* LIGAND DATABASE FILE (OPLS2005)
*
PTRB     26    26     44     62     123
    1     0 M   NP   _N__     1    15.08416    37.38198   110.96426
    2     1 S   H    _H1_    24     1.01000    23.49760    72.94955
    3     1 S   H    _H2_    25     1.01000    87.09706   -89.32929
    4     1 S   H    _H3_    26     1.01000   112.19667   160.83813
    5     1 M   CT1  _CA_     2     1.45808   126.09294    22.79755
    6     5 S   HC   _HA_    12     1.11300   107.92645   -43.69667
    7     5 M   C    _C__     3     1.53707   109.70461  -161.05048
    8     7 S   O    _O__     4     1.22980   121.38307  -122.83854
    9     5 S   CT   _CB_     5     1.54016   109.28379    73.42734
   10     9 S   HC   _HB2    13     1.11300   107.51317   -58.83872
   11     9 S   HC   _HB3    14     1.11300   107.51318    58.85920
   12     9 S   CA   _CG_     6     1.51672   117.23343  -179.98864
   13    12 S   CA   _CD1     7     1.40670   119.97519   -90.95468
   14    13 S   HA   _HD1    15     1.10100   119.91984     0.16598
   15    12 S   CA   _CD2     8     1.40590   120.27130    90.02711
   16    15 S   HA   _HD2    16     1.10100   119.92247    -0.08402
   17    13 S   CA   _CE1     9     1.40577   120.16026  -179.83382
   18    17 S   HA   _HE1    17     1.10100   119.99565  -179.80050
   19    15 S   CA   _CE2    10     1.40557   120.15500   179.91588
   20    19 S   HA   _HE2    18     1.10100   119.99301   179.63001
   21    17 S   CA   _CZ_    11     1.40551   120.00859     0.19935
   22    21 S   OS   _OH_    23     1.36400   119.89897  -179.80654
   23    22 M   P3   _P__    19     1.67176   101.85877   179.99511
   24    23 S   O2Z  _O2P    20     1.67176   108.80671  -154.92878
   25    23 S   O2Z  _O3P    21     1.67176   108.80731   -36.52113
   26    23 S   O2Z  _O1P    22     1.66386   110.12762    84.27534
  11   6   5   4   9   6   5   1   9   4   3   9   8   4   6   3
   6   3   4   2   5   4   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    23    22  
   22    19    21  
   21    20    23    22  
   22    21  
   23    24    25    26    22  
   23    24    25    26  
   24    25    26  
   25    26  
   26  
    0  
NBON
    1   3.2500   0.1700  -0.300000   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.330000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.330000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.330000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.250000   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
    7   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
    8   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
    9   3.5000   0.0660  -0.005000   1.9750   1.7500   0.005000000  -0.741685710
   10   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   13   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   14   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   15   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   16   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   17   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   18   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   19   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   20   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   21   3.5500   0.0700   0.140000   2.5000   1.7750   0.001000000  -0.843144165
   22   2.8500   0.1400  -0.700000   1.7660   1.5600   0.020110767  -0.896042159
   23   3.7400   0.2000   1.919900   2.1070   1.8700   0.005000000   0.000000000
   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
   26   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
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   450.000  1.364
   23    24   525.000  1.516
   23    25   525.000  1.516
   23    26   525.000  1.516
   23    22   230.000  1.630
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    70.00000  120.00000
   19    21    22    70.00000  120.00000
   21    22    23    75.00000  115.92300
    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
   25    23    24   140.00000  114.00000
   26    23    24   140.00000  114.00000
   26    23    25   140.00000  114.00000
   22    23    24   100.00000  107.00000
   22    23    25   100.00000  107.00000
   22    23    26   100.00000  107.00000
    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
   17    21    22    23   0.54700 -1.0 2.0
   19    21    22    23   0.54700 -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
   24    23    22    21   0.00000  1.0 1.0
   25    23    22    21   0.00000  1.0 1.0
   26    23    22    21   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
   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   4.00000 -1.0 2.0
END
