* LIGAND DATABASE FILE (OPLS2001)
*
PROE     15    15     28     40      77
    1     0 M   N    _N__     1     1.38037   115.58721  -179.97202
    2     1 M   CT1  _CA_     2     1.46078   137.62318  -179.95577
    3     2 S   HC   _HA_     3     1.11235   109.76130    49.71319
    4     2 M   CO3  _C__     4     1.53682   110.99804   -71.67127
    5     4 S   O2   _O__     5     1.23139   120.65779     0.02798
    6     4 S   O2   _OXT     6     1.36380   115.61507  -180.00000
    7     2 S   CT   _CB_     7     1.53016   103.62783   166.84914
    8     7 S   HC   _HB2     8     1.11329   110.93901   150.60272
    9     7 S   HC   _HB3     9     1.11295   110.92591   -87.62029
   10     7 S   CT   _CG_    10     1.51863   103.60628    31.49853
   11    10 S   HC   _HG2    11     1.11295   111.24353    81.23767
   12    10 S   HC   _HG3    12     1.11277   111.25618  -156.56783
   13    10 S   CP1  _CD_    13     1.52230   102.43091   -37.68205
   14    13 S   HC   _HD2    14     1.11354   110.53266   149.17407
   15    13 S   HC   _HD3    15     1.11271   110.56737   -89.56852
  14  13   8   7   2   1   8   5   4   5   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13    14    15  
    3     4     5     6     7     8     9    10    11    12    13    14    15  
    4     5     6     7     8     9    10    13  
    5     6     7     8     9    10    13  
    6     7  
    7  
    8     9    10    11    12    13    14    15  
    9    10    11    12    13  
   10    11    12    13  
   11    12    13    14    15  
   12    13    14    15  
   13    14    15  
   14    15  
   15  
    0  
NBON
    1   3.2500   0.1700  -0.1400   1.9200   1.7000   0.168599800  -5.228863800
    2   3.5000   0.0660  -0.0900   1.9750   1.7500   0.000085900  -0.754493700
    3   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    4   3.7500   0.1050   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
    5   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
    6   2.9600   0.2100  -0.8000   1.6780   1.4800  -0.350477400  15.005156000
    7   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
    8   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   10   3.5000   0.0660  -0.1200   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   3.5000   0.0660  -0.0500   1.9750   1.7500   0.000085900  -0.754493700
   14   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   15   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
BOND
    1     2   337.000  1.449
    1    13   337.000  1.449
    2     3   340.000  1.090
    2     4   317.000  1.522
    2     7   268.000  1.529
    4     5   656.000  1.250
    4     6   656.000  1.250
    7     8   340.000  1.090
    7     9   340.000  1.090
    7    10   268.000  1.529
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
THET
    1     2     3    35.00000  109.50000
    1     2     4    63.00000  110.10000
    1     2     7    80.00000  109.70000
    1    13    10    80.00000  109.70000
    1    13    14    35.00000  109.50000
    1    13    15    35.00000  109.50000
    2     4     5    70.00000  117.00000
    2     4     6    70.00000  117.00000
    2     7     8    37.50000  110.70000
    2     7     9    37.50000  110.70000
    2     7    10    58.35000  112.70000
    4     2     3    35.00000  109.50000
    6     4     5    80.00000  126.00000
    7     2     3    37.50000  110.70000
    7     2     4    63.00000  111.10000
    7    10    11    37.50000  110.70000
    7    10    12    37.50000  110.70000
    7    10    13    58.35000  112.70000
    9     7     8    33.00000  107.80000
   10     7     8    37.50000  110.70000
   10     7     9    37.50000  110.70000
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   12    10    11    33.00000  107.80000
   13     1     2    50.00000  118.00000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   15    13    14    33.00000  107.80000
PHI
    1     2     4     5   0.00000  1.0 1.0
    1     2     4     6   0.00000  1.0 1.0
    1     2     7     8   0.23200  1.0 3.0
    1     2     7     9   0.23200  1.0 3.0
    1     2    -7    10   0.42250  1.0 1.0
    1     2    -7    10  -0.48100 -1.0 2.0
    1     2    -7    10   0.35650  1.0 3.0
    2     1   -13    10   1.42950  1.0 1.0
    2     1   -13    10   1.02900 -1.0 2.0
    2     1   -13    10  -5.63300  1.0 3.0
    2     1    13    14   0.00000  1.0 1.0
    2     1    13    15   0.00000  1.0 1.0
    2     7    10    11   0.15000  1.0 3.0
    2     7    10    12   0.15000  1.0 3.0
    2     7   -10    13   0.65000  1.0 1.0
    2     7   -10    13  -0.02500 -1.0 2.0
    2     7   -10    13   0.10000  1.0 3.0
    3     2     4     5   0.00000  1.0 1.0
    3     2     4     6   0.00000  1.0 1.0
    3     2     7     8   0.15000  1.0 3.0
    3     2     7     9   0.15000  1.0 3.0
    3     2     7    10   0.15000  1.0 3.0
    4     2     7     8  -0.03800  1.0 3.0
    4     2     7     9  -0.03800  1.0 3.0
    4     2     7    10  -0.84850  1.0 1.0
    4     2     7    10  -0.22800 -1.0 2.0
    4     2     7    10   0.29250  1.0 3.0
    7     2     4     5   0.00000  1.0 1.0
    7     2     4     6   0.00000  1.0 1.0
    7    10   -13     1   0.42250  1.0 1.0
    7    10   -13     1  -0.48100 -1.0 2.0
    7    10   -13     1   0.35650  1.0 3.0
    7    10    13    14   0.15000  1.0 3.0
    7    10    13    15   0.15000  1.0 3.0
    8     7    10    11   0.15000  1.0 3.0
    8     7    10    12   0.15000  1.0 3.0
    8     7    10    13   0.15000  1.0 3.0
    9     7    10    11   0.15000  1.0 3.0
    9     7    10    12   0.15000  1.0 3.0
    9     7    10    13   0.15000  1.0 3.0
   11    10    13     1   0.23200  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   12    10    13     1   0.23200  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   13     1     2     3   0.00000  1.0 1.0
   13     1     2     4  -0.86850  1.0 1.0
   13     1     2     4   0.62550 -1.0 2.0
   13     1     2     4  -1.75050  1.0 3.0
   13     1    -2     7   2.37650  1.0 1.0
   13     1    -2     7  -0.36700 -1.0 2.0
IPHI
    6     2     4     5  10.50000 -1.0 2.0
END
