* LIGAND DATABASE FILE (OPLS2001)
*
HIPZ     21    21     36     56     102
    1     0 M   N3   _N__     1     6.03638   133.21067  -176.75786
    2     1 S   H    _H1_    19     1.01000   115.42409  -154.64453
    3     1 S   H    _H2_    20     1.01000   135.10141    23.02440
    4     1 S   H    _H3_    21     1.01000    56.96494   107.85622
    5     1 M   CT   _CA_     2     1.45856    53.72371   -58.35305
    6     5 S   HC   _HA_    12     1.11300   107.92971  -170.37187
    7     5 M   C    _C__     3     1.53955   109.75752    72.23954
    8     7 S   O2   _O__     4     1.23285   121.41264     0.00000
    9     7 S   O2   _OXT    11     1.36400   115.29884  -179.97202
   10     5 S   CT   _CB_     5     1.54002   108.78577   -53.51066
   11    10 S   HC   _HB2    13     1.11300   107.69550   -58.96239
   12    10 S   HC   _HB3    14     1.11300   107.69551    58.92713
   13    10 S   CX   _CG_     6     1.51139   116.52775   179.97202
   14    13 S   NA   _ND1     7     1.33561   122.58350   -90.06197
   15    13 S   CX   _CD2     8     1.37429   131.21832    89.96166
   16    15 S   HA   _HD2    15     1.10100   125.35798    -0.19881
   17    14 S   H    _HD1    18     1.01000   119.99998     0.09065
   18    14 S   CR   _CE1     9     1.34277   108.84441  -179.90721
   19    18 S   HA   _HE1    16     1.10100   124.44693  -179.93744
   20    15 S   NA   _NE2    10     1.38945   109.28399   179.80021
   21    20 S   H    _HE2    17     1.01000   119.99999  -179.78694
  12   6   5   4  10   7   6   2   1   9   4   3   8   7   6   3
   3   3   2   1   1
    5     7     8    10    13     9     6    11    12     2     3     4  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    7     8    10    13    14    15     9     6    11    12  
   11    12     7     8     9    10    13  
    8    10    13     9    11    12  
   10     9  
   10  
   13    14    15    18    20    11    12    16    17  
   12    13    14    15  
   13    14    15  
   14    15    18    20    16    19    21    17  
   15    18    20    16    19    21    17  
   18    20    16    19    21    17  
   21    18    20  
   18    19    20  
   20    19    21  
   21    20  
   21  
    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  -0.0050   1.9750   1.7500   0.000085900  -0.754493700
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   13   3.5500   0.0700   0.2150   2.0020   1.7750  -0.026970600   0.118943300
   14   3.2500   0.1700  -0.5400   1.8380   1.6250  -0.098957700   1.177961700
   15   3.5500   0.0700   0.2150   2.0020   1.7750  -0.026970600   0.118943300
   16   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   17   0.5000   0.0300   0.4600   0.9960   0.8600   0.079817800  -1.129220000
   18   3.5500   0.0700   0.3850   2.0020   1.7750  -0.026970600   0.118943300
   19   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   20   3.2500   0.1700  -0.5400   1.8380   1.6250  -0.098957700   1.177961700
   21   0.5000   0.0300   0.4600   0.9960   0.8600   0.079817800  -1.129220000
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   317.000  1.504
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    14   427.000  1.381
   13    15   520.000  1.370
   14    18   477.000  1.343
   14    17   434.000  1.010
   15    20   427.000  1.381
   15    16   367.000  1.080
   18    20   477.000  1.343
   18    19   367.000  1.080
   20    21   434.000  1.010
THET
    1     5     7    80.00000  111.20000
    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    63.00000  114.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
   10     5     7    63.00000  111.10000
   10    13    14    70.00000  121.60000
   10    13    15    70.00000  130.70000
   13    14    18    70.00000  109.80000
   13    14    17    35.00000  120.00000
   13    15    20    70.00000  106.30000
   13    15    16    35.00000  130.70000
   14    18    20    70.00000  120.00000
   14    18    19    35.00000  120.00000
   15    13    14    70.00000  106.30000
   15    20    18    70.00000  109.80000
   15    20    21    35.00000  120.00000
   18    20    21    35.00000  120.00000
    9     7     8    80.00000  126.00000
    6     5     7    35.00000  109.50000
    6     5    10    37.50000  110.70000
   11    10    13    35.00000  109.50000
   12    10    13    35.00000  109.50000
   12    10    11    33.00000  107.80000
   16    15    20    35.00000  120.00000
   19    18    20    35.00000  120.00000
   17    14    18    35.00000  120.00000
    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     7     9   0.00000  1.0 1.0
    1     5    10    13   0.17350  1.0 1.0
    1     5    10    13  -0.17500 -1.0 2.0
    1     5    10    13   0.73400  1.0 3.0
    1     5    10    11   0.23200  1.0 3.0
    1     5    10    12   0.23200  1.0 3.0
    5    10    13    14   1.17450  1.0 1.0
    5    10    13    14  -0.15600 -1.0 2.0
    5    10    13    14   0.27000  1.0 3.0
    5    10    13    15   0.00000  1.0 1.0
    7     5    10    13   0.83950  1.0 1.0
    7     5    10    13   0.04100 -1.0 2.0
    7     5    10    11  -0.03800  1.0 3.0
    7     5    10    12  -0.03800  1.0 3.0
   10     5     7     8   0.00000  1.0 1.0
   10     5     7     9   0.00000  1.0 1.0
   10    13    14    18   1.40000 -1.0 2.0
   10    13    14    17   1.40000 -1.0 2.0
   10    13    15    20   5.37500 -1.0 2.0
   10    13    15    16   5.37500 -1.0 2.0
   13    14   -18    20   2.32500 -1.0 2.0
   13    14    18    19   2.32500 -1.0 2.0
   13    15   -20    18   1.40000 -1.0 2.0
   13    15    20    21   1.40000 -1.0 2.0
   14    13   -15    20   5.37500 -1.0 2.0
   14    13    15    16   5.37500 -1.0 2.0
   14    18   -20    15   2.32500 -1.0 2.0
   14    18    20    21   2.32500 -1.0 2.0
   15    13   -14    18   1.40000 -1.0 2.0
   15    13    14    17   1.40000 -1.0 2.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    13   0.23100  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    14   0.21000  1.0 3.0
   11    10    13    15   0.00000  1.0 1.0
   12    10    13    14   0.21000  1.0 3.0
   12    10    13    15   0.00000  1.0 1.0
   16    15    20    18   1.60000 -1.0 2.0
   16    15    20    21   1.60000 -1.0 2.0
   19    18    20    15   2.32500 -1.0 2.0
   19    18    20    21   2.32500 -1.0 2.0
   17    14    18    20   2.32500 -1.0 2.0
   17    14    18    19   2.32500 -1.0 2.0
    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
   14    15    13    10   4.00000 -1.0 2.0
   17    13    14    18   1.00000 -1.0 2.0
   20    16    15    13   1.10000 -1.0 2.0
   20    19    18    14   1.10000 -1.0 2.0
   21    15    20    18   1.00000 -1.0 2.0
END
