; 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    -0.103   A     0.3398   0.4510
hc         1     1.008     0.085   A     0.2600   0.0870
hc         1     1.008     0.085   A     0.2600   0.0870
c3         6    12.010    -0.102   A     0.3398   0.4510
hc         1     1.008     0.079   A     0.2600   0.0870
hc         1     1.008     0.079   A     0.2600   0.0870
c3         6    12.010    -0.062   A     0.3398   0.4510
h1         1     1.008     0.109   A     0.2422   0.0870
h1         1     1.008     0.109   A     0.2422   0.0870
c3         6    12.010    -0.062   A     0.3398   0.4510
h1         1     1.008     0.107   A     0.2422   0.0870
h1         1     1.008     0.107   A     0.2422   0.0870
c3         6    12.010    -0.069   A     0.3398   0.4510
hc         1     1.008     0.077   A     0.2600   0.0870
c3         6    12.010    -0.089   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    -0.088   A     0.3398   0.4510
h2         1     1.008     0.108   A     0.2244   0.0870
h2         1     1.008     0.108   A     0.2244   0.0870
h2         1     1.008     0.108   A     0.2244   0.0870
c3         6    12.010    -0.069   A     0.3398   0.4510
hc         1     1.008     0.078   A     0.2600   0.0870
c3         6    12.010    -0.104   A     0.3398   0.4510
hc         1     1.008     0.085   A     0.2600   0.0870
hc         1     1.008     0.085   A     0.2600   0.0870
c3         6    12.010    -0.062   A     0.3398   0.4510
h1         1     1.008     0.109   A     0.2422   0.0870
h1         1     1.008     0.109   A     0.2422   0.0870
c3         6    12.010    -0.062   A     0.3398   0.4510
h1         1     1.008     0.108   A     0.2422   0.0870
h1         1     1.008     0.108   A     0.2422   0.0870
c3         6    12.010    -0.089   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    -0.088   A     0.3398   0.4510
h2         1     1.008     0.108   A     0.2244   0.0870
h2         1     1.008     0.108   A     0.2244   0.0870
h2         1     1.008     0.108   A     0.2244   0.0870
c3         6    12.010    -0.102   A     0.3398   0.4510
hc         1     1.008     0.079   A     0.2600   0.0870
hc         1     1.008     0.079   A     0.2600   0.0870
n4         7    14.010     0.104   A     0.2500  16.2122
n4         7    14.010     0.104   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    -0.1033    12.0100
     2     hc       1      LIG     h01      1     0.0854     1.0080
     3     hc       1      LIG     h02      1     0.0854     1.0080
     4     c3       1      LIG     c02      2    -0.1016    12.0100
     5     hc       1      LIG     h03      2     0.0791     1.0080
     6     hc       1      LIG     h04      2     0.0791     1.0080
     7     c3       1      LIG     c03      3    -0.0622    12.0100
     8     h1       1      LIG     h05      3     0.1088     1.0080
     9     h1       1      LIG     h06      3     0.1088     1.0080
    10     c3       1      LIG     c04      4    -0.0618    12.0100
    11     h1       1      LIG     h07      4     0.1075     1.0080
    12     h1       1      LIG     h08      4     0.1075     1.0080
    13     c3       1      LIG     c05      5    -0.0695    12.0100
    14     hc       1      LIG     h09      5     0.0767     1.0080
    15     c3       1      LIG     c06      6    -0.0894    12.0100
    16     h1       1      LIG     h10      6     0.1029     1.0080
    17     h1       1      LIG     h11      6     0.1029     1.0080
    18     h1       1      LIG     h12      6     0.1029     1.0080
    19     c3       1      LIG     c07      7    -0.0885    12.0100
    20     h2       1      LIG     h13      7     0.1084     1.0080
    21     h2       1      LIG     h14      7     0.1084     1.0080
    22     h2       1      LIG     h15      7     0.1084     1.0080
    23     c3       1      LIG     c08      8    -0.0687    12.0100
    24     hc       1      LIG     h16      8     0.0777     1.0080
    25     c3       1      LIG     c09      9    -0.1038    12.0100
    26     hc       1      LIG     h17      9     0.0850     1.0080
    27     hc       1      LIG     h18      9     0.0850     1.0080
    28     c3       1      LIG     c10     10    -0.0620    12.0100
    29     h1       1      LIG     h19     10     0.1089     1.0080
    30     h1       1      LIG     h20     10     0.1089     1.0080
    31     c3       1      LIG     c11     11    -0.0616    12.0100
    32     h1       1      LIG     h21     11     0.1076     1.0080
    33     h1       1      LIG     h22     11     0.1076     1.0080
    34     c3       1      LIG     c12     12    -0.0894    12.0100
    35     h1       1      LIG     h23     12     0.1027     1.0080
    36     h1       1      LIG     h24     12     0.1027     1.0080
    37     h1       1      LIG     h25     12     0.1027     1.0080
    38     c3       1      LIG     c13     13    -0.0884    12.0100
    39     h2       1      LIG     h26     13     0.1084     1.0080
    40     h2       1      LIG     h27     13     0.1084     1.0080
    41     h2       1      LIG     h28     13     0.1084     1.0080
    42     c3       1      LIG     c14     14    -0.1016    12.0100
    43     hc       1      LIG     h29     14     0.0792     1.0080
    44     hc       1      LIG     h30     14     0.0792     1.0080
    45     n4       1      LIG     n15     15     0.1037    14.0100
    46     n4       1      LIG     n16     16     0.1037    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     7     1      0.1538      97286.368
     1    13     1      0.1538      97286.368
     4     5     1      0.1097     157284.929
     4     6     1      0.1097     157284.929
     4    10     1      0.1538      97286.368
     4    13     1      0.1538      97286.368
     7     8     1      0.1097     157284.929
     7     9     1      0.1097     157284.929
     7    45     1      0.1511      93127.472
    10    11     1      0.1097     157284.929
    10    12     1      0.1097     157284.929
    10    45     1      0.1511      93127.472
    13    14     1      0.1097     157284.929
    13    23     1      0.1538      97286.368
    15    16     1      0.1097     157284.929
    15    17     1      0.1097     157284.929
    15    18     1      0.1097     157284.929
    15    45     1      0.1511      93127.472
    19    20     1      0.1096     157874.873
    19    21     1      0.1096     157874.873
    19    22     1      0.1096     157874.873
    19    45     1      0.1511      93127.472
    23    24     1      0.1097     157284.929
    23    25     1      0.1538      97286.368
    23    42     1      0.1538      97286.368
    25    26     1      0.1097     157284.929
    25    27     1      0.1097     157284.929
    25    28     1      0.1538      97286.368
    28    29     1      0.1097     157284.929
    28    30     1      0.1097     157284.929
    28    46     1      0.1511      93127.472
    31    32     1      0.1097     157284.929
    31    33     1      0.1097     157284.929
    31    42     1      0.1538      97286.368
    31    46     1      0.1511      93127.472
    34    35     1      0.1097     157284.929
    34    36     1      0.1097     157284.929
    34    37     1      0.1097     157284.929
    34    46     1      0.1511      93127.472
    38    39     1      0.1096     157874.873
    38    40     1      0.1096     157874.873
    38    41     1      0.1096     157874.873
    38    46     1      0.1511      93127.472
    42    43     1      0.1097     157284.929
    42    44     1      0.1097     157284.929


; Bending parameters are defined below

[ angles ]
;   I1    I2    I3  TYPE    theta(deg)  K(kJ/rad^2/mol)
     1     7     8     1      109.56      196.09571
     1     7     9     1      109.56      196.09571
     1     7    45     1      114.21      338.80359
     1    13     4     1      111.51      271.49139
     1    13    14     1      109.80      195.87814
     1    13    23     1      111.51      271.49139
     2     1     3     1      107.58      163.00864
     2     1     7     1      109.80      195.87814
     2     1    13     1      109.80      195.87814
     3     1     7     1      109.80      195.87814
     3     1    13     1      109.80      195.87814
     4    10    11     1      109.56      196.09571
     4    10    12     1      109.56      196.09571
     4    10    45     1      114.21      338.80359
     4    13    14     1      109.80      195.87814
     4    13    23     1      111.51      271.49139
     5     4     6     1      107.58      163.00864
     5     4    10     1      109.80      195.87814
     5     4    13     1      109.80      195.87814
     6     4    10     1      109.80      195.87814
     6     4    13     1      109.80      195.87814
     7     1    13     1      111.51      271.49139
     7    45    10     1      109.66      269.70064
     7    45    15     1      109.66      269.70064
     7    45    19     1      109.66      269.70064
     8     7     9     1      108.46      162.34757
     8     7    45     1      102.13      233.38352
     9     7    45     1      102.13      233.38352
    10     4    13     1      111.51      271.49139
    10    45    15     1      109.66      269.70064
    10    45    19     1      109.66      269.70064
    11    10    12     1      108.46      162.34757
    11    10    45     1      102.13      233.38352
    12    10    45     1      102.13      233.38352
    13    23    24     1      109.80      195.87814
    13    23    25     1      111.51      271.49139
    13    23    42     1      111.51      271.49139
    14    13    23     1      109.80      195.87814
    15    45    19     1      109.66      269.70064
    16    15    17     1      108.46      162.34757
    16    15    18     1      108.46      162.34757
    16    15    45     1      102.13      233.38352
    17    15    18     1      108.46      162.34757
    17    15    45     1      102.13      233.38352
    18    15    45     1      102.13      233.38352
    20    19    21     1      110.20      161.18023
    20    19    22     1      110.20      161.18023
    20    19    45     1      109.40      200.49728
    21    19    22     1      110.20      161.18023
    21    19    45     1      109.40      200.49728
    22    19    45     1      109.40      200.49728
    23    25    26     1      109.80      195.87814
    23    25    27     1      109.80      195.87814
    23    25    28     1      111.51      271.49139
    23    42    31     1      111.51      271.49139
    23    42    43     1      109.80      195.87814
    23    42    44     1      109.80      195.87814
    24    23    25     1      109.80      195.87814
    24    23    42     1      109.80      195.87814
    25    23    42     1      111.51      271.49139
    25    28    29     1      109.56      196.09571
    25    28    30     1      109.56      196.09571
    25    28    46     1      114.21      338.80359
    26    25    27     1      107.58      163.00864
    26    25    28     1      109.80      195.87814
    27    25    28     1      109.80      195.87814
    28    46    31     1      109.66      269.70064
    28    46    34     1      109.66      269.70064
    28    46    38     1      109.66      269.70064
    29    28    30     1      108.46      162.34757
    29    28    46     1      102.13      233.38352
    30    28    46     1      102.13      233.38352
    31    42    43     1      109.80      195.87814
    31    42    44     1      109.80      195.87814
    31    46    34     1      109.66      269.70064
    31    46    38     1      109.66      269.70064
    32    31    33     1      108.46      162.34757
    32    31    42     1      109.56      196.09571
    32    31    46     1      102.13      233.38352
    33    31    42     1      109.56      196.09571
    33    31    46     1      102.13      233.38352
    34    46    38     1      109.66      269.70064
    35    34    36     1      108.46      162.34757
    35    34    37     1      108.46      162.34757
    35    34    46     1      102.13      233.38352
    36    34    37     1      108.46      162.34757
    36    34    46     1      102.13      233.38352
    37    34    46     1      102.13      233.38352
    39    38    40     1      110.20      161.18023
    39    38    41     1      110.20      161.18023
    39    38    46     1      109.40      200.49728
    40    38    41     1      110.20      161.18023
    40    38    46     1      109.40      200.49728
    41    38    46     1      109.40      200.49728
    42    31    46     1      114.21      338.80359
    43    42    44     1      107.58      163.00864


; Proper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N
     1     7    45    10     1      0.0000      0.6527           3
     1     7    45    15     1      0.0000      0.6527           3
     1     7    45    19     1      0.0000      0.6527           3
     1    13     4     5     1      0.0000      0.3347           3
     1    13     4     5     1      0.0000      0.3347           3
     1    13     4     6     1      0.0000      0.3347           3
     1    13     4     6     1      0.0000      0.3347           3
     1    13     4    10     1      0.0000      0.5439           3
     1    13     4    10     1    180.0000      1.2134           2
     1    13     4    10     1      0.0000      0.4602           1
     1    13    23    24     1      0.0000      0.3347           3
     1    13    23    24     1      0.0000      0.3347           3
     1    13    23    25     1      0.0000      0.5439           3
     1    13    23    25     1    180.0000      1.2134           2
     1    13    23    25     1      0.0000      0.4602           1
     1    13    23    42     1      0.0000      0.5439           3
     1    13    23    42     1    180.0000      1.2134           2
     1    13    23    42     1      0.0000      0.4602           1
     2     1     7     8     1      0.0000      0.6527           3
     2     1     7     9     1      0.0000      0.6527           3
     2     1     7    45     1      0.0000      0.6527           3
     2     1    13     4     1      0.0000      0.3347           3
     2     1    13     4     1      0.0000      0.3347           3
     2     1    13    14     1      0.0000      0.5021           3
     2     1    13    23     1      0.0000      0.3347           3
     2     1    13    23     1      0.0000      0.3347           3
     3     1     7     8     1      0.0000      0.6527           3
     3     1     7     9     1      0.0000      0.6527           3
     3     1     7    45     1      0.0000      0.6527           3
     3     1    13     4     1      0.0000      0.3347           3
     3     1    13     4     1      0.0000      0.3347           3
     3     1    13    14     1      0.0000      0.5021           3
     3     1    13    23     1      0.0000      0.3347           3
     3     1    13    23     1      0.0000      0.3347           3
     4    10    45     7     1      0.0000      0.6527           3
     4    10    45    15     1      0.0000      0.6527           3
     4    10    45    19     1      0.0000      0.6527           3
     4    13     1     7     1      0.0000      0.5439           3
     4    13     1     7     1    180.0000      1.2134           2
     4    13     1     7     1      0.0000      0.4602           1
     4    13    23    24     1      0.0000      0.3347           3
     4    13    23    24     1      0.0000      0.3347           3
     4    13    23    25     1      0.0000      0.5439           3
     4    13    23    25     1    180.0000      1.2134           2
     4    13    23    25     1      0.0000      0.4602           1
     4    13    23    42     1      0.0000      0.5439           3
     4    13    23    42     1    180.0000      1.2134           2
     4    13    23    42     1      0.0000      0.4602           1
     5     4    10    11     1      0.0000      0.6527           3
     5     4    10    12     1      0.0000      0.6527           3
     5     4    10    45     1      0.0000      0.6527           3
     5     4    13    14     1      0.0000      0.5021           3
     5     4    13    23     1      0.0000      0.3347           3
     5     4    13    23     1      0.0000      0.3347           3
     6     4    10    11     1      0.0000      0.6527           3
     6     4    10    12     1      0.0000      0.6527           3
     6     4    10    45     1      0.0000      0.6527           3
     6     4    13    14     1      0.0000      0.5021           3
     6     4    13    23     1      0.0000      0.3347           3
     6     4    13    23     1      0.0000      0.3347           3
     7     1    13    14     1      0.0000      0.3347           3
     7     1    13    14     1      0.0000      0.3347           3
     7     1    13    23     1      0.0000      0.5439           3
     7     1    13    23     1    180.0000      1.2134           2
     7     1    13    23     1      0.0000      0.4602           1
     7    45    10    11     1      0.0000      0.6527           3
     7    45    10    12     1      0.0000      0.6527           3
     7    45    15    16     1      0.0000      0.6527           3
     7    45    15    17     1      0.0000      0.6527           3
     7    45    15    18     1      0.0000      0.6527           3
     7    45    19    20     1      0.0000      0.6527           3
     7    45    19    21     1      0.0000      0.6527           3
     7    45    19    22     1      0.0000      0.6527           3
     8     7     1    13     1      0.0000      0.6527           3
     8     7    45    10     1      0.0000      0.6527           3
     8     7    45    15     1      0.0000      0.6527           3
     8     7    45    19     1      0.0000      0.6527           3
     9     7     1    13     1      0.0000      0.6527           3
     9     7    45    10     1      0.0000      0.6527           3
     9     7    45    15     1      0.0000      0.6527           3
     9     7    45    19     1      0.0000      0.6527           3
    10     4    13    14     1      0.0000      0.3347           3
    10     4    13    14     1      0.0000      0.3347           3
    10     4    13    23     1      0.0000      0.5439           3
    10     4    13    23     1    180.0000      1.2134           2
    10     4    13    23     1      0.0000      0.4602           1
    10    45    15    16     1      0.0000      0.6527           3
    10    45    15    17     1      0.0000      0.6527           3
    10    45    15    18     1      0.0000      0.6527           3
    10    45    19    20     1      0.0000      0.6527           3
    10    45    19    21     1      0.0000      0.6527           3
    10    45    19    22     1      0.0000      0.6527           3
    11    10     4    13     1      0.0000      0.6527           3
    11    10    45    15     1      0.0000      0.6527           3
    11    10    45    19     1      0.0000      0.6527           3
    12    10     4    13     1      0.0000      0.6527           3
    12    10    45    15     1      0.0000      0.6527           3
    12    10    45    19     1      0.0000      0.6527           3
    13     1     7    45     1      0.0000      0.8786           3
    13     4    10    45     1      0.0000      0.8786           3
    13    23    25    26     1      0.0000      0.3347           3
    13    23    25    26     1      0.0000      0.3347           3
    13    23    25    27     1      0.0000      0.3347           3
    13    23    25    27     1      0.0000      0.3347           3
    13    23    25    28     1      0.0000      0.5439           3
    13    23    25    28     1    180.0000      1.2134           2
    13    23    25    28     1      0.0000      0.4602           1
    13    23    42    31     1      0.0000      0.5439           3
    13    23    42    31     1    180.0000      1.2134           2
    13    23    42    31     1      0.0000      0.4602           1
    13    23    42    43     1      0.0000      0.3347           3
    13    23    42    43     1      0.0000      0.3347           3
    13    23    42    44     1      0.0000      0.3347           3
    13    23    42    44     1      0.0000      0.3347           3
    14    13    23    24     1      0.0000      0.5021           3
    14    13    23    25     1      0.0000      0.3347           3
    14    13    23    25     1      0.0000      0.3347           3
    14    13    23    42     1      0.0000      0.3347           3
    14    13    23    42     1      0.0000      0.3347           3
    15    45    19    20     1      0.0000      0.6527           3
    15    45    19    21     1      0.0000      0.6527           3
    15    45    19    22     1      0.0000      0.6527           3
    16    15    45    19     1      0.0000      0.6527           3
    17    15    45    19     1      0.0000      0.6527           3
    18    15    45    19     1      0.0000      0.6527           3
    23    25    28    29     1      0.0000      0.6527           3
    23    25    28    30     1      0.0000      0.6527           3
    23    25    28    46     1      0.0000      0.8786           3
    23    42    31    32     1      0.0000      0.6527           3
    23    42    31    33     1      0.0000      0.6527           3
    23    42    31    46     1      0.0000      0.8786           3
    24    23    25    26     1      0.0000      0.5021           3
    24    23    25    27     1      0.0000      0.5021           3
    24    23    25    28     1      0.0000      0.3347           3
    24    23    25    28     1      0.0000      0.3347           3
    24    23    42    31     1      0.0000      0.3347           3
    24    23    42    31     1      0.0000      0.3347           3
    24    23    42    43     1      0.0000      0.5021           3
    24    23    42    44     1      0.0000      0.5021           3
    25    23    42    31     1      0.0000      0.5439           3
    25    23    42    31     1    180.0000      1.2134           2
    25    23    42    31     1      0.0000      0.4602           1
    25    23    42    43     1      0.0000      0.3347           3
    25    23    42    43     1      0.0000      0.3347           3
    25    23    42    44     1      0.0000      0.3347           3
    25    23    42    44     1      0.0000      0.3347           3
    25    28    46    31     1      0.0000      0.6527           3
    25    28    46    34     1      0.0000      0.6527           3
    25    28    46    38     1      0.0000      0.6527           3
    26    25    23    42     1      0.0000      0.3347           3
    26    25    23    42     1      0.0000      0.3347           3
    26    25    28    29     1      0.0000      0.6527           3
    26    25    28    30     1      0.0000      0.6527           3
    26    25    28    46     1      0.0000      0.6527           3
    27    25    23    42     1      0.0000      0.3347           3
    27    25    23    42     1      0.0000      0.3347           3
    27    25    28    29     1      0.0000      0.6527           3
    27    25    28    30     1      0.0000      0.6527           3
    27    25    28    46     1      0.0000      0.6527           3
    28    25    23    42     1      0.0000      0.5439           3
    28    25    23    42     1    180.0000      1.2134           2
    28    25    23    42     1      0.0000      0.4602           1
    28    46    31    32     1      0.0000      0.6527           3
    28    46    31    33     1      0.0000      0.6527           3
    28    46    31    42     1      0.0000      0.6527           3
    28    46    34    35     1      0.0000      0.6527           3
    28    46    34    36     1      0.0000      0.6527           3
    28    46    34    37     1      0.0000      0.6527           3
    28    46    38    39     1      0.0000      0.6527           3
    28    46    38    40     1      0.0000      0.6527           3
    28    46    38    41     1      0.0000      0.6527           3
    29    28    46    31     1      0.0000      0.6527           3
    29    28    46    34     1      0.0000      0.6527           3
    29    28    46    38     1      0.0000      0.6527           3
    30    28    46    31     1      0.0000      0.6527           3
    30    28    46    34     1      0.0000      0.6527           3
    30    28    46    38     1      0.0000      0.6527           3
    31    46    34    35     1      0.0000      0.6527           3
    31    46    34    36     1      0.0000      0.6527           3
    31    46    34    37     1      0.0000      0.6527           3
    31    46    38    39     1      0.0000      0.6527           3
    31    46    38    40     1      0.0000      0.6527           3
    31    46    38    41     1      0.0000      0.6527           3
    32    31    42    43     1      0.0000      0.6527           3
    32    31    42    44     1      0.0000      0.6527           3
    32    31    46    34     1      0.0000      0.6527           3
    32    31    46    38     1      0.0000      0.6527           3
    33    31    42    43     1      0.0000      0.6527           3
    33    31    42    44     1      0.0000      0.6527           3
    33    31    46    34     1      0.0000      0.6527           3
    33    31    46    38     1      0.0000      0.6527           3
    34    46    31    42     1      0.0000      0.6527           3
    34    46    38    39     1      0.0000      0.6527           3
    34    46    38    40     1      0.0000      0.6527           3
    34    46    38    41     1      0.0000      0.6527           3
    35    34    46    38     1      0.0000      0.6527           3
    36    34    46    38     1      0.0000      0.6527           3
    37    34    46    38     1      0.0000      0.6527           3
    38    46    31    42     1      0.0000      0.6527           3
    43    42    31    46     1      0.0000      0.6527           3
    44    42    31    46     1      0.0000      0.6527           3


; (fudged) 14-nonbonded pairs are defined below

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


; ImProper Torsion parameters are defined below

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