* LIGAND DATABASE FILE (OPLS2001)
*
LYNB     23    22     40     54     116
    1     0 M   N3   _N__     1    34.27195   130.19582   177.04196
    2     1 S   H    _H1_    21     1.01000   114.74612  -153.07038
    3     1 S   H    _H2_    22     1.01000   135.61354    32.73147
    4     1 S   H    _H3_    23     1.01000    51.60619   111.05237
    5     1 M   CT1  _CA_     2     1.45478    59.23975   -54.24610
    6     5 S   HC   _HA_    12     1.11300   108.46495  -169.66951
    7     5 M   C    _C__     3     1.53467   109.41862    72.18128
    8     7 S   O    _O__     4     1.23139   121.10815     0.01978
    9     5 S   CT   _CB_     5     1.53147   108.74473   -51.89907
   10     9 S   HC   _HB2    13     1.11300   108.51591   -51.94476
   11     9 S   HC   _HB3    14     1.11300   108.51586    66.84368
   12     9 S   CT   _CG_     6     1.53176   113.32620  -172.55062
   13    12 S   HC   _HG2    15     1.11300   108.22338   -57.10711
   14    12 S   HC   _HG3    16     1.11300   108.22324    61.35385
   15    12 S   CT   _CD_     7     1.53383   114.47268  -177.87671
   16    15 S   HC   _HD2    17     1.11300   108.02581   -59.12096
   17    15 S   HC   _HD3    18     1.11300   108.02576    59.12335
   18    15 S   CT   _CE_     8     1.53461   115.24385  -179.98022
   19    18 S   HC   _HE2    19     1.11300   108.59183   -59.43579
   20    18 S   HC   _HE3    20     1.11300   108.59174    59.43885
   21    18 S   NT   _NZ_     9     1.47344   113.02797  -179.98022
   22    21 S   H    _HZ1    10     1.01010   110.14768  -166.77425
   23    21 S   H    _HZ2    11     1.01043   109.53580   -44.52488
  11   6   5   4  10   6   5   1   9   5   4   9   5   4   8   5
   4   5   4   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    15     6    10    11    13    14  
   10    11     7     8     9    12  
    8     9    12    10    11  
    9  
   12    15    18    10    11    13    14    16    17  
   11    13    14    12    15  
   13    14    12    15  
   15    18    21    13    14    16    17    19    20  
   14    16    17    15    18  
   16    17    15    18  
   18    21    22    23    16    17    19    20  
   17    19    20    18    21  
   19    20    18    21  
   21    22    23    19    20  
   20    21    22    23  
   21    22    23  
   22    23  
   23  
    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  -0.1200   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  -0.1200   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   3.5000   0.0660   0.0600   1.9750   1.7500   0.000085900  -0.754493700
   19   2.5000   0.0150   0.0600   1.4250   1.2500   0.008394800   0.285390400
   20   2.5000   0.0150   0.0600   1.4250   1.2500   0.008394800   0.285390400
   21   3.3000   0.1700  -0.9000   1.8650   1.6500   0.052250900  -2.200427800
   22   0.5000   0.0300   0.3600   0.9960   0.8600   0.079817800  -1.129220000
   23   0.5000   0.0300   0.3600   0.9960   0.8600   0.079817800  -1.129220000
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    15   268.000  1.529
   12    13   340.000  1.090
   12    14   340.000  1.090
   15    18   268.000  1.529
   15    16   340.000  1.090
   15    17   340.000  1.090
   18    21   382.000  1.448
   18    19   340.000  1.090
   18    20   340.000  1.090
   21    22   434.000  1.010
   21    23   434.000  1.010
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    15    58.35000  112.70000
    9    12    13    37.50000  110.70000
    9    12    14    37.50000  110.70000
   12    15    18    58.35000  112.70000
   12    15    16    37.50000  110.70000
   12    15    17    37.50000  110.70000
   15    18    21    56.20000  109.47000
   15    18    19    37.50000  110.70000
   15    18    20    37.50000  110.70000
   18    21    22    35.00000  109.50000
   18    21    23    35.00000  109.50000
   23    21    22    43.60000  106.40000
    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    15    37.50000  110.70000
   14    12    15    37.50000  110.70000
   14    12    13    33.00000  107.80000
   16    15    18    37.50000  110.70000
   17    15    18    37.50000  110.70000
   17    15    16    33.00000  107.80000
   19    18    21    35.00000  109.50000
   20    18    21    35.00000  109.50000
   20    18    19    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   0.42250  1.0 1.0
    1     5     9    12  -0.48100 -1.0 2.0
    1     5     9    12   0.35650  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    15   0.65000  1.0 1.0
    5     9    12    15  -0.02500 -1.0 2.0
    5     9    12    15   0.10000  1.0 3.0
    5     9    12    13   0.15000  1.0 3.0
    5     9    12    14   0.15000  1.0 3.0
    7     5     9    12  -0.84850  1.0 1.0
    7     5     9    12  -0.22800 -1.0 2.0
    7     5     9    12   0.29250  1.0 3.0
    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    15    18   0.65000  1.0 1.0
    9    12    15    18  -0.02500 -1.0 2.0
    9    12    15    18   0.10000  1.0 3.0
    9    12    15    16   0.15000  1.0 3.0
    9    12    15    17   0.15000  1.0 3.0
   12    15    18    21   1.19600  1.0 1.0
   12    15    18    21  -0.33700 -1.0 2.0
   12    15    18    21   0.27500  1.0 3.0
   12    15    18    19   0.15000  1.0 3.0
   12    15    18    20   0.15000  1.0 3.0
   15    18    21    22  -0.09500  1.0 1.0
   15    18    21    22  -0.20850 -1.0 2.0
   15    18    21    22   0.20900  1.0 3.0
   15    18    21    23  -0.09500  1.0 1.0
   15    18    21    23  -0.20850 -1.0 2.0
   15    18    21    23   0.20900  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    15   0.15000  1.0 3.0
   10     9    12    13   0.15000  1.0 3.0
   10     9    12    14   0.15000  1.0 3.0
   11     9    12    15   0.15000  1.0 3.0
   11     9    12    13   0.15000  1.0 3.0
   11     9    12    14   0.15000  1.0 3.0
   13    12    15    18   0.15000  1.0 3.0
   13    12    15    16   0.15000  1.0 3.0
   13    12    15    17   0.15000  1.0 3.0
   14    12    15    18   0.15000  1.0 3.0
   14    12    15    16   0.15000  1.0 3.0
   14    12    15    17   0.15000  1.0 3.0
   16    15    18    21  -0.50650  1.0 1.0
   16    15    18    21  -0.35450 -1.0 2.0
   16    15    18    21   0.23650  1.0 3.0
   16    15    18    19   0.15000  1.0 3.0
   16    15    18    20   0.15000  1.0 3.0
   17    15    18    21  -0.50650  1.0 1.0
   17    15    18    21  -0.35450 -1.0 2.0
   17    15    18    21   0.23650  1.0 3.0
   17    15    18    19   0.15000  1.0 3.0
   17    15    18    20   0.15000  1.0 3.0
   19    18    21    22   0.20000  1.0 3.0
   19    18    21    23   0.20000  1.0 3.0
   20    18    21    22   0.20000  1.0 3.0
   20    18    21    23   0.20000  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
