; Set combination rules for NB parameters and fudge factors     for 14 interactions

[ defaults ]
; NBFUNC    COMB-RULE       GEN-PAIRS  FUDGELJ      FUDGEQQ
1           2               YES        0.5000       0.8333


; Atomic types, masses and charges (au) are defined below
; N.B.: use maxwarn 100 to ignore 'Overriding atomtypes'  
; N.B: SIGMA is in nm and EPSILON in kj mol-1             

[ atomtypes ]
;NAME   AT.NUM  MASS     CHARGE  PTYPE  SIGMA   EPSILON
c3         6    12.010    -0.086   A     0.3398   0.4510
hc         1     1.008     0.084   A     0.2600   0.0870
hc         1     1.008     0.084   A     0.2600   0.0870
c3         6    12.010    -0.098   A     0.3398   0.4510
hc         1     1.008     0.078   A     0.2600   0.0870
hc         1     1.008     0.078   A     0.2600   0.0870
c3         6    12.010    -0.098   A     0.3398   0.4510
hc         1     1.008     0.078   A     0.2600   0.0870
hc         1     1.008     0.078   A     0.2600   0.0870
c3         6    12.010    -0.098   A     0.3398   0.4510
hc         1     1.008     0.078   A     0.2600   0.0870
hc         1     1.008     0.078   A     0.2600   0.0870
c3         6    12.010    -0.098   A     0.3398   0.4510
hc         1     1.008     0.078   A     0.2600   0.0870
hc         1     1.008     0.078   A     0.2600   0.0870
c3         6    12.010    -0.105   A     0.3398   0.4510
hc         1     1.008     0.070   A     0.2600   0.0870
hc         1     1.008     0.070   A     0.2600   0.0870
c3         6    12.010    -0.100   A     0.3398   0.4510
hc         1     1.008     0.065   A     0.2600   0.0870
hc         1     1.008     0.065   A     0.2600   0.0870
hc         1     1.008     0.065   A     0.2600   0.0870
c3         6    12.010    -0.100   A     0.3398   0.4510
hc         1     1.008     0.065   A     0.2600   0.0870
hc         1     1.008     0.065   A     0.2600   0.0870
hc         1     1.008     0.065   A     0.2600   0.0870
c3         6    12.010    -0.095   A     0.3398   0.4510
h1         1     1.008     0.103   A     0.2422   0.0870
h1         1     1.008     0.103   A     0.2422   0.0870
h1         1     1.008     0.103   A     0.2422   0.0870
c3         6    12.010    -0.093   A     0.3398   0.4510
h1         1     1.008     0.104   A     0.2422   0.0870
h1         1     1.008     0.104   A     0.2422   0.0870
h1         1     1.008     0.104   A     0.2422   0.0870
c3         6    12.010    -0.092   A     0.3398   0.4510
h2         1     1.008     0.109   A     0.2244   0.0870
h2         1     1.008     0.109   A     0.2244   0.0870
h2         1     1.008     0.109   A     0.2244   0.0870
c3         6    12.010    -0.095   A     0.3398   0.4510
h1         1     1.008     0.103   A     0.2422   0.0870
h1         1     1.008     0.103   A     0.2422   0.0870
h1         1     1.008     0.103   A     0.2422   0.0870
c3         6    12.010    -0.091   A     0.3398   0.4510
h2         1     1.008     0.109   A     0.2244   0.0870
h2         1     1.008     0.109   A     0.2244   0.0870
h2         1     1.008     0.109   A     0.2244   0.0870
c3         6    12.010    -0.093   A     0.3398   0.4510
h1         1     1.008     0.104   A     0.2422   0.0870
h1         1     1.008     0.104   A     0.2422   0.0870
h1         1     1.008     0.104   A     0.2422   0.0870
c3         6    12.010    -0.036   A     0.3398   0.4510
c3         6    12.010    -0.037   A     0.3398   0.4510
c3         6    12.010    -0.005   A     0.3398   0.4510
n4         7    14.010     0.105   A     0.2500  16.2122
c3         6    12.010    -0.005   A     0.3398   0.4510
n4         7    14.010     0.105   A     0.2500  16.2122


; Molecule topology/parameters starts below
[ moleculetype ]
; Name               nrexcl
  name-p                  3 


; Atomic types, pdb names  and groups are defined below

[ atoms ]
;AT.NUM   TYPE   RESID   RESNAME PDB-NAME  IGRP    CHRGE    MASS
     1     c3       1      LIG     c01      1    -0.0862    12.0100
     2     hc       1      LIG     h01      1     0.0839     1.0080
     3     hc       1      LIG     h02      1     0.0839     1.0080
     4     c3       1      LIG     c02      2    -0.0982    12.0100
     5     hc       1      LIG     h03      2     0.0777     1.0080
     6     hc       1      LIG     h04      2     0.0777     1.0080
     7     c3       1      LIG     c03      3    -0.0979    12.0100
     8     hc       1      LIG     h05      3     0.0778     1.0080
     9     hc       1      LIG     h06      3     0.0778     1.0080
    10     c3       1      LIG     c04      4    -0.0980    12.0100
    11     hc       1      LIG     h07      4     0.0783     1.0080
    12     hc       1      LIG     h08      4     0.0783     1.0080
    13     c3       1      LIG     c05      5    -0.0979    12.0100
    14     hc       1      LIG     h09      5     0.0783     1.0080
    15     hc       1      LIG     h10      5     0.0783     1.0080
    16     c3       1      LIG     c06      6    -0.1051    12.0100
    17     hc       1      LIG     h11      6     0.0702     1.0080
    18     hc       1      LIG     h12      6     0.0702     1.0080
    19     c3       1      LIG     c07      7    -0.1005    12.0100
    20     hc       1      LIG     h13      7     0.0651     1.0080
    21     hc       1      LIG     h14      7     0.0651     1.0080
    22     hc       1      LIG     h15      7     0.0651     1.0080
    23     c3       1      LIG     c08      8    -0.1003    12.0100
    24     hc       1      LIG     h16      8     0.0650     1.0080
    25     hc       1      LIG     h17      8     0.0650     1.0080
    26     hc       1      LIG     h18      8     0.0650     1.0080
    27     c3       1      LIG     c09      9    -0.0953    12.0100
    28     h1       1      LIG     h19      9     0.1029     1.0080
    29     h1       1      LIG     h20      9     0.1029     1.0080
    30     h1       1      LIG     h21      9     0.1029     1.0080
    31     c3       1      LIG     c10     10    -0.0930    12.0100
    32     h1       1      LIG     h22     10     0.1044     1.0080
    33     h1       1      LIG     h23     10     0.1044     1.0080
    34     h1       1      LIG     h24     10     0.1044     1.0080
    35     c3       1      LIG     c11     11    -0.0917    12.0100
    36     h2       1      LIG     h25     11     0.1086     1.0080
    37     h2       1      LIG     h26     11     0.1086     1.0080
    38     h2       1      LIG     h27     11     0.1086     1.0080
    39     c3       1      LIG     c12     12    -0.0952    12.0100
    40     h1       1      LIG     h28     12     0.1029     1.0080
    41     h1       1      LIG     h29     12     0.1029     1.0080
    42     h1       1      LIG     h30     12     0.1029     1.0080
    43     c3       1      LIG     c13     13    -0.0915    12.0100
    44     h2       1      LIG     h31     13     0.1085     1.0080
    45     h2       1      LIG     h32     13     0.1085     1.0080
    46     h2       1      LIG     h33     13     0.1085     1.0080
    47     c3       1      LIG     c14     14    -0.0928    12.0100
    48     h1       1      LIG     h34     14     0.1044     1.0080
    49     h1       1      LIG     h35     14     0.1044     1.0080
    50     h1       1      LIG     h36     14     0.1044     1.0080
    51     c3       1      LIG     c15     15    -0.0364    12.0100
    52     c3       1      LIG     c16     16    -0.0372    12.0100
    53     c3       1      LIG     c17     17    -0.0050    12.0100
    54     n4       1      LIG     n18     17     0.1047    14.0100
    55     c3       1      LIG     c19     18    -0.0050    12.0100
    56     n4       1      LIG     n20     18     0.1045    14.0100


; Stretching parameters are defined below

[ bonds ]
;   I1    I2  TYPE      r0(nm)   K(kJ/nm^2/mol) 
     1     2     1      0.1097     157284.929
     1     3     1      0.1097     157284.929
     1    51     1      0.1538      97286.368
     1    52     1      0.1538      97286.368
     4     5     1      0.1097     157284.929
     4     6     1      0.1097     157284.929
     4    51     1      0.1538      97286.368
     4    53     1      0.1538      97286.368
     7     8     1      0.1097     157284.929
     7     9     1      0.1097     157284.929
     7    51     1      0.1538      97286.368
     7    55     1      0.1538      97286.368
    10    11     1      0.1097     157284.929
    10    12     1      0.1097     157284.929
    10    52     1      0.1538      97286.368
    10    53     1      0.1538      97286.368
    13    14     1      0.1097     157284.929
    13    15     1      0.1097     157284.929
    13    52     1      0.1538      97286.368
    13    55     1      0.1538      97286.368
    16    17     1      0.1097     157284.929
    16    18     1      0.1097     157284.929
    16    53     1      0.1538      97286.368
    16    55     1      0.1538      97286.368
    19    20     1      0.1097     157284.929
    19    21     1      0.1097     157284.929
    19    22     1      0.1097     157284.929
    19    51     1      0.1538      97286.368
    23    24     1      0.1097     157284.929
    23    25     1      0.1097     157284.929
    23    26     1      0.1097     157284.929
    23    52     1      0.1538      97286.368
    27    28     1      0.1097     157284.929
    27    29     1      0.1097     157284.929
    27    30     1      0.1097     157284.929
    27    54     1      0.1511      93127.472
    31    32     1      0.1097     157284.929
    31    33     1      0.1097     157284.929
    31    34     1      0.1097     157284.929
    31    54     1      0.1511      93127.472
    35    36     1      0.1096     157874.873
    35    37     1      0.1096     157874.873
    35    38     1      0.1096     157874.873
    35    54     1      0.1511      93127.472
    39    40     1      0.1097     157284.929
    39    41     1      0.1097     157284.929
    39    42     1      0.1097     157284.929
    39    56     1      0.1511      93127.472
    43    44     1      0.1096     157874.873
    43    45     1      0.1096     157874.873
    43    46     1      0.1096     157874.873
    43    56     1      0.1511      93127.472
    47    48     1      0.1097     157284.929
    47    49     1      0.1097     157284.929
    47    50     1      0.1097     157284.929
    47    56     1      0.1511      93127.472
    53    54     1      0.1511      93127.472
    55    56     1      0.1511      93127.472


; Bending parameters are defined below

[ angles ]
;   I1    I2    I3  TYPE    theta(deg)  K(kJ/rad^2/mol)
     1    51     4     1      111.51      271.49139
     1    51     7     1      111.51      271.49139
     1    51    19     1      111.51      271.49139
     1    52    10     1      111.51      271.49139
     1    52    13     1      111.51      271.49139
     1    52    23     1      111.51      271.49139
     2     1     3     1      107.58      163.00864
     2     1    51     1      109.80      195.87814
     2     1    52     1      109.80      195.87814
     3     1    51     1      109.80      195.87814
     3     1    52     1      109.80      195.87814
     4    51     7     1      111.51      271.49139
     4    51    19     1      111.51      271.49139
     4    53    10     1      111.51      271.49139
     4    53    16     1      111.51      271.49139
     4    53    54     1      114.21      338.80359
     5     4     6     1      107.58      163.00864
     5     4    51     1      109.80      195.87814
     5     4    53     1      109.80      195.87814
     6     4    51     1      109.80      195.87814
     6     4    53     1      109.80      195.87814
     7    51    19     1      111.51      271.49139
     7    55    13     1      111.51      271.49139
     7    55    16     1      111.51      271.49139
     7    55    56     1      114.21      338.80359
     8     7     9     1      107.58      163.00864
     8     7    51     1      109.80      195.87814
     8     7    55     1      109.80      195.87814
     9     7    51     1      109.80      195.87814
     9     7    55     1      109.80      195.87814
    10    52    13     1      111.51      271.49139
    10    52    23     1      111.51      271.49139
    10    53    16     1      111.51      271.49139
    10    53    54     1      114.21      338.80359
    11    10    12     1      107.58      163.00864
    11    10    52     1      109.80      195.87814
    11    10    53     1      109.80      195.87814
    12    10    52     1      109.80      195.87814
    12    10    53     1      109.80      195.87814
    13    52    23     1      111.51      271.49139
    13    55    16     1      111.51      271.49139
    13    55    56     1      114.21      338.80359
    14    13    15     1      107.58      163.00864
    14    13    52     1      109.80      195.87814
    14    13    55     1      109.80      195.87814
    15    13    52     1      109.80      195.87814
    15    13    55     1      109.80      195.87814
    16    53    54     1      114.21      338.80359
    16    55    56     1      114.21      338.80359
    17    16    18     1      107.58      163.00864
    17    16    53     1      109.80      195.87814
    17    16    55     1      109.80      195.87814
    18    16    53     1      109.80      195.87814
    18    16    55     1      109.80      195.87814
    20    19    21     1      107.58      163.00864
    20    19    22     1      107.58      163.00864
    20    19    51     1      109.80      195.87814
    21    19    22     1      107.58      163.00864
    21    19    51     1      109.80      195.87814
    22    19    51     1      109.80      195.87814
    24    23    25     1      107.58      163.00864
    24    23    26     1      107.58      163.00864
    24    23    52     1      109.80      195.87814
    25    23    26     1      107.58      163.00864
    25    23    52     1      109.80      195.87814
    26    23    52     1      109.80      195.87814
    27    54    31     1      109.66      269.70064
    27    54    35     1      109.66      269.70064
    27    54    53     1      109.66      269.70064
    28    27    29     1      108.46      162.34757
    28    27    30     1      108.46      162.34757
    28    27    54     1      107.56      211.62672
    29    27    30     1      108.46      162.34757
    29    27    54     1      107.56      211.62672
    30    27    54     1      107.56      211.62672
    31    54    35     1      109.66      269.70064
    31    54    53     1      109.66      269.70064
    32    31    33     1      108.46      162.34757
    32    31    34     1      108.46      162.34757
    32    31    54     1      107.56      211.62672
    33    31    34     1      108.46      162.34757
    33    31    54     1      107.56      211.62672
    34    31    54     1      107.56      211.62672
    35    54    53     1      109.66      269.70064
    36    35    37     1      110.20      161.18023
    36    35    38     1      110.20      161.18023
    36    35    54     1      101.89      237.94408
    37    35    38     1      110.20      161.18023
    37    35    54     1      101.89      237.94408
    38    35    54     1      101.89      237.94408
    39    56    43     1      109.66      269.70064
    39    56    47     1      109.66      269.70064
    39    56    55     1      109.66      269.70064
    40    39    41     1      108.46      162.34757
    40    39    42     1      108.46      162.34757
    40    39    56     1      107.56      211.62672
    41    39    42     1      108.46      162.34757
    41    39    56     1      107.56      211.62672
    42    39    56     1      107.56      211.62672
    43    56    47     1      109.66      269.70064
    43    56    55     1      109.66      269.70064
    44    43    45     1      110.20      161.18023
    44    43    46     1      110.20      161.18023
    44    43    56     1      101.89      237.94408
    45    43    46     1      110.20      161.18023
    45    43    56     1      101.89      237.94408
    46    43    56     1      101.89      237.94408
    47    56    55     1      109.66      269.70064
    48    47    49     1      108.46      162.34757
    48    47    50     1      108.46      162.34757
    48    47    56     1      107.56      211.62672
    49    47    50     1      108.46      162.34757
    49    47    56     1      107.56      211.62672
    50    47    56     1      107.56      211.62672
    51     1    52     1      111.51      271.49139
    51     4    53     1      111.51      271.49139
    51     7    55     1      111.51      271.49139
    52    10    53     1      111.51      271.49139
    52    13    55     1      111.51      271.49139
    53    16    55     1      111.51      271.49139


; Proper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N
     1    51     4     5     1      0.0000      0.3347           3
     1    51     4     5     1      0.0000      0.3347           3
     1    51     4     6     1      0.0000      0.3347           3
     1    51     4     6     1      0.0000      0.3347           3
     1    51     4    53     1      0.0000      0.5439           3
     1    51     4    53     1    180.0000      1.2134           2
     1    51     4    53     1      0.0000      0.4602           1
     1    51     7     8     1      0.0000      0.3347           3
     1    51     7     8     1      0.0000      0.3347           3
     1    51     7     9     1      0.0000      0.3347           3
     1    51     7     9     1      0.0000      0.3347           3
     1    51     7    55     1      0.0000      0.5439           3
     1    51     7    55     1    180.0000      1.2134           2
     1    51     7    55     1      0.0000      0.4602           1
     1    51    19    20     1      0.0000      0.3347           3
     1    51    19    20     1      0.0000      0.3347           3
     1    51    19    21     1      0.0000      0.3347           3
     1    51    19    21     1      0.0000      0.3347           3
     1    51    19    22     1      0.0000      0.3347           3
     1    51    19    22     1      0.0000      0.3347           3
     1    52    10    11     1      0.0000      0.3347           3
     1    52    10    11     1      0.0000      0.3347           3
     1    52    10    12     1      0.0000      0.3347           3
     1    52    10    12     1      0.0000      0.3347           3
     1    52    10    53     1      0.0000      0.5439           3
     1    52    10    53     1    180.0000      1.2134           2
     1    52    10    53     1      0.0000      0.4602           1
     1    52    13    14     1      0.0000      0.3347           3
     1    52    13    14     1      0.0000      0.3347           3
     1    52    13    15     1      0.0000      0.3347           3
     1    52    13    15     1      0.0000      0.3347           3
     1    52    13    55     1      0.0000      0.5439           3
     1    52    13    55     1    180.0000      1.2134           2
     1    52    13    55     1      0.0000      0.4602           1
     1    52    23    24     1      0.0000      0.3347           3
     1    52    23    24     1      0.0000      0.3347           3
     1    52    23    25     1      0.0000      0.3347           3
     1    52    23    25     1      0.0000      0.3347           3
     1    52    23    26     1      0.0000      0.3347           3
     1    52    23    26     1      0.0000      0.3347           3
     2     1    51     4     1      0.0000      0.3347           3
     2     1    51     4     1      0.0000      0.3347           3
     2     1    51     7     1      0.0000      0.3347           3
     2     1    51     7     1      0.0000      0.3347           3
     2     1    51    19     1      0.0000      0.3347           3
     2     1    51    19     1      0.0000      0.3347           3
     2     1    52    10     1      0.0000      0.3347           3
     2     1    52    10     1      0.0000      0.3347           3
     2     1    52    13     1      0.0000      0.3347           3
     2     1    52    13     1      0.0000      0.3347           3
     2     1    52    23     1      0.0000      0.3347           3
     2     1    52    23     1      0.0000      0.3347           3
     3     1    51     4     1      0.0000      0.3347           3
     3     1    51     4     1      0.0000      0.3347           3
     3     1    51     7     1      0.0000      0.3347           3
     3     1    51     7     1      0.0000      0.3347           3
     3     1    51    19     1      0.0000      0.3347           3
     3     1    51    19     1      0.0000      0.3347           3
     3     1    52    10     1      0.0000      0.3347           3
     3     1    52    10     1      0.0000      0.3347           3
     3     1    52    13     1      0.0000      0.3347           3
     3     1    52    13     1      0.0000      0.3347           3
     3     1    52    23     1      0.0000      0.3347           3
     3     1    52    23     1      0.0000      0.3347           3
     4    51     1    52     1      0.0000      0.5439           3
     4    51     1    52     1    180.0000      1.2134           2
     4    51     1    52     1      0.0000      0.4602           1
     4    51     7     8     1      0.0000      0.3347           3
     4    51     7     8     1      0.0000      0.3347           3
     4    51     7     9     1      0.0000      0.3347           3
     4    51     7     9     1      0.0000      0.3347           3
     4    51     7    55     1      0.0000      0.5439           3
     4    51     7    55     1    180.0000      1.2134           2
     4    51     7    55     1      0.0000      0.4602           1
     4    51    19    20     1      0.0000      0.3347           3
     4    51    19    20     1      0.0000      0.3347           3
     4    51    19    21     1      0.0000      0.3347           3
     4    51    19    21     1      0.0000      0.3347           3
     4    51    19    22     1      0.0000      0.3347           3
     4    51    19    22     1      0.0000      0.3347           3
     4    53    10    11     1      0.0000      0.3347           3
     4    53    10    11     1      0.0000      0.3347           3
     4    53    10    12     1      0.0000      0.3347           3
     4    53    10    12     1      0.0000      0.3347           3
     4    53    10    52     1      0.0000      0.5439           3
     4    53    10    52     1    180.0000      1.2134           2
     4    53    10    52     1      0.0000      0.4602           1
     4    53    16    17     1      0.0000      0.3347           3
     4    53    16    17     1      0.0000      0.3347           3
     4    53    16    18     1      0.0000      0.3347           3
     4    53    16    18     1      0.0000      0.3347           3
     4    53    16    55     1      0.0000      0.5439           3
     4    53    16    55     1    180.0000      1.2134           2
     4    53    16    55     1      0.0000      0.4602           1
     4    53    54    27     1      0.0000      0.6527           3
     4    53    54    31     1      0.0000      0.6527           3
     4    53    54    35     1      0.0000      0.6527           3
     5     4    51     7     1      0.0000      0.3347           3
     5     4    51     7     1      0.0000      0.3347           3
     5     4    51    19     1      0.0000      0.3347           3
     5     4    51    19     1      0.0000      0.3347           3
     5     4    53    10     1      0.0000      0.3347           3
     5     4    53    10     1      0.0000      0.3347           3
     5     4    53    16     1      0.0000      0.3347           3
     5     4    53    16     1      0.0000      0.3347           3
     5     4    53    54     1      0.0000      0.6527           3
     6     4    51     7     1      0.0000      0.3347           3
     6     4    51     7     1      0.0000      0.3347           3
     6     4    51    19     1      0.0000      0.3347           3
     6     4    51    19     1      0.0000      0.3347           3
     6     4    53    10     1      0.0000      0.3347           3
     6     4    53    10     1      0.0000      0.3347           3
     6     4    53    16     1      0.0000      0.3347           3
     6     4    53    16     1      0.0000      0.3347           3
     6     4    53    54     1      0.0000      0.6527           3
     7    51     1    52     1      0.0000      0.5439           3
     7    51     1    52     1    180.0000      1.2134           2
     7    51     1    52     1      0.0000      0.4602           1
     7    51     4    53     1      0.0000      0.5439           3
     7    51     4    53     1    180.0000      1.2134           2
     7    51     4    53     1      0.0000      0.4602           1
     7    51    19    20     1      0.0000      0.3347           3
     7    51    19    20     1      0.0000      0.3347           3
     7    51    19    21     1      0.0000      0.3347           3
     7    51    19    21     1      0.0000      0.3347           3
     7    51    19    22     1      0.0000      0.3347           3
     7    51    19    22     1      0.0000      0.3347           3
     7    55    13    14     1      0.0000      0.3347           3
     7    55    13    14     1      0.0000      0.3347           3
     7    55    13    15     1      0.0000      0.3347           3
     7    55    13    15     1      0.0000      0.3347           3
     7    55    13    52     1      0.0000      0.5439           3
     7    55    13    52     1    180.0000      1.2134           2
     7    55    13    52     1      0.0000      0.4602           1
     7    55    16    17     1      0.0000      0.3347           3
     7    55    16    17     1      0.0000      0.3347           3
     7    55    16    18     1      0.0000      0.3347           3
     7    55    16    18     1      0.0000      0.3347           3
     7    55    16    53     1      0.0000      0.5439           3
     7    55    16    53     1    180.0000      1.2134           2
     7    55    16    53     1      0.0000      0.4602           1
     7    55    56    39     1      0.0000      0.6527           3
     7    55    56    43     1      0.0000      0.6527           3
     7    55    56    47     1      0.0000      0.6527           3
     8     7    51    19     1      0.0000      0.3347           3
     8     7    51    19     1      0.0000      0.3347           3
     8     7    55    13     1      0.0000      0.3347           3
     8     7    55    13     1      0.0000      0.3347           3
     8     7    55    16     1      0.0000      0.3347           3
     8     7    55    16     1      0.0000      0.3347           3
     8     7    55    56     1      0.0000      0.6527           3
     9     7    51    19     1      0.0000      0.3347           3
     9     7    51    19     1      0.0000      0.3347           3
     9     7    55    13     1      0.0000      0.3347           3
     9     7    55    13     1      0.0000      0.3347           3
     9     7    55    16     1      0.0000      0.3347           3
     9     7    55    16     1      0.0000      0.3347           3
     9     7    55    56     1      0.0000      0.6527           3
    10    52     1    51     1      0.0000      0.5439           3
    10    52     1    51     1    180.0000      1.2134           2
    10    52     1    51     1      0.0000      0.4602           1
    10    52    13    14     1      0.0000      0.3347           3
    10    52    13    14     1      0.0000      0.3347           3
    10    52    13    15     1      0.0000      0.3347           3
    10    52    13    15     1      0.0000      0.3347           3
    10    52    13    55     1      0.0000      0.5439           3
    10    52    13    55     1    180.0000      1.2134           2
    10    52    13    55     1      0.0000      0.4602           1
    10    52    23    24     1      0.0000      0.3347           3
    10    52    23    24     1      0.0000      0.3347           3
    10    52    23    25     1      0.0000      0.3347           3
    10    52    23    25     1      0.0000      0.3347           3
    10    52    23    26     1      0.0000      0.3347           3
    10    52    23    26     1      0.0000      0.3347           3
    10    53     4    51     1      0.0000      0.5439           3
    10    53     4    51     1    180.0000      1.2134           2
    10    53     4    51     1      0.0000      0.4602           1
    10    53    16    17     1      0.0000      0.3347           3
    10    53    16    17     1      0.0000      0.3347           3
    10    53    16    18     1      0.0000      0.3347           3
    10    53    16    18     1      0.0000      0.3347           3
    10    53    16    55     1      0.0000      0.5439           3
    10    53    16    55     1    180.0000      1.2134           2
    10    53    16    55     1      0.0000      0.4602           1
    10    53    54    27     1      0.0000      0.6527           3
    10    53    54    31     1      0.0000      0.6527           3
    10    53    54    35     1      0.0000      0.6527           3
    11    10    52    13     1      0.0000      0.3347           3
    11    10    52    13     1      0.0000      0.3347           3
    11    10    52    23     1      0.0000      0.3347           3
    11    10    52    23     1      0.0000      0.3347           3
    11    10    53    16     1      0.0000      0.3347           3
    11    10    53    16     1      0.0000      0.3347           3
    11    10    53    54     1      0.0000      0.6527           3
    12    10    52    13     1      0.0000      0.3347           3
    12    10    52    13     1      0.0000      0.3347           3
    12    10    52    23     1      0.0000      0.3347           3
    12    10    52    23     1      0.0000      0.3347           3
    12    10    53    16     1      0.0000      0.3347           3
    12    10    53    16     1      0.0000      0.3347           3
    12    10    53    54     1      0.0000      0.6527           3
    13    52     1    51     1      0.0000      0.5439           3
    13    52     1    51     1    180.0000      1.2134           2
    13    52     1    51     1      0.0000      0.4602           1
    13    52    10    53     1      0.0000      0.5439           3
    13    52    10    53     1    180.0000      1.2134           2
    13    52    10    53     1      0.0000      0.4602           1
    13    52    23    24     1      0.0000      0.3347           3
    13    52    23    24     1      0.0000      0.3347           3
    13    52    23    25     1      0.0000      0.3347           3
    13    52    23    25     1      0.0000      0.3347           3
    13    52    23    26     1      0.0000      0.3347           3
    13    52    23    26     1      0.0000      0.3347           3
    13    55     7    51     1      0.0000      0.5439           3
    13    55     7    51     1    180.0000      1.2134           2
    13    55     7    51     1      0.0000      0.4602           1
    13    55    16    17     1      0.0000      0.3347           3
    13    55    16    17     1      0.0000      0.3347           3
    13    55    16    18     1      0.0000      0.3347           3
    13    55    16    18     1      0.0000      0.3347           3
    13    55    16    53     1      0.0000      0.5439           3
    13    55    16    53     1    180.0000      1.2134           2
    13    55    16    53     1      0.0000      0.4602           1
    13    55    56    39     1      0.0000      0.6527           3
    13    55    56    43     1      0.0000      0.6527           3
    13    55    56    47     1      0.0000      0.6527           3
    14    13    52    23     1      0.0000      0.3347           3
    14    13    52    23     1      0.0000      0.3347           3
    14    13    55    16     1      0.0000      0.3347           3
    14    13    55    16     1      0.0000      0.3347           3
    14    13    55    56     1      0.0000      0.6527           3
    15    13    52    23     1      0.0000      0.3347           3
    15    13    52    23     1      0.0000      0.3347           3
    15    13    55    16     1      0.0000      0.3347           3
    15    13    55    16     1      0.0000      0.3347           3
    15    13    55    56     1      0.0000      0.6527           3
    16    53     4    51     1      0.0000      0.5439           3
    16    53     4    51     1    180.0000      1.2134           2
    16    53     4    51     1      0.0000      0.4602           1
    16    53    10    52     1      0.0000      0.5439           3
    16    53    10    52     1    180.0000      1.2134           2
    16    53    10    52     1      0.0000      0.4602           1
    16    53    54    27     1      0.0000      0.6527           3
    16    53    54    31     1      0.0000      0.6527           3
    16    53    54    35     1      0.0000      0.6527           3
    16    55     7    51     1      0.0000      0.5439           3
    16    55     7    51     1    180.0000      1.2134           2
    16    55     7    51     1      0.0000      0.4602           1
    16    55    13    52     1      0.0000      0.5439           3
    16    55    13    52     1    180.0000      1.2134           2
    16    55    13    52     1      0.0000      0.4602           1
    16    55    56    39     1      0.0000      0.6527           3
    16    55    56    43     1      0.0000      0.6527           3
    16    55    56    47     1      0.0000      0.6527           3
    17    16    53    54     1      0.0000      0.6527           3
    17    16    55    56     1      0.0000      0.6527           3
    18    16    53    54     1      0.0000      0.6527           3
    18    16    55    56     1      0.0000      0.6527           3
    19    51     1    52     1      0.0000      0.5439           3
    19    51     1    52     1    180.0000      1.2134           2
    19    51     1    52     1      0.0000      0.4602           1
    19    51     4    53     1      0.0000      0.5439           3
    19    51     4    53     1    180.0000      1.2134           2
    19    51     4    53     1      0.0000      0.4602           1
    19    51     7    55     1      0.0000      0.5439           3
    19    51     7    55     1    180.0000      1.2134           2
    19    51     7    55     1      0.0000      0.4602           1
    23    52     1    51     1      0.0000      0.5439           3
    23    52     1    51     1    180.0000      1.2134           2
    23    52     1    51     1      0.0000      0.4602           1
    23    52    10    53     1      0.0000      0.5439           3
    23    52    10    53     1    180.0000      1.2134           2
    23    52    10    53     1      0.0000      0.4602           1
    23    52    13    55     1      0.0000      0.5439           3
    23    52    13    55     1    180.0000      1.2134           2
    23    52    13    55     1      0.0000      0.4602           1
    27    54    31    32     1      0.0000      0.6527           3
    27    54    31    33     1      0.0000      0.6527           3
    27    54    31    34     1      0.0000      0.6527           3
    27    54    35    36     1      0.0000      0.6527           3
    27    54    35    37     1      0.0000      0.6527           3
    27    54    35    38     1      0.0000      0.6527           3
    28    27    54    31     1      0.0000      0.6527           3
    28    27    54    35     1      0.0000      0.6527           3
    28    27    54    53     1      0.0000      0.6527           3
    29    27    54    31     1      0.0000      0.6527           3
    29    27    54    35     1      0.0000      0.6527           3
    29    27    54    53     1      0.0000      0.6527           3
    30    27    54    31     1      0.0000      0.6527           3
    30    27    54    35     1      0.0000      0.6527           3
    30    27    54    53     1      0.0000      0.6527           3
    31    54    35    36     1      0.0000      0.6527           3
    31    54    35    37     1      0.0000      0.6527           3
    31    54    35    38     1      0.0000      0.6527           3
    32    31    54    35     1      0.0000      0.6527           3
    32    31    54    53     1      0.0000      0.6527           3
    33    31    54    35     1      0.0000      0.6527           3
    33    31    54    53     1      0.0000      0.6527           3
    34    31    54    35     1      0.0000      0.6527           3
    34    31    54    53     1      0.0000      0.6527           3
    36    35    54    53     1      0.0000      0.6527           3
    37    35    54    53     1      0.0000      0.6527           3
    38    35    54    53     1      0.0000      0.6527           3
    39    56    43    44     1      0.0000      0.6527           3
    39    56    43    45     1      0.0000      0.6527           3
    39    56    43    46     1      0.0000      0.6527           3
    39    56    47    48     1      0.0000      0.6527           3
    39    56    47    49     1      0.0000      0.6527           3
    39    56    47    50     1      0.0000      0.6527           3
    40    39    56    43     1      0.0000      0.6527           3
    40    39    56    47     1      0.0000      0.6527           3
    40    39    56    55     1      0.0000      0.6527           3
    41    39    56    43     1      0.0000      0.6527           3
    41    39    56    47     1      0.0000      0.6527           3
    41    39    56    55     1      0.0000      0.6527           3
    42    39    56    43     1      0.0000      0.6527           3
    42    39    56    47     1      0.0000      0.6527           3
    42    39    56    55     1      0.0000      0.6527           3
    43    56    47    48     1      0.0000      0.6527           3
    43    56    47    49     1      0.0000      0.6527           3
    43    56    47    50     1      0.0000      0.6527           3
    44    43    56    47     1      0.0000      0.6527           3
    44    43    56    55     1      0.0000      0.6527           3
    45    43    56    47     1      0.0000      0.6527           3
    45    43    56    55     1      0.0000      0.6527           3
    46    43    56    47     1      0.0000      0.6527           3
    46    43    56    55     1      0.0000      0.6527           3
    48    47    56    55     1      0.0000      0.6527           3
    49    47    56    55     1      0.0000      0.6527           3
    50    47    56    55     1      0.0000      0.6527           3
    51     4    53    54     1      0.0000      0.8786           3
    51     7    55    56     1      0.0000      0.8786           3
    52    10    53    54     1      0.0000      0.8786           3
    52    13    55    56     1      0.0000      0.8786           3
    53    16    55    56     1      0.0000      0.8786           3
    54    53    16    55     1      0.0000      0.8786           3


; (fudged) 14-nonbonded pairs are defined below

[ pairs ]
;   I1   I4  
    1    5  1 
    1    6  1 
    1   53  1 
    1    8  1 
    1    9  1 
    1   55  1 
    1   20  1 
    1   21  1 
    1   22  1 
    1   11  1 
    1   12  1 
    1   14  1 
    1   15  1 
    1   24  1 
    1   25  1 
    1   26  1 
    2    4  1 
    2    7  1 
    2   19  1 
    2   10  1 
    2   13  1 
    2   23  1 
    3    4  1 
    3    7  1 
    3   19  1 
    3   10  1 
    3   13  1 
    3   23  1 
    4   52  1 
    4    8  1 
    4    9  1 
    4   55  1 
    4   20  1 
    4   21  1 
    4   22  1 
    4   11  1 
    4   12  1 
    4   17  1 
    4   18  1 
    4   27  1 
    4   31  1 
    4   35  1 
    5    7  1 
    5   19  1 
    5   10  1 
    5   16  1 
    5   54  1 
    6    7  1 
    6   19  1 
    6   10  1 
    6   16  1 
    6   54  1 
    7   52  1 
    7   53  1 
    7   20  1 
    7   21  1 
    7   22  1 
    7   14  1 
    7   15  1 
    7   17  1 
    7   18  1 
    7   39  1 
    7   43  1 
    7   47  1 
    8   19  1 
    8   13  1 
    8   16  1 
    8   56  1 
    9   19  1 
    9   13  1 
    9   16  1 
    9   56  1 
   10   51  1 
   10   14  1 
   10   15  1 
   10   55  1 
   10   24  1 
   10   25  1 
   10   26  1 
   10   17  1 
   10   18  1 
   10   27  1 
   10   31  1 
   10   35  1 
   11   13  1 
   11   23  1 
   11   16  1 
   11   54  1 
   12   13  1 
   12   23  1 
   12   16  1 
   12   54  1 
   13   51  1 
   13   53  1 
   13   24  1 
   13   25  1 
   13   26  1 
   13   17  1 
   13   18  1 
   13   39  1 
   13   43  1 
   13   47  1 
   14   23  1 
   14   16  1 
   14   56  1 
   15   23  1 
   15   16  1 
   15   56  1 
   16   51  1 
   16   52  1 
   16   27  1 
   16   31  1 
   16   35  1 
   16   39  1 
   16   43  1 
   16   47  1 
   17   54  1 
   17   56  1 
   18   54  1 
   18   56  1 
   19   52  1 
   19   53  1 
   19   55  1 
   23   51  1 
   23   53  1 
   23   55  1 
   27   32  1 
   27   33  1 
   27   34  1 
   27   36  1 
   27   37  1 
   27   38  1 
   28   31  1 
   28   35  1 
   28   53  1 
   29   31  1 
   29   35  1 
   29   53  1 
   30   31  1 
   30   35  1 
   30   53  1 
   31   36  1 
   31   37  1 
   31   38  1 
   32   35  1 
   32   53  1 
   33   35  1 
   33   53  1 
   34   35  1 
   34   53  1 
   36   53  1 
   37   53  1 
   38   53  1 
   39   44  1 
   39   45  1 
   39   46  1 
   39   48  1 
   39   49  1 
   39   50  1 
   40   43  1 
   40   47  1 
   40   55  1 
   41   43  1 
   41   47  1 
   41   55  1 
   42   43  1 
   42   47  1 
   42   55  1 
   43   48  1 
   43   49  1 
   43   50  1 
   44   47  1 
   44   55  1 
   45   47  1 
   45   55  1 
   46   47  1 
   46   55  1 
   48   55  1 
   49   55  1 
   50   55  1 
   51   54  1 
   51   56  1 
   52   54  1 
   52   56  1 
   53   56  1 
   54   55  1 


; ImProper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N