* LIGAND DATABASE FILE (OPLS2001)
*
CYXZ     13    12     21     25      57
    1     0 M   N3   _N__     1     6.72295   132.18596   178.29716
    2     1 S   H    _H1_    11     1.01000   116.12909  -153.13045
    3     1 S   H    _H2_    12     1.01000   134.36889    30.03567
    4     1 S   H    _H3_    13     1.01000    53.17724   111.36725
    5     1 M   CT   _CA_     2     1.46292    57.34606   -55.81995
    6     5 S   HC   _HA_     8     1.11300   107.81907  -171.78338
    7     5 M   C    _C__     3     1.53690   110.06467    70.85504
    8     7 S   O2   _O__     4     1.22961   121.28127     0.00000
    9     5 S   CT   _CB_     5     1.53919   110.30483   -54.28904
   10     9 S   S    _SG_     6     1.81676   113.09674   180.00000
   11     7 S   O2   _OXT     7     1.36400   115.33317  -180.00000
   12     9 S   HC   _HB2     9     1.11300   108.57431   -59.43793
   13     9 S   HC   _HB3    10     1.11300   108.57432    59.41677
  12   6   5   4   8   7   6   2   4   2   1   1   1
    5     7     8     9    10    11     6    12    13     2     3     4  
    3     4     5     6     7     9  
    4     5     6     7     9  
    5     6     7     9  
    7     8     9    10    11     6    12    13  
   12    13     7     8     9    10    11  
    8     9    10    11    12    13  
    9    11  
   10    11    12    13  
   12    13  
    0  
   13  
    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   3.5000   0.0660   0.0975   1.9750   1.7500   0.000085900  -0.754493700
   10   3.6000   0.3550  -0.2175   2.0300   1.8000   0.036234600  -1.946073900
   11   2.9600   0.2100  -0.7090   1.6780   1.4800  -0.350477400  15.005156000
   12   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   13   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     9   268.000  1.529
    5     6   340.000  1.090
    7     8   656.000  1.250
    7    11   656.000  1.250
    9    10   222.000  1.810
    9    12   340.000  1.090
    9    13   340.000  1.090
THET
    1     5     7    80.00000  111.20000
    1     5     9    80.00000  111.20000
    1     5     6    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7    11    70.00000  117.00000
    5     9    10    50.00000  114.70000
    5     9    12    37.50000  110.70000
    5     9    13    37.50000  110.70000
    9     5     7    63.00000  111.10000
   11     7     8    80.00000  126.00000
    6     5     7    35.00000  109.50000
    6     5     9    37.50000  110.70000
   12     9    10    35.00000  109.50000
   13     9    10    35.00000  109.50000
   13     9    12    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   0.00000  1.0 1.0
    1     5     7    11   0.00000  1.0 1.0
    1     5     9    10   0.56750  1.0 1.0
    1     5     9    10  -0.07550 -1.0 2.0
    1     5     9    10   0.20000  1.0 3.0
    1     5     9    12   0.23200  1.0 3.0
    1     5     9    13   0.23200  1.0 3.0
    7     5     9    10  -2.17200  1.0 1.0
    7     5     9    10  -0.85700 -1.0 2.0
    7     5     9    12  -0.03800  1.0 3.0
    7     5     9    13  -0.03800  1.0 3.0
    9     5     7     8   0.00000  1.0 1.0
    9     5     7    11   0.00000  1.0 1.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7    11   0.00000  1.0 1.0
    6     5     9    10   0.22600  1.0 3.0
    6     5     9    12   0.15000  1.0 3.0
    6     5     9    13   0.15000  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5     9   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     9   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     9   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
IPHI
   11     5     7     8  10.50000 -1.0 2.0
END
{ 
  s_m_m2io_version
  :::
  2.0.0 
} 

f_m_ct { 
  s_m_title
  :::
  "" 
  m_atom[26] { 
    # 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   -1.731490   -1.875079    0.820736     2 " " C A   43   0.00000   0.00000 "FOO " " N  " "  c1"    7   1 "N5" 
    2        3   -1.482372   -0.852756   -0.195602     2 " " C A    2   0.00000   0.00000 "FOO " " CA " "  g0"    6   0 "C6" 
    3        2   -0.167868   -1.152138   -0.933517     2 " " C A    2   0.00000   0.00000 "FOO " " C  " "  n1"    6   0 "C7" 
    4       15    0.515943   -2.133123   -0.647156     2 " " C A   70   0.00000   0.00000 "FOO " " O  " "    "    8   0 "O8" 
    5        3   -1.504657    0.548885    0.440013     2 " " C A    2   0.00000   0.00000 "FOO " " CB " "  g1"    6   0 "C9" 
    6       49   -1.202291    1.879991   -0.758881     2 " " C A   13   0.00000   0.00000 "FOO " " SG " "    "   16   0 "S10" 
    7       18    0.169715   -0.260874   -1.909316     2 " " X A   70   0.00000   0.00000 "FOO " " OXT" "  n2"    8  -1 "O7" 
    8       41   -2.309263   -0.902841   -0.938914     2 " " C A   21   0.00000   0.00000 "FOO " " HA " "    "    1   0 "H18" 
    9       41   -2.502418    0.711136    0.905757     2 " " C A   21   0.00000   0.00000 "FOO " "1HB " "    "    1   0 "H19" 
    10      41   -0.717975    0.594265    1.226041     2 " " C A   21   0.00000   0.00000 "FOO " "2HB " "    "    1   0 "H20" 
    11      32   -0.933664    7.445394   -1.415329     5 " " C A   43   0.00000   0.00000 "FOO " " N  " "  c1"    7   1 "N28" 
    12       3   -1.092629    6.418591   -0.385497     5 " " C A    2   0.00000   0.00000 "FOO " " CA " "  g0"    6   0 "C29" 
    13       2   -0.028428    6.599773    0.708449     5 " " C A    2   0.00000   0.00000 "FOO " " C  " "  n1"    6   0 "C30" 
    14      15    0.800962    7.505566    0.648575     5 " " C A   70   0.00000   0.00000 "FOO " " O  " "    "    8   0 "O31" 
    15       3   -1.064096    5.016640   -1.020177     5 " " C A    2   0.00000   0.00000 "FOO " " CB " "  g1"    6   0 "C32" 
    16      49   -1.255662    3.680028    0.195301     5 " " C A   13   0.00000   0.00000 "FOO " " SG " "    "   16   0 "S33" 
    17      18   -0.078671    5.694232    1.727255     5 " " X A   70   0.00000   0.00000 "FOO " " OXT" "  n2"    8  -1 "O17" 
    18      41   -2.091639    6.559407    0.084524     5 " " C A   21   0.00000   0.00000 "FOO " " HA " "    "    1   0 "H41" 
    19      41   -1.893127    4.945164   -1.759345     5 " " C A   21   0.00000   0.00000 "FOO " "1HB " "    "    1   0 "H42" 
    20      41   -0.090411    4.883785   -1.542723     5 " " C A   21   0.00000   0.00000 "FOO " "2HB " "    "    1   0 "H43" 
    21      44   -2.596600   -1.670231    1.300029     2 " " C A   21   0.00000   0.00000 "FOO " "1H  " "    "    1   0 "" 
    22      44   -1.798366   -2.780723    0.378655     2 " " C A   21   0.00000   0.00000 "FOO " "2H  " "    "    1   0 "" 
    23      44   -0.971738   -1.881094    1.486199     2 " " C A   21   0.00000   0.00000 "FOO " "3H  " "    "    1   0 "" 
    24      44   -1.636656    7.318467   -2.129326     5 " " C A   21   0.00000   0.00000 "FOO " "1H  " "    "    1   0 "" 
    25      44   -1.038599    8.359576   -0.998963     5 " " C A   21   0.00000   0.00000 "FOO " "2H  " "    "    1   0 "" 
    26      44   -0.015833    7.368049   -1.829701     5 " " C A   21   0.00000   0.00000 "FOO " "3H  " "    "    1   0 "" 
    :::
  } 
  m_bond[50] { 
    # First column is bond index #
    i_m_from
    i_m_to
    i_m_order
    :::
    1          1      2   1 
    2          1     21   1 
    3          1     22   1 
    4          1     23   1 
    5          2      1   1 
    6          2      3   1 
    7          2      5   1 
    8          2      8   1 
    9          3      2   1 
    10         3      4   2 
    11         3      7   1 
    12         4      3   2 
    13         5      2   1 
    14         5      6   1 
    15         5      9   1 
    16         5     10   1 
    17         6      5   1 
    18         6     16   1 
    19         7      3   1 
    20         8      2   1 
    21         9      5   1 
    22        10      5   1 
    23        11     12   1 
    24        11     24   1 
    25        11     25   1 
    26        11     26   1 
    27        12     11   1 
    28        12     13   1 
    29        12     15   1 
    30        12     18   1 
    31        13     12   1 
    32        13     14   2 
    33        13     17   1 
    34        14     13   2 
    35        15     12   1 
    36        15     16   1 
    37        15     19   1 
    38        15     20   1 
    39        16     15   1 
    40        16      6   1 
    41        17     13   1 
    42        18     12   1 
    43        19     15   1 
    44        20     15   1 
    45        21      1   1 
    46        22      1   1 
    47        23      1   1 
    48        24     11   1 
    49        25     11   1 
    50        26     11   1 
    :::
  } 
} 

