* LIGAND DATABASE FILE (OPLS2001)
*
ARGE     25    24     40     59     118
    1     0 M   N    _N__     2     1.38000   115.28364   180.00000
    2     1 S   H    _H__     1     1.00808   118.55427    -0.02798
    3     1 M   CT1  _CA_     3     1.45763   122.78565  -180.00000
    4     3 S   HC   _HA_    19     1.11300   107.50147   -63.58590
    5     3 M   CO3  _C__     4     1.53812   109.33963  -180.00000
    6     5 S   O2   _O__     5     1.23114   121.43198    -0.02798
    7     5 S   O2   _OXT    18     1.34094   115.28359  -180.00000
    8     3 S   CT   _CB_     6     1.54726   110.52098    53.46090
    9     8 S   HC   _HB2    20     1.11300   106.90333   -58.55381
   10     8 S   HC   _HB3    21     1.11300   106.90328    58.52281
   11     8 S   CT   _CG_     7     1.54539   119.58088   180.00000
   12    11 S   HC   _HG2    22     1.11300   107.06898   -58.61774
   13    11 S   HC   _HG3    23     1.11300   107.06896    58.62453
   14    11 S   CT   _CD_     8     1.52886   118.94525  -180.00000
   15    14 S   HC   _HD2    24     1.11300   108.77497   -59.53775
   16    14 S   HC   _HD3    25     1.11300   108.77492    59.54721
   17    14 S   N2   _NE_     9     1.46632   112.30631  -180.00000
   18    17 S   H3   _HE_    13     1.01170   116.12475    90.00982
   19    17 S   CZ1  _CZ_    10     1.34555   124.67222   -88.25705
   20    19 S   N2   _NH1    11     1.35073   120.32497    -2.95287
   21    20 S   H3   HH11    14     1.01240   120.04134    -0.40445
   22    20 S   H3   HH12    15     1.01056   121.62614  -179.46551
   23    19 S   N2   _NH2    12     1.34816   118.41327   177.53685
   24    23 S   H3   HH21    16     1.01423   123.88757   179.50228
   25    23 S   H3   HH22    17     1.01472   119.84999     0.30001
  10   4  11   7   6   2   1   9   5   4   8   5   4   7   4   3
   8   3   6   5   2   1   2   1   1
    3     5     6     8    11     7     4     9    10     2  
    3     5     8     4  
    5     6     8    11    14     7     4     9    10    12    13  
    9    10     5     6     7     8    11  
    6     8    11     7     9    10  
    8     7  
    8  
   11    14    17     9    10    12    13    15    16  
   10    12    13    11    14  
   12    13    11    14  
   14    17    19    18    12    13    15    16  
   13    15    16    14    17  
   15    16    14    17  
   17    19    20    23    18    15    16  
   16    17    18    19  
   17    18    19  
   19    20    23    18    21    22    24    25  
   19    20    23  
   20    23    21    22    24    25  
   23    21    22    24    25  
   22    23  
   23  
   24    25  
   25  
    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   0.0400   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   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
    6   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
    7   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
    8   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   11   3.5000   0.0660  -0.0500   1.9750   1.7500   0.000085900  -0.754493700
   12   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   13   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   14   3.5000   0.0660   0.1900   1.9750   1.7500   0.000085900  -0.754493700
   15   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   16   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   17   3.2500   0.1700  -0.7000   1.8380   1.6250  -0.098957700   1.177961700
   18   0.5000   0.0300   0.4400   0.9960   0.8600   0.079817800  -1.129220000
   19   2.2500   0.0500   0.6400   1.2880   1.1250  -0.026970600   0.118943300
   20   3.2500   0.1700  -0.8000   1.8380   1.6250  -0.098957700   1.177961700
   21   0.5000   0.0300   0.4600   0.9960   0.8600   0.079817800  -1.129220000
   22   0.5000   0.0300   0.4600   0.9960   0.8600   0.079817800  -1.129220000
   23   3.2500   0.1700  -0.8000   1.8380   1.6250  -0.098957700   1.177961700
   24   0.5000   0.0300   0.4600   0.9960   0.8600   0.079817800  -1.129220000
   25   0.5000   0.0300   0.4600   0.9960   0.8600   0.079817800  -1.129220000
BOND
    2     1   434.000  1.010
    1     3   337.000  1.449
    3     5   317.000  1.522
    3     8   268.000  1.529
    3     4   340.000  1.090
    5     6   656.000  1.250
    5     7   656.000  1.250
    8    11   268.000  1.529
    8     9   340.000  1.090
    8    10   340.000  1.090
   11    14   268.000  1.529
   11    12   340.000  1.090
   11    13   340.000  1.090
   14    17   337.000  1.463
   14    15   340.000  1.090
   14    16   340.000  1.090
   17    19   481.000  1.340
   17    18   434.000  1.010
   19    20   481.000  1.340
   19    23   481.000  1.340
   20    21   434.000  1.010
   20    22   434.000  1.010
   23    24   434.000  1.010
   23    25   434.000  1.010
THET
    2     1     3    38.00000  118.40000
    1     3     5    63.00000  110.10000
    1     3     8    80.00000  109.70000
    1     3     4    35.00000  109.50000
    3     5     6    70.00000  117.00000
    3     5     7    70.00000  117.00000
    3     8    11    58.35000  112.70000
    3     8     9    37.50000  110.70000
    3     8    10    37.50000  110.70000
    8     3     5    63.00000  111.10000
    8    11    14    58.35000  112.70000
    8    11    12    37.50000  110.70000
    8    11    13    37.50000  110.70000
   11    14    17    80.00000  111.20000
   11    14    15    37.50000  110.70000
   11    14    16    37.50000  110.70000
   14    17    19    50.00000  123.20000
   14    17    18    35.00000  118.40000
   17    19    20    70.00000  120.00000
   17    19    23    70.00000  120.00000
   19    20    21    35.00000  120.00000
   19    20    22    35.00000  120.00000
   19    23    24    35.00000  120.00000
   19    23    25    35.00000  120.00000
   23    19    20    70.00000  120.00000
   18    17    19    35.00000  120.00000
   22    20    21    35.00000  120.00000
   25    23    24    35.00000  120.00000
    7     5     6    80.00000  126.00000
    4     3     5    35.00000  109.50000
    4     3     8    37.50000  110.70000
    9     8    11    37.50000  110.70000
   10     8    11    37.50000  110.70000
   10     8     9    33.00000  107.80000
   12    11    14    37.50000  110.70000
   13    11    14    37.50000  110.70000
   13    11    12    33.00000  107.80000
   15    14    17    35.00000  109.50000
   16    14    17    35.00000  109.50000
   16    14    15    33.00000  107.80000
PHI
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     8   0.00000  1.0 1.0
    2     1     3     4   0.00000  1.0 1.0
    1     3     5     6   0.00000  1.0 1.0
    1     3     5     7   0.00000  1.0 1.0
    1     3     8    11   0.91050  1.0 1.0
    1     3     8    11   0.47550 -1.0 2.0
    1     3     8    11   0.58400  1.0 3.0
    1     3     8     9   0.23200  1.0 3.0
    1     3     8    10   0.23200  1.0 3.0
    3     8    11    14   0.65000  1.0 1.0
    3     8    11    14  -0.02500 -1.0 2.0
    3     8    11    14   0.10000  1.0 3.0
    3     8    11    12   0.15000  1.0 3.0
    3     8    11    13   0.15000  1.0 3.0
    5     3     8    11  -0.33900  1.0 1.0
    5     3     8    11   0.82650 -1.0 2.0
    5     3     8     9  -0.03800  1.0 3.0
    5     3     8    10  -0.03800  1.0 3.0
    8     3     5     6   0.00000  1.0 1.0
    8     3     5     7   0.00000  1.0 1.0
    8    11    14    17   1.36600  1.0 1.0
    8    11    14    17  -0.11450 -1.0 2.0
    8    11    14    17   0.24250  1.0 3.0
    8    11    14    15   0.15000  1.0 3.0
    8    11    14    16   0.15000  1.0 3.0
   11    14    17    19   0.91450  1.0 1.0
   11    14    17    19   0.12150 -1.0 2.0
   11    14    17    19  -0.24900  1.0 3.0
   11    14    17    18  -0.09500  1.0 1.0
   11    14    17    18  -0.20850 -1.0 2.0
   11    14    17    18   0.20900  1.0 3.0
   14    17    19    20   3.96800 -1.0 2.0
   14    17    19    23   3.96800 -1.0 2.0
   17    19    20    21   1.95000 -1.0 2.0
   17    19    20    22   1.95000 -1.0 2.0
   17    19    23    24   1.95000 -1.0 2.0
   17    19    23    25   1.95000 -1.0 2.0
   20    19    23    24   1.95000 -1.0 2.0
   20    19    23    25   1.95000 -1.0 2.0
   23    19    20    21   1.95000 -1.0 2.0
   23    19    20    22   1.95000 -1.0 2.0
   18    17    19    20   1.95000 -1.0 2.0
   18    17    19    23   1.95000 -1.0 2.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     5     7   0.00000  1.0 1.0
    4     3     8    11   0.15000  1.0 3.0
    4     3     8     9   0.15000  1.0 3.0
    4     3     8    10   0.15000  1.0 3.0
    9     8    11    14   0.15000  1.0 3.0
    9     8    11    12   0.15000  1.0 3.0
    9     8    11    13   0.15000  1.0 3.0
   10     8    11    14   0.15000  1.0 3.0
   10     8    11    12   0.15000  1.0 3.0
   10     8    11    13   0.15000  1.0 3.0
   12    11    14    17  -0.29100  1.0 3.0
   12    11    14    15   0.15000  1.0 3.0
   12    11    14    16   0.15000  1.0 3.0
   13    11    14    17  -0.29100  1.0 3.0
   13    11    14    15   0.15000  1.0 3.0
   13    11    14    16   0.15000  1.0 3.0
   15    14    17    19   0.08850  1.0 3.0
   15    14    17    18   0.00000  1.0 1.0
   16    14    17    19   0.08850  1.0 3.0
   16    14    17    18   0.00000  1.0 1.0
IPHI
    7     3     5     6  10.50000 -1.0 2.0
   18    19    17    14   1.00000 -1.0 2.0
   17    23    19    20  10.50000 -1.0 2.0
   21    22    20    19   1.00000 -1.0 2.0
   25    19    23    24   1.00000 -1.0 2.0
END
