* LIGAND DATABASE FILE (OPLS2001)
*
THRB     16    15     26     33      74
    1     0 M   N3   _N__     1    47.89955   105.49834  -146.56364
    2     1 S   H    _H1_    14     1.01000    80.24623  -166.90708
    3     1 S   H    _H2_    15     1.01000   160.17179   -45.64395
    4     1 S   H    _H3_    16     1.01000    82.11527    81.69945
    5     1 M   CT1  _CA_     2     1.45306    50.71194   -41.57924
    6     5 S   HC   _HA_     9     1.11300   108.08435  -122.12133
    7     5 M   C    _C__     3     1.53295   107.44429   121.46162
    8     7 S   O    _O__     4     1.23358   119.77902    -0.00000
    9     5 S   CT   _CB_     5     1.54521   111.47333    -3.47773
   10     9 S   HC   _HB_    10     1.11300   108.50879    59.38050
   11     9 S   OH   _OG1     6     1.43159   109.02490   -58.62403
   12    11 S   HO   _HG1     8     0.96215   107.93362   170.19560
   13     9 S   CT   _CG2     7     1.53357   113.40278  -179.98022
   14    13 S   HC   HG21    11     1.11300   109.99994  -180.00000
   15    13 S   HC   HG22    12     1.11300   109.45578   -59.70244
   16    13 S   HC   HG23    13     1.11300   109.45580    59.70259
  11   6   5   4  11   6   5   1   7   6   5   1   3   2   1   1
    5     7     8     9    11    13     6    10     2     3     4  
    3     4     5     6     7     9  
    4     5     6     7     9  
    5     6     7     9  
    7     8     9    11    13    12     6    10    14    15    16  
   10     7     8     9    11    13  
    8     9    11    13    10  
    9  
   11    13    12    10    14    15    16  
   14    15    16    11    12    13  
   13    12    14    15    16  
   13  
   14    15    16  
   15    16  
   16  
    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   0.2050   1.9750   1.7500   0.000085900  -0.754493700
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   11   3.1200   0.1700  -0.6830   1.7660   1.5600   0.009360800   0.302472000
   12   0.5000   0.0300   0.4180   0.9960   0.8600   0.079817800  -1.129220000
   13   3.5000   0.0660  -0.1800   1.9750   1.7500   0.000085900  -0.754493700
   14   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   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
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    11   320.000  1.410
    9    13   268.000  1.529
    9    10   340.000  1.090
   11    12   553.000  0.945
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   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    11    50.00000  109.50000
    5     9    13    58.35000  112.70000
    5     9    10    37.50000  110.70000
    9     5     7    63.00000  111.10000
    9    11    12    55.00000  108.50000
    9    13    14    37.50000  110.70000
    9    13    15    37.50000  110.70000
    9    13    16    37.50000  110.70000
   13     9    11    50.00000  109.50000
    6     5     7    35.00000  109.50000
    6     5     9    37.50000  110.70000
   10     9    11    35.00000  109.50000
   10     9    13    37.50000  110.70000
   15    13    14    33.00000  107.80000
   16    13    14    33.00000  107.80000
   16    13    15    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    11   2.71450  1.0 1.0
    1     5     9    11  -0.43950 -1.0 2.0
    1     5     9    11   0.52900  1.0 3.0
    1     5     9    13   0.42250  1.0 1.0
    1     5     9    13  -0.48100 -1.0 2.0
    1     5     9    13   0.35650  1.0 3.0
    1     5     9    10   0.23200  1.0 3.0
    5     9    11    12  -0.49550  1.0 1.0
    5     9    11    12  -0.43450 -1.0 2.0
    5     9    11    12   0.36950  1.0 3.0
    5     9    13    14   0.15000  1.0 3.0
    5     9    13    15   0.15000  1.0 3.0
    5     9    13    16   0.15000  1.0 3.0
    7     5     9    11  -2.82700  1.0 1.0
    7     5     9    11  -0.43600 -1.0 2.0
    7     5     9    13  -0.84850  1.0 1.0
    7     5     9    13  -0.22800 -1.0 2.0
    7     5     9    13   0.29250  1.0 3.0
    7     5     9    10  -0.03800  1.0 3.0
    9     5     7     8   0.00000  1.0 1.0
   11     9    13    14   0.23400  1.0 3.0
   11     9    13    15   0.23400  1.0 3.0
   11     9    13    16   0.23400  1.0 3.0
   13     9    11    12  -0.17800  1.0 1.0
   13     9    11    12  -0.08700 -1.0 2.0
   13     9    11    12   0.24600  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     9    11   0.23400  1.0 3.0
    6     5     9    13   0.15000  1.0 3.0
    6     5     9    10   0.15000  1.0 3.0
   10     9    11    12   0.22500  1.0 3.0
   10     9    13    14   0.15000  1.0 3.0
   10     9    13    15   0.15000  1.0 3.0
   10     9    13    16   0.15000  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
