* LIGAND DATABASE FILE (OPLS2001)
*
PROB     16    16     31     48      90
    1     0 M   N3   _N__     1     5.49187   138.47155   164.85275
    2     1 S   H    _H1_     2     1.01061   166.32563   -56.10205
    3     1 S   H    _H2_     3     1.00981    75.48846  -168.95275
    4     1 M   CT1  _CA_     4     1.46144    57.85118   -45.37956
    5     4 S   HC   _HA_     5     1.11286   109.68675   -68.02400
    6     4 M   C    _C__     6     1.53597   111.00405   170.56208
    7     6 S   O    _O__     7     1.23106   120.71822     0.02798
    8     4 S   CT   _CB_     8     1.53063   103.60687    49.04996
    9     8 S   HC   _HB2     9     1.11312   110.94232   150.61668
   10     8 S   HC   _HB3    10     1.11267   110.94202   -87.59803
   11     8 S   CT   _CG_    11     1.51844   103.58293    31.50696
   12    11 S   HC   _HG2    12     1.11296   111.21203    81.25431
   13    11 S   HC   _HG3    13     1.11370   111.22110  -156.59718
   14    11 S   CT   _CD_    14     1.52122   102.47230   -37.66456
   15    14 S   HC   _HD2    15     1.11318   110.58343   149.18860
   16    14 S   HC   _HD3    16     1.11360   110.55733   -89.53477
  15   9   8  12   7   6   1   8   5   4   5   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13    14    15    16  
    3     4     5     6     8    11    14    15    16  
    4     5     6     8    11    14    15    16  
    5     6     7     8     9    10    11    12    13    14    15    16  
    6     7     8     9    10    11    14  
    7     8     9    10    11    14  
    8  
    9    10    11    12    13    14    15    16  
   10    11    12    13    14  
   11    12    13    14  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16  
   15    16  
   16  
    0  
NBON
    1   3.2500   0.1700  -0.2000   2.1000   1.6250  -0.100907100   4.805719700
    2   0.5000   0.0300   0.3100   0.9960   0.8600   0.079817800  -1.129220000
    3   0.5000   0.0300   0.3100   0.9960   0.8600   0.079817800  -1.129220000
    4   3.5000   0.0660   0.2300   1.9750   1.7500   0.000085900  -0.754493700
    5   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    6   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
    7   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
    8   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   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   0.1700   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
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   367.000  1.471
    1    14   367.000  1.471
    4     5   340.000  1.090
    4     6   317.000  1.522
    4     8   268.000  1.529
    6     7   570.000  1.229
    8     9   340.000  1.090
    8    10   340.000  1.090
    8    11   268.000  1.529
   11    12   340.000  1.090
   11    13   340.000  1.090
   11    14   268.000  1.529
   14    15   340.000  1.090
   14    16   340.000  1.090
THET
    1     4     5    35.00000  109.50000
    1     4     6    80.00000  111.20000
    1     4     8    80.00000  111.20000
    1    14    11    80.00000  111.20000
    1    14    15    35.00000  109.50000
    1    14    16    35.00000  109.50000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    4     6     7    80.00000  120.40000
    4     8     9    37.50000  110.70000
    4     8    10    37.50000  110.70000
    4     8    11    58.35000  112.70000
    6     4     5    35.00000  109.50000
    8     4     5    37.50000  110.70000
    8     4     6    63.00000  111.10000
    8    11    12    37.50000  110.70000
    8    11    13    37.50000  110.70000
    8    11    14    58.35000  112.70000
   10     8     9    33.00000  107.80000
   11     8     9    37.50000  110.70000
   11     8    10    37.50000  110.70000
   11    14    15    37.50000  110.70000
   11    14    16    37.50000  110.70000
   13    11    12    33.00000  107.80000
   14     1     2    35.00000  109.50000
   14     1     3    35.00000  109.50000
   14     1     4    50.00000  113.00000
   14    11    12    37.50000  110.70000
   14    11    13    37.50000  110.70000
   16    14    15    33.00000  107.80000
PHI
    1     4     6     7   0.00000  1.0 1.0
    1     4     8     9   0.23200  1.0 3.0
    1     4     8    10   0.23200  1.0 3.0
    1     4    -8    11   0.42250  1.0 1.0
    1     4    -8    11  -0.48100 -1.0 2.0
    1     4    -8    11   0.35650  1.0 3.0
    2     1     4     5   0.13050  1.0 3.0
    2     1     4     6   0.17350  1.0 3.0
    2     1     4     8   0.17350  1.0 3.0
    2     1    14    11  -0.09500  1.0 1.0
    2     1    14    11  -0.20850 -1.0 2.0
    2     1    14    11   0.20900  1.0 3.0
    2     1    14    15   0.13050  1.0 3.0
    2     1    14    16   0.13050  1.0 3.0
    3     1     4     5   0.13050  1.0 3.0
    3     1     4     6   0.17350  1.0 3.0
    3     1     4     8   0.17350  1.0 3.0
    3     1    14    11  -0.09500  1.0 1.0
    3     1    14    11  -0.20850 -1.0 2.0
    3     1    14    11   0.20900  1.0 3.0
    3     1    14    15   0.13050  1.0 3.0
    3     1    14    16   0.13050  1.0 3.0
    4     1   -14    11   1.42950  1.0 1.0
    4     1   -14    11   1.02900 -1.0 2.0
    4     1   -14    11  -5.63300  1.0 3.0
    4     1    14    15   0.00000  1.0 1.0
    4     1    14    16   0.00000  1.0 1.0
    4     8    11    12   0.15000  1.0 3.0
    4     8    11    13   0.15000  1.0 3.0
    4     8   -11    14   0.65000  1.0 1.0
    4     8   -11    14  -0.02500 -1.0 2.0
    4     8   -11    14   0.10000  1.0 3.0
    5     4     6     7   0.00000  1.0 1.0
    5     4     8     9   0.15000  1.0 3.0
    5     4     8    10   0.15000  1.0 3.0
    5     4     8    11   0.15000  1.0 3.0
    6     4     8     9  -0.03800  1.0 3.0
    6     4     8    10  -0.03800  1.0 3.0
    6     4     8    11  -0.84850  1.0 1.0
    6     4     8    11  -0.22800 -1.0 2.0
    6     4     8    11   0.29250  1.0 3.0
    8     4     6     7   0.00000  1.0 1.0
    8    11   -14     1   0.42250  1.0 1.0
    8    11   -14     1  -0.48100 -1.0 2.0
    8    11   -14     1   0.35650  1.0 3.0
    8    11    14    15   0.15000  1.0 3.0
    8    11    14    16   0.15000  1.0 3.0
    9     8    11    12   0.15000  1.0 3.0
    9     8    11    13   0.15000  1.0 3.0
    9     8    11    14   0.15000  1.0 3.0
   10     8    11    12   0.15000  1.0 3.0
   10     8    11    13   0.15000  1.0 3.0
   10     8    11    14   0.15000  1.0 3.0
   12    11    14     1   0.23200  1.0 3.0
   12    11    14    15   0.15000  1.0 3.0
   12    11    14    16   0.15000  1.0 3.0
   13    11    14     1   0.23200  1.0 3.0
   13    11    14    15   0.15000  1.0 3.0
   13    11    14    16   0.15000  1.0 3.0
   14     1     4     5   0.00000  1.0 1.0
   14     1     4     6  -0.86850  1.0 1.0
   14     1     4     6   0.62550 -1.0 2.0
   14     1     4     6  -1.75050  1.0 3.0
   14     1    -4     8   2.37650  1.0 1.0
   14     1    -4     8  -0.36700 -1.0 2.0
IPHI
END
