* LIGAND DATABASE FILE (OPLS2001)
*
VALE     17    16     28     37      80
    1     0 M   N    _N__     2     1.38000   115.34234  -179.98022
    2     1 S   H    _H__     1     1.00921   118.82395     0.02798
    3     1 M   CT1  _CA_     3     1.46419   122.76508   180.00000
    4     3 S   HC   _HA_    10     1.11300   107.45462   -63.78536
    5     3 M   CO3  _C__     4     1.53725   109.11343   180.00000
    6     5 S   O2   _O__     5     1.23027   121.27619    -0.00000
    7     5 S   O2   _OXT     9     1.34016   115.34242   180.00000
    8     3 S   CT   _CB_     6     1.55044   110.81600    53.33933
    9     8 S   HC   _HB_    11     1.11300   108.88060    61.32890
   10     8 S   CT   _CG1     7     1.52984   109.02713   180.00000
   11    10 S   HC   HG11    12     1.11300   110.00011   180.00000
   12    10 S   HC   HG12    13     1.11300   109.45556   -59.70241
   13    10 S   HC   HG13    14     1.11300   109.45562    59.70233
   14     8 S   CT   _CG2     8     1.53491   112.24876   -59.29589
   15    14 S   HC   HG21    15     1.11300   110.00008   180.00000
   16    14 S   HC   HG22    16     1.11300   109.45567   -59.70240
   17    14 S   HC   HG23    17     1.11300   109.45558    59.70248
  10   4  14   7   6   2   1   9   8   7   3   2   1   3   2   1
   1
    3     5     6     8    10    14     7     4     9     2  
    3     5     8     4  
    5     6     8    10    14     7     4     9    11    12    13    15    16    17  
    9     5     6     7     8    10    14  
    6     8    10    14     7     9  
    8     7  
    8  
   10    14     9    11    12    13    15    16    17  
   11    12    13    15    16    17    10    14  
   14    11    12    13    15    16    17  
   12    13    14  
   13    14  
   14  
   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   0.0400   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  -0.0600   1.9750   1.7500   0.000085900  -0.754493700
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   10   3.5000   0.0660  -0.1800   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   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   14   3.5000   0.0660  -0.1800   1.9750   1.7500   0.000085900  -0.754493700
   15   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   16   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   17   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
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    10   268.000  1.529
    8    14   268.000  1.529
    8     9   340.000  1.090
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   340.000  1.090
   14    15   340.000  1.090
   14    16   340.000  1.090
   14    17   340.000  1.090
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    10    58.35000  112.70000
    3     8    14    58.35000  112.70000
    3     8     9    37.50000  110.70000
    8     3     5    63.00000  111.10000
    8    10    11    37.50000  110.70000
    8    10    12    37.50000  110.70000
    8    10    13    37.50000  110.70000
    8    14    15    37.50000  110.70000
    8    14    16    37.50000  110.70000
    8    14    17    37.50000  110.70000
   14     8    10    58.35000  112.70000
    7     5     6    80.00000  126.00000
    4     3     5    35.00000  109.50000
    4     3     8    37.50000  110.70000
    9     8    10    37.50000  110.70000
    9     8    14    37.50000  110.70000
   12    10    11    33.00000  107.80000
   13    10    11    33.00000  107.80000
   13    10    12    33.00000  107.80000
   16    14    15    33.00000  107.80000
   17    14    15    33.00000  107.80000
   17    14    16    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    10   0.26400  1.0 1.0
    1     3     8    10   0.16150 -1.0 2.0
    1     3     8    10   0.25850  1.0 3.0
    1     3     8    14   0.26400  1.0 1.0
    1     3     8    14   0.16150 -1.0 2.0
    1     3     8    14   0.25850  1.0 3.0
    1     3     8     9   0.23200  1.0 3.0
    3     8    10    11   0.15000  1.0 3.0
    3     8    10    12   0.15000  1.0 3.0
    3     8    10    13   0.15000  1.0 3.0
    3     8    14    15   0.15000  1.0 3.0
    3     8    14    16   0.15000  1.0 3.0
    3     8    14    17   0.15000  1.0 3.0
    5     3     8    10  -0.45800  1.0 1.0
    5     3     8    10   0.20550 -1.0 2.0
    5     3     8    14  -0.45800  1.0 1.0
    5     3     8    14   0.20550 -1.0 2.0
    5     3     8     9  -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
   10     8    14    15   0.15000  1.0 3.0
   10     8    14    16   0.15000  1.0 3.0
   10     8    14    17   0.15000  1.0 3.0
   14     8    10    11   0.15000  1.0 3.0
   14     8    10    12   0.15000  1.0 3.0
   14     8    10    13   0.15000  1.0 3.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     5     7   0.00000  1.0 1.0
    4     3     8    10   0.15000  1.0 3.0
    4     3     8    14   0.15000  1.0 3.0
    4     3     8     9   0.15000  1.0 3.0
    9     8    10    11   0.15000  1.0 3.0
    9     8    10    12   0.15000  1.0 3.0
    9     8    10    13   0.15000  1.0 3.0
    9     8    14    15   0.15000  1.0 3.0
    9     8    14    16   0.15000  1.0 3.0
    9     8    14    17   0.15000  1.0 3.0
IPHI
    7     3     5     6  10.50000 -1.0 2.0
END
