; 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    -0.193   A     0.3398   0.4510
h1         1     1.008     0.022   A     0.2422   0.0870
h1         1     1.008     0.022   A     0.2422   0.0870
c3         6    12.010    -0.080   A     0.3398   0.4510
hc         1     1.008     0.028   A     0.2600   0.0870
hc         1     1.008     0.028   A     0.2600   0.0870
hc         1     1.008     0.028   A     0.2600   0.0870
c3         6    12.010    -0.085   A     0.3398   0.4510
hc         1     1.008     0.030   A     0.2600   0.0870
hc         1     1.008     0.030   A     0.2600   0.0870
hc         1     1.008     0.030   A     0.2600   0.0870
c3         6    12.010    -0.079   A     0.3398   0.4510
hc         1     1.008     0.028   A     0.2600   0.0870
hc         1     1.008     0.028   A     0.2600   0.0870
hc         1     1.008     0.028   A     0.2600   0.0870
n4         7    14.010    -0.169   A     0.2500  16.2122
hn         1     1.008     0.119   A     0.1106   0.0418
hn         1     1.008     0.119   A     0.1106   0.0418
hn         1     1.008     0.119   A     0.1106   0.0418
c3         6    12.010    -0.053   A     0.3398   0.4510


; 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    -0.1932    12.0100
     2     h1       1      LIG     h01      1     0.0220     1.0080
     3     h1       1      LIG     h02      1     0.0220     1.0080
     4     c3       1      LIG     c02      2    -0.0796    12.0100
     5     hc       1      LIG     h03      2     0.0279     1.0080
     6     hc       1      LIG     h04      2     0.0279     1.0080
     7     hc       1      LIG     h05      2     0.0279     1.0080
     8     c3       1      LIG     c03      3    -0.0854    12.0100
     9     hc       1      LIG     h06      3     0.0301     1.0080
    10     hc       1      LIG     h07      3     0.0301     1.0080
    11     hc       1      LIG     h08      3     0.0301     1.0080
    12     c3       1      LIG     c04      4    -0.0794    12.0100
    13     hc       1      LIG     h09      4     0.0282     1.0080
    14     hc       1      LIG     h10      4     0.0282     1.0080
    15     hc       1      LIG     h11      4     0.0282     1.0080
    16     n4       1      LIG     n05      5    -0.1687    14.0100
    17     hn       1      LIG     h12      5     0.1189     1.0080
    18     hn       1      LIG     h13      5     0.1189     1.0080
    19     hn       1      LIG     h14      5     0.1189     1.0080
    20     c3       1      LIG     c06      6    -0.0528    12.0100


; 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    16     1      0.1511      93127.472
     1    20     1      0.1538      97286.368
     4     5     1      0.1097     157284.929
     4     6     1      0.1097     157284.929
     4     7     1      0.1097     157284.929
     4    20     1      0.1538      97286.368
     8     9     1      0.1097     157284.929
     8    10     1      0.1097     157284.929
     8    11     1      0.1097     157284.929
     8    20     1      0.1538      97286.368
    12    13     1      0.1097     157284.929
    12    14     1      0.1097     157284.929
    12    15     1      0.1097     157284.929
    12    20     1      0.1538      97286.368
    16    17     1      0.1030     202032.809
    16    18     1      0.1030     202032.809
    16    19     1      0.1030     202032.809


; Bending parameters are defined below

[ angles ]
;   I1    I2    I3  TYPE    theta(deg)  K(kJ/rad^2/mol)
     1    16    17     1      110.11      193.27151
     1    16    18     1      110.11      193.27151
     1    16    19     1      110.11      193.27151
     1    20     4     1      111.51      271.49139
     1    20     8     1      111.51      271.49139
     1    20    12     1      111.51      271.49139
     2     1     3     1      108.46      162.34757
     2     1    16     1      108.76      213.63504
     2     1    20     1      109.56      196.09571
     3     1    16     1      108.76      213.63504
     3     1    20     1      109.56      196.09571
     4    20     8     1      111.51      271.49139
     4    20    12     1      111.51      271.49139
     5     4     6     1      107.58      163.00864
     5     4     7     1      107.58      163.00864
     5     4    20     1      109.80      195.87814
     6     4     7     1      107.58      163.00864
     6     4    20     1      109.80      195.87814
     7     4    20     1      109.80      195.87814
     8    20    12     1      111.51      271.49139
     9     8    10     1      107.58      163.00864
     9     8    11     1      107.58      163.00864
     9     8    20     1      109.80      195.87814
    10     8    11     1      107.58      163.00864
    10     8    20     1      109.80      195.87814
    11     8    20     1      109.80      195.87814
    13    12    14     1      107.58      163.00864
    13    12    15     1      107.58      163.00864
    13    12    20     1      109.80      195.87814
    14    12    15     1      107.58      163.00864
    14    12    20     1      109.80      195.87814
    15    12    20     1      109.80      195.87814
    16     1    20     1      114.21      338.80359
    17    16    18     1      108.30      167.44368
    17    16    19     1      108.30      167.44368
    18    16    19     1      108.30      167.44368


; Proper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N
     1    20     4     5     1      0.0000      0.3347           3
     1    20     4     5     1      0.0000      0.3347           3
     1    20     4     6     1      0.0000      0.3347           3
     1    20     4     6     1      0.0000      0.3347           3
     1    20     4     7     1      0.0000      0.3347           3
     1    20     4     7     1      0.0000      0.3347           3
     1    20     8     9     1      0.0000      0.3347           3
     1    20     8     9     1      0.0000      0.3347           3
     1    20     8    10     1      0.0000      0.3347           3
     1    20     8    10     1      0.0000      0.3347           3
     1    20     8    11     1      0.0000      0.3347           3
     1    20     8    11     1      0.0000      0.3347           3
     1    20    12    13     1      0.0000      0.3347           3
     1    20    12    13     1      0.0000      0.3347           3
     1    20    12    14     1      0.0000      0.3347           3
     1    20    12    14     1      0.0000      0.3347           3
     1    20    12    15     1      0.0000      0.3347           3
     1    20    12    15     1      0.0000      0.3347           3
     2     1    16    17     1      0.0000      0.6527           3
     2     1    16    18     1      0.0000      0.6527           3
     2     1    16    19     1      0.0000      0.6527           3
     2     1    20     4     1      0.0000      0.6527           3
     2     1    20     8     1      0.0000      0.6527           3
     2     1    20    12     1      0.0000      0.6527           3
     3     1    16    17     1      0.0000      0.6527           3
     3     1    16    18     1      0.0000      0.6527           3
     3     1    16    19     1      0.0000      0.6527           3
     3     1    20     4     1      0.0000      0.6527           3
     3     1    20     8     1      0.0000      0.6527           3
     3     1    20    12     1      0.0000      0.6527           3
     4    20     1    16     1      0.0000      0.8786           3
     4    20     8     9     1      0.0000      0.3347           3
     4    20     8     9     1      0.0000      0.3347           3
     4    20     8    10     1      0.0000      0.3347           3
     4    20     8    10     1      0.0000      0.3347           3
     4    20     8    11     1      0.0000      0.3347           3
     4    20     8    11     1      0.0000      0.3347           3
     4    20    12    13     1      0.0000      0.3347           3
     4    20    12    13     1      0.0000      0.3347           3
     4    20    12    14     1      0.0000      0.3347           3
     4    20    12    14     1      0.0000      0.3347           3
     4    20    12    15     1      0.0000      0.3347           3
     4    20    12    15     1      0.0000      0.3347           3
     5     4    20     8     1      0.0000      0.3347           3
     5     4    20     8     1      0.0000      0.3347           3
     5     4    20    12     1      0.0000      0.3347           3
     5     4    20    12     1      0.0000      0.3347           3
     6     4    20     8     1      0.0000      0.3347           3
     6     4    20     8     1      0.0000      0.3347           3
     6     4    20    12     1      0.0000      0.3347           3
     6     4    20    12     1      0.0000      0.3347           3
     7     4    20     8     1      0.0000      0.3347           3
     7     4    20     8     1      0.0000      0.3347           3
     7     4    20    12     1      0.0000      0.3347           3
     7     4    20    12     1      0.0000      0.3347           3
     8    20     1    16     1      0.0000      0.8786           3
     8    20    12    13     1      0.0000      0.3347           3
     8    20    12    13     1      0.0000      0.3347           3
     8    20    12    14     1      0.0000      0.3347           3
     8    20    12    14     1      0.0000      0.3347           3
     8    20    12    15     1      0.0000      0.3347           3
     8    20    12    15     1      0.0000      0.3347           3
     9     8    20    12     1      0.0000      0.3347           3
     9     8    20    12     1      0.0000      0.3347           3
    10     8    20    12     1      0.0000      0.3347           3
    10     8    20    12     1      0.0000      0.3347           3
    11     8    20    12     1      0.0000      0.3347           3
    11     8    20    12     1      0.0000      0.3347           3
    12    20     1    16     1      0.0000      0.8786           3
    17    16     1    20     1      0.0000      0.6527           3
    18    16     1    20     1      0.0000      0.6527           3
    19    16     1    20     1      0.0000      0.6527           3


; (fudged) 14-nonbonded pairs are defined below

[ pairs ]
;   I1   I4  
    1    5  1 
    1    6  1 
    1    7  1 
    1    9  1 
    1   10  1 
    1   11  1 
    1   13  1 
    1   14  1 
    1   15  1 
    2   17  1 
    2   18  1 
    2   19  1 
    2    4  1 
    2    8  1 
    2   12  1 
    3   17  1 
    3   18  1 
    3   19  1 
    3    4  1 
    3    8  1 
    3   12  1 
    4   16  1 
    4    9  1 
    4   10  1 
    4   11  1 
    4   13  1 
    4   14  1 
    4   15  1 
    5    8  1 
    5   12  1 
    6    8  1 
    6   12  1 
    7    8  1 
    7   12  1 
    8   16  1 
    8   13  1 
    8   14  1 
    8   15  1 
    9   12  1 
   10   12  1 
   11   12  1 
   12   16  1 
   17   20  1 
   18   20  1 
   19   20  1 


; ImProper Torsion parameters are defined below

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