* LIGAND DATABASE FILE (OPLS2005)
*
NMY      24    24     39     56     110
    1     0 M   N    _N__     1     1.33000   115.43937   180.00000
    2     1 M   CT1  _CA_     2     1.45790   122.93801   180.00000
    3     2 S   HC   _HA_     3     1.11263   107.93607   300.00000
    4     1 M   CT   _CN_     4     1.50025   120.00003    -0.00000
    5     4 S   HC   HCN1     5     1.09035   109.46846     0.00000
    6     4 S   HC   HCN2     6     1.09068   109.50307   120.00000
    7     4 S   HC   HCN3     7     1.08972   109.54756   240.00000
    8     2 S   CT   _CB_     8     1.54101   109.24285    60.00000
    9     8 S   HC   1HB_     9     1.11217   107.50611   -58.81943
   10     8 S   HC   2HB_    10     1.11313   107.48083    58.90580
   11     2 M   C    _C__    23     1.53651   109.70394   180.00000
   12    11 S   O    _O__    24     1.22988   121.42043     0.00000
   13     8 S   CA   _CG_    11     1.51706   117.19966   180.00000
   14    13 S   CA   _CD1    12     1.40645   119.97515   -90.92705
   15    14 S   HA   _HD1    13     1.10138   119.93357     0.14804
   16    13 S   CA   _CD2    14     1.40595   120.21603    90.03907
   17    16 S   HA   _HD2    15     1.10077   119.94574    -0.08623
   18    14 S   CA   _CE1    16     1.40546   120.15022  -179.81762
   19    18 S   HA   _HE1    17     1.10141   120.04337  -179.84174
   20    16 S   CA   _CE2    18     1.40569   120.09582   179.91153
   21    20 S   HA   _HE2    19     1.10160   119.97793   179.65622
   22    18 S   CA   _CZ_    20     1.40573   120.00813     0.21489
   23    22 S   OH   _OH_    21     1.36474   119.91977  -179.78878
   24    23 S   HO   _HH_    22     0.95981   113.67406   179.90935
  12  13   7   5   2   1   1  11   5   4   2   1   9   8   4   6
   3   6   3   4   2   2   1   1
    2     3     4     5     6     7     8     9    10    13    11    12  
    3     4     5     6     7     8     9    10    13    14    16    11    12  
    4     8     9    10    13    11    12  
    5     6     7     8    11  
    6     7  
    7  
    0  
    9    10    13    14    15    16    17    18    20    11    12  
   10    13    14    16    11  
   13    14    16    11  
   12    13  
    0  
   14    15    16    17    18    19    20    21    22  
   15    16    17    18    19    20    22    23  
   16    18    19    22  
   17    18    20    21    22    23  
   20    21    22  
   19    20    21    22    23    24  
   20    22    23  
   21    22    23    24  
   22    23  
   23    24  
   24  
    0  
NBON
    1   3.2500   0.1700  -0.3800   1.8100   1.6000   0.054801302  -1.445846770
    2   3.5000   0.0660   0.1400   1.9750   1.7500   0.005000000  -0.741685710
    3   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    4   3.5000   0.0660   0.0000   1.9750   1.7500   0.005000000  -0.741685710
    5   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    6   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    7   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    8   3.5000   0.0660  -0.0050   1.9750   1.7500   0.005000000  -0.741685710
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   11   3.7500   0.1050   0.5000   1.9250   1.7000   0.001000000  -0.126889456
   12   2.9600   0.2100  -0.5000   1.5250   1.4250   0.001000000  -1.480495490
   13   3.5500   0.0700  -0.1150   2.5000   1.7750   0.001000000  -0.843144165
   14   3.5500   0.0700  -0.1150   2.0020   1.7750   0.001000000  -0.843144165
   15   2.4200   0.0300   0.1150   1.3810   1.2100   0.030040813   0.268726247
   16   3.5500   0.0700  -0.1150   2.0020   1.7750   0.001000000  -0.843144165
   17   2.4200   0.0300   0.1150   1.3810   1.2100   0.030040813   0.268726247
   18   3.5500   0.0700  -0.1150   2.0020   1.7750   0.001000000  -0.843144165
   19   2.4200   0.0300   0.1150   1.3810   1.2100   0.030040813   0.268726247
   20   3.5500   0.0700  -0.1150   2.0020   1.7750   0.001000000  -0.843144165
   21   2.4200   0.0300   0.1150   1.3810   1.2100   0.030040813   0.268726247
   22   3.5500   0.0700   0.1500   2.0020   1.7750   0.001000000  -0.843144165
   23   3.0700   0.1700  -0.5850   1.7660   1.5600   0.021068034  -0.322181743
   24   0.5000   0.0300   0.4350   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   337.000  1.449
    1     4   337.000  1.449
    2     3   340.000  1.090
    2     8   268.000  1.529
    2    11   317.000  1.522
    4     5   340.000  1.090
    4     6   340.000  1.090
    4     7   340.000  1.090
    8     9   340.000  1.090
    8    10   340.000  1.090
    8    13   317.000  1.510
   13    14   469.000  1.400
   13    16   469.000  1.400
   14    15   367.000  1.080
   14    18   469.000  1.400
   16    17   367.000  1.080
   16    20   469.000  1.400
   18    19   367.000  1.080
   18    22   469.000  1.400
   20    21   367.000  1.080
   20    22   469.000  1.400
   22    23   450.000  1.364
   23    24   553.000  0.945
   11    12   570.000  1.229
THET
    1     2     3    35.00000  109.50000
    1     2     8    80.00000  109.70000
    1     2    11    63.00000  110.10000
    1     4     5    35.00000  109.50000
    1     4     6    35.00000  109.50000
    1     4     7    35.00000  109.50000
    2     8     9    37.50000  110.70000
    2     8    10    37.50000  110.70000
    2     8    13    63.00000  114.00000
    2    11    12    80.00000  120.40000
    4     1     2    70.00000  118.74000
    6     4     5    33.00000  107.80000
    7     4     5    33.00000  107.80000
    7     4     6    33.00000  107.80000
    8     2     3    37.50000  110.70000
    8    13    14    70.00000  120.00000
    8    13    16    70.00000  120.00000
   10     8     9    33.00000  107.80000
   13     8     9    35.00000  109.50000
   13     8    10    35.00000  109.50000
   13    14    15    35.00000  120.00000
   13    14    18    63.00000  120.00000
   13    16    17    35.00000  120.00000
   13    16    20    63.00000  120.00000
   14    18    19    35.00000  120.00000
   14    18    22    63.00000  120.00000
   16    13    14    63.00000  120.00000
   16    20    21    35.00000  120.00000
   16    20    22    63.00000  120.00000
   18    14    15    35.00000  120.00000
   18    22    20    63.00000  120.00000
   18    22    23    70.00000  120.00000
   20    16    17    35.00000  120.00000
   20    22    23    70.00000  120.00000
   22    18    19    35.00000  120.00000
   22    20    21    35.00000  120.00000
   22    23    24    35.00000  113.00000
   11     2     3    35.00000  109.50000
   11     2     8    63.00000  111.10000
PHI
    1     2     8     9   0.23200  1.0 3.0
    1     2     8    10   0.23200  1.0 3.0
    1     2     8    13   0.42250  1.0 1.0
    1     2     8    13  -0.48100 -1.0 2.0
    1     2     8    13   0.35650  1.0 3.0
    1     2    11    12   0.00000  1.0 1.0
    2     1     4     5   0.00000  1.0 1.0
    2     1     4     6   0.00000  1.0 1.0
    2     1     4     7   0.00000  1.0 1.0
    2     8    13    14   0.00000  1.0 1.0
    2     8    13    16   0.00000  1.0 1.0
    3     2     8     9   0.15000  1.0 3.0
    3     2     8    10   0.15000  1.0 3.0
    3     2     8    13   0.23100  1.0 3.0
    3     2    11    12   0.00000  1.0 1.0
    4     1     2     3   0.00000  1.0 1.0
    4     1     2     8  -0.05900 -1.0 2.0
    4     1     2    11   0.17850 -1.0 2.0
    8     2    11    12   0.00000  1.0 1.0
    8    13    14    15   3.62500 -1.0 2.0
    8    13    14    18   3.62500 -1.0 2.0
    8    13    16    17   3.62500 -1.0 2.0
    8    13    16    20   3.62500 -1.0 2.0
    9     8    13    14   0.00000  1.0 1.0
    9     8    13    16   0.00000  1.0 1.0
   10     8    13    14   0.00000  1.0 1.0
   10     8    13    16   0.00000  1.0 1.0
   13    14    18    19   3.62500 -1.0 2.0
   13    14   -18    22   3.62500 -1.0 2.0
   13    16    20    21   3.62500 -1.0 2.0
   13    16    20    22   3.62500 -1.0 2.0
   14    13    16    17   3.62500 -1.0 2.0
   14    13   -16    20   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
   15    14    18    19   3.62500 -1.0 2.0
   15    14    18    22   3.62500 -1.0 2.0
   16    13    14    15   3.62500 -1.0 2.0
   16    13   -14    18   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
   17    16    20    21   3.62500 -1.0 2.0
   17    16    20    22   3.62500 -1.0 2.0
   18    22    23    24   0.84100 -1.0 2.0
   19    18    22    20   3.62500 -1.0 2.0
   19    18    22    23   3.62500 -1.0 2.0
   20    22    23    24   0.84100 -1.0 2.0
   21    20    22    18   3.62500 -1.0 2.0
   21    20    22    23   3.62500 -1.0 2.0
   11     2     8     9  -0.03800  1.0 3.0
   11     2     8    10  -0.03800  1.0 3.0
   11     2     8    13  -0.84850  1.0 1.0
   11     2     8    13  -0.22800 -1.0 2.0
   11     2     8    13   0.29250  1.0 3.0
IPHI
   14    16    13     8   4.00000 -1.0 2.0
   15    18    14    13   1.10000 -1.0 2.0
   17    20    16    13   1.10000 -1.0 2.0
   19    22    18    14   1.10000 -1.0 2.0
   21    22    20    16   1.10000 -1.0 2.0
   20    23    22    18   4.00000 -1.0 2.0
END
