* LIGAND DATABASE FILE (OPLS2001)
*
METZ     20    19     34     40      92
    1     0 M   N3   _N__     1    34.94884    82.46470  -123.13685
    2     1 S   H    _H1_    18     1.00997    65.53635  -156.97043
    3     1 S   H    _H2_    19     1.00943   149.61951   -69.85968
    4     1 S   H    _H3_    20     1.01111   100.05105    96.18429
    5     1 M   CT   _CA_     2     1.45889    51.47057   -10.77696
    6     5 S   HC   _HA_    10     1.11275   107.38451   -96.26473
    7     5 M   C    _C__     3     1.53857   109.47924   147.40931
    8     7 S   O2   _O__     4     1.23063   121.30353     0.06853
    9     7 S   O2   _OXT     9     1.36382   115.32468  -180.00000
   10     5 S   CT   _CB_     5     1.54513   111.18360    21.04384
   11    10 S   HC   _HB2    11     1.11332   107.27418   -58.76254
   12    10 S   HC   _HB3    12     1.11243   107.31655    58.77962
   13    10 S   CT   _CG_     6     1.53808   118.01889  -180.00000
   14    13 S   HC   _HG2    13     1.11300   107.18065   -58.70934
   15    13 S   HC   _HG3    14     1.11309   107.16225    58.63408
   16    13 S   S    _SD_     7     1.81114   118.47658   179.94766
   17    16 S   CT   _CE_     8     1.81064    99.02850  -180.00000
   18    17 S   HC   _HE1    15     1.11309   109.32293  -179.96044
   19    17 S   HC   _HE2    16     1.11347   109.62341   -59.81209
   20    17 S   HC   _HE3    17     1.11271   109.66866    59.80901
  12   6   5   4  11   7   6   2   1   7   5   4   7   3   2   4
   3   2   1   1
    5     7     8    10    13     9     6    11    12     2     3     4  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    7     8    10    13    16     9     6    11    12    14    15  
   11    12     7     8     9    10    13  
    8    10    13     9    11    12  
   10     9  
   10  
   13    16    17    11    12    14    15  
   12    14    15    13    16  
   14    15    13    16  
   16    17    14    15    18    19    20  
   15    16    17  
   16    17  
   17    18    19    20  
   18    19    20  
   19    20  
   20  
    0  
NBON
    1   3.2500   0.1700  -0.3520   2.1000   1.6250  -0.100907100   4.805719700
    2   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    3   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    4   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    5   3.5000   0.0660   0.0450   1.9750   1.7500   0.000085900  -0.754493700
    6   2.5000   0.0300   0.0740   1.4250   1.2500   0.008394800   0.285390400
    7   3.7500   0.1050   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
    8   2.9600   0.2100  -0.7090   1.6780   1.4800  -0.350477400  15.005156000
    9   2.9600   0.2100  -0.7090   1.6780   1.4800  -0.350477400  15.005156000
   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   0.0475   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
   16   3.6000   0.3550  -0.3350   2.0300   1.8000   0.036234600  -1.946073900
   17   3.5000   0.0660  -0.0125   1.9750   1.7500   0.000085900  -0.754493700
   18   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   19   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   20   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
BOND
    1     5   367.000  1.471
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    5     7   317.000  1.522
    5    10   268.000  1.529
    5     6   340.000  1.090
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    13   268.000  1.529
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    16   222.000  1.810
   13    14   340.000  1.090
   13    15   340.000  1.090
   16    17   222.000  1.810
   17    18   340.000  1.090
   17    19   340.000  1.090
   17    20   340.000  1.090
THET
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    1     5     6    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    13    58.35000  112.70000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    16    50.00000  114.70000
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   13    16    17    62.00000   98.90000
   16    17    18    35.00000  109.50000
   16    17    19    35.00000  109.50000
   16    17    20    35.00000  109.50000
    9     7     8    80.00000  126.00000
    6     5     7    35.00000  109.50000
    6     5    10    37.50000  110.70000
   11    10    13    37.50000  110.70000
   12    10    13    37.50000  110.70000
   12    10    11    33.00000  107.80000
   14    13    16    35.00000  109.50000
   15    13    16    35.00000  109.50000
   15    13    14    33.00000  107.80000
   19    17    18    33.00000  107.80000
   20    17    18    33.00000  107.80000
   20    17    19    33.00000  107.80000
    2     1     5    35.00000  109.50000
    3     1     5    35.00000  109.50000
    3     1     2    35.00000  109.50000
    4     1     5    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    5    10    13    16   0.44750  1.0 1.0
    5    10    13    16  -0.17800 -1.0 2.0
    5    10    13    16   0.20200  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.46250  1.0 1.0
   10    13    16    17  -0.28800 -1.0 2.0
   10    13    16    17   0.33850  1.0 3.0
   13    16    17    18   0.32350  1.0 3.0
   13    16    17    19   0.32350  1.0 3.0
   13    16    17    20   0.32350  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    13   0.15000  1.0 3.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
   11    10    13    16   0.22600  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    16   0.22600  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   14    13    16    17   0.32350  1.0 3.0
   15    13    16    17   0.32350  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
END
