* LIGAND DATABASE FILE (OPLS2001)
*
PROZ     17    17     33     52      96
    1     0 M   N3   _N__     1    45.40410    64.53714  -107.54149
    2     1 S   H    _H1_     2     1.00982    79.00087  -107.66270
    3     1 S   H    _H2_     3     1.01063    56.14905   129.76980
    4     1 M   CT   _CA_     4     1.46129    75.63072     5.04729
    5     4 S   HC   _HA_     5     1.11345   109.70357    36.42730
    6     4 M   C    _C__     6     1.53560   110.99150   -84.97036
    7     6 S   O2   _O__     7     1.23054   120.72180    -0.01978
    8     6 S   O2   _OXT     8     1.36444   115.58495   179.96574
    9     4 S   CT   _CB_     9     1.53035   103.61801   153.48964
   10     9 S   HC   _HB2    10     1.11285   110.91622   150.60280
   11     9 S   HC   _HB3    11     1.11257   110.95141   -87.59470
   12     9 S   CT   _CG_    12     1.51849   103.58071    31.53020
   13    12 S   HC   _HG2    13     1.11266   111.23459    81.23844
   14    12 S   HC   _HG3    14     1.11275   111.22411  -156.58330
   15    12 S   CT   _CD_    15     1.52195   102.48382   -37.68880
   16    15 S   HC   _HD2    16     1.11239   110.60580   149.11254
   17    15 S   HC   _HD3    17     1.11321   110.56018   -89.52845
  16   9   8  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    16    17  
    3     4     5     6     9    12    15    16    17  
    4     5     6     9    12    15    16    17  
    5     6     7     8     9    10    11    12    13    14    15    16    17  
    6     7     8     9    10    11    12    15  
    7     8     9    10    11    12    15  
    8     9  
    9  
   10    11    12    13    14    15    16    17  
   11    12    13    14    15  
   12    13    14    15  
   13    14    15    16    17  
   14    15    16    17  
   15    16    17  
   16    17  
   17  
    0  
NBON
    1   3.2500   0.1700  -0.0325   2.1000   1.6250  -0.100907100   4.805719700
    2   0.5000   0.0300   0.3100   0.9960   0.8600   0.079817800  -1.129220000
    3   0.5000   0.0300   0.3100   0.9960   0.8600   0.079817800  -1.129220000
    4   3.5000   0.0660  -0.2335   1.9750   1.7500   0.000085900  -0.754493700
    5   2.5000   0.0300   0.0740   1.4250   1.2500   0.008394800   0.285390400
    6   3.7500   0.1050   0.7270   2.1120   1.8750  -0.026933700  -0.722204000
    7   2.9600   0.2100  -0.7225   1.6780   1.4800  -0.350477400  15.005156000
    8   2.9600   0.2100  -0.7225   1.6780   1.4800  -0.350477400  15.005156000
    9   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
   13   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   14   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   15   3.5000   0.0660   0.1700   1.9750   1.7500   0.000085900  -0.754493700
   16   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   17   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   367.000  1.471
    1    15   367.000  1.471
    4     5   340.000  1.090
    4     6   317.000  1.522
    4     9   268.000  1.529
    6     7   656.000  1.250
    6     8   656.000  1.250
    9    10   340.000  1.090
    9    11   340.000  1.090
    9    12   268.000  1.529
   12    13   340.000  1.090
   12    14   340.000  1.090
   12    15   268.000  1.529
   15    16   340.000  1.090
   15    17   340.000  1.090
THET
    1     4     5    35.00000  109.50000
    1     4     6    80.00000  109.26000
    1     4     9    80.00000  111.20000
    1    15    12    80.00000  111.20000
    1    15    16    35.00000  109.50000
    1    15    17    35.00000  109.50000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    4     6     7    70.00000  117.00000
    4     6     8    70.00000  117.00000
    4     9    10    37.50000  110.70000
    4     9    11    37.50000  110.70000
    4     9    12    58.35000  112.70000
    6     4     5    35.00000  109.50000
    8     6     7    80.00000  126.00000
    9     4     5    37.50000  110.70000
    9     4     6    70.00000  109.69300
    9    12    13    37.50000  110.70000
    9    12    14    37.50000  110.70000
    9    12    15    58.35000  112.70000
   11     9    10    33.00000  107.80000
   12     9    10    37.50000  110.70000
   12     9    11    37.50000  110.70000
   12    15    16    37.50000  110.70000
   12    15    17    37.50000  110.70000
   14    12    13    33.00000  107.80000
   15     1     2    35.00000  109.50000
   15     1     3    35.00000  109.50000
   15     1     4    75.00000  113.01200
   15    12    13    37.50000  110.70000
   15    12    14    37.50000  110.70000
   17    15    16    33.00000  107.80000
PHI
    1     4     6     7   0.30150 -1.0 2.0
    1     4     6     8   0.30150 -1.0 2.0
    1     4     9    10   0.19200  1.0 3.0
    1     4     9    11   0.19200  1.0 3.0
    1     4    -9    12   1.36600  1.0 1.0
    1     4    -9    12  -0.11450 -1.0 2.0
    1     4    -9    12   0.24250  1.0 3.0
    2     1     4     5   0.13050  1.0 3.0
    2     1     4     6   0.17350  1.0 3.0
    2     1     4     9   0.17350  1.0 3.0
    2     1    15    12  -0.09500  1.0 1.0
    2     1    15    12  -0.20850 -1.0 2.0
    2     1    15    12   0.20900  1.0 3.0
    2     1    15    16   0.13050  1.0 3.0
    2     1    15    17   0.13050  1.0 3.0
    3     1     4     5   0.13050  1.0 3.0
    3     1     4     6   0.17350  1.0 3.0
    3     1     4     9   0.17350  1.0 3.0
    3     1    15    12  -0.09500  1.0 1.0
    3     1    15    12  -0.20850 -1.0 2.0
    3     1    15    12   0.20900  1.0 3.0
    3     1    15    16   0.13050  1.0 3.0
    3     1    15    17   0.13050  1.0 3.0
    4     1   -15    12   0.47100  1.0 1.0
    4     1    15    16   0.15000  1.0 3.0
    4     1    15    17   0.15000  1.0 3.0
    4     9    12    13   0.15000  1.0 3.0
    4     9    12    14   0.15000  1.0 3.0
    4     9   -12    15   0.56750  1.0 1.0
    4     9   -12    15  -0.07550 -1.0 2.0
    4     9   -12    15   0.20000  1.0 3.0
    5     4     6     7   0.00000  1.0 1.0
    5     4     6     8   0.00000  1.0 1.0
    5     4     9    10   0.15000  1.0 3.0
    5     4     9    11   0.15000  1.0 3.0
    5     4     9    12   0.15000  1.0 3.0
    6     4     9    10  -0.11250  1.0 3.0
    6     4     9    11  -0.11250  1.0 3.0
    6     4     9    12  -1.63150  1.0 1.0
    6     4     9    12  -0.43550 -1.0 2.0
    6     4     9    12   0.24500  1.0 3.0
    9     4     6     7   0.41150 -1.0 2.0
    9     4     6     8   0.41150 -1.0 2.0
    9    12   -15     1   0.42250  1.0 1.0
    9    12   -15     1  -0.48100 -1.0 2.0
    9    12   -15     1   0.35650  1.0 3.0
    9    12    15    16   0.15000  1.0 3.0
    9    12    15    17   0.15000  1.0 3.0
   10     9    12    13   0.15000  1.0 3.0
   10     9    12    14   0.15000  1.0 3.0
   10     9    12    15   0.15000  1.0 3.0
   11     9    12    13   0.15000  1.0 3.0
   11     9    12    14   0.15000  1.0 3.0
   11     9    12    15   0.15000  1.0 3.0
   13    12    15     1   0.23200  1.0 3.0
   13    12    15    16   0.15000  1.0 3.0
   13    12    15    17   0.15000  1.0 3.0
   14    12    15     1   0.23200  1.0 3.0
   14    12    15    16   0.15000  1.0 3.0
   14    12    15    17   0.15000  1.0 3.0
   15     1     4     5   0.15000  1.0 3.0
   15     1     4     6   0.47100  1.0 1.0
   15     1    -4     9   0.47100  1.0 1.0
IPHI
    8     4     6     7  10.50000 -1.0 2.0
END
