* LIGAND DATABASE FILE (OPLS2001)
*
THRZ     17    16     28     37      80
    1     0 M   N3   _N__     1    44.25192    97.43418  -134.21317
    2     1 S   H    _H1_    15     1.01043    82.41170  -154.93771
    3     1 S   H    _H2_    16     1.01018   150.34644   -38.59875
    4     1 S   H    _H3_    17     1.00956    90.70141    95.52108
    5     1 M   CT   _CA_     2     1.45309    41.51338   -23.83730
    6     5 S   HC   _HA_    10     1.11293   108.10474  -115.99899
    7     5 M   C    _C__     3     1.53355   107.44296   127.62160
    8     7 S   O2   _O__     4     1.23396   119.73950    -0.04423
    9     7 S   O2   _OXT     8     1.36398   116.10773   180.00000
   10     5 S   CT   _CB_     5     1.54575   111.49383     2.70740
   11    10 S   HC   _HB_    11     1.11282   108.49540    59.37835
   12    10 S   OH   _OG1     6     1.43113   108.98049   -58.67101
   13    12 S   HO   _HG1     9     0.96298   107.90793   170.18320
   14    10 S   CT   _CG2     7     1.53374   113.38987   180.00000
   15    14 S   HC   HG21    12     1.11323   109.96598  -179.97202
   16    14 S   HC   HG22    13     1.11258   109.46230   -59.73269
   17    14 S   HC   HG23    14     1.11319   109.45499    59.70678
  12   6   5   4  12   7   6   2   1   7   6   5   1   3   2   1
   1
    5     7     8    10    12    14     9     6    11     2     3     4  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    7     8    10    12    14     9    13     6    11    15    16    17  
   11     7     8     9    10    12    14  
    8    10    12    14     9    11  
   10     9  
   10  
   12    14    13    11    15    16    17  
   15    16    17    12    13    14  
   14    13    15    16    17  
   14  
   15    16    17  
   16    17  
   17  
    0  
NBON
    1   3.2500   0.1700  -0.3520   2.1000   1.6250  -0.100907100   4.805719700
    2   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    3   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    4   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    5   3.5000   0.0660   0.0450   1.9750   1.7500   0.000085900  -0.754493700
    6   2.5000   0.0300   0.0740   1.4250   1.2500   0.008394800   0.285390400
    7   3.7500   0.1050   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
    8   2.9600   0.2100  -0.7090   1.6780   1.4800  -0.350477400  15.005156000
    9   2.9600   0.2100  -0.7090   1.6780   1.4800  -0.350477400  15.005156000
   10   3.5000   0.0660   0.2050   1.9750   1.7500   0.000085900  -0.754493700
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   3.1200   0.1700  -0.6830   1.7660   1.5600   0.009360800   0.302472000
   13   0.5000   0.0300   0.4180   0.9960   0.8600   0.079817800  -1.129220000
   14   3.5000   0.0660  -0.1800   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   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    10   268.000  1.529
    5     6   340.000  1.090
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    12   320.000  1.410
   10    14   268.000  1.529
   10    11   340.000  1.090
   12    13   553.000  0.945
   14    15   340.000  1.090
   14    16   340.000  1.090
   14    17   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    12    50.00000  109.50000
    5    10    14    58.35000  112.70000
    5    10    11    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    12    13    55.00000  108.50000
   10    14    15    37.50000  110.70000
   10    14    16    37.50000  110.70000
   10    14    17    37.50000  110.70000
   14    10    12    50.00000  109.50000
    9     7     8    80.00000  126.00000
    6     5     7    35.00000  109.50000
    6     5    10    37.50000  110.70000
   11    10    12    35.00000  109.50000
   11    10    14    37.50000  110.70000
   16    14    15    33.00000  107.80000
   17    14    15    33.00000  107.80000
   17    14    16    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   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    12   1.69300  1.0 1.0
    1     5    10    12  -0.48450 -1.0 2.0
    1     5    10    14   1.36600  1.0 1.0
    1     5    10    14  -0.11450 -1.0 2.0
    1     5    10    14   0.24250  1.0 3.0
    1     5    10    11   0.19200  1.0 3.0
    5    10    12    13  -0.17800  1.0 1.0
    5    10    12    13  -0.08700 -1.0 2.0
    5    10    12    13   0.24600  1.0 3.0
    5    10    14    15   0.15000  1.0 3.0
    5    10    14    16   0.15000  1.0 3.0
    5    10    14    17   0.15000  1.0 3.0
    7     5    10    12  -5.33000  1.0 1.0
    7     5    10    12  -0.54250 -1.0 2.0
    7     5    10    12  -0.07300  1.0 3.0
    7     5    10    14  -1.63150  1.0 1.0
    7     5    10    14  -0.43550 -1.0 2.0
    7     5    10    14   0.24500  1.0 3.0
    7     5    10    11  -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
   12    10    14    15   0.23400  1.0 3.0
   12    10    14    16   0.23400  1.0 3.0
   12    10    14    17   0.23400  1.0 3.0
   14    10    12    13  -0.17800  1.0 1.0
   14    10    12    13  -0.08700 -1.0 2.0
   14    10    12    13   0.24600  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    12   0.23400  1.0 3.0
    6     5    10    14   0.15000  1.0 3.0
    6     5    10    11   0.15000  1.0 3.0
   11    10    12    13   0.22500  1.0 3.0
   11    10    14    15   0.15000  1.0 3.0
   11    10    14    16   0.15000  1.0 3.0
   11    10    14    17   0.15000  1.0 3.0
    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
IPHI
    9     5     7     8  10.50000 -1.0 2.0
END
