* LIGAND DATABASE FILE (OPLS2001)
*
ILEB     21    20     37     48     105
    1     0 M   N3   _N__     1    38.69747    94.37518  -138.47185
    2     1 S   H    _H1_    19     1.01000    68.69687  -170.66925
    3     1 S   H    _H2_    20     1.01000   157.45538   -81.09922
    4     1 S   H    _H3_    21     1.01000    91.72024    79.10491
    5     1 M   CT1  _CA_     2     1.46261    53.88143   -33.94321
    6     5 S   HC   _HA_     9     1.11300   107.38457  -106.81851
    7     5 M   C    _C__     3     1.53713   108.60155   137.35064
    8     7 S   O    _O__     4     1.23138   121.28341     0.01978
    9     5 S   CT   _CB_     5     1.55529   111.73706    10.68964
   10     9 S   HC   _HB_    10     1.11300   107.64329    55.70154
   11     9 S   CT   _CG1     6     1.54269   111.26440   -62.01267
   12    11 S   HC   HG12    11     1.11300   107.26912   -58.84248
   13    11 S   HC   HG13    12     1.11300   107.26913    58.60293
   14     9 S   CT   _CG2     7     1.53912   111.06647   173.30458
   15    14 S   HC   HG21    13     1.11300   109.99997  -180.00000
   16    14 S   HC   HG22    14     1.11300   109.45559   -59.70238
   17    14 S   HC   HG23    15     1.11300   109.45574    59.70248
   18    11 S   CT   _CD1     8     1.53712   118.17505   179.87967
   19    18 S   HC   HD11    16     1.11300   109.99992  -180.00000
   20    18 S   HC   HD12    17     1.11300   109.45567   -59.70244
   21    18 S   HC   HD13    18     1.11300   109.45568    59.70246
  11   6   5   4  13   6   5   1  12   8  10   6   5   4   2   1
   1   3   2   1   1
    5     7     8     9    11    14     6    10     2     3     4  
    3     4     5     6     7     9  
    4     5     6     7     9  
    5     6     7     9  
    7     8     9    11    14    18     6    10    12    13    15    16    17  
   10     7     8     9    11    14  
    8     9    11    14    10  
    9  
   11    14    18    10    12    13    15    16    17    19    20    21  
   12    13    15    16    17    11    14    18  
   14    18    12    13    15    16    17    19    20    21  
   13    19    20    21    14    18  
   19    20    21    14    18  
   18    15    16    17  
   16    17  
   17  
    0  
   19    20    21  
   20    21  
   21  
    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  -0.1200   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   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
   18   3.5000   0.0660  -0.1800   1.9750   1.7500   0.000085900  -0.754493700
   19   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   20   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   21   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    14   268.000  1.529
    9    10   340.000  1.090
   11    18   268.000  1.529
   11    12   340.000  1.090
   11    13   340.000  1.090
   14    15   340.000  1.090
   14    16   340.000  1.090
   14    17   340.000  1.090
   18    19   340.000  1.090
   18    20   340.000  1.090
   18    21   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    14    58.35000  112.70000
    5     9    10    37.50000  110.70000
    9     5     7    63.00000  111.10000
    9    11    18    58.35000  112.70000
    9    11    12    37.50000  110.70000
    9    11    13    37.50000  110.70000
    9    14    15    37.50000  110.70000
    9    14    16    37.50000  110.70000
    9    14    17    37.50000  110.70000
   11    18    19    37.50000  110.70000
   11    18    20    37.50000  110.70000
   11    18    21    37.50000  110.70000
   14     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    14    37.50000  110.70000
   12    11    18    37.50000  110.70000
   13    11    18    37.50000  110.70000
   13    11    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
   20    18    19    33.00000  107.80000
   21    18    19    33.00000  107.80000
   21    18    20    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   1.32350  1.0 1.0
    1     5     9    11   0.47700 -1.0 2.0
    1     5     9    11   0.26100  1.0 3.0
    1     5     9    14   1.32350  1.0 1.0
    1     5     9    14   0.47700 -1.0 2.0
    1     5     9    14   0.26100  1.0 3.0
    1     5     9    10   0.23200  1.0 3.0
    5     9    11    18   0.65000  1.0 1.0
    5     9    11    18  -0.02500 -1.0 2.0
    5     9    11    18   0.10000  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    14    15   0.15000  1.0 3.0
    5     9    14    16   0.15000  1.0 3.0
    5     9    14    17   0.15000  1.0 3.0
    7     5     9    11   0.33900  1.0 1.0
    7     5     9    11   0.63800 -1.0 2.0
    7     5     9    14   0.33900  1.0 1.0
    7     5     9    14   0.63800 -1.0 2.0
    7     5     9    10  -0.03800  1.0 3.0
    9     5     7     8   0.00000  1.0 1.0
    9    11    18    19   0.15000  1.0 3.0
    9    11    18    20   0.15000  1.0 3.0
    9    11    18    21   0.15000  1.0 3.0
   11     9    14    15   0.15000  1.0 3.0
   11     9    14    16   0.15000  1.0 3.0
   11     9    14    17   0.15000  1.0 3.0
   14     9    11    18   0.65000  1.0 1.0
   14     9    11    18  -0.02500 -1.0 2.0
   14     9    11    18   0.10000  1.0 3.0
   14     9    11    12   0.15000  1.0 3.0
   14     9    11    13   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    14   0.15000  1.0 3.0
    6     5     9    10   0.15000  1.0 3.0
   10     9    11    18   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    14    15   0.15000  1.0 3.0
   10     9    14    16   0.15000  1.0 3.0
   10     9    14    17   0.15000  1.0 3.0
   12    11    18    19   0.15000  1.0 3.0
   12    11    18    20   0.15000  1.0 3.0
   12    11    18    21   0.15000  1.0 3.0
   13    11    18    19   0.15000  1.0 3.0
   13    11    18    20   0.15000  1.0 3.0
   13    11    18    21   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
