; 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    -0.093   A     0.3398   0.4510
hc         1     1.008     0.074   A     0.2600   0.0870
hc         1     1.008     0.074   A     0.2600   0.0870
c3         6    12.010    -0.093   A     0.3398   0.4510
hc         1     1.008     0.060   A     0.2600   0.0870
hc         1     1.008     0.060   A     0.2600   0.0870
c3         6    12.010    -0.093   A     0.3398   0.4510
hc         1     1.008     0.060   A     0.2600   0.0870
hc         1     1.008     0.060   A     0.2600   0.0870
c3         6    12.010    -0.109   A     0.3398   0.4510
hc         1     1.008     0.086   A     0.2600   0.0870
hc         1     1.008     0.086   A     0.2600   0.0870
c3         6    12.010    -0.109   A     0.3398   0.4510
hc         1     1.008     0.086   A     0.2600   0.0870
hc         1     1.008     0.086   A     0.2600   0.0870
c3         6    12.010    -0.049   A     0.3398   0.4510
hc         1     1.008     0.107   A     0.2600   0.0870
n4         7    14.010    -0.201   A     0.2500  16.2122
hn         1     1.008     0.303   A     0.1106   0.0418
hn         1     1.008     0.303   A     0.1106   0.0418
hn         1     1.008     0.303   A     0.1106   0.0418


; 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    -0.0930    12.0100
     2     hc       1      LIG     h01      1     0.0742     1.0080
     3     hc       1      LIG     h02      1     0.0742     1.0080
     4     c3       1      LIG     c02      2    -0.0931    12.0100
     5     hc       1      LIG     h03      2     0.0601     1.0080
     6     hc       1      LIG     h04      2     0.0601     1.0080
     7     c3       1      LIG     c03      3    -0.0930    12.0100
     8     hc       1      LIG     h05      3     0.0596     1.0080
     9     hc       1      LIG     h06      3     0.0596     1.0080
    10     c3       1      LIG     c04      4    -0.1093    12.0100
    11     hc       1      LIG     h07      4     0.0859     1.0080
    12     hc       1      LIG     h08      4     0.0859     1.0080
    13     c3       1      LIG     c05      5    -0.1093    12.0100
    14     hc       1      LIG     h09      5     0.0860     1.0080
    15     hc       1      LIG     h10      5     0.0860     1.0080
    16     c3       1      LIG     c06      6    -0.0493    12.0100
    17     hc       1      LIG     h11      6     0.1067     1.0080
    18     n4       1      LIG     n07      7    -0.2011    14.0100
    19     hn       1      LIG     h12      7     0.3033     1.0080
    20     hn       1      LIG     h13      7     0.3033     1.0080
    21     hn       1      LIG     h14      7     0.3033     1.0080


; 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     4     1      0.1538      97286.368
     1     7     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
     7     8     1      0.1097     157284.929
     7     9     1      0.1097     157284.929
     7    13     1      0.1538      97286.368
    10    11     1      0.1097     157284.929
    10    12     1      0.1097     157284.929
    10    16     1      0.1538      97286.368
    13    14     1      0.1097     157284.929
    13    15     1      0.1097     157284.929
    13    16     1      0.1538      97286.368
    16    17     1      0.1097     157284.929
    16    18     1      0.1511      93127.472
    18    19     1      0.1030     202032.809
    18    20     1      0.1030     202032.809
    18    21     1      0.1030     202032.809


; Bending parameters are defined below

[ angles ]
;   I1    I2    I3  TYPE    theta(deg)  K(kJ/rad^2/mol)
     1     4     5     1      109.80      195.87814
     1     4     6     1      109.80      195.87814
     1     4    10     1      111.51      271.49139
     1     7     8     1      109.80      195.87814
     1     7     9     1      109.80      195.87814
     1     7    13     1      111.51      271.49139
     2     1     3     1      107.58      163.00864
     2     1     4     1      109.80      195.87814
     2     1     7     1      109.80      195.87814
     3     1     4     1      109.80      195.87814
     3     1     7     1      109.80      195.87814
     4     1     7     1      111.51      271.49139
     4    10    11     1      109.80      195.87814
     4    10    12     1      109.80      195.87814
     4    10    16     1      111.51      271.49139
     5     4     6     1      107.58      163.00864
     5     4    10     1      109.80      195.87814
     6     4    10     1      109.80      195.87814
     7    13    14     1      109.80      195.87814
     7    13    15     1      109.80      195.87814
     7    13    16     1      111.51      271.49139
     8     7     9     1      107.58      163.00864
     8     7    13     1      109.80      195.87814
     9     7    13     1      109.80      195.87814
    10    16    13     1      111.51      271.49139
    10    16    17     1      109.80      195.87814
    10    16    18     1      114.21      338.80359
    11    10    12     1      107.58      163.00864
    11    10    16     1      109.80      195.87814
    12    10    16     1      109.80      195.87814
    13    16    17     1      109.80      195.87814
    13    16    18     1      114.21      338.80359
    14    13    15     1      107.58      163.00864
    14    13    16     1      109.80      195.87814
    15    13    16     1      109.80      195.87814
    16    18    19     1      110.11      193.27151
    16    18    20     1      110.11      193.27151
    16    18    21     1      110.11      193.27151
    17    16    18     1      107.90      251.33706
    19    18    20     1      108.30      167.44368
    19    18    21     1      108.30      167.44368
    20    18    21     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     4    10    11     1      0.0000      0.3347           3
     1     4    10    11     1      0.0000      0.3347           3
     1     4    10    12     1      0.0000      0.3347           3
     1     4    10    12     1      0.0000      0.3347           3
     1     4    10    16     1      0.0000      0.5439           3
     1     4    10    16     1    180.0000      1.2134           2
     1     4    10    16     1      0.0000      0.4602           1
     1     7    13    14     1      0.0000      0.3347           3
     1     7    13    14     1      0.0000      0.3347           3
     1     7    13    15     1      0.0000      0.3347           3
     1     7    13    15     1      0.0000      0.3347           3
     1     7    13    16     1      0.0000      0.5439           3
     1     7    13    16     1    180.0000      1.2134           2
     1     7    13    16     1      0.0000      0.4602           1
     2     1     4     5     1      0.0000      0.5021           3
     2     1     4     6     1      0.0000      0.5021           3
     2     1     4    10     1      0.0000      0.3347           3
     2     1     4    10     1      0.0000      0.3347           3
     2     1     7     8     1      0.0000      0.5021           3
     2     1     7     9     1      0.0000      0.5021           3
     2     1     7    13     1      0.0000      0.3347           3
     2     1     7    13     1      0.0000      0.3347           3
     3     1     4     5     1      0.0000      0.5021           3
     3     1     4     6     1      0.0000      0.5021           3
     3     1     4    10     1      0.0000      0.3347           3
     3     1     4    10     1      0.0000      0.3347           3
     3     1     7     8     1      0.0000      0.5021           3
     3     1     7     9     1      0.0000      0.5021           3
     3     1     7    13     1      0.0000      0.3347           3
     3     1     7    13     1      0.0000      0.3347           3
     4     1     7     8     1      0.0000      0.3347           3
     4     1     7     8     1      0.0000      0.3347           3
     4     1     7     9     1      0.0000      0.3347           3
     4     1     7     9     1      0.0000      0.3347           3
     4     1     7    13     1      0.0000      0.5439           3
     4     1     7    13     1    180.0000      1.2134           2
     4     1     7    13     1      0.0000      0.4602           1
     4    10    16    13     1      0.0000      0.5439           3
     4    10    16    13     1    180.0000      1.2134           2
     4    10    16    13     1      0.0000      0.4602           1
     4    10    16    17     1      0.0000      0.3347           3
     4    10    16    17     1      0.0000      0.3347           3
     4    10    16    18     1      0.0000      0.8786           3
     5     4     1     7     1      0.0000      0.3347           3
     5     4     1     7     1      0.0000      0.3347           3
     5     4    10    11     1      0.0000      0.5021           3
     5     4    10    12     1      0.0000      0.5021           3
     5     4    10    16     1      0.0000      0.3347           3
     5     4    10    16     1      0.0000      0.3347           3
     6     4     1     7     1      0.0000      0.3347           3
     6     4     1     7     1      0.0000      0.3347           3
     6     4    10    11     1      0.0000      0.5021           3
     6     4    10    12     1      0.0000      0.5021           3
     6     4    10    16     1      0.0000      0.3347           3
     6     4    10    16     1      0.0000      0.3347           3
     7     1     4    10     1      0.0000      0.5439           3
     7     1     4    10     1    180.0000      1.2134           2
     7     1     4    10     1      0.0000      0.4602           1
     7    13    16    10     1      0.0000      0.5439           3
     7    13    16    10     1    180.0000      1.2134           2
     7    13    16    10     1      0.0000      0.4602           1
     7    13    16    17     1      0.0000      0.3347           3
     7    13    16    17     1      0.0000      0.3347           3
     7    13    16    18     1      0.0000      0.8786           3
     8     7    13    14     1      0.0000      0.5021           3
     8     7    13    15     1      0.0000      0.5021           3
     8     7    13    16     1      0.0000      0.3347           3
     8     7    13    16     1      0.0000      0.3347           3
     9     7    13    14     1      0.0000      0.5021           3
     9     7    13    15     1      0.0000      0.5021           3
     9     7    13    16     1      0.0000      0.3347           3
     9     7    13    16     1      0.0000      0.3347           3
    10    16    13    14     1      0.0000      0.3347           3
    10    16    13    14     1      0.0000      0.3347           3
    10    16    13    15     1      0.0000      0.3347           3
    10    16    13    15     1      0.0000      0.3347           3
    10    16    18    19     1      0.0000      0.6527           3
    10    16    18    20     1      0.0000      0.6527           3
    10    16    18    21     1      0.0000      0.6527           3
    11    10    16    13     1      0.0000      0.3347           3
    11    10    16    13     1      0.0000      0.3347           3
    11    10    16    17     1      0.0000      0.5021           3
    11    10    16    18     1      0.0000      0.6527           3
    12    10    16    13     1      0.0000      0.3347           3
    12    10    16    13     1      0.0000      0.3347           3
    12    10    16    17     1      0.0000      0.5021           3
    12    10    16    18     1      0.0000      0.6527           3
    13    16    18    19     1      0.0000      0.6527           3
    13    16    18    20     1      0.0000      0.6527           3
    13    16    18    21     1      0.0000      0.6527           3
    14    13    16    17     1      0.0000      0.5021           3
    14    13    16    18     1      0.0000      0.6527           3
    15    13    16    17     1      0.0000      0.5021           3
    15    13    16    18     1      0.0000      0.6527           3
    17    16    18    19     1      0.0000      0.6527           3
    17    16    18    20     1      0.0000      0.6527           3
    17    16    18    21     1      0.0000      0.6527           3


; (fudged) 14-nonbonded pairs are defined below

[ pairs ]
;   I1   I4  
    1   11  1 
    1   12  1 
    1   16  1 
    1   14  1 
    1   15  1 
    2    5  1 
    2    6  1 
    2   10  1 
    2    8  1 
    2    9  1 
    2   13  1 
    3    5  1 
    3    6  1 
    3   10  1 
    3    8  1 
    3    9  1 
    3   13  1 
    4    8  1 
    4    9  1 
    4   13  1 
    4   17  1 
    4   18  1 
    5    7  1 
    5   11  1 
    5   12  1 
    5   16  1 
    6    7  1 
    6   11  1 
    6   12  1 
    6   16  1 
    7   10  1 
    7   17  1 
    7   18  1 
    8   14  1 
    8   15  1 
    8   16  1 
    9   14  1 
    9   15  1 
    9   16  1 
   10   14  1 
   10   15  1 
   10   19  1 
   10   20  1 
   10   21  1 
   11   13  1 
   11   17  1 
   11   18  1 
   12   13  1 
   12   17  1 
   12   18  1 
   13   19  1 
   13   20  1 
   13   21  1 
   14   17  1 
   14   18  1 
   15   17  1 
   15   18  1 
   17   19  1 
   17   20  1 
   17   21  1 


; ImProper Torsion parameters are defined below

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