* LIGAND DATABASE FILE (OPLS2001)
*
ARGZ     27    26     45     65     131
    1     0 M   N3   _N__     1     8.21742    64.67750  -115.03386
    2     1 S   H    _H1_    25     1.01021    45.90122  -154.30258
    3     1 S   H    _H2_    26     1.01009   143.70754   -96.62789
    4     1 S   H    _H3_    27     1.00995   104.89839   102.85436
    5     1 M   CT   _CA_     2     1.45787    68.53325    -2.58899
    6     5 S   HC   _HA_    18     1.11269   107.48247   -84.77254
    7     5 M   C    _C__     3     1.53804   109.34001   158.78135
    8     7 S   O2   _O__     4     1.23160   121.44818     0.01978
    9     7 S   O2   _OXT    12     1.36341   115.30201   180.00000
   10     5 S   CT   _CB_     5     1.54779   110.50570    32.29773
   11    10 S   HC   _HB2    19     1.11303   106.88013   -58.60268
   12    10 S   HC   _HB3    20     1.11266   106.90678    58.50425
   13    10 S   CT   _CG_     6     1.54588   119.55097  -180.00000
   14    13 S   HC   _HG2    21     1.11338   107.01572   -58.68320
   15    13 S   HC   _HG3    22     1.11250   107.09465    58.56922
   16    13 S   CT   _CD_     7     1.52932   118.89695   179.98022
   17    16 S   HC   _HD2    23     1.11246   108.74555   -59.60175
   18    16 S   HC   _HD3    24     1.11279   108.73992    59.52590
   19    16 S   N2   _NE_     8     1.46643   112.25461   179.98022
   20    19 S   H3   _HE_    13     1.01139   116.14490    90.01236
   21    19 S   CZ1  _CZ_     9     1.34577   124.65187   -88.28862
   22    21 S   N2   _NH1    10     1.35063   120.34610    -2.89807
   23    22 S   H3   HH11    14     1.01202   120.02189    -0.44980
   24    22 S   H3   HH12    15     1.01047   121.63044  -179.42020
   25    21 S   N2   _NH2    11     1.34855   118.37707   177.57158
   26    25 S   H3   HH21    16     1.01441   123.88168   179.52895
   27    25 S   H3   HH22    17     1.01469   119.85447     0.30326
  12   6   5   4  11   7   6   2   1   9   5   4   8   5   4   7
   4   3   8   3   6   5   2   1   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    16     9     6    11    12    14    15  
   11    12     7     8     9    10    13  
    8    10    13     9    11    12  
   10     9  
   10  
   13    16    19    11    12    14    15    17    18  
   12    14    15    13    16  
   14    15    13    16  
   16    19    21    20    14    15    17    18  
   15    17    18    16    19  
   17    18    16    19  
   19    21    22    25    20    17    18  
   18    19    20    21  
   19    20    21  
   21    22    25    20    23    24    26    27  
   21    22    25  
   22    25    23    24    26    27  
   25    23    24    26    27  
   24    25  
   25  
   26    27  
   27  
    0  
NBON
    1   3.2500   0.1700  -0.3520   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   0.0450   1.9750   1.7500   0.000085900  -0.754493700
    6   2.5000   0.0300   0.0740   1.4250   1.2500   0.008394800   0.285390400
    7   3.7500   0.1050   0.7000   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   3.5000   0.0660  -0.0500   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   3.5000   0.0660   0.1900   1.9750   1.7500   0.000085900  -0.754493700
   17   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   18   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   19   3.2500   0.1700  -0.7000   1.8380   1.6250  -0.098957700   1.177961700
   20   0.5000   0.0300   0.4400   0.9960   0.8600   0.079817800  -1.129220000
   21   2.2500   0.0500   0.6400   1.2880   1.1250  -0.026970600   0.118943300
   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
   25   3.2500   0.1700  -0.8000   1.8380   1.6250  -0.098957700   1.177961700
   26   0.5000   0.0300   0.4600   0.9960   0.8600   0.079817800  -1.129220000
   27   0.5000   0.0300   0.4600   0.9960   0.8600   0.079817800  -1.129220000
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   268.000  1.529
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    16   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   16    19   337.000  1.463
   16    17   340.000  1.090
   16    18   340.000  1.090
   19    21   481.000  1.340
   19    20   434.000  1.010
   21    22   481.000  1.340
   21    25   481.000  1.340
   22    23   434.000  1.010
   22    24   434.000  1.010
   25    26   434.000  1.010
   25    27   434.000  1.010
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    58.35000  112.70000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
   10     5     7    63.00000  111.10000
   10    13    16    58.35000  112.70000
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   13    16    19    80.00000  111.20000
   13    16    17    37.50000  110.70000
   13    16    18    37.50000  110.70000
   16    19    21    50.00000  123.20000
   16    19    20    35.00000  118.40000
   19    21    22    70.00000  120.00000
   19    21    25    70.00000  120.00000
   21    22    23    35.00000  120.00000
   21    22    24    35.00000  120.00000
   21    25    26    35.00000  120.00000
   21    25    27    35.00000  120.00000
   25    21    22    70.00000  120.00000
    9     7     8    80.00000  126.00000
   20    19    21    35.00000  120.00000
   24    22    23    35.00000  120.00000
   27    25    26    35.00000  120.00000
    6     5     7    35.00000  109.50000
    6     5    10    37.50000  110.70000
   11    10    13    37.50000  110.70000
   12    10    13    37.50000  110.70000
   12    10    11    33.00000  107.80000
   14    13    16    37.50000  110.70000
   15    13    16    37.50000  110.70000
   15    13    14    33.00000  107.80000
   17    16    19    35.00000  109.50000
   18    16    19    35.00000  109.50000
   18    16    17    33.00000  107.80000
    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   0.91050  1.0 1.0
    1     5    10    13   0.47550 -1.0 2.0
    1     5    10    13   0.58400  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    16   0.65000  1.0 1.0
    5    10    13    16  -0.02500 -1.0 2.0
    5    10    13    16   0.10000  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    7     5    10    13  -0.33900  1.0 1.0
    7     5    10    13   0.82650 -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    16    19   1.36600  1.0 1.0
   10    13    16    19  -0.11450 -1.0 2.0
   10    13    16    19   0.24250  1.0 3.0
   10    13    16    17   0.15000  1.0 3.0
   10    13    16    18   0.15000  1.0 3.0
   13    16    19    21   0.91450  1.0 1.0
   13    16    19    21   0.12150 -1.0 2.0
   13    16    19    21  -0.24900  1.0 3.0
   13    16    19    20  -0.09500  1.0 1.0
   13    16    19    20  -0.20850 -1.0 2.0
   13    16    19    20   0.20900  1.0 3.0
   16    19    21    22   3.96800 -1.0 2.0
   16    19    21    25   3.96800 -1.0 2.0
   19    21    22    23   1.95000 -1.0 2.0
   19    21    22    24   1.95000 -1.0 2.0
   19    21    25    26   1.95000 -1.0 2.0
   19    21    25    27   1.95000 -1.0 2.0
   22    21    25    26   1.95000 -1.0 2.0
   22    21    25    27   1.95000 -1.0 2.0
   25    21    22    23   1.95000 -1.0 2.0
   25    21    22    24   1.95000 -1.0 2.0
   20    19    21    22   1.95000 -1.0 2.0
   20    19    21    25   1.95000 -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   0.15000  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    16   0.15000  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   0.15000  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    19  -0.29100  1.0 3.0
   14    13    16    17   0.15000  1.0 3.0
   14    13    16    18   0.15000  1.0 3.0
   15    13    16    19  -0.29100  1.0 3.0
   15    13    16    17   0.15000  1.0 3.0
   15    13    16    18   0.15000  1.0 3.0
   17    16    19    21   0.08850  1.0 3.0
   17    16    19    20   0.00000  1.0 1.0
   18    16    19    21   0.08850  1.0 3.0
   18    16    19    20   0.00000  1.0 1.0
    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
   20    21    19    16   1.00000 -1.0 2.0
   19    25    21    22  10.50000 -1.0 2.0
   23    24    22    21   1.00000 -1.0 2.0
   27    21    25    26   1.00000 -1.0 2.0
END
