* LIGAND DATABASE FILE (OPLS2005)
*
MSEB     19    18     32     36      86
    1     0 M   NP   _N__     1    52.92540    72.65725   -28.09081
    2     1 S   H    _H1_     9     1.01000    92.54833    19.12292
    3     1 S   H    _H2_    10     1.01000    90.10449   128.59039
    4     1 S   H    _H3_    11     1.01000   142.48503  -108.11309
    5     1 M   CT1  _CA_     2     1.48818    33.04047  -103.86121
    6     5 S   HC   _HA_    12     1.09000   109.50004     4.35325
    7     5 M   C    _C__     3     1.52667   110.51465  -117.25455
    8     7 S   O    _O__     4     1.23017   121.06687   166.93897
    9     5 S   CT   _CB_     5     1.52739   109.91454   121.13787
   10     9 S   HC   _HB2    13     1.09000   109.50006   -52.90583
   11     9 S   HC   _HB3    14     1.09000   109.50001    67.09432
   12     9 S   CT   _CG_     6     1.51329   113.77529  -172.90574
   13    12 S   HC   _HG2    15     1.09000   109.49997   -66.56554
   14    12 S   HC   _HG3    16     1.09000   109.49997    53.43425
   15    12 S   Se   SE__     7     1.92522   112.29115   173.43427
   16    15 S   CT   _CE_     8     1.93761    98.98397   -84.24377
   17    16 S   HC   _HE1    17     1.09000   109.49999   180.00000
   18    16 S   HC   _HE2    18     1.09000   109.50011   -60.00003
   19    16 S   HC   _HE3    19     1.09000   109.50005    59.99995
  11   6   5   4  10   6   5   1   7   5   4   7   3   2   4   3
   2   1   1
    5     7     8     9    12     2     3     4     6    10    11  
    3     4     6     5     7     9  
    4     6     5     7     9  
    6     5     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    16    10    11    13    14  
   11    13    14    12    15  
   13    14    12    15  
   15    16    13    14    17    18    19  
   14    15    16  
   15    16  
   16    17    18    19  
   17    18    19  
   18    19  
   19  
    0  
NBON
    1   3.2500   0.1700  -0.3000   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.3300   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.3300   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.3300   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.2500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.0600   1.6450   1.4500   0.008598240   0.268726247
    7   3.7500   0.1050   0.5000   1.9250   1.7000   0.001000000  -0.126889456
    8   2.9600   0.2100  -0.5000   1.5250   1.4250   0.001000000  -1.480495490
    9   3.5000   0.0660  -0.1200   1.9750   1.7500   0.005000000  -0.741685710
   10   2.5000   0.0300   0.0600   1.6450   1.4500   0.008598240   0.268726247
   11   2.5000   0.0300   0.0600   1.6450   1.4500   0.008598240   0.268726247
   12   3.5000   0.0660  -0.0182   1.9750   1.7500   0.005000000  -0.741685710
   13   2.5000   0.0300   0.0600   1.6450   1.4500   0.008598240   0.268726247
   14   2.5000   0.0300   0.0600   1.6450   1.4500   0.008598240   0.268726247
   15   3.6500   0.5600  -0.2036   2.0575   1.8250   0.005000000   0.000000000
   16   3.5000   0.0660  -0.0782   1.9750   1.7500   0.005000000  -0.741685710
   17   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   18   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   19   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
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   222.000  1.968
   12    13   340.000  1.090
   12    14   340.000  1.090
   15    16   222.000  1.968
   16    17   340.000  1.090
   16    18   340.000  1.090
   16    19   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    15    65.00000  111.00000
    9    12    13    37.50000  110.70000
    9    12    14    37.50000  110.70000
   12    15    16    62.00000   98.90000
   15    16    17    35.00000  109.50000
   15    16    18    35.00000  109.50000
   15    16    19    35.00000  109.50000
    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
    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    35.00000  109.50000
   14    12    15    35.00000  109.50000
   14    12    13    33.00000  107.80000
   18    16    17    33.00000  107.80000
   19    16    17    33.00000  107.80000
   19    16    18    33.00000  107.80000
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   0.56750  1.0 1.0
    5     9    12    15  -0.07550 -1.0 2.0
    5     9    12    15   0.20000  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    16   0.00000  1.0 1.0
   12    15    16    17   0.00000  1.0 1.0
   12    15    16    18   0.00000  1.0 1.0
   12    15    16    19   0.00000  1.0 1.0
    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
    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    16   0.00000  1.0 1.0
   14    12    15    16   0.00000  1.0 1.0
IPHI
END
