* LIGAND DATABASE FILE (OPLS2001)
*
THR      14    13     21     27      61
    1     0 M   N    _N__     1     1.33000   115.39859  -180.00000
    2     1 S   H    _H__     8     1.01000   119.99999    -0.01978
    3     1 M   CT1  _CA_     2     1.45306   124.09908  -180.00000
    4     3 S   HC   _HA_     9     1.09000   109.49995   -55.06078
    5     3 M   C    _C__     3     1.53295   107.44434   180.00000
    6     5 S   O    _O__     4     1.23358   119.77895     0.01978
    7     3 S   CT   _CB_     5     1.54521   111.47333    55.06070
    8     7 S   HC   _HB_    10     1.09000   109.50002    62.73012
    9     7 S   OH   _OG1     6     1.43159   109.02479   -58.62410
   10     9 S   HO   _HG1    11     0.96000   109.49996   180.00000
   11     7 S   CT   _CG2     7     1.53357   113.40286  -180.00000
   12    11 S   HC   HG21    12     1.09000   109.49999   180.00000
   13    11 S   HC   HG22    13     1.09000   109.49995   -59.99996
   14    11 S   HC   HG23    14     1.09000   109.49993    59.99991
   9   4  11   6   5   1   7   6   5   1   3   2   1   1
    3     5     6     7     9    11     2     4     8  
    4     3     5     7  
    5     6     7     9    11     4     8    10    12    13    14  
    8     5     6     7     9    11  
    6     7     9    11     8  
    7  
    9    11     8    10    12    13    14  
   10    12    13    14     9    11  
   11    10    12    13    14  
   11  
   12    13    14  
   13    14  
   14  
    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   0.1400   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   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
    6   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
    7   3.5000   0.0660   0.2050   1.9750   1.7500   0.000085900  -0.754493700
    8   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    9   3.1200   0.1700  -0.6830   1.7660   1.5600   0.009360800   0.302472000
   10   0.5000   0.0300   0.4180   0.9960   0.8600   0.079817800  -1.129220000
   11   3.5000   0.0660  -0.1800   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   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
BOND
    1     3   337.000  1.449
    1     2   434.000  1.010
    3     5   317.000  1.522
    3     7   268.000  1.529
    3     4   340.000  1.090
    5     6   570.000  1.229
    7     9   320.000  1.410
    7    11   268.000  1.529
    7     8   340.000  1.090
    9    10   553.000  0.945
   11    12   340.000  1.090
   11    13   340.000  1.090
   11    14   340.000  1.090
THET
    1     3     5    63.00000  110.10000
    1     3     7    80.00000  109.70000
    1     3     4    35.00000  109.50000
    3     5     6    80.00000  120.40000
    3     7     9    50.00000  109.50000
    3     7    11    58.35000  112.70000
    3     7     8    37.50000  110.70000
    7     3     5    63.00000  111.10000
    7     9    10    55.00000  108.50000
    7    11    12    37.50000  110.70000
    7    11    13    37.50000  110.70000
    7    11    14    37.50000  110.70000
   11     7     9    50.00000  109.50000
    2     1     3    38.00000  118.40000
    4     3     5    35.00000  109.50000
    4     3     7    37.50000  110.70000
    8     7     9    35.00000  109.50000
    8     7    11    37.50000  110.70000
   13    11    12    33.00000  107.80000
   14    11    12    33.00000  107.80000
   14    11    13    33.00000  107.80000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     7     9   2.71450  1.0 1.0
    1     3     7     9  -0.43950 -1.0 2.0
    1     3     7     9   0.52900  1.0 3.0
    1     3     7    11   0.42250  1.0 1.0
    1     3     7    11  -0.48100 -1.0 2.0
    1     3     7    11   0.35650  1.0 3.0
    1     3     7     8   0.23200  1.0 3.0
    3     7     9    10  -0.49550  1.0 1.0
    3     7     9    10  -0.43450 -1.0 2.0
    3     7     9    10   0.36950  1.0 3.0
    3     7    11    12   0.15000  1.0 3.0
    3     7    11    13   0.15000  1.0 3.0
    3     7    11    14   0.15000  1.0 3.0
    5     3     7     9  -2.82700  1.0 1.0
    5     3     7     9  -0.43600 -1.0 2.0
    5     3     7    11  -0.84850  1.0 1.0
    5     3     7    11  -0.22800 -1.0 2.0
    5     3     7    11   0.29250  1.0 3.0
    5     3     7     8  -0.03800  1.0 3.0
    7     3     5     6   0.00000  1.0 1.0
    9     7    11    12   0.23400  1.0 3.0
    9     7    11    13   0.23400  1.0 3.0
    9     7    11    14   0.23400  1.0 3.0
   11     7     9    10  -0.17800  1.0 1.0
   11     7     9    10  -0.08700 -1.0 2.0
   11     7     9    10   0.24600  1.0 3.0
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     7   0.00000  1.0 1.0
    2     1     3     4   0.00000  1.0 1.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     7     9   0.23400  1.0 3.0
    4     3     7    11   0.15000  1.0 3.0
    4     3     7     8   0.15000  1.0 3.0
    8     7     9    10   0.22500  1.0 3.0
    8     7    11    12   0.15000  1.0 3.0
    8     7    11    13   0.15000  1.0 3.0
    8     7    11    14   0.15000  1.0 3.0
IPHI
END
