* LIGAND DATABASE FILE (OPLS2005)
*
SAR      10     9     14      9      32
    1     0 M   N    _N__     1     1.31612   119.24297   180.00000
    2     1 M   CT1  _CA_     2     1.51041   119.60657   180.00000
    3     2 S   HC   1HA_     6     1.08361   111.73544   -60.00000
    4     2 S   HC   2HA_     7     1.08088   108.42612    60.00000
    5     1 M   CT   _CN_     5     1.50165   123.10153     0.00000
    6     5 S   HC   HCN1     8     1.08087   111.84610   179.73533
    7     5 S   HC   HCN2     9     1.08030   108.87896    59.02990
    8     5 S   HC   HCN3    10     1.07987   108.75143   -59.89405
    9     2 M   C    _C__     3     1.53634   111.92864   180.00000
   10     9 S   O    _O__     4     1.21518   119.00430     0.00000
   9   8   4   3   4   2   1   1   1   1
    2     9    10     5     3     4     6     7     8  
    9    10     5     3     4     6     7     8  
    4     5     9    10  
    5     9    10  
    6     7     8     9  
    7     8  
    8  
    0  
   10  
    0  
NBON
    1   3.2500   0.1700  -0.1400   1.8100   1.6000   0.054801302  -1.445846770
    2   3.5000   0.0660  -0.0500   1.9750   1.7500   0.005000000  -0.741685710
    3   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    4   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    5   3.5000   0.0660  -0.1100   1.9750   1.7500   0.005000000  -0.741685710
    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   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    9   3.7500   0.1050   0.5000   1.9250   1.7000   0.001000000  -0.126889456
   10   2.9600   0.2100  -0.5000   1.5250   1.4250   0.001000000  -1.480495490
BOND
    1     2   337.000  1.449
    1     5   337.000  1.449
    2     9   317.000  1.522
    2     3   340.000  1.090
    2     4   340.000  1.090
    9    10   570.000  1.229
    5     6   340.000  1.090
    5     7   340.000  1.090
    5     8   340.000  1.090
THET
    1     2     9    63.00000  110.10000
    1     2     3    35.00000  109.50000
    1     2     4    35.00000  109.50000
    1     5     6    35.00000  109.50000
    1     5     7    35.00000  109.50000
    1     5     8    35.00000  109.50000
    2     9    10    80.00000  120.40000
    5     1     2    70.00000  118.74000
    3     2     9    35.00000  109.50000
    4     2     9    35.00000  109.50000
    4     2     3    33.00000  107.80000
    7     5     6    33.00000  107.80000
    8     5     6    33.00000  107.80000
    8     5     7    33.00000  107.80000
PHI
    1     2     9    10   0.00000  1.0 1.0
    2     1     5     6   0.00000  1.0 1.0
    2     1     5     7   0.00000  1.0 1.0
    2     1     5     8   0.00000  1.0 1.0
    5     1     2     9   0.17850 -1.0 2.0
    5     1     2     3   0.00000  1.0 1.0
    5     1     2     4   0.00000  1.0 1.0
    3     2     9    10   0.00000  1.0 1.0
    4     2     9    10   0.00000  1.0 1.0
IPHI
END
