* LIGAND DATABASE FILE (OPLS2001)
*
ARNB     25    24     41     58     120
    1     0 M   N3   _N__     1    10.92414   117.15562  -166.10031
    2     1 S   H    _H1_    23     1.01000    97.32861  -160.33976
    3     1 S   H    _H2_    24     1.01000   152.97572    11.86408
    4     1 S   H    _H3_    25     1.01000    62.92717    91.53097
    5     1 M   CT1  _CA_     2     1.45763    55.77450   -51.70366
    6     5 S   HC   _HA_    16     1.11300   107.50149  -149.15677
    7     5 M   C    _C__     3     1.53812   109.33961    94.42915
    8     7 S   O    _O__     4     1.23114   121.43199    -0.02798
    9     5 S   CT   _CB_     5     1.54726   110.52097   -32.10991
   10     9 S   HC   _HB2    17     1.11300   106.90330   -58.55386
   11     9 S   HC   _HB3    18     1.11300   106.90334    58.52278
   12     9 S   CT   _CG_     6     1.54539   119.58084   179.98022
   13    12 S   HC   _HG2    19     1.11300   107.06892   -58.61783
   14    12 S   HC   _HG3    20     1.11300   107.06899    58.62445
   15    12 S   CT   _CD_     7     1.52885   118.94523  -179.98022
   16    15 S   HC   _HD2    21     1.11300   108.77497   -59.53780
   17    15 S   HC   _HD3    22     1.11300   108.77498    59.54713
   18    15 S   NY   _NE_     8     1.46632   112.30633  -180.00000
   19    18 S   H3   _HE_    12     1.01170   116.12474    90.00979
   20    18 S   CZ1  _CZ_     9     1.34555   124.67220   -88.25706
   21    20 S   NZ   _NH1    10     1.35073   120.32498    -2.95294
   22    21 S   H    HH11    13     1.01240   120.04131    -0.40494
   23    20 S   NY   _NH2    11     1.34816   118.41327   177.53669
   24    23 S   H3   HH21    14     1.01423   123.88762   179.50268
   25    23 S   H3   HH22    15     1.01472   119.84999     0.30001
  11   6   5   4  10   6   5   1   9   5   4   8   5   4   7   4
   3   7   3   5   4   1   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    15     6    10    11    13    14  
   10    11     7     8     9    12  
    8     9    12    10    11  
    9  
   12    15    18    10    11    13    14    16    17  
   11    13    14    12    15  
   13    14    12    15  
   15    18    20    19    13    14    16    17  
   14    16    17    15    18  
   16    17    15    18  
   18    20    21    23    19    16    17  
   17    18    19    20  
   18    19    20  
   20    21    23    19    22    24    25  
   20    21    23  
   21    23    22    24    25  
   23    22    24    25  
   23  
   24    25  
   25  
    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   3.5000   0.0660  -0.0200   1.9750   1.7500   0.000085900  -0.754493700
   13   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   14   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   15   3.5000   0.0660   0.0400   1.9750   1.7500   0.000085900  -0.754493700
   16   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   17   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   18   3.2500   0.1700  -0.6200   1.8380   1.6250  -0.098957700   1.177961700
   19   0.5000   0.0300   0.3400   0.9960   0.8600   0.079817800  -1.129220000
   20   2.2500   0.0500   0.5300   1.2880   1.1250  -0.026970600   0.118943300
   21   3.2500   0.1700  -0.7850   2.4700   2.2000   0.145336600 -18.837580000
   22   0.5000   0.0300   0.3400   0.9960   0.8600   0.079817800  -1.129220000
   23   3.2500   0.1700  -0.7850   1.8380   1.6250  -0.098957700   1.177961700
   24   0.5000   0.0300   0.3600   0.9960   0.8600   0.079817800  -1.129220000
   25   0.5000   0.0300   0.3600   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     9   268.000  1.529
    5     6   340.000  1.090
    7     8   570.000  1.229
    9    12   268.000  1.529
    9    10   340.000  1.090
    9    11   340.000  1.090
   12    15   268.000  1.529
   12    13   340.000  1.090
   12    14   340.000  1.090
   15    18   382.000  1.448
   15    16   340.000  1.090
   15    17   340.000  1.090
   18    20   382.000  1.385
   18    19   434.000  1.010
   20    21   500.000  1.261
   20    23   382.000  1.385
   21    22   434.000  1.010
   23    24   434.000  1.010
   23    25   434.000  1.010
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    58.35000  112.70000
    5     9    10    37.50000  110.70000
    5     9    11    37.50000  110.70000
    9     5     7    63.00000  111.10000
    9    12    15    58.35000  112.70000
    9    12    13    37.50000  110.70000
    9    12    14    37.50000  110.70000
   12    15    18    80.00000  111.20000
   12    15    16    37.50000  110.70000
   12    15    17    37.50000  110.70000
   15    18    20    50.00000  120.50000
   15    18    19    35.00000  109.50000
   18    20    21    70.00000  124.10000
   18    20    23    70.00000  111.80000
   20    21    22    35.00000  113.00000
   20    23    24    50.00000  112.50000
   20    23    25    50.00000  112.50000
   23    20    21    70.00000  124.10000
   19    18    20    50.00000  112.50000
   25    23    24    43.60000  106.40000
    6     5     7    35.00000  109.50000
    6     5     9    37.50000  110.70000
   10     9    12    37.50000  110.70000
   11     9    12    37.50000  110.70000
   11     9    10    33.00000  107.80000
   13    12    15    37.50000  110.70000
   14    12    15    37.50000  110.70000
   14    12    13    33.00000  107.80000
   16    15    18    35.00000  109.50000
   17    15    18    35.00000  109.50000
   17    15    16    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     9    12   0.42250  1.0 1.0
    1     5     9    12  -0.48100 -1.0 2.0
    1     5     9    12   0.35650  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    15   0.65000  1.0 1.0
    5     9    12    15  -0.02500 -1.0 2.0
    5     9    12    15   0.10000  1.0 3.0
    5     9    12    13   0.15000  1.0 3.0
    5     9    12    14   0.15000  1.0 3.0
    7     5     9    12  -0.84850  1.0 1.0
    7     5     9    12  -0.22800 -1.0 2.0
    7     5     9    12   0.29250  1.0 3.0
    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    15    18   1.36600  1.0 1.0
    9    12    15    18  -0.11450 -1.0 2.0
    9    12    15    18   0.24250  1.0 3.0
    9    12    15    16   0.15000  1.0 3.0
    9    12    15    17   0.15000  1.0 3.0
   12    15    18    20   0.91450  1.0 1.0
   12    15    18    20   0.12150 -1.0 2.0
   12    15    18    20  -0.24900  1.0 3.0
   12    15    18    19  -0.09500  1.0 1.0
   12    15    18    19  -0.20850 -1.0 2.0
   12    15    18    19   0.20900  1.0 3.0
   15    18    20    21   3.96800 -1.0 2.0
   15    18    20    23   3.96800 -1.0 2.0
   18    20    21    22   4.00000 -1.0 2.0
   18    20    23    24   1.00000 -1.0 2.0
   18    20    23    25   1.00000 -1.0 2.0
   21    20    23    24   1.00000 -1.0 2.0
   21    20    23    25   1.00000 -1.0 2.0
   23    20    21    22   4.00000 -1.0 2.0
   19    18    20    21   1.00000 -1.0 2.0
   19    18    20    23   1.00000 -1.0 2.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     9    12   0.15000  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    15   0.15000  1.0 3.0
   10     9    12    13   0.15000  1.0 3.0
   10     9    12    14   0.15000  1.0 3.0
   11     9    12    15   0.15000  1.0 3.0
   11     9    12    13   0.15000  1.0 3.0
   11     9    12    14   0.15000  1.0 3.0
   13    12    15    18  -0.29100  1.0 3.0
   13    12    15    16   0.15000  1.0 3.0
   13    12    15    17   0.15000  1.0 3.0
   14    12    15    18  -0.29100  1.0 3.0
   14    12    15    16   0.15000  1.0 3.0
   14    12    15    17   0.15000  1.0 3.0
   16    15    18    20   0.08850  1.0 3.0
   16    15    18    19   0.00000  1.0 1.0
   17    15    18    20   0.08850  1.0 3.0
   17    15    18    19   0.00000  1.0 1.0
    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
   19    20    18    15   1.00000 -1.0 2.0
   18    23    20    21  10.50000 -1.0 2.0
   25    20    23    24   1.00000 -1.0 2.0
END
