* LIGAND DATABASE FILE (OPLS2001)
*
TYO      20    20     32     51      94
    1     0 M   N    _N__     1     1.33000   115.39869  -180.00000
    2     1 S   H    _H__    13     1.01000   119.99994    -0.02798
    3     1 M   CT1  _CA_     2     1.45807   122.93805   180.00000
    4     3 S   HC   _HA_    14     1.09000   109.50001   -54.47779
    5     3 M   C    _C__     3     1.53708   109.70468   179.98022
    6     5 S   O    _O__     4     1.22980   121.38314     0.01978
    7     3 S   CT   _CB_     5     1.54016   109.28407    54.47784
    8     7 S   HC   _HB2    15     1.09000   109.49975   -59.98960
    9     7 S   HC   _HB3    16     1.09000   109.49994    60.01004
   10     7 S   CA   _CG_     6     1.51672   117.23368  -179.98022
   11    10 S   CA   _CD1     7     1.40670   119.97516   -90.95470
   12    11 S   HA   _HD1    17     1.08000   120.00008     0.16551
   13    10 S   CA   _CD2     8     1.40590   120.27120    90.02705
   14    13 S   HA   _HD2    18     1.08000   120.00012    -0.08393
   15    11 S   CA   _CE1     9     1.40577   120.16021  -179.83331
   16    15 S   HA   _HE1    19     1.08000   120.00008  -179.80119
   17    13 S   CA   _CE2    10     1.40557   120.15485   179.91844
   18    17 S   HA   _HE2    20     1.08000   120.00022   179.62991
   19    15 S   CA   _CZ_    11     1.40551   120.00857     0.19881
   20    19 S   OY1  _OH_    12     1.36475   119.89892  -179.80719
   9   4   9   6   5   1   9   4   3   9   8   4   6   3   5   3
   3   2   1   1
    3     5     6     7    10     2     4     8     9  
    4     3     5     7  
    5     6     7    10    11    13     4     8     9  
    8     9     5     6     7    10  
    6     7    10     8     9  
    7  
   10    11    13    15    17     8     9    12    14  
    9    10    11    13  
   10    11    13  
   11    13    15    17    19    12    14    16    18  
   13    15    17    19    20    12    14    16  
   16    13    15    19  
   15    17    19    20    14    18  
   18    17    19  
   17    19    20    16    18  
   17    19    20  
   19    20    18  
   19    20  
   20  
    0  
NBON
    1   3.2500   0.1700  -0.5000   1.9200   1.7000   0.168599800  -5.228863800
    2   0.5000   0.0300   0.3000   0.9960   0.8600   0.079817800  -1.129220000
    3   3.5000   0.0660   0.1400   1.9750   1.7500   0.000085900  -0.754493700
    4   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    5   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
    6   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
    7   3.5000   0.0660  -0.0493   1.9750   1.7500   0.000085900  -0.754493700
    8   2.5000   0.0300   0.0489   1.4250   1.2500   0.008394800   0.285390400
    9   2.5000   0.0300   0.0489   1.4250   1.2500   0.008394800   0.285390400
   10   3.5500   0.0700  -0.2905   2.0020   1.7750  -0.026970600   0.118943300
   11   3.5500   0.0700  -0.0620   2.0020   1.7750  -0.026970600   0.118943300
   12   2.4200   0.0300   0.1394   1.3810   1.2100   0.048476300  -0.590796200
   13   3.5500   0.0700  -0.0620   2.0020   1.7750  -0.026970600   0.118943300
   14   2.4200   0.0300   0.1394   1.3810   1.2100   0.048476300  -0.590796200
   15   3.5500   0.0700  -0.6069   2.0020   1.7750  -0.026970600   0.118943300
   16   2.4200   0.0300   0.1552   1.3810   1.2100   0.048476300  -0.590796200
   17   3.5500   0.0700  -0.6069   2.0020   1.7750  -0.026970600   0.118943300
   18   2.4200   0.0300   0.1552   1.3810   1.2100   0.048476300  -0.590796200
   19   3.5500   0.0700   0.9187   2.0020   1.7750  -0.026970600   0.118943300
   20   3.0700   0.1700  -0.9281   1.7390   1.5350   0.009360800   0.302472000
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   570.000  1.229
    7    10   317.000  1.510
    7     8   340.000  1.090
    7     9   340.000  1.090
   10    11   469.000  1.400
   10    13   469.000  1.400
   11    15   469.000  1.400
   11    12   367.000  1.080
   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    19   469.000  1.400
   17    18   367.000  1.080
   19    20   450.000  1.364
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    80.00000  120.40000
    3     7    10    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    10    11    70.00000  120.00000
    7    10    13    70.00000  120.00000
   10    11    15    63.00000  120.00000
   10    11    12    35.00000  120.00000
   10    13    17    63.00000  120.00000
   10    13    14    35.00000  120.00000
   11    15    19    63.00000  120.00000
   11    15    16    35.00000  120.00000
   13    10    11    63.00000  120.00000
   13    17    19    63.00000  120.00000
   13    17    18    35.00000  120.00000
   15    19    17    63.00000  120.00000
   15    19    20    70.00000  120.00000
   17    19    20    70.00000  120.00000
    2     1     3    38.00000  118.40000
    4     3     5    35.00000  109.50000
    4     3     7    37.50000  110.70000
    8     7    10    35.00000  109.50000
    9     7    10    35.00000  109.50000
    9     7     8    33.00000  107.80000
   12    11    15    35.00000  120.00000
   14    13    17    35.00000  120.00000
   16    15    19    35.00000  120.00000
   18    17    19    35.00000  120.00000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     7    10   0.42250  1.0 1.0
    1     3     7    10  -0.48100 -1.0 2.0
    1     3     7    10   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    10    11   0.00000  1.0 1.0
    3     7    10    13   0.00000  1.0 1.0
    5     3     7    10  -0.84850  1.0 1.0
    5     3     7    10  -0.22800 -1.0 2.0
    5     3     7    10   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    10    11    15   3.62500 -1.0 2.0
    7    10    11    12   3.62500 -1.0 2.0
    7    10    13    17   3.62500 -1.0 2.0
    7    10    13    14   3.62500 -1.0 2.0
   10    11   -15    19   3.62500 -1.0 2.0
   10    11    15    16   3.62500 -1.0 2.0
   10    13    17    19   3.62500 -1.0 2.0
   10    13    17    18   3.62500 -1.0 2.0
   11    10   -13    17   3.62500 -1.0 2.0
   11    10    13    14   3.62500 -1.0 2.0
   11    15    19    17   3.62500 -1.0 2.0
   11    15    19    20   3.62500 -1.0 2.0
   13    10   -11    15   3.62500 -1.0 2.0
   13    10    11    12   3.62500 -1.0 2.0
   13    17    19    15   3.62500 -1.0 2.0
   13    17    19    20   3.62500 -1.0 2.0
    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
    4     3     5     6   0.00000  1.0 1.0
    4     3     7    10   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    10    11   0.00000  1.0 1.0
    8     7    10    13   0.00000  1.0 1.0
    9     7    10    11   0.00000  1.0 1.0
    9     7    10    13   0.00000  1.0 1.0
   12    11    15    19   3.62500 -1.0 2.0
   12    11    15    16   3.62500 -1.0 2.0
   14    13    17    19   3.62500 -1.0 2.0
   14    13    17    18   3.62500 -1.0 2.0
   16    15    19    17   3.62500 -1.0 2.0
   16    15    19    20   3.62500 -1.0 2.0
   18    17    19    15   3.62500 -1.0 2.0
   18    17    19    20   3.62500 -1.0 2.0
IPHI
   11    13    10     7   4.00000 -1.0 2.0
   15    12    11    10   1.10000 -1.0 2.0
   17    14    13    10   1.10000 -1.0 2.0
   19    16    15    11   1.10000 -1.0 2.0
   19    18    17    13   1.10000 -1.0 2.0
   17    20    19    15   4.00000 -1.0 2.0
END
