* LIGAND DATABASE FILE (OPLS2001)
*
TRP      24    25     41     70     119
    1     0 M   N    _N__     1     1.33000   116.08075   180.00000
    2     1 S   H    _H__    15     1.01000   119.99998     0.02798
    3     1 M   CT1  _CA_     2     1.45704   123.05364  -180.00000
    4     3 S   HC   _HA_    16     1.09000   109.49998   -55.35505
    5     3 M   C    _C__     3     1.53724   109.74720  -180.00000
    6     5 S   O    _O__     4     1.23148   121.09321     0.00000
    7     3 S   CT   _CB_     5     1.53691   108.86793    55.35504
    8     7 S   HC   _HB2    17     1.09000   109.50005   -60.02129
    9     7 S   HC   _HB3    18     1.09000   109.50000    59.97868
   10     7 S   C*   _CG_     6     1.49793   117.18643   179.97202
   11    10 S   CW   _CD1     7     1.35252   125.28123    90.02160
   12    11 S   HA   _HD1    19     1.08000   120.00002     0.26541
   13    10 S   CB   _CD2     8     1.45987   128.45384   -90.02419
   14    11 S   NA   _NE1     9     1.38162   109.15500  -179.73533
   15    14 S   H    _HE1    20     1.01000   119.99996   179.89532
   16    13 S   CA   _CE3    11     1.40883   134.74760    -0.62620
   17    16 S   HA   _HE3    21     1.08000   119.99995    -0.26467
   18    13 S   CN   _CE2    10     1.42388   108.27690   179.64612
   19    16 S   CA   _CZ3    13     1.40690   121.29493   179.73533
   20    19 S   HA   _HZ3    23     1.08000   120.00000  -179.69804
   21    18 S   CA   _CZ2    12     1.40313   122.37292  -179.77100
   22    21 S   HA   _HZ2    22     1.08000   120.00005   179.92338
   23    21 S   CA   _CH2    14     1.40446   119.16957    -0.07402
   24    23 S   HA   _HH2    24     1.08000   119.99999   179.79923
   9   4   9   6   5   1   9   4   3  10   7   4  10   6   2   7
   4   5   5   3   3   2   1   1
    3     5     6     7    10     2     4     8     9  
    4     3     5     7  
    5     6     7    10    11    13     4     8     9  
    8     9     5     6     7    10  
    6     7    10     8     9  
    7  
   10    11    13    14    18    16     8     9    12  
    9    10    11    13  
   10    11    13  
   11    13    14    18    16    21    19    12    15    17  
   13    14    18    16    21    12    15  
   15    13    14    18  
   14    18    16    21    19    23    15    17    22    20  
   18    16    21    23    15    22  
   18    21  
   21    19    23    17    20    24    18  
   20    18    19    23  
   21    19    23    22    24  
   23    22    20    24    21  
   24    21    23  
   23    22    24  
   24    23  
   24  
    0  
NBON
    1   3.2500   0.1700  -0.5000   1.9200   1.7000   0.168599800  -5.228863800
    2   0.5000   0.0300   0.3000   0.9960   0.8600   0.079817800  -1.129220000
    3   3.5000   0.0660   0.1400   1.9750   1.7500   0.000085900  -0.754493700
    4   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    5   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
    6   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
    7   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
    8   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   10   3.5500   0.0700   0.0750   2.0020   1.7750  -0.026970600   0.118943300
   11   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   12   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   13   3.5500   0.0700  -0.0550   2.0020   1.7750  -0.026970600   0.118943300
   14   3.2500   0.1700  -0.5700   1.8380   1.6250  -0.098957700   1.177961700
   15   0.5000   0.0300   0.4200   0.9960   0.8600   0.079817800  -1.129220000
   16   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   17   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   18   3.5500   0.0700   0.1300   2.0020   1.7750  -0.026970600   0.118943300
   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  -0.1150   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
BOND
    1     3   337.000  1.449
    1     2   434.000  1.010
    3     5   317.000  1.522
    3     7   268.000  1.529
    3     4   340.000  1.090
    5     6   570.000  1.229
    7    10   317.000  1.495
    7     8   340.000  1.090
    7     9   340.000  1.090
   10    11   546.000  1.352
   10    13   388.000  1.459
   11    14   427.000  1.381
   11    12   367.000  1.080
   13    18   447.000  1.419
   13    16   469.000  1.404
   14    18   428.000  1.380
   14    15   434.000  1.010
   18    21   469.000  1.400
   16    19   469.000  1.400
   16    17   367.000  1.080
   21    23   469.000  1.400
   21    22   367.000  1.080
   19    23   469.000  1.400
   19    20   367.000  1.080
   23    24   367.000  1.080
THET
    1     3     5    63.00000  110.10000
    1     3     7    80.00000  109.70000
    1     3     4    35.00000  109.50000
    3     5     6    80.00000  120.40000
    3     7    10    63.00000  115.60000
    3     7     8    37.50000  110.70000
    3     7     9    37.50000  110.70000
    7     3     5    63.00000  111.10000
    7    10    11    70.00000  125.00000
    7    10    13    70.00000  128.60000
   10    11    14    70.00000  108.70000
   10    11    12    35.00000  120.00000
   10    13    18    85.00000  108.80000
   10    13    16    85.00000  134.90000
   11    14    18    70.00000  111.60000
   11    14    15    35.00000  120.00000
   13    10    11    85.00000  106.40000
   13    18    14    70.00000  104.40000
   13    18    21    85.00000  122.70000
   13    16    19    63.00000  120.00000
   13    16    17    35.00000  120.00000
   14    18    21    70.00000  132.80000
   18    21    23    85.00000  120.00000
   18    21    22    35.00000  120.00000
   16    13    18    85.00000  116.20000
   16    19    23    63.00000  120.00000
   16    19    20    35.00000  120.00000
   21    23    19    63.00000  120.00000
   21    23    24    35.00000  120.00000
   19    23    24    35.00000  120.00000
    2     1     3    38.00000  118.40000
    4     3     5    35.00000  109.50000
    4     3     7    37.50000  110.70000
    8     7    10    35.00000  109.50000
    9     7    10    35.00000  109.50000
    9     7     8    33.00000  107.80000
   12    11    14    35.00000  121.60000
   15    14    18    35.00000  123.10000
   17    16    19    35.00000  120.00000
   22    21    23    35.00000  120.00000
   20    19    23    35.00000  120.00000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     7    10  -0.64700  1.0 1.0
    1     3     7    10   0.28100 -1.0 2.0
    1     3     7    10   0.04700  1.0 3.0
    1     3     7     8   0.23200  1.0 3.0
    1     3     7     9   0.23200  1.0 3.0
    3     7    10    11  -0.35700  1.0 1.0
    3     7    10    13   0.00000  1.0 1.0
    5     3     7    10  -0.52900  1.0 1.0
    5     3     7    10  -0.31250 -1.0 2.0
    5     3     7     8  -0.03800  1.0 3.0
    5     3     7     9  -0.03800  1.0 3.0
    7     3     5     6   0.00000  1.0 1.0
    7    10    11    14   6.52500 -1.0 2.0
    7    10    11    12   6.52500 -1.0 2.0
    7    10    13    18   1.67500 -1.0 2.0
    7    10    13    16   1.67500 -1.0 2.0
   10    11   -14    18   1.50000 -1.0 2.0
   10    11    14    15   1.50000 -1.0 2.0
   10    13   -18    14   3.00000 -1.0 2.0
   10    13    18    21   3.00000 -1.0 2.0
   10    13    16    19   3.50000 -1.0 2.0
   10    13    16    17   3.50000 -1.0 2.0
   11    10   -13    18   1.67500 -1.0 2.0
   11    10    13    16   1.67500 -1.0 2.0
   11    14   -18    13   1.52500 -1.0 2.0
   11    14    18    21   1.52500 -1.0 2.0
   13    10   -11    14   6.52500 -1.0 2.0
   13    10    11    12   6.52500 -1.0 2.0
   13    18   -21    23   3.62500 -1.0 2.0
   13    18    21    22   3.62500 -1.0 2.0
   13    16    19    23   3.62500 -1.0 2.0
   13    16    19    20   3.62500 -1.0 2.0
   14    18    21    23   3.62500 -1.0 2.0
   14    18    21    22   3.62500 -1.0 2.0
   18    13   -16    19   3.50000 -1.0 2.0
   18    13    16    17   3.50000 -1.0 2.0
   18    21    23    19   3.62500 -1.0 2.0
   18    21    23    24   3.62500 -1.0 2.0
   16    13    18    14   3.00000 -1.0 2.0
   16    13   -18    21   3.00000 -1.0 2.0
   16    19    23    21   3.62500 -1.0 2.0
   16    19    23    24   3.62500 -1.0 2.0
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     7   0.00000  1.0 1.0
    2     1     3     4   0.00000  1.0 1.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     7    10   0.23100  1.0 3.0
    4     3     7     8   0.15000  1.0 3.0
    4     3     7     9   0.15000  1.0 3.0
    8     7    10    11  -0.24000  1.0 3.0
    8     7    10    13   0.00000  1.0 1.0
    9     7    10    11  -0.24000  1.0 3.0
    9     7    10    13   0.00000  1.0 1.0
   12    11    14    18   1.50000 -1.0 2.0
   12    11    14    15   1.50000 -1.0 2.0
   15    14    18    13   1.52500 -1.0 2.0
   15    14    18    21   1.52500 -1.0 2.0
   17    16    19    23   3.62500 -1.0 2.0
   17    16    19    20   3.62500 -1.0 2.0
   22    21    23    19   3.62500 -1.0 2.0
   22    21    23    24   3.62500 -1.0 2.0
   20    19    23    21   3.62500 -1.0 2.0
   20    19    23    24   3.62500 -1.0 2.0
IPHI
   11    13    10     7   4.00000 -1.0 2.0
   14    12    11    10   1.10000 -1.0 2.0
   18    16    13    10   4.00000 -1.0 2.0
   15    11    14    18   1.00000 -1.0 2.0
   14    21    18    13   4.00000 -1.0 2.0
   19    17    16    13   1.10000 -1.0 2.0
   23    22    21    18   1.10000 -1.0 2.0
   23    20    19    16   1.10000 -1.0 2.0
   19    24    23    21   1.10000 -1.0 2.0
END
