* LIGAND DATABASE FILE (OPLS2001)
*
TRPZ     27    28     48     80     138
    1     0 M   N3   _N__     1    47.66135    89.06585  -127.61047
    2     1 S   H    _H1_    25     1.01070    72.94393  -156.44318
    3     1 S   H    _H2_    26     1.00968   150.74680   -57.04874
    4     1 S   H    _H3_    27     1.01002    96.31596    95.18738
    5     1 S   CT1  _CA_     2     1.45693    46.49440   -15.77057
    6     5 S   HC   _HA_    17     1.11342   108.18268  -102.10691
    7     5 M   C    _C__     3     1.53679   109.74925   139.99731
    8     7 S   O2   _O__     4     1.23183   121.09452    -0.05595
    9     7 S   O2   _OXT    15     1.36418   115.44974   180.00000
   10     5 S   CT   _CB_     5     1.53674   108.88066    15.29150
   11    10 S   HC   _HB2    18     1.11273   107.53520   -58.85307
   12    10 S   HC   _HB3    19     1.11293   107.49116    58.88809
   13    10 S   C*   _CG_     6     1.49775   117.15759   179.98022
   14    13 S   CW   _CD1     7     1.35253   125.27934    90.08848
   15    14 S   HA   _HD1    20     1.10066   125.42496     0.22900
   16    13 S   CB   _CD2     8     1.46052   128.46477   -90.03640
   17    14 S   NA   _NE1     9     1.38178   109.12907  -179.75611
   18    17 S   H    _HE1    16     1.00973   124.95322   179.84051
   19    16 S   CA   _CE3    11     1.40829   134.72429    -0.55426
   20    19 S   HA   _HE3    21     1.10085   119.37289    -0.34092
   21    16 S   CN   _CE2    10     1.42380   108.26473   179.70129
   22    19 S   CA   _CZ3    13     1.40739   121.28703   179.71814
   23    22 S   HA   _HZ3    23     1.10096   119.76518  -179.70129
   24    21 S   CA   _CZ2    12     1.40321   122.32797  -179.73459
   25    24 S   HA   _HZ2    22     1.10164   120.37634   179.88131
   26    24 S   CA   _CH2    14     1.40459   119.21385    -0.09691
   27    26 S   HA   _HH2    24     1.10054   120.15073   179.78511
  12   6   5   4  10   7   6   2   1   9   4   3  10   7   4  10
   6   2   7   4   5   5   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    16     9     6    11    12  
   11    12     7     8     9    10    13  
    8    10    13     9    11    12  
   10     9  
   10  
   13    14    16    17    21    19    11    12    15  
   12    13    14    16  
   13    14    16  
   14    16    17    21    19    24    22    18    15    20  
   16    17    21    19    24    18    15  
   16    17    18    21  
   17    21    19    24    22    26    18    20    25    23  
   21    19    24    26    18    25  
   21    24  
   24    22    26    20    23    27    21  
   23    21    22    26  
   24    22    26    25    27  
   26    25    23    27    24  
   27    24    26  
   26    25    27  
   27    26  
   27  
    0  
NBON
    1   3.2500   0.1700  -0.0735   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   0.0625   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   0.4180   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  -0.1200   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   0.0750   2.0025   1.7750  -0.026970600   0.118943300
   14   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   15   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   16   3.5500   0.0700  -0.0550   2.0020   1.7750  -0.026970600   0.118943300
   17   3.2500   0.1700  -0.5700   1.8380   1.6250  -0.098957700   1.177961700
   18   0.5000   0.0300   0.4200   0.9960   0.8600   0.079817800  -1.129220000
   19   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   20   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   21   3.5500   0.0700   0.1300   2.0020   1.7750  -0.026970600   0.118943300
   22   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   23   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   24   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   25   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   26   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   27   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
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  1.495
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    14   546.000  1.352
   13    16   388.000  1.459
   14    17   427.000  1.381
   14    15   367.000  1.080
   16    21   447.000  1.419
   16    19   469.000  1.404
   17    21   428.000  1.380
   17    18   434.000  1.010
   21    24   469.000  1.400
   19    22   469.000  1.400
   19    20   367.000  1.080
   24    26   469.000  1.400
   24    25   367.000  1.080
   22    26   469.000  1.400
   22    23   367.000  1.080
   26    27   367.000  1.080
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  115.60000
    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  125.00000
   10    13    16    70.00000  128.60000
   13    14    17    70.00000  108.70000
   13    14    15    35.00000  120.00000
   13    16    21    85.00000  108.80000
   13    16    19    85.00000  134.90000
   14    17    21    70.00000  111.60000
   14    17    18    35.00000  120.00000
   16    13    14    85.00000  106.40000
   16    21    17    70.00000  104.40000
   16    21    24    85.00000  122.70000
   16    19    22    63.00000  120.00000
   16    19    20    35.00000  120.00000
   17    21    24    70.00000  132.80000
   21    24    26    85.00000  120.00000
   21    24    25    35.00000  120.00000
   19    16    21    85.00000  116.20000
   19    22    26    63.00000  120.00000
   19    22    23    35.00000  120.00000
   24    26    22    63.00000  120.00000
   24    26    27    35.00000  120.00000
   22    26    27    35.00000  120.00000
    9     7     8    80.00000  126.00000
   18    17    21    35.00000  123.10000
    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
   15    14    17    35.00000  121.60000
   20    19    22    35.00000  120.00000
   25    24    26    35.00000  120.00000
   23    22    26    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  -0.64700  1.0 1.0
    1     5    10    13   0.28100 -1.0 2.0
    1     5    10    13   0.04700  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  -0.35700  1.0 1.0
    5    10    13    16   0.00000  1.0 1.0
    7     5    10    13  -0.52900  1.0 1.0
    7     5    10    13  -0.31250 -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    17   6.52500 -1.0 2.0
   10    13    14    15   6.52500 -1.0 2.0
   10    13    16    21   1.67500 -1.0 2.0
   10    13    16    19   1.67500 -1.0 2.0
   13    14   -17    21   1.50000 -1.0 2.0
   13    14    17    18   1.50000 -1.0 2.0
   13    16   -21    17   3.00000 -1.0 2.0
   13    16    21    24   3.00000 -1.0 2.0
   13    16    19    22   3.50000 -1.0 2.0
   13    16    19    20   3.50000 -1.0 2.0
   14    13   -16    21   1.67500 -1.0 2.0
   14    13    16    19   1.67500 -1.0 2.0
   14    17   -21    16   1.52500 -1.0 2.0
   14    17    21    24   1.52500 -1.0 2.0
   16    13   -14    17   6.52500 -1.0 2.0
   16    13    14    15   6.52500 -1.0 2.0
   16    21   -24    26   3.62500 -1.0 2.0
   16    21    24    25   3.62500 -1.0 2.0
   16    19    22    26   3.62500 -1.0 2.0
   16    19    22    23   3.62500 -1.0 2.0
   17    21    24    26   3.62500 -1.0 2.0
   17    21    24    25   3.62500 -1.0 2.0
   21    16   -19    22   3.50000 -1.0 2.0
   21    16    19    20   3.50000 -1.0 2.0
   21    24    26    22   3.62500 -1.0 2.0
   21    24    26    27   3.62500 -1.0 2.0
   19    16    21    17   3.00000 -1.0 2.0
   19    16   -21    24   3.00000 -1.0 2.0
   19    22    26    24   3.62500 -1.0 2.0
   19    22    26    27   3.62500 -1.0 2.0
   18    17    21    16   1.52500 -1.0 2.0
   18    17    21    24   1.52500 -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  -0.24000  1.0 3.0
   11    10    13    16   0.00000  1.0 1.0
   12    10    13    14  -0.24000  1.0 3.0
   12    10    13    16   0.00000  1.0 1.0
   15    14    17    21   1.50000 -1.0 2.0
   15    14    17    18   1.50000 -1.0 2.0
   20    19    22    26   3.62500 -1.0 2.0
   20    19    22    23   3.62500 -1.0 2.0
   25    24    26    22   3.62500 -1.0 2.0
   25    24    26    27   3.62500 -1.0 2.0
   23    22    26    24   3.62500 -1.0 2.0
   23    22    26    27   3.62500 -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    16    13    10   4.00000 -1.0 2.0
   17    15    14    13   1.10000 -1.0 2.0
   21    19    16    13   4.00000 -1.0 2.0
   18    14    17    21   1.00000 -1.0 2.0
   17    24    21    16   4.00000 -1.0 2.0
   22    20    19    16   1.10000 -1.0 2.0
   26    25    24    21   1.10000 -1.0 2.0
   26    23    22    19   1.10000 -1.0 2.0
   22    27    26    24   1.10000 -1.0 2.0
END
