* LIGAND DATABASE FILE (OPLS2001)
*
LEUB     21    20     37     48     105
    1     0 M   N3   _N__     1    46.32414   118.87580  -161.44540
    2     1 S   H    _H1_    19     1.01000    96.97308  -161.08917
    3     1 S   H    _H2_    20     1.01000   152.33861     1.78783
    4     1 S   H    _H3_    21     1.01000    67.36247    90.71136
    5     1 M   CT1  _CA_     2     1.45103    51.58708   -51.68635
    6     5 S   HC   _HA_     9     1.11300   107.63103  -147.74036
    7     5 M   C    _C__     3     1.52639   107.27475    96.68639
    8     7 S   O    _O__     4     1.23216   119.70736    -0.02798
    9     5 S   CT   _CB_     5     1.55304   112.30185   -29.45461
   10     9 S   HC   _HB2    10     1.11300   106.37172   -58.24887
   11     9 S   HC   _HB3    11     1.11300   106.37154    58.31115
   12     9 S   CT   _CG_     6     1.54845   121.61058  -179.97202
   13    12 S   HC   _HG_    12     1.11300   107.73400   -62.41195
   14    12 S   CT   _CD1     7     1.52690   112.24181    56.03070
   15    14 S   HC   HD11    13     1.11300   110.00011  -180.00000
   16    14 S   HC   HD12    14     1.11300   109.45569   -59.70240
   17    14 S   HC   HD13    15     1.11300   109.45561    59.70241
   18    12 S   CT   _CD2     8     1.52856   110.74379  -180.00000
   19    18 S   HC   HD21    16     1.11300   110.00007  -180.00000
   20    18 S   HC   HD22    17     1.11300   109.45559   -59.70248
   21    18 S   HC   HD23    18     1.11300   109.45563    59.70234
  11   6   5   4  10   6   5   1  12   5   4   9   8   7   3   2
   1   3   2   1   1
    5     7     8     9    12     6    10    11     2     3     4  
    3     4     5     6     7     9  
    4     5     6     7     9  
    5     6     7     9  
    7     8     9    12    14    18     6    10    11    13  
   10    11     7     8     9    12  
    8     9    12    10    11  
    9  
   12    14    18    10    11    13    15    16    17    19    20    21  
   11    13    12    14    18  
   13    12    14    18  
   14    18    13    15    16    17    19    20    21  
   15    16    17    19    20    21    14    18  
   18    15    16    17    19    20    21  
   16    17    18  
   17    18  
   18  
   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  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   3.5000   0.0660  -0.0600   1.9750   1.7500   0.000085900  -0.754493700
   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    12   268.000  1.529
    9    10   340.000  1.090
    9    11   340.000  1.090
   12    14   268.000  1.529
   12    18   268.000  1.529
   12    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    12    58.35000  112.70000
    5     9    10    37.50000  110.70000
    5     9    11    37.50000  110.70000
    9     5     7    63.00000  111.10000
    9    12    14    58.35000  112.70000
    9    12    18    58.35000  112.70000
    9    12    13    37.50000  110.70000
   12    14    15    37.50000  110.70000
   12    14    16    37.50000  110.70000
   12    14    17    37.50000  110.70000
   12    18    19    37.50000  110.70000
   12    18    20    37.50000  110.70000
   12    18    21    37.50000  110.70000
   18    12    14    58.35000  112.70000
    6     5     7    35.00000  109.50000
    6     5     9    37.50000  110.70000
   10     9    12    37.50000  110.70000
   11     9    12    37.50000  110.70000
   11     9    10    33.00000  107.80000
   13    12    14    37.50000  110.70000
   13    12    18    37.50000  110.70000
   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    12   0.26400  1.0 1.0
    1     5     9    12   0.16150 -1.0 2.0
    1     5     9    12   0.25850  1.0 3.0
    1     5     9    10   0.23200  1.0 3.0
    1     5     9    11   0.23200  1.0 3.0
    5     9    12    14   0.65000  1.0 1.0
    5     9    12    14  -0.02500 -1.0 2.0
    5     9    12    14   0.10000  1.0 3.0
    5     9    12    18   0.65000  1.0 1.0
    5     9    12    18  -0.02500 -1.0 2.0
    5     9    12    18   0.10000  1.0 3.0
    5     9    12    13   0.15000  1.0 3.0
    7     5     9    12  -0.45800  1.0 1.0
    7     5     9    12   0.20550 -1.0 2.0
    7     5     9    10  -0.03800  1.0 3.0
    7     5     9    11  -0.03800  1.0 3.0
    9     5     7     8   0.00000  1.0 1.0
    9    12    14    15   0.15000  1.0 3.0
    9    12    14    16   0.15000  1.0 3.0
    9    12    14    17   0.15000  1.0 3.0
    9    12    18    19   0.15000  1.0 3.0
    9    12    18    20   0.15000  1.0 3.0
    9    12    18    21   0.15000  1.0 3.0
   14    12    18    19   0.15000  1.0 3.0
   14    12    18    20   0.15000  1.0 3.0
   14    12    18    21   0.15000  1.0 3.0
   18    12    14    15   0.15000  1.0 3.0
   18    12    14    16   0.15000  1.0 3.0
   18    12    14    17   0.15000  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     9    12   0.15000  1.0 3.0
    6     5     9    10   0.15000  1.0 3.0
    6     5     9    11   0.15000  1.0 3.0
   10     9    12    14   0.15000  1.0 3.0
   10     9    12    18   0.15000  1.0 3.0
   10     9    12    13   0.15000  1.0 3.0
   11     9    12    14   0.15000  1.0 3.0
   11     9    12    18   0.15000  1.0 3.0
   11     9    12    13   0.15000  1.0 3.0
   13    12    14    15   0.15000  1.0 3.0
   13    12    14    16   0.15000  1.0 3.0
   13    12    14    17   0.15000  1.0 3.0
   13    12    18    19   0.15000  1.0 3.0
   13    12    18    20   0.15000  1.0 3.0
   13    12    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
