* LIGAND DATABASE FILE (OPLS2001)
*
ILEZ     22    21     39     52     111
    1     0 M   N3   _N__     1    39.14584    53.87157   -97.53664
    2     1 S   H    _H1_    20     1.00999    29.83087  -157.31855
    3     1 S   H    _H2_    21     1.01067   127.37451   -96.80703
    4     1 S   H    _H3_    22     1.01023   115.36213   117.63044
    5     1 M   CT   _CA_     2     1.46181    80.36458    10.47446
    6     5 S   HC   _HA_    10     1.11371   107.41394   -70.55884
    7     5 M   C    _C__     3     1.53671   108.62167   173.63474
    8     7 S   O2   _O__     4     1.23124   121.26245    -0.02798
    9     7 S   O2   _OXT     9     1.36440   115.41271  -179.96044
   10     5 S   CT   _CB_     5     1.55506   111.74998    46.92879
   11    10 S   HC   _HB_    11     1.11274   107.62387    55.71330
   12    10 S   CT   _CG1     6     1.54289   111.27465   -61.99053
   13    12 S   HC   HG12    12     1.11314   107.26183   -58.89945
   14    12 S   HC   HG13    13     1.11236   107.26386    58.58367
   15    10 S   CT   _CG2     7     1.53875   111.08113   173.28837
   16    15 S   HC   HG21    14     1.11284   110.02374   179.98022
   17    15 S   HC   HG22    15     1.11274   109.48269   -59.67292
   18    15 S   HC   HG23    16     1.11352   109.45598    59.72048
   19    12 S   CT   _CD1     8     1.53707   118.16413   179.87333
   20    19 S   HC   HD11    17     1.11359   109.97857   180.00000
   21    19 S   HC   HD12    18     1.11280   109.46312   -59.70627
   22    19 S   HC   HD13    19     1.11337   109.46566    59.69014
  12   6   5   4  14   7   6   2   1  12   8  10   6   5   4   2
   1   1   3   2   1   1
    5     7     8    10    12    15     9     6    11     2     3     4  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    7     8    10    12    15    19     9     6    11    13    14    16    17    18  
   11     7     8     9    10    12    15  
    8    10    12    15     9    11  
   10     9  
   10  
   12    15    19    11    13    14    16    17    18    20    21    22  
   13    14    16    17    18    12    15    19  
   15    19    13    14    16    17    18    20    21    22  
   14    20    21    22    15    19  
   20    21    22    15    19  
   19    16    17    18  
   17    18  
   18  
    0  
   20    21    22  
   21    22  
   22  
    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  -0.0600   1.9750   1.7500   0.000085900  -0.754493700
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
   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
   19   3.5000   0.0660  -0.1800   1.9750   1.7500   0.000085900  -0.754493700
   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
   22   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    10   268.000  1.529
    5     6   340.000  1.090
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    12   268.000  1.529
   10    15   268.000  1.529
   10    11   340.000  1.090
   12    19   268.000  1.529
   12    13   340.000  1.090
   12    14   340.000  1.090
   15    16   340.000  1.090
   15    17   340.000  1.090
   15    18   340.000  1.090
   19    20   340.000  1.090
   19    21   340.000  1.090
   19    22   340.000  1.090
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    12    58.35000  112.70000
    5    10    15    58.35000  112.70000
    5    10    11    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    12    19    58.35000  112.70000
   10    12    13    37.50000  110.70000
   10    12    14    37.50000  110.70000
   10    15    16    37.50000  110.70000
   10    15    17    37.50000  110.70000
   10    15    18    37.50000  110.70000
   12    19    20    37.50000  110.70000
   12    19    21    37.50000  110.70000
   12    19    22    37.50000  110.70000
   15    10    12    58.35000  112.70000
    9     7     8    80.00000  126.00000
    6     5     7    35.00000  109.50000
    6     5    10    37.50000  110.70000
   11    10    12    37.50000  110.70000
   11    10    15    37.50000  110.70000
   13    12    19    37.50000  110.70000
   14    12    19    37.50000  110.70000
   14    12    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
   21    19    20    33.00000  107.80000
   22    19    20    33.00000  107.80000
   22    19    21    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    12   1.36600  1.0 1.0
    1     5    10    12  -0.11450 -1.0 2.0
    1     5    10    12   0.24250  1.0 3.0
    1     5    10    15   1.36600  1.0 1.0
    1     5    10    15  -0.11450 -1.0 2.0
    1     5    10    15   0.24250  1.0 3.0
    1     5    10    11   0.19200  1.0 3.0
    5    10    12    19   0.65000  1.0 1.0
    5    10    12    19  -0.02500 -1.0 2.0
    5    10    12    19   0.10000  1.0 3.0
    5    10    12    13   0.15000  1.0 3.0
    5    10    12    14   0.15000  1.0 3.0
    5    10    15    16   0.15000  1.0 3.0
    5    10    15    17   0.15000  1.0 3.0
    5    10    15    18   0.15000  1.0 3.0
    7     5    10    12  -1.63150  1.0 1.0
    7     5    10    12  -0.43550 -1.0 2.0
    7     5    10    12   0.24500  1.0 3.0
    7     5    10    15  -1.63150  1.0 1.0
    7     5    10    15  -0.43550 -1.0 2.0
    7     5    10    15   0.24500  1.0 3.0
    7     5    10    11  -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
   10    12    19    20   0.15000  1.0 3.0
   10    12    19    21   0.15000  1.0 3.0
   10    12    19    22   0.15000  1.0 3.0
   12    10    15    16   0.15000  1.0 3.0
   12    10    15    17   0.15000  1.0 3.0
   12    10    15    18   0.15000  1.0 3.0
   15    10    12    19   0.65000  1.0 1.0
   15    10    12    19  -0.02500 -1.0 2.0
   15    10    12    19   0.10000  1.0 3.0
   15    10    12    13   0.15000  1.0 3.0
   15    10    12    14   0.15000  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    15   0.15000  1.0 3.0
    6     5    10    11   0.15000  1.0 3.0
   11    10    12    19   0.15000  1.0 3.0
   11    10    12    13   0.15000  1.0 3.0
   11    10    12    14   0.15000  1.0 3.0
   11    10    15    16   0.15000  1.0 3.0
   11    10    15    17   0.15000  1.0 3.0
   11    10    15    18   0.15000  1.0 3.0
   13    12    19    20   0.15000  1.0 3.0
   13    12    19    21   0.15000  1.0 3.0
   13    12    19    22   0.15000  1.0 3.0
   14    12    19    20   0.15000  1.0 3.0
   14    12    19    21   0.15000  1.0 3.0
   14    12    19    22   0.15000  1.0 3.0
    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
END
