* LIGAND DATABASE FILE (OPLS2005)
*
MSEZ     20    19     34     40      92
    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   CT   _CA_     2     1.48818    33.04047  -103.86121
    6     5 S   HC   _HA_    12     1.09000   109.50004     4.35325
    7     5 M   CO3  _C__     3     1.52667   110.51465  -117.25455
    8     7 S   O2Z  _O__     4     1.23017   121.06687   166.93897
    9     7 S   O2Z  _OXT    13     1.36400   118.93294   -13.06095
   10     5 S   CT   _CB_     5     1.52739   109.91454   121.13787
   11    10 S   HC   _HB2    14     1.09000   109.50006   -52.90583
   12    10 S   HC   _HB3    15     1.09000   109.50001    67.09432
   13    10 S   CT   _CG_     6     1.51329   113.77529  -172.90574
   14    13 S   HC   _HG2    16     1.09000   109.49997   -66.56554
   15    13 S   HC   _HG3    17     1.09000   109.49997    53.43425
   16    13 S   Se   SE__     7     1.92522   112.29115   173.43427
   17    16 S   CT   _CE_     8     1.93761    98.98397   -84.24377
   18    17 S   HC   _HE1    18     1.09000   109.49999   180.00000
   19    17 S   HC   _HE2    19     1.09000   109.50011   -60.00003
   20    17 S   HC   _HE3    20     1.09000   109.50005    59.99995
  12   6   5   4  11   7   6   2   1   7   5   4   7   3   2   4
   3   2   1   1
    5     7     8    10    13     2     3     4     6     9    11    12  
    3     4     6     5     7    10  
    4     6     5     7    10  
    6     5     7    10  
    7     8    10    13    16     6     9    11    12    14    15  
    9    11    12     7     8    10    13  
    8    10    13     9    11    12  
   10     9  
   10  
   13    16    17    11    12    14    15  
   12    14    15    13    16  
   14    15    13    16  
   16    17    14    15    18    19    20  
   15    16    17  
   16    17  
   17    18    19    20  
   18    19    20  
   19    20  
   20  
    0  
NBON
    1   3.2500   0.1700   0.2475   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.2100   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.2100   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.2100   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.0625   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.4450   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.7225   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.7225   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.1200   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.0600   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.0600   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.0182   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.0600   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.0600   1.6450   1.4500   0.008598240   0.268726247
   16   3.6500   0.5600  -0.2036   2.0575   1.8250   0.005000000   0.000000000
   17   3.5000   0.0660  -0.0782   1.9750   1.7500   0.005000000  -0.741685710
   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
   20   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    10   268.000  1.529
    5     6   340.000  1.090
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    13   268.000  1.529
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    16   222.000  1.968
   13    14   340.000  1.090
   13    15   340.000  1.090
   16    17   222.000  1.968
   17    18   340.000  1.090
   17    19   340.000  1.090
   17    20   340.000  1.090
THET
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    1     5     6    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    13    58.35000  112.70000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    16    65.00000  111.00000
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   13    16    17    62.00000   98.90000
   16    17    18    35.00000  109.50000
   16    17    19    35.00000  109.50000
   16    17    20    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    10    37.50000  110.70000
    9     7     8    80.00000  126.00000
   11    10    13    37.50000  110.70000
   12    10    13    37.50000  110.70000
   12    10    11    33.00000  107.80000
   14    13    16    35.00000  109.50000
   15    13    16    35.00000  109.50000
   15    13    14    33.00000  107.80000
   19    17    18    33.00000  107.80000
   20    17    18    33.00000  107.80000
   20    17    19    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    5    10    13    16   0.56750  1.0 1.0
    5    10    13    16  -0.07550 -1.0 2.0
    5    10    13    16   0.20000  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.00000  1.0 1.0
   13    16    17    18   0.00000  1.0 1.0
   13    16    17    19   0.00000  1.0 1.0
   13    16    17    20   0.00000  1.0 1.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   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    10   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    10   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     7     9   0.00000  1.0 1.0
    6     5    10    13   0.15000  1.0 3.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
   11    10    13    16   0.15000  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   12    10    13    16   0.15000  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   14    13    16    17   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
END
