* LIGAND DATABASE FILE (OPLS2001)
*
ARN      23    22     36     52     107
    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   109.50007   -60.01550
    9     7 S   HC   _HB3    15     1.09000   109.50002    59.98466
   10     7 S   CT   _CG_     6     1.54539   119.58079   179.98022
   11    10 S   HC   _HG2    16     1.09000   109.50009   -59.99654
   12    10 S   HC   _HG3    17     1.09000   109.50006    60.00341
   13    10 S   CT   _CD_     7     1.52886   118.94520  -180.00000
   14    13 S   HC   _HD2    18     1.09000   109.50012   -59.99521
   15    13 S   HC   _HD3    19     1.09000   109.49986    60.00497
   16    13 S   NY   _NE_     8     1.46632   112.30629  -180.00000
   17    16 S   H3   _HE_    20     1.01000   115.32766    91.74306
   18    16 S   CZ1  _CZ_     9     1.34555   124.67219   -88.25693
   19    18 S   NZ   _NH1    10     1.35073   120.32497    -2.95287
   20    19 S   H    HH11    21     1.01000   119.99995  -180.00000
   21    18 S   NY   _NH2    11     1.34816   118.41318   177.53677
   22    21 S   H3   HH21    22     1.01000   120.00003   180.00000
   23    21 S   H3   HH22    23     1.01000   120.00001    -0.02798
   9   4  10   6   5   1   9   5   4   8   5   4   7   4   3   7
   3   5   4   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    21    14    15    17  
   15    17    16    18  
   17    16    18  
   18    19    21    17    20    22    23  
   18    19    21  
   19    21    20    22    23  
   21    20    22    23  
   21  
   22    23  
   23  
    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  -0.0200   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   0.0400   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  -0.6200   1.8380   1.6250  -0.098957700   1.177961700
   17   0.5000   0.0300   0.3400   0.9960   0.8600   0.079817800  -1.129220000
   18   2.2500   0.0500   0.5300   1.2880   1.1250  -0.026970600   0.118943300
   19   3.2500   0.1700  -0.7850   2.4700   2.2000   0.145336600 -18.837580000
   20   0.5000   0.0300   0.3400   0.9960   0.8600   0.079817800  -1.129220000
   21   3.2500   0.1700  -0.7850   1.8380   1.6250  -0.098957700   1.177961700
   22   0.5000   0.0300   0.3600   0.9960   0.8600   0.079817800  -1.129220000
   23   0.5000   0.0300   0.3600   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   382.000  1.448
   13    14   340.000  1.090
   13    15   340.000  1.090
   16    18   382.000  1.385
   16    17   434.000  1.010
   18    19   500.000  1.261
   18    21   382.000  1.385
   19    20   434.000  1.010
   21    22   434.000  1.010
   21    23   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  120.50000
   13    16    17    35.00000  109.50000
   16    18    19    70.00000  124.10000
   16    18    21    70.00000  111.80000
   18    19    20    35.00000  113.00000
   18    21    22    50.00000  112.50000
   18    21    23    50.00000  112.50000
   21    18    19    70.00000  124.10000
    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    50.00000  112.50000
   23    21    22    43.60000  106.40000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     7    10   0.42250  1.0 1.0
    1     3     7    10  -0.48100 -1.0 2.0
    1     3     7    10   0.35650  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  -0.84850  1.0 1.0
    5     3     7    10  -0.22800 -1.0 2.0
    5     3     7    10   0.29250  1.0 3.0
    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    21   3.96800 -1.0 2.0
   16    18    19    20   4.00000 -1.0 2.0
   16    18    21    22   1.00000 -1.0 2.0
   16    18    21    23   1.00000 -1.0 2.0
   19    18    21    22   1.00000 -1.0 2.0
   19    18    21    23   1.00000 -1.0 2.0
   21    18    19    20   4.00000 -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   1.00000 -1.0 2.0
   17    16    18    21   1.00000 -1.0 2.0
IPHI
   17    18    16    13   1.00000 -1.0 2.0
   16    21    18    19  10.50000 -1.0 2.0
   23    18    21    22   1.00000 -1.0 2.0
END
