* N-Me-Ala (OPLS2005)
*
NAL      13    12     20     18      50
    1     0 M   N    _N__     1     1.33000   115.29485   179.98022
    2     1 S   CT   _CN_     2     1.50009   120.00003    -0.00000
    3     2 S   HC   1HN_     3     1.09038   109.50995     0.00000
    4     2 S   HC   2HN_     4     1.08957   109.53504   120.00000
    5     2 S   HC   3HN_     5     1.09002   109.44250   240.00000
    6     1 M   CT1  _CA_     6     1.46419   122.76501   180.00000
    7     6 S   HC   _HA_     7     1.09000   109.50005   300.00000
    8     6 S   CT   _CB_     8     1.53000   111.10000    60.00000
    9     8 S   HC   1HB_     9     1.11347   109.98493  -179.95577
   10     8 S   HC   2HB_    10     1.11282   109.45314   -59.67869
   11     8 S   HC   3HB_    11     1.11312   109.48674    59.72481
   12     6 M   C    _C__    12     1.53725   109.11336  -180.00000
   13    12 S   O    _O__    13     1.23117   121.23126    -0.02798
  12   7   3   2   1   7   6   5   3   2   1   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7     8    12  
    4     5     6  
    5     6  
    6  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10    11    12    13  
   10    11    12  
   11    12  
   12  
   13  
    0  
NBON
    1   3.2500   0.1700  -0.3800   1.8100   1.6000   0.054801302  -1.445846770
    2   3.5000   0.0660  -0.0000   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   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    6   3.5000   0.0660   0.1400   1.9750   1.7500   0.005000000  -0.741685710
    7   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    8   3.5000   0.0660  -0.1800   1.9750   1.7500   0.005000000  -0.741685710
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   12   3.7500   0.1050   0.5000   1.9250   1.7000   0.001000000  -0.126889456
   13   2.9600   0.2100  -0.5000   1.5250   1.4250   0.001000000  -1.480495490
BOND
    1     2   337.000  1.449
    1     6   337.000  1.449
    2     3   340.000  1.090
    2     4   340.000  1.090
    2     5   340.000  1.090
    6     7   340.000  1.090
    6     8   268.000  1.529
    6    12   317.000  1.522
    8     9   340.000  1.090
    8    10   340.000  1.090
    8    11   340.000  1.090
   12    13   570.000  1.229
THET
    1     2     3    35.00000  109.50000
    1     2     4    35.00000  109.50000
    1     2     5    35.00000  109.50000
    1     6     7    35.00000  109.50000
    1     6     8    80.00000  109.70000
    1     6    12    63.00000  110.10000
    4     2     3    33.00000  107.80000
    5     2     3    33.00000  107.80000
    5     2     4    33.00000  107.80000
    6     1     2    70.00000  118.74000
    6     8     9    37.50000  110.70000
    6     8    10    37.50000  110.70000
    6     8    11    37.50000  110.70000
    6    12    13    80.00000  120.40000
    8     6     7    37.50000  110.70000
   10     8     9    33.00000  107.80000
   11     8     9    33.00000  107.80000
   11     8    10    33.00000  107.80000
   12     6     7    35.00000  109.50000
   12     6     8    63.00000  111.10000
PHI
    1     6     8     9   0.23200  1.0 3.0
    1     6     8    10   0.23200  1.0 3.0
    1     6     8    11   0.23200  1.0 3.0
    1     6    12    13   0.00000  1.0 1.0
    2     1     6     7   0.00000  1.0 1.0
    2     1     6     8  -0.05900 -1.0 2.0
    2     1     6    12   0.17850 -1.0 2.0
    6     1     2     3   0.00000  1.0 1.0
    6     1     2     4   0.00000  1.0 1.0
    6     1     2     5   0.00000  1.0 1.0
    7     6     8     9   0.15000  1.0 3.0
    7     6     8    10   0.15000  1.0 3.0
    7     6     8    11   0.15000  1.0 3.0
    7     6    12    13   0.00000  1.0 1.0
    8     6    12    13   0.00000  1.0 1.0
   12     6     8     9  -0.03800  1.0 3.0
   12     6     8    10  -0.03800  1.0 3.0
   12     6     8    11  -0.03800  1.0 3.0
IPHI
END
