* LIGAND DATABASE FILE (OPLS2001)
*
LYNE     22    21     37     52     109
    1     0 M   N    _N__     2     1.38000   115.48590   180.00000
    2     1 S   H    _H__     1     1.00823   118.60310     0.02798
    3     1 M   CT1  _CA_     3     1.45478   122.90823  -180.00000
    4     3 S   HC   _HA_    14     1.11300   108.46495   -61.85093
    5     3 M   CO3  _C__     4     1.53467   109.41850  -180.00000
    6     5 S   O2   _O__     5     1.23140   121.10816    -0.00000
    7     5 S   O2   _OXT    13     1.33912   115.48589   180.00000
    8     3 S   CT   _CB_     6     1.53147   108.74472    55.91972
    9     8 S   HC   _HB2    15     1.11300   108.51596   -51.94496
   10     8 S   HC   _HB3    16     1.11300   108.51601    66.84367
   11     8 S   CT   _CG_     7     1.53176   113.32614  -172.55062
   12    11 S   HC   _HG2    17     1.11300   108.22330   -57.10729
   13    11 S   HC   _HG3    18     1.11300   108.22336    61.35380
   14    11 S   CT   _CD_     8     1.53382   114.47264  -177.87661
   15    14 S   HC   _HD2    19     1.11300   108.02580   -59.12121
   16    14 S   HC   _HD3    20     1.11300   108.02589    59.12327
   17    14 S   CT   _CE_     9     1.53461   115.24384  -180.00000
   18    17 S   HC   _HE2    21     1.11300   108.59169   -59.43591
   19    17 S   HC   _HE3    22     1.11300   108.59177    59.43868
   20    17 S   NT   _NZ_    10     1.47344   113.02802  -180.00000
   21    20 S   H    _HZ1    11     1.01010   110.14764  -166.77429
   22    20 S   H    _HZ2    12     1.01043   109.53576   -44.52503
  10   4  11   7   6   2   1   9   5   4   9   5   4   8   5   4
   5   4   3   2   1   1
    3     5     6     8    11     7     4     9    10     2  
    3     5     8     4  
    5     6     8    11    14     7     4     9    10    12    13  
    9    10     5     6     7     8    11  
    6     8    11     7     9    10  
    8     7  
    8  
   11    14    17     9    10    12    13    15    16  
   10    12    13    11    14  
   12    13    11    14  
   14    17    20    12    13    15    16    18    19  
   13    15    16    14    17  
   15    16    14    17  
   17    20    21    22    15    16    18    19  
   16    18    19    17    20  
   18    19    17    20  
   20    21    22    18    19  
   19    20    21    22  
   20    21    22  
   21    22  
   22  
    0  
NBON
    1   3.2500   0.1700  -0.5000   1.9200   1.7000   0.168599800  -5.228863800
    2   0.5000   0.0300   0.3000   0.9960   0.8600   0.079817800  -1.129220000
    3   3.5000   0.0660   0.0400   1.9750   1.7500   0.000085900  -0.754493700
    4   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    5   3.7500   0.1050   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
    6   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
    7   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
    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  -0.1200   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   3.5000   0.0660   0.0600   1.9750   1.7500   0.000085900  -0.754493700
   18   2.5000   0.0150   0.0600   1.4250   1.2500   0.008394800   0.285390400
   19   2.5000   0.0150   0.0600   1.4250   1.2500   0.008394800   0.285390400
   20   3.3000   0.1700  -0.9000   1.8650   1.6500   0.052250900  -2.200427800
   21   0.5000   0.0300   0.3600   0.9960   0.8600   0.079817800  -1.129220000
   22   0.5000   0.0300   0.3600   0.9960   0.8600   0.079817800  -1.129220000
BOND
    2     1   434.000  1.010
    1     3   337.000  1.449
    3     5   317.000  1.522
    3     8   268.000  1.529
    3     4   340.000  1.090
    5     6   656.000  1.250
    5     7   656.000  1.250
    8    11   268.000  1.529
    8     9   340.000  1.090
    8    10   340.000  1.090
   11    14   268.000  1.529
   11    12   340.000  1.090
   11    13   340.000  1.090
   14    17   268.000  1.529
   14    15   340.000  1.090
   14    16   340.000  1.090
   17    20   382.000  1.448
   17    18   340.000  1.090
   17    19   340.000  1.090
   20    21   434.000  1.010
   20    22   434.000  1.010
THET
    2     1     3    38.00000  118.40000
    1     3     5    63.00000  110.10000
    1     3     8    80.00000  109.70000
    1     3     4    35.00000  109.50000
    3     5     6    70.00000  117.00000
    3     5     7    70.00000  117.00000
    3     8    11    58.35000  112.70000
    3     8     9    37.50000  110.70000
    3     8    10    37.50000  110.70000
    8     3     5    63.00000  111.10000
    8    11    14    58.35000  112.70000
    8    11    12    37.50000  110.70000
    8    11    13    37.50000  110.70000
   11    14    17    58.35000  112.70000
   11    14    15    37.50000  110.70000
   11    14    16    37.50000  110.70000
   14    17    20    56.20000  109.47000
   14    17    18    37.50000  110.70000
   14    17    19    37.50000  110.70000
   17    20    21    35.00000  109.50000
   17    20    22    35.00000  109.50000
   22    20    21    43.60000  106.40000
    7     5     6    80.00000  126.00000
    4     3     5    35.00000  109.50000
    4     3     8    37.50000  110.70000
    9     8    11    37.50000  110.70000
   10     8    11    37.50000  110.70000
   10     8     9    33.00000  107.80000
   12    11    14    37.50000  110.70000
   13    11    14    37.50000  110.70000
   13    11    12    33.00000  107.80000
   15    14    17    37.50000  110.70000
   16    14    17    37.50000  110.70000
   16    14    15    33.00000  107.80000
   18    17    20    35.00000  109.50000
   19    17    20    35.00000  109.50000
   19    17    18    33.00000  107.80000
PHI
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     8   0.00000  1.0 1.0
    2     1     3     4   0.00000  1.0 1.0
    1     3     5     6   0.00000  1.0 1.0
    1     3     5     7   0.00000  1.0 1.0
    1     3     8    11   0.42250  1.0 1.0
    1     3     8    11  -0.48100 -1.0 2.0
    1     3     8    11   0.35650  1.0 3.0
    1     3     8     9   0.23200  1.0 3.0
    1     3     8    10   0.23200  1.0 3.0
    3     8    11    14   0.65000  1.0 1.0
    3     8    11    14  -0.02500 -1.0 2.0
    3     8    11    14   0.10000  1.0 3.0
    3     8    11    12   0.15000  1.0 3.0
    3     8    11    13   0.15000  1.0 3.0
    5     3     8    11  -0.84850  1.0 1.0
    5     3     8    11  -0.22800 -1.0 2.0
    5     3     8    11   0.29250  1.0 3.0
    5     3     8     9  -0.03800  1.0 3.0
    5     3     8    10  -0.03800  1.0 3.0
    8     3     5     6   0.00000  1.0 1.0
    8     3     5     7   0.00000  1.0 1.0
    8    11    14    17   0.65000  1.0 1.0
    8    11    14    17  -0.02500 -1.0 2.0
    8    11    14    17   0.10000  1.0 3.0
    8    11    14    15   0.15000  1.0 3.0
    8    11    14    16   0.15000  1.0 3.0
   11    14    17    20   1.19600  1.0 1.0
   11    14    17    20  -0.33700 -1.0 2.0
   11    14    17    20   0.27500  1.0 3.0
   11    14    17    18   0.15000  1.0 3.0
   11    14    17    19   0.15000  1.0 3.0
   14    17    20    21  -0.09500  1.0 1.0
   14    17    20    21  -0.20850 -1.0 2.0
   14    17    20    21   0.20900  1.0 3.0
   14    17    20    22  -0.09500  1.0 1.0
   14    17    20    22  -0.20850 -1.0 2.0
   14    17    20    22   0.20900  1.0 3.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     5     7   0.00000  1.0 1.0
    4     3     8    11   0.15000  1.0 3.0
    4     3     8     9   0.15000  1.0 3.0
    4     3     8    10   0.15000  1.0 3.0
    9     8    11    14   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
   10     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
   12    11    14    17   0.15000  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    17   0.15000  1.0 3.0
   13    11    14    15   0.15000  1.0 3.0
   13    11    14    16   0.15000  1.0 3.0
   15    14    17    20  -0.50650  1.0 1.0
   15    14    17    20  -0.35450 -1.0 2.0
   15    14    17    20   0.23650  1.0 3.0
   15    14    17    18   0.15000  1.0 3.0
   15    14    17    19   0.15000  1.0 3.0
   16    14    17    20  -0.50650  1.0 1.0
   16    14    17    20  -0.35450 -1.0 2.0
   16    14    17    20   0.23650  1.0 3.0
   16    14    17    18   0.15000  1.0 3.0
   16    14    17    19   0.15000  1.0 3.0
   18    17    20    21   0.20000  1.0 3.0
   18    17    20    22   0.20000  1.0 3.0
   19    17    20    21   0.20000  1.0 3.0
   19    17    20    22   0.20000  1.0 3.0
IPHI
    7     3     5     6  10.50000 -1.0 2.0
END
