* LIGAND DATABASE FILE (OPLS2001)
*
PHEB     22    22     37     57     107
    1     0 M   N3   _N__     1    25.29761   134.67942   145.27448
    2     1 S   H    _H1_    20     1.01000   130.93314  -141.55532
    3     1 S   H    _H2_    21     1.01000   115.56204    63.86155
    4     1 S   H    _H3_    22     1.01000    37.28054   152.76401
    5     1 M   CT1  _CA_     2     1.45046    73.10765   -40.11118
    6     5 S   HC   _HA_    12     1.11300   108.77568   169.81404
    7     5 M   C    _C__     3     1.52609   108.26406    51.76788
    8     7 S   O    _O__     4     1.23206   119.55018     0.02798
    9     5 S   CT   _CB_     5     1.53440   110.44568   -70.87509
   10     9 S   HC   _HB2    13     1.11300   107.95322   -59.09496
   11     9 S   HC   _HB3    14     1.11300   107.95325    59.07063
   12     9 S   CA   _CG_     6     1.51287   115.52633   180.00000
   13    12 S   CA   _CD1     7     1.40625   119.85896    90.00767
   14    13 S   HA   _HD1    15     1.10100   119.99430    -0.28667
   15    12 S   CA   _CD2     8     1.40544   120.14895   -89.97547
   16    15 S   HA   _HD2    16     1.10100   120.00313     0.26095
   17    13 S   CA   _CE1     9     1.40547   120.01149   179.71401
   18    17 S   HA   _HE1    17     1.10100   119.99178  -179.81025
   19    15 S   CA   _CE2    10     1.40630   119.99369  -179.73905
   20    19 S   HA   _HE2    18     1.10100   120.00541   179.86152
   21    17 S   CA   _CZ_    11     1.40526   120.01638     0.19077
   22    21 S   HA   _HZ_    19     1.10100   120.00183   179.94766
  11   6   5   4   9   6   5   1   9   4   3   9   8   4   6   3
   5   3   3   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    13    15     6    10    11  
   10    11     7     8     9    12  
    8     9    12    10    11  
    9  
   12    13    15    17    19    10    11    14    16  
   11    12    13    15  
   12    13    15  
   13    15    17    19    21    14    16    18    20  
   15    17    19    21    14    16    18    22  
   18    15    17    21  
   17    19    21    16    20    22  
   20    19    21  
   19    21    18    20    22  
   22    19    21  
   21    20    22  
   22    21  
   22  
    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  -0.0050   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   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   13   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   14   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   15   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   16   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   17   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   18   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   19   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   20   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   21   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   22   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
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   317.000  1.510
    9    10   340.000  1.090
    9    11   340.000  1.090
   12    13   469.000  1.400
   12    15   469.000  1.400
   13    17   469.000  1.400
   13    14   367.000  1.080
   15    19   469.000  1.400
   15    16   367.000  1.080
   17    21   469.000  1.400
   17    18   367.000  1.080
   19    21   469.000  1.400
   19    20   367.000  1.080
   21    22   367.000  1.080
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    63.00000  114.00000
    5     9    10    37.50000  110.70000
    5     9    11    37.50000  110.70000
    9     5     7    63.00000  111.10000
    9    12    13    70.00000  120.00000
    9    12    15    70.00000  120.00000
   12    13    17    63.00000  120.00000
   12    13    14    35.00000  120.00000
   12    15    19    63.00000  120.00000
   12    15    16    35.00000  120.00000
   13    17    21    63.00000  120.00000
   13    17    18    35.00000  120.00000
   15    12    13    63.00000  120.00000
   15    19    21    63.00000  120.00000
   15    19    20    35.00000  120.00000
   17    21    19    63.00000  120.00000
   17    21    22    35.00000  120.00000
   19    21    22    35.00000  120.00000
    6     5     7    35.00000  109.50000
    6     5     9    37.50000  110.70000
   10     9    12    35.00000  109.50000
   11     9    12    35.00000  109.50000
   11     9    10    33.00000  107.80000
   14    13    17    35.00000  120.00000
   16    15    19    35.00000  120.00000
   18    17    21    35.00000  120.00000
   20    19    21    35.00000  120.00000
    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    13   0.00000  1.0 1.0
    5     9    12    15   0.00000  1.0 1.0
    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    13    17   3.62500 -1.0 2.0
    9    12    13    14   3.62500 -1.0 2.0
    9    12    15    19   3.62500 -1.0 2.0
    9    12    15    16   3.62500 -1.0 2.0
   12    13   -17    21   3.62500 -1.0 2.0
   12    13    17    18   3.62500 -1.0 2.0
   12    15    19    21   3.62500 -1.0 2.0
   12    15    19    20   3.62500 -1.0 2.0
   13    12   -15    19   3.62500 -1.0 2.0
   13    12    15    16   3.62500 -1.0 2.0
   13    17    21    19   3.62500 -1.0 2.0
   13    17    21    22   3.62500 -1.0 2.0
   15    12   -13    17   3.62500 -1.0 2.0
   15    12    13    14   3.62500 -1.0 2.0
   15    19    21    17   3.62500 -1.0 2.0
   15    19    21    22   3.62500 -1.0 2.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     9    12   0.23100  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    13   0.00000  1.0 1.0
   10     9    12    15   0.00000  1.0 1.0
   11     9    12    13   0.00000  1.0 1.0
   11     9    12    15   0.00000  1.0 1.0
   14    13    17    21   3.62500 -1.0 2.0
   14    13    17    18   3.62500 -1.0 2.0
   16    15    19    21   3.62500 -1.0 2.0
   16    15    19    20   3.62500 -1.0 2.0
   18    17    21    19   3.62500 -1.0 2.0
   18    17    21    22   3.62500 -1.0 2.0
   20    19    21    17   3.62500 -1.0 2.0
   20    19    21    22   3.62500 -1.0 2.0
    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
   13    15    12     9   4.00000 -1.0 2.0
   17    14    13    12   1.10000 -1.0 2.0
   19    16    15    12   1.10000 -1.0 2.0
   21    18    17    13   1.10000 -1.0 2.0
   21    20    19    15   1.10000 -1.0 2.0
   19    22    21    17   1.10000 -1.0 2.0
END
