* LIGAND DATABASE FILE (OPLS2005)
*
PTRE     25    25     41     60     116
    1     0 M   N    _N__     1    15.08416    37.38198   110.96426
    2     1 S   H    _H__    25     1.01000    16.30923   102.57362
    3     1 M   CT1  _CA_     2     1.45808   126.09294    22.79755
    4     3 S   HC   _HA_    12     1.11300   107.92645   -43.69667
    5     3 M   CO3  _C__     3     1.53707   109.70461  -161.05048
    6     5 S   O2Z  _O__     4     1.22980   121.38307  -122.83854
    7     3 S   CT   _CB_     5     1.54016   109.28379    73.42734
    8     7 S   HC   _HB2    13     1.11300   107.51317   -58.83872
    9     7 S   HC   _HB3    14     1.11300   107.51318    58.85920
   10     5 S   O2Z  _OXT    24     1.36400   118.61695    57.16145
   11     7 S   CA   _CG_     6     1.51672   117.23343  -179.98864
   12    11 S   CA   _CD1     7     1.40670   119.97519   -90.95468
   13    12 S   HA   _HD1    15     1.10100   119.91984     0.16598
   14    11 S   CA   _CD2     8     1.40590   120.27130    90.02711
   15    14 S   HA   _HD2    16     1.10100   119.92247    -0.08402
   16    12 S   CA   _CE1     9     1.40577   120.16026  -179.83382
   17    16 S   HA   _HE1    17     1.10100   119.99565  -179.80050
   18    14 S   CA   _CE2    10     1.40557   120.15500   179.91588
   19    18 S   HA   _HE2    18     1.10100   119.99301   179.63001
   20    16 S   CA   _CZ_    11     1.40551   120.00859     0.19935
   21    20 S   OS   _OH_    23     1.36400   119.89897  -179.80654
   22    21 M   P3   _P__    19     1.67176   101.85877   179.99511
   23    22 S   O2Z  _O2P    20     1.67176   108.80671  -154.92878
   24    22 S   O2Z  _O3P    21     1.67176   108.80731   -36.52113
   25    22 S   O2Z  _O1P    22     1.66386   110.12762    84.27534
  10   4  10   7   6   2  10   4   3   1   9   8   4   6   3   6
   3   4   2   5   4   3   2   1   1
    3     5     6     7    11     4     8     9    10     2  
    3     4     5     7  
    5     6     7    11    12    14     4     8     9    10  
    8     9    10     5     6     7    11  
    6     7    11     8     9    10  
    7    10  
   11    12    14    16    18     8     9    13    15    10  
    9    11    12    14  
   11    12    14  
    0  
   12    14    16    18    20    13    15    17    19  
   14    16    18    20    13    15    17    21  
   17    14    16    20  
   16    18    20    15    19    21  
   19    18    20  
   18    20    17    19    22    21  
   21    18    20  
   20    19    22    21  
   21    20  
   22    23    24    25    21  
   22    23    24    25  
   23    24    25  
   24    25  
   25  
    0  
NBON
    1   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
    2   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
    3   3.5000   0.0660   0.040000   1.9750   1.7500   0.005000000  -0.741685710
    4   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    5   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
    6   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
    7   3.5000   0.0660  -0.005000   1.9750   1.7500   0.005000000  -0.741685710
    8   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
    9   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   10   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   11   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   12   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   13   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   14   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   15   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   16   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   17   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   18   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   19   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   20   3.5500   0.0700   0.140000   2.5000   1.7750   0.001000000  -0.843144165
   21   2.8500   0.1400  -0.700000   1.7660   1.5600   0.020110767  -0.896042159
   22   3.7400   0.2000   1.919900   2.1070   1.8700   0.005000000   0.000000000
   23   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
   24   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
   25   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
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   656.000  1.250
    5    10   656.000  1.250
    7    11   317.000  1.510
    7     8   340.000  1.090
    7     9   340.000  1.090
   11    12   469.000  1.400
   11    14   469.000  1.400
   12    16   469.000  1.400
   12    13   367.000  1.080
   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    20   469.000  1.400
   18    19   367.000  1.080
   20    21   450.000  1.364
   22    23   525.000  1.516
   22    24   525.000  1.516
   22    25   525.000  1.516
   22    21   230.000  1.630
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    70.00000  117.00000
    3     5    10    70.00000  117.00000
    3     7    11    63.00000  114.00000
    3     7     8    37.50000  110.70000
    3     7     9    37.50000  110.70000
    7     3     5    63.00000  111.10000
    7    11    12    70.00000  120.00000
    7    11    14    70.00000  120.00000
   11    12    16    63.00000  120.00000
   11    12    13    35.00000  120.00000
   11    14    18    63.00000  120.00000
   11    14    15    35.00000  120.00000
   12    16    20    63.00000  120.00000
   12    16    17    35.00000  120.00000
   14    11    12    63.00000  120.00000
   14    18    20    63.00000  120.00000
   14    18    19    35.00000  120.00000
   16    20    18    63.00000  120.00000
   16    20    21    70.00000  120.00000
   18    20    21    70.00000  120.00000
   20    21    22    75.00000  115.92300
    4     3     5    35.00000  109.50000
    4     3     7    37.50000  110.70000
    8     7    11    35.00000  109.50000
    9     7    11    35.00000  109.50000
    9     7     8    33.00000  107.80000
   13    12    16    35.00000  120.00000
   15    14    18    35.00000  120.00000
   17    16    20    35.00000  120.00000
   19    18    20    35.00000  120.00000
   24    22    23   140.00000  114.00000
   25    22    23   140.00000  114.00000
   25    22    24   140.00000  114.00000
   21    22    23   100.00000  107.00000
   21    22    24   100.00000  107.00000
   21    22    25   100.00000  107.00000
   10     5     6    80.00000  126.00000
    2     1     3    38.00000  118.40000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     5    10   0.00000  1.0 1.0
    1     3     7    11   0.42250  1.0 1.0
    1     3     7    11  -0.48100 -1.0 2.0
    1     3     7    11   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    11    12   0.00000  1.0 1.0
    3     7    11    14   0.00000  1.0 1.0
    5     3     7    11  -0.84850  1.0 1.0
    5     3     7    11  -0.22800 -1.0 2.0
    5     3     7    11   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     3     5    10   0.00000  1.0 1.0
    7    11    12    16   3.62500 -1.0 2.0
    7    11    12    13   3.62500 -1.0 2.0
    7    11    14    18   3.62500 -1.0 2.0
    7    11    14    15   3.62500 -1.0 2.0
   11    12   -16    20   3.62500 -1.0 2.0
   11    12    16    17   3.62500 -1.0 2.0
   11    14    18    20   3.62500 -1.0 2.0
   11    14    18    19   3.62500 -1.0 2.0
   12    11   -14    18   3.62500 -1.0 2.0
   12    11    14    15   3.62500 -1.0 2.0
   12    16    20    18   3.62500 -1.0 2.0
   12    16    20    21   3.62500 -1.0 2.0
   14    11   -12    16   3.62500 -1.0 2.0
   14    11    12    13   3.62500 -1.0 2.0
   14    18    20    16   3.62500 -1.0 2.0
   14    18    20    21   3.62500 -1.0 2.0
   16    20    21    22   0.54700 -1.0 2.0
   18    20    21    22   0.54700 -1.0 2.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     5    10   0.00000  1.0 1.0
    4     3     7    11   0.23100  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    11    12   0.00000  1.0 1.0
    8     7    11    14   0.00000  1.0 1.0
    9     7    11    12   0.00000  1.0 1.0
    9     7    11    14   0.00000  1.0 1.0
   13    12    16    20   3.62500 -1.0 2.0
   13    12    16    17   3.62500 -1.0 2.0
   15    14    18    20   3.62500 -1.0 2.0
   15    14    18    19   3.62500 -1.0 2.0
   17    16    20    18   3.62500 -1.0 2.0
   17    16    20    21   3.62500 -1.0 2.0
   19    18    20    16   3.62500 -1.0 2.0
   19    18    20    21   3.62500 -1.0 2.0
   23    22    21    20   0.00000  1.0 1.0
   24    22    21    20   0.00000  1.0 1.0
   25    22    21    20   0.00000  1.0 1.0
    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
IPHI
   10     3     5     6  10.50000 -1.0 2.0
   12    14    11     7   4.00000 -1.0 2.0
   16    13    12    11   1.10000 -1.0 2.0
   18    15    14    11   1.10000 -1.0 2.0
   20    17    16    12   1.10000 -1.0 2.0
   20    19    18    14   1.10000 -1.0 2.0
   18    21    20    16   4.00000 -1.0 2.0
END
