* LIGAND DATABASE FILE (OPLS2001)
*
LEUZ     22    21     39     52     111
    1     0 M   N3   _N__     1    31.40005   108.37147  -143.17387
    2     1 S   H    _H1_    20     1.01064    96.23156  -152.94644
    3     1 S   H    _H2_    21     1.01041   144.55236   -16.24310
    4     1 S   H    _H3_    22     1.01008    83.28710    98.11286
    5     1 M   CT   _CA_     2     1.45084    36.56291   -38.36363
    6     5 S   HC   _HA_    10     1.11240   107.65641  -137.91412
    7     5 M   C    _C__     3     1.52731   107.24740   106.53956
    8     7 S   O2   _O__     4     1.23231   119.68003     0.00000
    9     7 S   O2   _OXT     9     1.36303   116.20509  -179.98022
   10     5 S   CT   _CB_     5     1.55325   112.29988   -19.57733
   11    10 S   HC   _HB2    11     1.11244   106.33505   -58.29023
   12    10 S   HC   _HB3    12     1.11317   106.33145    58.28389
   13    10 S   CT   _CG_     6     1.54830   121.60142   179.95577
   14    13 S   HC   _HG_    13     1.11255   107.78203   -62.35556
   15    13 S   CT   _CD1     7     1.52720   112.19918    56.06156
   16    15 S   HC   HD11    14     1.11331   109.96958   179.93744
   17    15 S   HC   HD12    15     1.11248   109.46693   -59.75934
   18    15 S   HC   HD13    16     1.11330   109.46801    59.68481
   19    13 S   CT   _CD2     8     1.52792   110.74525   180.00000
   20    19 S   HC   HD21    17     1.11289   110.02976  -179.94405
   21    19 S   HC   HD22    18     1.11345   109.46561   -59.66253
   22    19 S   HC   HD23    19     1.11314   109.47089    59.72970
  12   6   5   4  11   7   6   2   1  12   5   4   9   8   7   3
   2   1   3   2   1   1
    5     7     8    10    13     9     6    11    12     2     3     4  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    7     8    10    13    15    19     9     6    11    12    14  
   11    12     7     8     9    10    13  
    8    10    13     9    11    12  
   10     9  
   10  
   13    15    19    11    12    14    16    17    18    20    21    22  
   12    14    13    15    19  
   14    13    15    19  
   15    19    14    16    17    18    20    21    22  
   16    17    18    20    21    22    15    19  
   19    16    17    18    20    21    22  
   17    18    19  
   18    19  
   19  
   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  -0.1200   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   3.5000   0.0660  -0.0600   1.9750   1.7500   0.000085900  -0.754493700
   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    13   268.000  1.529
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    15   268.000  1.529
   13    19   268.000  1.529
   13    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    13    58.35000  112.70000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    15    58.35000  112.70000
   10    13    19    58.35000  112.70000
   10    13    14    37.50000  110.70000
   13    15    16    37.50000  110.70000
   13    15    17    37.50000  110.70000
   13    15    18    37.50000  110.70000
   13    19    20    37.50000  110.70000
   13    19    21    37.50000  110.70000
   13    19    22    37.50000  110.70000
   19    13    15    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    13    37.50000  110.70000
   12    10    13    37.50000  110.70000
   12    10    11    33.00000  107.80000
   14    13    15    37.50000  110.70000
   14    13    19    37.50000  110.70000
   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    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    5    10    13    15   0.56750  1.0 1.0
    5    10    13    15  -0.07550 -1.0 2.0
    5    10    13    15   0.20000  1.0 3.0
    5    10    13    19   0.56750  1.0 1.0
    5    10    13    19  -0.07550 -1.0 2.0
    5    10    13    19   0.20000  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -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    13    15    16   0.15000  1.0 3.0
   10    13    15    17   0.15000  1.0 3.0
   10    13    15    18   0.15000  1.0 3.0
   10    13    19    20   0.15000  1.0 3.0
   10    13    19    21   0.15000  1.0 3.0
   10    13    19    22   0.15000  1.0 3.0
   15    13    19    20   0.15000  1.0 3.0
   15    13    19    21   0.15000  1.0 3.0
   15    13    19    22   0.15000  1.0 3.0
   19    13    15    16   0.15000  1.0 3.0
   19    13    15    17   0.15000  1.0 3.0
   19    13    15    18   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    13   0.15000  1.0 3.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    19   0.15000  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    19   0.15000  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   14    13    15    16   0.15000  1.0 3.0
   14    13    15    17   0.15000  1.0 3.0
   14    13    15    18   0.15000  1.0 3.0
   14    13    19    20   0.15000  1.0 3.0
   14    13    19    21   0.15000  1.0 3.0
   14    13    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
