* LIGAND DATABASE FILE (OPLS2001)
*
ARG      24    23     38     55     112
    1     0 M   N    _N__     1     1.33000   115.40158  -179.98022
    2     1 S   H    _H__    12     1.01000   120.00005     0.02798
    3     1 M   CT1  _CA_     2     1.45763   122.78554  -180.00000
    4     3 S   HC   _HA_    13     1.09000   109.50003   -53.46101
    5     3 M   C    _C__     3     1.53812   109.33954   180.00000
    6     5 S   O    _O__     4     1.23114   121.43200    -0.02798
    7     3 S   CT   _CB_     5     1.54726   110.52105    53.46089
    8     7 S   HC   _HB2    14     1.09000   109.49997   -60.01556
    9     7 S   HC   _HB3    15     1.09000   109.49999    59.98441
   10     7 S   CT   _CG_     6     1.54539   119.58088   179.98022
   11    10 S   HC   _HG2    16     1.09000   109.49997   -59.99667
   12    10 S   HC   _HG3    17     1.09000   109.49999    60.00335
   13    10 S   CT   _CD_     7     1.52885   118.94523  -180.00000
   14    13 S   HC   _HD2    18     1.09000   109.49998   -59.99532
   15    13 S   HC   _HD3    19     1.09000   109.49994    60.00469
   16    13 S   N2   _NE_     8     1.46632   112.30627  -180.00000
   17    16 S   H3   _HE_    20     1.01000   115.32789    91.74286
   18    16 S   CZ1  _CZ_     9     1.34555   124.67216   -88.25713
   19    18 S   N2   _NH1    10     1.35073   120.32502    -2.95280
   20    19 S   H3   HH11    21     1.01000   119.99995  -180.00000
   21    19 S   H3   HH12    22     1.01000   120.00000    -0.02798
   22    18 S   N2   _NH2    11     1.34816   118.41326   177.53677
   23    22 S   H3   HH21    23     1.01000   119.99997   179.98022
   24    22 S   H3   HH22    24     1.01000   119.99993     0.00000
   9   4  10   6   5   1   9   5   4   8   5   4   7   4   3   8
   3   6   5   2   1   2   1   1
    3     5     6     7    10     2     4     8     9  
    4     3     5     7  
    5     6     7    10    13     4     8     9    11    12  
    8     9     5     6     7    10  
    6     7    10     8     9  
    7  
   10    13    16     8     9    11    12    14    15  
    9    11    12    10    13  
   11    12    10    13  
   13    16    18    11    12    14    15    17  
   12    14    15    13    16  
   14    15    13    16  
   16    18    19    22    14    15    17  
   15    17    16    18  
   17    16    18  
   18    19    22    17    20    21    23    24  
   18    19    22  
   19    22    20    21    23    24  
   22    20    21    23    24  
   21    22  
   22  
   23    24  
   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   3.5000   0.0660  -0.0500   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   3.5000   0.0660   0.1900   1.9750   1.7500   0.000085900  -0.754493700
   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   3.2500   0.1700  -0.7000   1.8380   1.6250  -0.098957700   1.177961700
   17   0.5000   0.0300   0.4400   0.9960   0.8600   0.079817800  -1.129220000
   18   2.2500   0.0500   0.6400   1.2880   1.1250  -0.026970600   0.118943300
   19   3.2500   0.1700  -0.8000   1.8380   1.6250  -0.098957700   1.177961700
   20   0.5000   0.0300   0.4600   0.9960   0.8600   0.079817800  -1.129220000
   21   0.5000   0.0300   0.4600   0.9960   0.8600   0.079817800  -1.129220000
   22   3.2500   0.1700  -0.8000   1.8380   1.6250  -0.098957700   1.177961700
   23   0.5000   0.0300   0.4600   0.9960   0.8600   0.079817800  -1.129220000
   24   0.5000   0.0300   0.4600   0.9960   0.8600   0.079817800  -1.129220000
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   268.000  1.529
    7     8   340.000  1.090
    7     9   340.000  1.090
   10    13   268.000  1.529
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    16   337.000  1.463
   13    14   340.000  1.090
   13    15   340.000  1.090
   16    18   481.000  1.340
   16    17   434.000  1.010
   18    19   481.000  1.340
   18    22   481.000  1.340
   19    20   434.000  1.010
   19    21   434.000  1.010
   22    23   434.000  1.010
   22    24   434.000  1.010
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    58.35000  112.70000
    3     7     8    37.50000  110.70000
    3     7     9    37.50000  110.70000
    7     3     5    63.00000  111.10000
    7    10    13    58.35000  112.70000
    7    10    11    37.50000  110.70000
    7    10    12    37.50000  110.70000
   10    13    16    80.00000  111.20000
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   13    16    18    50.00000  123.20000
   13    16    17    35.00000  118.40000
   16    18    19    70.00000  120.00000
   16    18    22    70.00000  120.00000
   18    19    20    35.00000  120.00000
   18    19    21    35.00000  120.00000
   18    22    23    35.00000  120.00000
   18    22    24    35.00000  120.00000
   22    18    19    70.00000  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    37.50000  110.70000
    9     7    10    37.50000  110.70000
    9     7     8    33.00000  107.80000
   11    10    13    37.50000  110.70000
   12    10    13    37.50000  110.70000
   12    10    11    33.00000  107.80000
   14    13    16    35.00000  109.50000
   15    13    16    35.00000  109.50000
   15    13    14    33.00000  107.80000
   17    16    18    35.00000  120.00000
   21    19    20    35.00000  120.00000
   24    22    23    35.00000  120.00000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     7    10   0.91050  1.0 1.0
    1     3     7    10   0.47550 -1.0 2.0
    1     3     7    10   0.58400  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    13   0.65000  1.0 1.0
    3     7    10    13  -0.02500 -1.0 2.0
    3     7    10    13   0.10000  1.0 3.0
    3     7    10    11   0.15000  1.0 3.0
    3     7    10    12   0.15000  1.0 3.0
    5     3     7    10  -0.33900  1.0 1.0
    5     3     7    10   0.82650 -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    13    16   1.36600  1.0 1.0
    7    10    13    16  -0.11450 -1.0 2.0
    7    10    13    16   0.24250  1.0 3.0
    7    10    13    14   0.15000  1.0 3.0
    7    10    13    15   0.15000  1.0 3.0
   10    13    16    18   0.91450  1.0 1.0
   10    13    16    18   0.12150 -1.0 2.0
   10    13    16    18  -0.24900  1.0 3.0
   10    13    16    17  -0.09500  1.0 1.0
   10    13    16    17  -0.20850 -1.0 2.0
   10    13    16    17   0.20900  1.0 3.0
   13    16    18    19   3.96800 -1.0 2.0
   13    16    18    22   3.96800 -1.0 2.0
   16    18    19    20   1.95000 -1.0 2.0
   16    18    19    21   1.95000 -1.0 2.0
   16    18    22    23   1.95000 -1.0 2.0
   16    18    22    24   1.95000 -1.0 2.0
   19    18    22    23   1.95000 -1.0 2.0
   19    18    22    24   1.95000 -1.0 2.0
   22    18    19    20   1.95000 -1.0 2.0
   22    18    19    21   1.95000 -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   0.15000  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    13   0.15000  1.0 3.0
    8     7    10    11   0.15000  1.0 3.0
    8     7    10    12   0.15000  1.0 3.0
    9     7    10    13   0.15000  1.0 3.0
    9     7    10    11   0.15000  1.0 3.0
    9     7    10    12   0.15000  1.0 3.0
   11    10    13    16  -0.29100  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.29100  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   14    13    16    18   0.08850  1.0 3.0
   14    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.08850  1.0 3.0
   15    13    16    17   0.00000  1.0 1.0
   17    16    18    19   1.95000 -1.0 2.0
   17    16    18    22   1.95000 -1.0 2.0
IPHI
   17    18    16    13   1.00000 -1.0 2.0
   16    22    18    19  10.50000 -1.0 2.0
   20    21    19    18   1.00000 -1.0 2.0
   24    18    22    23   1.00000 -1.0 2.0
END
