
   10     9    12    14   0.00000  1.0 1.0
   11     9    12    13   0.00000  1.0 1.0
   11     9    12    14   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
   14     9    12    13  10.50000 -1.0 2.0
END
