* LIGAND DATABASE FILE (OPLS2001)
*
HIEZ     20    20     34     51      95
    1     0 M   N3   _N__     1     8.62294   140.67823   160.56287
    2     1 S   H    _H1_    18     1.01000   129.66442  -144.07409
    3     1 S   H    _H2_    19     1.01000   120.22378    46.35735
    4     1 S   H    _H3_    20     1.01000    47.62425   135.78173
    5     1 M   CT   _CA_     2     1.45856    62.15927   -51.06644
    6     5 S   HC   _HA_    12     1.11300   107.92971   172.02661
    7     5 M   C    _C__     3     1.53955   109.75753    54.63807
    8     7 S   O2   _O__     4     1.23285   121.41264     0.02798
    9     7 S   O2   _OXT    11     1.36400   115.29887  -180.00000
   10     5 S   CT   _CB_     5     1.54002   108.78577   -71.11213
   11    10 S   HC   _HB2    13     1.11300   107.69552   -58.96238
   12    10 S   HC   _HB3    14     1.11300   107.69550    58.92715
   13    10 S   CV   _CG_     6     1.51139   116.52774   180.00000
   14    13 S   NB   _ND1     7     1.33561   122.58350   -90.06195
   15    13 S   CW   _CD2     8     1.37429   131.21831    89.96166
   16    15 S   HA   _HD2    15     1.10100   125.35798    -0.19979
   17    14 S   CR   _CE1     9     1.34277   108.84441  -179.90513
   18    17 S   HA   _HE1    16     1.10100   124.44693  -179.94065
   19    15 S   NA   _NE2    10     1.38945   109.28399   179.80021
   20    19 S   H    _HE2    17     1.01000   120.00000  -179.78786
  12   6   5   4  10   7   6   2   1   8   4   3   7   6   5   3
   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    14    15     9     6    11    12  
   11    12     7     8     9    10    13  
    8    10    13     9    11    12  
   10     9  
   10  
   13    14    15    17    19    11    12    16  
   12    13    14    15  
   13    14    15  
   14    15    17    19    16    18    20  
   15    17    19    16    18    20  
   17    19    16    18    20  
   20    17    19  
   19    18    20  
   20    19  
   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  -0.0050   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   3.5500   0.0700  -0.0150   2.0020   1.7750  -0.026970600   0.118943300
   14   3.2500   0.1700  -0.4900   1.8380   1.6250  -0.098957700   1.177961700
   15   3.5500   0.0700   0.0150   2.0020   1.7750  -0.026970600   0.118943300
   16   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   17   3.5500   0.0700   0.2950   2.0020   1.7750  -0.026970600   0.118943300
   18   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   19   3.2500   0.1700  -0.5700   1.8380   1.6250  -0.098957700   1.177961700
   20   0.5000   0.0300   0.4200   0.9960   0.8600   0.079817800  -1.129220000
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   317.000  1.504
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    14   410.000  1.394
   13    15   520.000  1.370
   14    17   488.000  1.335
   15    19   427.000  1.381
   15    16   367.000  1.080
   17    19   477.000  1.343
   17    18   367.000  1.080
   19    20   434.000  1.010
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    70.00000  111.35000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    70.00000  124.50000
   10    13    15    70.00000  130.70000
   13    14    17    70.00000  110.00000
   13    15    19    70.00000  106.30000
   13    15    16    35.00000  130.70000
   14    17    19    70.00000  120.00000
   14    17    18    35.00000  120.00000
   15    13    14    70.00000  111.00000
   15    19    17    70.00000  109.80000
   15    19    20    35.00000  120.00000
   17    19    20    35.00000  120.00000
    9     7     8    80.00000  126.00000
    6     5     7    35.00000  109.50000
    6     5    10    37.50000  110.70000
   11    10    13    35.00000  109.50000
   12    10    13    35.00000  109.50000
   12    10    11    33.00000  107.80000
   16    15    19    35.00000  121.60000
   18    17    19    35.00000  120.00000
    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   1.24050  1.0 1.0
    1     5    10    13   0.48100 -1.0 2.0
    1     5    10    13   1.08150  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    14   0.29300  1.0 1.0
    5    10    13    14  -1.19700 -1.0 2.0
    5    10    13    14   0.60900  1.0 3.0
    5    10    13    15   0.04150 -1.0 2.0
    7     5    10    13  -2.95950  1.0 1.0
    7     5    10    13   0.02300  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    14    17   2.40000 -1.0 2.0
   10    13    15    19   5.37500 -1.0 2.0
   10    13    15    16   5.37500 -1.0 2.0
   13    14   -17    19   5.00000 -1.0 2.0
   13    14    17    18   5.00000 -1.0 2.0
   13    15   -19    17   1.40000 -1.0 2.0
   13    15    19    20   1.40000 -1.0 2.0
   14    13   -15    19   5.37500 -1.0 2.0
   14    13    15    16   5.37500 -1.0 2.0
   14    17   -19    15   2.32500 -1.0 2.0
   14    17    19    20   2.32500 -1.0 2.0
   15    13   -14    17   2.40000 -1.0 2.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    13   0.43200  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    14   0.21000  1.0 3.0
   11    10    13    15   0.00000  1.0 1.0
   12    10    13    14   0.21000  1.0 3.0
   12    10    13    15   0.00000  1.0 1.0
   16    15    19    17   1.60000 -1.0 2.0
   16    15    19    20   1.50000 -1.0 2.0
   18    17    19    15   2.32500 -1.0 2.0
   18    17    19    20   2.32500 -1.0 2.0
    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
   14    15    13    10   4.00000 -1.0 2.0
   19    16    15    13   1.10000 -1.0 2.0
   19    18    17    14   1.10000 -1.0 2.0
   20    15    19    17   1.00000 -1.0 2.0
END
{ 
  s_m_m2io_version
  :::
  2.0.0 
} 

f_m_ct { 
  s_m_title
  :::
  "" 
  m_atom[20] { 
    # First column is atom index #
    i_m_mmod_type
    r_m_x_coord
    r_m_y_coord
    r_m_z_coord
    i_m_residue_number
    s_m_insertion_code
    s_m_mmod_res
    s_m_chain_name
    i_m_color
    r_m_charge1
    r_m_charge2
    s_m_pdb_residue_name
    s_m_pdb_atom_name
    s_m_grow_name
    i_m_atomic_number
    i_m_formal_charge
    s_m_atom_name
    :::
    1       32   -4.407149   -1.442471    1.169837     1 " " H A   43   0.00000   0.00000 "BAR " " N  " "  c1"    7   1 "N5" 
    2        3   -4.157725   -0.423769    0.156209     1 " " H A    2   0.00000   0.00000 "BAR " " CA " "  g0"    6   0 "C6" 
    3        2   -2.839741   -0.731464   -0.577583     1 " " H A    2   0.00000   0.00000 "BAR " " C  " "  n1"    6   0 "C7" 
    4       15   -2.157328   -1.716267   -0.287069     1 " " H A   70   0.00000   0.00000 "BAR " " O  " "    "    8   0 "O8" 
    5        3   -4.202288    0.962712    0.825041     1 " " H A    2   0.00000   0.00000 "BAR " " CB " "  g1"    6   0 "C9" 
    6        2   -3.963844    2.153911   -0.074118     1 " " H A    2   0.00000   0.00000 "BAR " " CG " "    "    6   0 "C10" 
    7       25   -2.746262    2.657013   -0.293729     1 " " H A   43   0.00000   0.00000 "BAR " " ND1" "    "    7   0 "N11" 
    8        2   -4.835221    2.926477   -0.803854     1 " " H A    2   0.00000   0.00000 "BAR " " CD2" "    "    6   0 "C12" 
    9        2   -2.853590    3.704373   -1.127122     1 " " H A    2   0.00000   0.00000 "BAR " " CE1" "    "    6   0 "C13" 
    10      25   -4.123170    3.915554   -1.471157     1 " " H A   43   0.00000   0.00000 "BAR " " NE2" "    "    7   0 "N14" 
    11      18   -2.495829    0.155758   -1.554854     1 " " X A   70   0.00000   0.00000 "BAR " " OXT" "  n2"    8  -1 "O11" 
    12      41   -4.983668   -0.471752   -0.588293     1 " " H A   21   0.00000   0.00000 "BAR " " HA " "    "    1   0 "H21" 
    13      41   -5.207719    1.083363    1.286907     1 " " H A   21   0.00000   0.00000 "BAR " "1HB " "    "    1   0 "H22" 
    14      41   -3.425138    0.979194    1.621619     1 " " H A   21   0.00000   0.00000 "BAR " "2HB " "    "    1   0 "H23" 
    15      41   -5.925907    2.784078   -0.852112     1 " " H A   21   0.00000   0.00000 "BAR " " HD2" "    "    1   0 "H24" 
    16      41   -2.003907    4.309217   -1.479830     1 " " H A   21   0.00000   0.00000 "BAR " " HE1" "    "    1   0 "H25" 
    17      43   -4.609139    4.580097   -2.056236     1 " " H A   21   0.00000   0.00000 "BAR " " HE2" "    "    1   0 "H29" 
    18      44   -5.272357   -1.236919    1.648651     1 " " H A   21   0.00000   0.00000 "BAR " "1H  " "    "    1   0 "" 
    19      44   -4.474350   -2.348264    0.728109     1 " " H A   21   0.00000   0.00000 "BAR " "2H  " "    "    1   0 "" 
    20      44   -3.647701   -1.448645    1.835646     1 " " H A   21   0.00000   0.00000 "BAR " "3H  " "    "    1   0 "" 
    :::
  } 
  m_bond[40] { 
    # First column is bond index #
    i_m_from
    i_m_to
    i_m_order
    :::
    1          1      2   1 
    2          1     18   1 
    3          1     19   1 
    4          1     20   1 
    5          2      1   1 
    6          2      3   1 
    7          2      5   1 
    8          2     12   1 
    9          3      2   1 
    10         3      4   2 
    11         3     11   1 
    12         4      3   2 
    13         5      2   1 
    14         5      6   1 
    15         5     13   1 
    16         5     14   1 
    17         6      5   1 
    18         6      7   1 
    19         6      8   2 
    20         7      6   1 
    21         7      9   2 
    22         8      6   2 
    23         8     10   1 
    24         8     15   1 
    25         9      7   2 
    26         9     10   1 
    27         9     16   1 
    28        10      8   1 
    29        10      9   1 
    30        10     17   1 
    31        11      3   1 
    32        12      2   1 
    33        13      5   1 
    34        14      5   1 
    35        15      8   1 
    36        16      9   1 
    37        17     10   1 
    38        18      1   1 
    39        19      1   1 
    40        20      1   1 
    :::
  } 
} 

