* LIGAND DATABASE FILE (OPLS2001)
*
TRPB     26    27     46     76     132
    1     0 M   N3   _N__     1    56.61185   120.75410  -160.26485
    2     1 S   H    _H1_    24     1.01000    98.94234  -162.10932
    3     1 S   H    _H2_    25     1.01000   150.00902    -0.89372
    4     1 S   H    _H3_    26     1.01000    68.16808    90.43609
    5     1 M   CT1  _CA_     2     1.45704    49.55346   -54.05641
    6     5 S   HC   _HA_    16     1.11300   108.23331  -147.19102
    7     5 M   C    _C__     3     1.53724   109.74725    94.88697
    8     7 S   O    _O__     4     1.23148   121.09306     0.01978
    9     5 S   CT   _CB_     5     1.53691   108.86793   -29.75786
   10     9 S   HC   _HB2    17     1.11300   107.52532   -58.87664
   11     9 S   HC   _HB3    18     1.11300   107.52531    58.83383
   12     9 S   C*   _CG_     6     1.49793   117.18642   179.98022
   13    12 S   CW   _CD1     7     1.35252   125.28127    90.02162
   14    13 S   HA   _HD1    19     1.10100   125.42236     0.26393
   15    12 S   CB   _CD2     8     1.45987   128.45392   -90.02430
   16    13 S   NA   _NE1     9     1.38162   109.15503  -179.73533
   17    16 S   H    _HE1    15     1.00950   125.01980   179.81129
   18    15 S   CA   _CE3    11     1.40883   134.74756    -0.62620
   19    18 S   HA   _HE3    20     1.10100   119.35263    -0.26467
   20    15 S   CN   _CE2    10     1.42388   108.27689   179.64612
   21    18 S   CA   _CZ3    13     1.40691   121.29501   179.73533
   22    21 S   HA   _HZ3    22     1.10100   119.79546  -179.69804
   23    20 S   CA   _CZ2    12     1.40313   122.37285  -179.77186
   24    23 S   HA   _HZ2    21     1.10100   120.41526   179.92598
   25    23 S   CA   _CH2    14     1.40446   119.16950    -0.07402
   26    25 S   HA   _HH2    23     1.10100   120.11171   179.79826
  11   6   5   4   9   6   5   1   9   4   3  10   7   4  10   6
   2   7   4   5   5   3   3   2   1   1
    5     7     8     9    12     6    10    11     2     3     4  
    3     4     5     6     7     9  
    4     5     6     7     9  
    5     6     7     9  
    7     8     9    12    13    15     6    10    11  
   10    11     7     8     9    12  
    8     9    12    10    11  
    9  
   12    13    15    16    20    18    10    11    14  
   11    12    13    15  
   12    13    15  
   13    15    16    20    18    23    21    17    14    19  
   15    16    20    18    23    17    14  
   15    16    17    20  
   16    20    18    23    21    25    17    19    24    22  
   20    18    23    25    17    24  
   20    23  
   23    21    25    19    22    26    20  
   22    20    21    25  
   23    21    25    24    26  
   25    24    22    26    23  
   26    23    25  
   25    24    26  
   26    25  
   26  
    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  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   3.5500   0.0700   0.0750   2.0020   1.7750  -0.026970600   0.118943300
   13   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   14   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   15   3.5500   0.0700  -0.0550   2.0020   1.7750  -0.026970600   0.118943300
   16   3.2500   0.1700  -0.5700   1.8380   1.6250  -0.098957700   1.177961700
   17   0.5000   0.0300   0.4200   0.9960   0.8600   0.079817800  -1.129220000
   18   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   19   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   20   3.5500   0.0700   0.1300   2.0020   1.7750  -0.026970600   0.118943300
   21   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   22   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   23   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   24   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   25   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   26   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     9   268.000  1.529
    5     6   340.000  1.090
    7     8   570.000  1.229
    9    12   317.000  1.495
    9    10   340.000  1.090
    9    11   340.000  1.090
   12    13   546.000  1.352
   12    15   388.000  1.459
   13    16   427.000  1.381
   13    14   367.000  1.080
   15    20   447.000  1.419
   15    18   469.000  1.404
   16    20   428.000  1.380
   16    17   434.000  1.010
   20    23   469.000  1.400
   18    21   469.000  1.400
   18    19   367.000  1.080
   23    25   469.000  1.400
   23    24   367.000  1.080
   21    25   469.000  1.400
   21    22   367.000  1.080
   25    26   367.000  1.080
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    12    63.00000  115.60000
    5     9    10    37.50000  110.70000
    5     9    11    37.50000  110.70000
    9     5     7    63.00000  111.10000
    9    12    13    70.00000  125.00000
    9    12    15    70.00000  128.60000
   12    13    16    70.00000  108.70000
   12    13    14    35.00000  120.00000
   12    15    20    85.00000  108.80000
   12    15    18    85.00000  134.90000
   13    16    20    70.00000  111.60000
   13    16    17    35.00000  120.00000
   15    12    13    85.00000  106.40000
   15    20    16    70.00000  104.40000
   15    20    23    85.00000  122.70000
   15    18    21    63.00000  120.00000
   15    18    19    35.00000  120.00000
   16    20    23    70.00000  132.80000
   20    23    25    85.00000  120.00000
   20    23    24    35.00000  120.00000
   18    15    20    85.00000  116.20000
   18    21    25    63.00000  120.00000
   18    21    22    35.00000  120.00000
   23    25    21    63.00000  120.00000
   23    25    26    35.00000  120.00000
   21    25    26    35.00000  120.00000
   17    16    20    35.00000  123.10000
    6     5     7    35.00000  109.50000
    6     5     9    37.50000  110.70000
   10     9    12    35.00000  109.50000
   11     9    12    35.00000  109.50000
   11     9    10    33.00000  107.80000
   14    13    16    35.00000  121.60000
   19    18    21    35.00000  120.00000
   24    23    25    35.00000  120.00000
   22    21    25    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     9    12  -0.64700  1.0 1.0
    1     5     9    12   0.28100 -1.0 2.0
    1     5     9    12   0.04700  1.0 3.0
    1     5     9    10   0.23200  1.0 3.0
    1     5     9    11   0.23200  1.0 3.0
    5     9    12    13  -0.35700  1.0 1.0
    5     9    12    15   0.00000  1.0 1.0
    7     5     9    12  -0.52900  1.0 1.0
    7     5     9    12  -0.31250 -1.0 2.0
    7     5     9    10  -0.03800  1.0 3.0
    7     5     9    11  -0.03800  1.0 3.0
    9     5     7     8   0.00000  1.0 1.0
    9    12    13    16   6.52500 -1.0 2.0
    9    12    13    14   6.52500 -1.0 2.0
    9    12    15    20   1.67500 -1.0 2.0
    9    12    15    18   1.67500 -1.0 2.0
   12    13   -16    20   1.50000 -1.0 2.0
   12    13    16    17   1.50000 -1.0 2.0
   12    15   -20    16   3.00000 -1.0 2.0
   12    15    20    23   3.00000 -1.0 2.0
   12    15    18    21   3.50000 -1.0 2.0
   12    15    18    19   3.50000 -1.0 2.0
   13    12   -15    20   1.67500 -1.0 2.0
   13    12    15    18   1.67500 -1.0 2.0
   13    16   -20    15   1.52500 -1.0 2.0
   13    16    20    23   1.52500 -1.0 2.0
   15    12   -13    16   6.52500 -1.0 2.0
   15    12    13    14   6.52500 -1.0 2.0
   15    20   -23    25   3.62500 -1.0 2.0
   15    20    23    24   3.62500 -1.0 2.0
   15    18    21    25   3.62500 -1.0 2.0
   15    18    21    22   3.62500 -1.0 2.0
   16    20    23    25   3.62500 -1.0 2.0
   16    20    23    24   3.62500 -1.0 2.0
   20    15   -18    21   3.50000 -1.0 2.0
   20    15    18    19   3.50000 -1.0 2.0
   20    23    25    21   3.62500 -1.0 2.0
   20    23    25    26   3.62500 -1.0 2.0
   18    15    20    16   3.00000 -1.0 2.0
   18    15   -20    23   3.00000 -1.0 2.0
   18    21    25    23   3.62500 -1.0 2.0
   18    21    25    26   3.62500 -1.0 2.0
   17    16    20    15   1.52500 -1.0 2.0
   17    16    20    23   1.52500 -1.0 2.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     9    12   0.23100  1.0 3.0
    6     5     9    10   0.15000  1.0 3.0
    6     5     9    11   0.15000  1.0 3.0
   10     9    12    13  -0.24000  1.0 3.0
   10     9    12    15   0.00000  1.0 1.0
   11     9    12    13  -0.24000  1.0 3.0
   11     9    12    15   0.00000  1.0 1.0
   14    13    16    20   1.50000 -1.0 2.0
   14    13    16    17   1.50000 -1.0 2.0
   19    18    21    25   3.62500 -1.0 2.0
   19    18    21    22   3.62500 -1.0 2.0
   24    23    25    21   3.62500 -1.0 2.0
   24    23    25    26   3.62500 -1.0 2.0
   22    21    25    23   3.62500 -1.0 2.0
   22    21    25    26   3.62500 -1.0 2.0
    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
   13    15    12     9   4.00000 -1.0 2.0
   16    14    13    12   1.10000 -1.0 2.0
   20    18    15    12   4.00000 -1.0 2.0
   17    13    16    20   1.00000 -1.0 2.0
   16    23    20    15   4.00000 -1.0 2.0
   21    19    18    15   1.10000 -1.0 2.0
   25    24    23    20   1.10000 -1.0 2.0
   25    22    21    18   1.10000 -1.0 2.0
   21    26    25    23   1.10000 -1.0 2.0
END
