* LIGAND DATABASE FILE (OPLS2001)
*
VALB     18    17     31     39      87
    1     0 M   N3   _N__     1    56.50809   110.04196  -150.67404
    2     1 S   H    _H1_    16     1.01000    86.41529  -166.13337
    3     1 S   H    _H2_    17     1.01000   158.25891   -28.12171
    4     1 S   H    _H3_    18     1.01000    77.41334    83.02953
    5     1 M   CT1  _CA_     2     1.46419    49.64609   -46.65328
    6     5 S   HC   _HA_     8     1.11300   107.45455  -130.95972
    7     5 M   C    _C__     3     1.53725   109.11338   112.82559
    8     7 S   O    _O__     4     1.23027   121.27623     0.01978
    9     5 S   CT   _CB_     5     1.55044   110.81595   -13.83511
   10     9 S   HC   _HB_     9     1.11300   108.88062    61.32893
   11     9 S   CT   _CG1     6     1.52985   109.02703   179.98022
   12    11 S   HC   HG11    10     1.11300   109.99999   180.00000
   13    11 S   HC   HG12    11     1.11300   109.45563   -59.70252
   14    11 S   HC   HG13    12     1.11300   109.45560    59.70237
   15     9 S   CT   _CG2     7     1.53490   112.24874   -59.29587
   16    15 S   HC   HG21    13     1.11300   109.99997  -180.00000
   17    15 S   HC   HG22    14     1.11300   109.45569   -59.70243
   18    15 S   HC   HG23    15     1.11300   109.45569    59.70255
  11   6   5   4  13   6   5   1   9   8   7   3   2   1   3   2
   1   1
    5     7     8     9    11    15     6    10     2     3     4  
    3     4     5     6     7     9  
    4     5     6     7     9  
    5     6     7     9  
    7     8     9    11    15     6    10    12    13    14    16    17    18  
   10     7     8     9    11    15  
    8     9    11    15    10  
    9  
   11    15    10    12    13    14    16    17    18  
   12    13    14    16    17    18    11    15  
   15    12    13    14    16    17    18  
   13    14    15  
   14    15  
   15  
   16    17    18  
   17    18  
   18  
    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  -0.0600   1.9750   1.7500   0.000085900  -0.754493700
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   11   3.5000   0.0660  -0.1800   1.9750   1.7500   0.000085900  -0.754493700
   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   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   15   3.5000   0.0660  -0.1800   1.9750   1.7500   0.000085900  -0.754493700
   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
   18   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
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    11   268.000  1.529
    9    15   268.000  1.529
    9    10   340.000  1.090
   11    12   340.000  1.090
   11    13   340.000  1.090
   11    14   340.000  1.090
   15    16   340.000  1.090
   15    17   340.000  1.090
   15    18   340.000  1.090
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    11    58.35000  112.70000
    5     9    15    58.35000  112.70000
    5     9    10    37.50000  110.70000
    9     5     7    63.00000  111.10000
    9    11    12    37.50000  110.70000
    9    11    13    37.50000  110.70000
    9    11    14    37.50000  110.70000
    9    15    16    37.50000  110.70000
    9    15    17    37.50000  110.70000
    9    15    18    37.50000  110.70000
   15     9    11    58.35000  112.70000
    6     5     7    35.00000  109.50000
    6     5     9    37.50000  110.70000
   10     9    11    37.50000  110.70000
   10     9    15    37.50000  110.70000
   13    11    12    33.00000  107.80000
   14    11    12    33.00000  107.80000
   14    11    13    33.00000  107.80000
   17    15    16    33.00000  107.80000
   18    15    16    33.00000  107.80000
   18    15    17    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    11   0.26400  1.0 1.0
    1     5     9    11   0.16150 -1.0 2.0
    1     5     9    11   0.25850  1.0 3.0
    1     5     9    15   0.26400  1.0 1.0
    1     5     9    15   0.16150 -1.0 2.0
    1     5     9    15   0.25850  1.0 3.0
    1     5     9    10   0.23200  1.0 3.0
    5     9    11    12   0.15000  1.0 3.0
    5     9    11    13   0.15000  1.0 3.0
    5     9    11    14   0.15000  1.0 3.0
    5     9    15    16   0.15000  1.0 3.0
    5     9    15    17   0.15000  1.0 3.0
    5     9    15    18   0.15000  1.0 3.0
    7     5     9    11  -0.45800  1.0 1.0
    7     5     9    11   0.20550 -1.0 2.0
    7     5     9    15  -0.45800  1.0 1.0
    7     5     9    15   0.20550 -1.0 2.0
    7     5     9    10  -0.03800  1.0 3.0
    9     5     7     8   0.00000  1.0 1.0
   11     9    15    16   0.15000  1.0 3.0
   11     9    15    17   0.15000  1.0 3.0
   11     9    15    18   0.15000  1.0 3.0
   15     9    11    12   0.15000  1.0 3.0
   15     9    11    13   0.15000  1.0 3.0
   15     9    11    14   0.15000  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     9    11   0.15000  1.0 3.0
    6     5     9    15   0.15000  1.0 3.0
    6     5     9    10   0.15000  1.0 3.0
   10     9    11    12   0.15000  1.0 3.0
   10     9    11    13   0.15000  1.0 3.0
   10     9    11    14   0.15000  1.0 3.0
   10     9    15    16   0.15000  1.0 3.0
   10     9    15    17   0.15000  1.0 3.0
   10     9    15    18   0.15000  1.0 3.0
    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
END
