* LIGAND DATABASE FILE (OPLS2001)
*
PHEZ     23    23     39     61     113
    1     0 M   N3   _N__     1    40.09208    73.13852  -115.42339
    2     1 S   H    _H1_    21     1.00987    52.83993  -156.54949
    3     1 S   H    _H2_    22     1.01031   144.08238   -86.07998
    4     1 S   H    _H3_    23     1.00979   106.18753   101.00676
    5     1 M   CT   _CA_     2     1.45142    61.02482    -2.67862
    6     5 S   HC   _HA_    13     1.11299   108.75914   -83.83038
    7     5 M   C    _C__     3     1.52555   108.21815   158.13640
    8     7 S   O2   _O__     4     1.23199   119.59126     0.02798
    9     7 S   O2   _OXT    12     1.36409   116.24478  -180.00000
   10     5 S   CT   _CB_     5     1.53410   110.41560    35.50211
   11    10 S   HC   _HB2    14     1.11280   107.97926   -59.14598
   12    10 S   HC   _HB3    15     1.11264   107.97353    59.07639
   13    10 S   CA   _CG_     6     1.51292   115.50384   179.96044
   14    13 S   CA   _CD1     7     1.40640   119.85901    89.98327
   15    14 S   HA   _HD1    16     1.10078   119.98538    -0.21489
   16    13 S   CA   _CD2     8     1.40581   120.16783   -89.95184
   17    16 S   HA   _HD2    17     1.10071   119.97827     0.20842
   18    14 S   CA   _CE1     9     1.40569   120.03245   179.72234
   19    18 S   HA   _HE1    18     1.10033   119.98842  -179.75772
   20    16 S   CA   _CE2    10     1.40619   119.97621  -179.75853
   21    20 S   HA   _HE2    19     1.10093   119.97955   179.86583
   22    18 S   CA   _CZ_    11     1.40478   119.99396     0.21029
   23    22 S   HA   _HZ_    20     1.10138   119.97204   179.94405
  12   6   5   4  10   7   6   2   1   9   4   3   9   8   4   6
   3   5   3   3   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    14    16     9     6    11    12  
   11    12     7     8     9    10    13  
    8    10    13     9    11    12  
   10     9  
   10  
   13    14    16    18    20    11    12    15    17  
   12    13    14    16  
   13    14    16  
   14    16    18    20    22    15    17    19    21  
   16    18    20    22    15    17    19    23  
   19    16    18    22  
   18    20    22    17    21    23  
   21    20    22  
   20    22    19    21    23  
   23    20    22  
   22    21    23  
   23    22  
   23  
    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  -0.0050   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   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   14   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   15   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   16   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   17   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   18   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   19   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   20   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   21   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   22   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   23   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    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   317.000  1.510
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    14   469.000  1.400
   13    16   469.000  1.400
   14    18   469.000  1.400
   14    15   367.000  1.080
   16    20   469.000  1.400
   16    17   367.000  1.080
   18    22   469.000  1.400
   18    19   367.000  1.080
   20    22   469.000  1.400
   20    21   367.000  1.080
   22    23   367.000  1.080
THET
    1     5     7    80.00000  109.26000
    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    70.00000  112.17500
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    70.00000  120.00000
   10    13    16    70.00000  120.00000
   13    14    18    63.00000  120.00000
   13    14    15    35.00000  120.00000
   13    16    20    63.00000  120.00000
   13    16    17    35.00000  120.00000
   14    18    22    63.00000  120.00000
   14    18    19    35.00000  120.00000
   16    13    14    63.00000  120.00000
   16    20    22    63.00000  120.00000
   16    20    21    35.00000  120.00000
   18    22    20    63.00000  120.00000
   18    22    23    35.00000  120.00000
   20    22    23    35.00000  120.00000
    9     7     8    80.00000  126.00000
    6     5     7    35.00000  109.50000
    6     5    10    37.50000  110.70000
   11    10    13    35.00000  109.50000
   12    10    13    35.00000  109.50000
   12    10    11    33.00000  107.80000
   15    14    18    35.00000  120.00000
   17    16    20    35.00000  120.00000
   19    18    22    35.00000  120.00000
   21    20    22    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   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    13   1.24050  1.0 1.0
    1     5    10    13   0.48100 -1.0 2.0
    1     5    10    13   1.08150  1.0 3.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    5    10    13    14   0.04150 -1.0 2.0
    5    10    13    16   0.04150 -1.0 2.0
    7     5    10    13  -2.95950  1.0 1.0
    7     5    10    13   0.02300  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    14    18   3.62500 -1.0 2.0
   10    13    14    15   3.62500 -1.0 2.0
   10    13    16    20   3.62500 -1.0 2.0
   10    13    16    17   3.62500 -1.0 2.0
   13    14   -18    22   3.62500 -1.0 2.0
   13    14    18    19   3.62500 -1.0 2.0
   13    16    20    22   3.62500 -1.0 2.0
   13    16    20    21   3.62500 -1.0 2.0
   14    13   -16    20   3.62500 -1.0 2.0
   14    13    16    17   3.62500 -1.0 2.0
   14    18    22    20   3.62500 -1.0 2.0
   14    18    22    23   3.62500 -1.0 2.0
   16    13   -14    18   3.62500 -1.0 2.0
   16    13    14    15   3.62500 -1.0 2.0
   16    20    22    18   3.62500 -1.0 2.0
   16    20    22    23   3.62500 -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   0.43200  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    14   0.00000  1.0 1.0
   11    10    13    16   0.00000  1.0 1.0
   12    10    13    14   0.00000  1.0 1.0
   12    10    13    16   0.00000  1.0 1.0
   15    14    18    22   3.62500 -1.0 2.0
   15    14    18    19   3.62500 -1.0 2.0
   17    16    20    22   3.62500 -1.0 2.0
   17    16    20    21   3.62500 -1.0 2.0
   19    18    22    20   3.62500 -1.0 2.0
   19    18    22    23   3.62500 -1.0 2.0
   21    20    22    18   3.62500 -1.0 2.0
   21    20    22    23   3.62500 -1.0 2.0
    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
   14    16    13    10   4.00000 -1.0 2.0
   18    15    14    13   1.10000 -1.0 2.0
   20    17    16    13   1.10000 -1.0 2.0
   22    19    18    14   1.10000 -1.0 2.0
   22    21    20    16   1.10000 -1.0 2.0
   20    23    22    18   1.10000 -1.0 2.0
END
