* LIGAND DATABASE FILE (OPLS2001)
*
VALZ     19    18     33     43      93
    1     0 M   N3   _N__     1    55.95645    72.98146  -115.49087
    2     1 S   H    _H1_    17     1.00997    53.58318  -156.98006
    3     1 S   H    _H2_    18     1.00984   144.23976   -85.40238
    4     1 S   H    _H3_    19     1.01027   106.11394   100.46900
    5     1 M   CT   _CA_     2     1.46474    60.32398    -3.13450
    6     5 S   HC   _HA_     9     1.11314   107.45638   -85.89562
    7     5 M   C    _C__     3     1.53709   109.10854   157.87638
    8     7 S   O2   _O__     4     1.23085   121.29147     0.01978
    9     7 S   O2   _OXT     8     1.36430   115.34832  -179.98022
   10     5 S   CT   _CB_     5     1.55089   110.78905    31.22277
   11    10 S   HC   _HB_    10     1.11346   108.86258    61.35035
   12    10 S   CT   _CG1     6     1.52965   108.98022  -180.00000
   13    12 S   HC   HG11    11     1.11352   109.93266  -179.98022
   14    12 S   HC   HG12    12     1.11283   109.46667   -59.75951
   15    12 S   HC   HG13    13     1.11251   109.46172    59.72051
   16    10 S   CT   _CG2     7     1.53491   112.24952   -59.29068
   17    16 S   HC   HG21    14     1.11232   109.96523  -179.95577
   18    16 S   HC   HG22    15     1.11348   109.41176   -59.70487
   19    16 S   HC   HG23    16     1.11348   109.47068    59.67531
  12   6   5   4  14   7   6   2   1   9   8   7   3   2   1   3
   2   1   1
    5     7     8    10    12    16     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    16     9     6    11    13    14    15    17    18    19  
   11     7     8     9    10    12    16  
    8    10    12    16     9    11  
   10     9  
   10  
   12    16    11    13    14    15    17    18    19  
   13    14    15    17    18    19    12    16  
   16    13    14    15    17    18    19  
   14    15    16  
   15    16  
   16  
   17    18    19  
   18    19  
   19  
    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  -0.0600   1.9750   1.7500   0.000085900  -0.754493700
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   3.5000   0.0660  -0.1800   1.9750   1.7500   0.000085900  -0.754493700
   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
   15   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   16   3.5000   0.0660  -0.1800   1.9750   1.7500   0.000085900  -0.754493700
   17   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   18   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   19   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   268.000  1.529
   10    16   268.000  1.529
   10    11   340.000  1.090
   12    13   340.000  1.090
   12    14   340.000  1.090
   12    15   340.000  1.090
   16    17   340.000  1.090
   16    18   340.000  1.090
   16    19   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    58.35000  112.70000
    5    10    16    58.35000  112.70000
    5    10    11    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    12    13    37.50000  110.70000
   10    12    14    37.50000  110.70000
   10    12    15    37.50000  110.70000
   10    16    17    37.50000  110.70000
   10    16    18    37.50000  110.70000
   10    16    19    37.50000  110.70000
   16    10    12    58.35000  112.70000
    9     7     8    80.00000  126.00000
    6     5     7    35.00000  109.50000
    6     5    10    37.50000  110.70000
   11    10    12    37.50000  110.70000
   11    10    16    37.50000  110.70000
   14    12    13    33.00000  107.80000
   15    12    13    33.00000  107.80000
   15    12    14    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
    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   1.36600  1.0 1.0
    1     5    10    12  -0.11450 -1.0 2.0
    1     5    10    12   0.24250  1.0 3.0
    1     5    10    16   1.36600  1.0 1.0
    1     5    10    16  -0.11450 -1.0 2.0
    1     5    10    16   0.24250  1.0 3.0
    1     5    10    11   0.19200  1.0 3.0
    5    10    12    13   0.15000  1.0 3.0
    5    10    12    14   0.15000  1.0 3.0
    5    10    12    15   0.15000  1.0 3.0
    5    10    16    17   0.15000  1.0 3.0
    5    10    16    18   0.15000  1.0 3.0
    5    10    16    19   0.15000  1.0 3.0
    7     5    10    12  -1.63150  1.0 1.0
    7     5    10    12  -0.43550 -1.0 2.0
    7     5    10    12   0.24500  1.0 3.0
    7     5    10    16  -1.63150  1.0 1.0
    7     5    10    16  -0.43550 -1.0 2.0
    7     5    10    16   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    16    17   0.15000  1.0 3.0
   12    10    16    18   0.15000  1.0 3.0
   12    10    16    19   0.15000  1.0 3.0
   16    10    12    13   0.15000  1.0 3.0
   16    10    12    14   0.15000  1.0 3.0
   16    10    12    15   0.15000  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   0.15000  1.0 3.0
    6     5    10    16   0.15000  1.0 3.0
    6     5    10    11   0.15000  1.0 3.0
   11    10    12    13   0.15000  1.0 3.0
   11    10    12    14   0.15000  1.0 3.0
   11    10    12    15   0.15000  1.0 3.0
   11    10    16    17   0.15000  1.0 3.0
   11    10    16    18   0.15000  1.0 3.0
   11    10    16    19   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
