; 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    -0.090   A     0.3398   0.4510
hc         1     1.008     0.073   A     0.2600   0.0870
hc         1     1.008     0.073   A     0.2600   0.0870
c3         6    12.010    -0.081   A     0.3398   0.4510
hc         1     1.008     0.072   A     0.2600   0.0870
hc         1     1.008     0.072   A     0.2600   0.0870
c3         6    12.010    -0.096   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     0.078   A     0.2600   0.0870
hc         1     1.008     0.078   A     0.2600   0.0870
c3         6    12.010    -0.070   A     0.3398   0.4510
hc         1     1.008     0.107   A     0.2600   0.0870
c3         6    12.010    -0.097   A     0.3398   0.4510
hc         1     1.008     0.088   A     0.2600   0.0870
c3         6    12.010    -0.077   A     0.3398   0.4510
hc         1     1.008     0.114   A     0.2600   0.0870
n4         7    14.010    -0.193   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    -0.0898    12.0100
     2     hc       1      LIG     h01      1     0.0728     1.0080
     3     hc       1      LIG     h02      1     0.0728     1.0080
     4     c3       1      LIG     c02      2    -0.0807    12.0100
     5     hc       1      LIG     h03      2     0.0720     1.0080
     6     hc       1      LIG     h04      2     0.0720     1.0080
     7     c3       1      LIG     c03      3    -0.0955    12.0100
     8     hc       1      LIG     h05      3     0.0696     1.0080
     9     hc       1      LIG     h06      3     0.0696     1.0080
    10     c3       1      LIG     c04      4    -0.1000    12.0100
    11     hc       1      LIG     h07      4     0.0785     1.0080
    12     hc       1      LIG     h08      4     0.0785     1.0080
    13     c3       1      LIG     c05      5    -0.0699    12.0100
    14     hc       1      LIG     h09      5     0.1075     1.0080
    15     c3       1      LIG     c06      6    -0.0974    12.0100
    16     hc       1      LIG     h10      6     0.0883     1.0080
    17     c3       1      LIG     c07      7    -0.0769    12.0100
    18     hc       1      LIG     h11      7     0.1144     1.0080
    19     n4       1      LIG     n08      8    -0.1934    14.0100
    20     hn       1      LIG     h12      8     0.3025     1.0080
    21     hn       1      LIG     h13      8     0.3025     1.0080
    22     hn       1      LIG     h14      8     0.3025     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    13     1      0.1538      97286.368
     4     5     1      0.1097     157284.929
     4     6     1      0.1097     157284.929
     4    15     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
     7    15     1      0.1538      97286.368
    10    11     1      0.1097     157284.929
    10    12     1      0.1097     157284.929
    10    13     1      0.1538      97286.368
    10    17     1      0.1538      97286.368
    13    14     1      0.1097     157284.929
    15    16     1      0.1097     157284.929
    15    17     1      0.1538      97286.368
    17    18     1      0.1097     157284.929
    17    19     1      0.1511      93127.472
    19    20     1      0.1030     202032.809
    19    21     1      0.1030     202032.809
    19    22     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    15     1      111.51      271.49139
     1    13     7     1      111.51      271.49139
     1    13    10     1      111.51      271.49139
     1    13    14     1      109.80      195.87814
     2     1     3     1      107.58      163.00864
     2     1     4     1      109.80      195.87814
     2     1    13     1      109.80      195.87814
     3     1     4     1      109.80      195.87814
     3     1    13     1      109.80      195.87814
     4     1    13     1      111.51      271.49139
     4    15     7     1      111.51      271.49139
     4    15    16     1      109.80      195.87814
     4    15    17     1      111.51      271.49139
     5     4     6     1      107.58      163.00864
     5     4    15     1      109.80      195.87814
     6     4    15     1      109.80      195.87814
     7    13    10     1      111.51      271.49139
     7    13    14     1      109.80      195.87814
     7    15    16     1      109.80      195.87814
     7    15    17     1      111.51      271.49139
     8     7     9     1      107.58      163.00864
     8     7    13     1      109.80      195.87814
     8     7    15     1      109.80      195.87814
     9     7    13     1      109.80      195.87814
     9     7    15     1      109.80      195.87814
    10    13    14     1      109.80      195.87814
    10    17    15     1      111.51      271.49139
    10    17    18     1      109.80      195.87814
    10    17    19     1      114.21      338.80359
    11    10    12     1      107.58      163.00864
    11    10    13     1      109.80      195.87814
    11    10    17     1      109.80      195.87814
    12    10    13     1      109.80      195.87814
    12    10    17     1      109.80      195.87814
    13     7    15     1      111.51      271.49139
    13    10    17     1      111.51      271.49139
    15    17    18     1      109.80      195.87814
    15    17    19     1      114.21      338.80359
    16    15    17     1      109.80      195.87814
    17    19    20     1      110.11      193.27151
    17    19    21     1      110.11      193.27151
    17    19    22     1      110.11      193.27151
    18    17    19     1      107.90      251.33706
    20    19    21     1      108.30      167.44368
    20    19    22     1      108.30      167.44368
    21    19    22     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    15     7     1      0.0000      0.5439           3
     1     4    15     7     1    180.0000      1.2134           2
     1     4    15     7     1      0.0000      0.4602           1
     1     4    15    16     1      0.0000      0.3347           3
     1     4    15    16     1      0.0000      0.3347           3
     1     4    15    17     1      0.0000      0.5439           3
     1     4    15    17     1    180.0000      1.2134           2
     1     4    15    17     1      0.0000      0.4602           1
     1    13     7     8     1      0.0000      0.3347           3
     1    13     7     8     1      0.0000      0.3347           3
     1    13     7     9     1      0.0000      0.3347           3
     1    13     7     9     1      0.0000      0.3347           3
     1    13     7    15     1      0.0000      0.5439           3
     1    13     7    15     1    180.0000      1.2134           2
     1    13     7    15     1      0.0000      0.4602           1
     1    13    10    11     1      0.0000      0.3347           3
     1    13    10    11     1      0.0000      0.3347           3
     1    13    10    12     1      0.0000      0.3347           3
     1    13    10    12     1      0.0000      0.3347           3
     1    13    10    17     1      0.0000      0.5439           3
     1    13    10    17     1    180.0000      1.2134           2
     1    13    10    17     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    15     1      0.0000      0.3347           3
     2     1     4    15     1      0.0000      0.3347           3
     2     1    13     7     1      0.0000      0.3347           3
     2     1    13     7     1      0.0000      0.3347           3
     2     1    13    10     1      0.0000      0.3347           3
     2     1    13    10     1      0.0000      0.3347           3
     2     1    13    14     1      0.0000      0.5021           3
     3     1     4     5     1      0.0000      0.5021           3
     3     1     4     6     1      0.0000      0.5021           3
     3     1     4    15     1      0.0000      0.3347           3
     3     1     4    15     1      0.0000      0.3347           3
     3     1    13     7     1      0.0000      0.3347           3
     3     1    13     7     1      0.0000      0.3347           3
     3     1    13    10     1      0.0000      0.3347           3
     3     1    13    10     1      0.0000      0.3347           3
     3     1    13    14     1      0.0000      0.5021           3
     4     1    13     7     1      0.0000      0.5439           3
     4     1    13     7     1    180.0000      1.2134           2
     4     1    13     7     1      0.0000      0.4602           1
     4     1    13    10     1      0.0000      0.5439           3
     4     1    13    10     1    180.0000      1.2134           2
     4     1    13    10     1      0.0000      0.4602           1
     4     1    13    14     1      0.0000      0.3347           3
     4     1    13    14     1      0.0000      0.3347           3
     4    15     7     8     1      0.0000      0.3347           3
     4    15     7     8     1      0.0000      0.3347           3
     4    15     7     9     1      0.0000      0.3347           3
     4    15     7     9     1      0.0000      0.3347           3
     4    15     7    13     1      0.0000      0.5439           3
     4    15     7    13     1    180.0000      1.2134           2
     4    15     7    13     1      0.0000      0.4602           1
     4    15    17    10     1      0.0000      0.5439           3
     4    15    17    10     1    180.0000      1.2134           2
     4    15    17    10     1      0.0000      0.4602           1
     4    15    17    18     1      0.0000      0.3347           3
     4    15    17    18     1      0.0000      0.3347           3
     4    15    17    19     1      0.0000      0.8786           3
     5     4     1    13     1      0.0000      0.3347           3
     5     4     1    13     1      0.0000      0.3347           3
     5     4    15     7     1      0.0000      0.3347           3
     5     4    15     7     1      0.0000      0.3347           3
     5     4    15    16     1      0.0000      0.5021           3
     5     4    15    17     1      0.0000      0.3347           3
     5     4    15    17     1      0.0000      0.3347           3
     6     4     1    13     1      0.0000      0.3347           3
     6     4     1    13     1      0.0000      0.3347           3
     6     4    15     7     1      0.0000      0.3347           3
     6     4    15     7     1      0.0000      0.3347           3
     6     4    15    16     1      0.0000      0.5021           3
     6     4    15    17     1      0.0000      0.3347           3
     6     4    15    17     1      0.0000      0.3347           3
     7    13    10    11     1      0.0000      0.3347           3
     7    13    10    11     1      0.0000      0.3347           3
     7    13    10    12     1      0.0000      0.3347           3
     7    13    10    12     1      0.0000      0.3347           3
     7    13    10    17     1      0.0000      0.5439           3
     7    13    10    17     1    180.0000      1.2134           2
     7    13    10    17     1      0.0000      0.4602           1
     7    15    17    10     1      0.0000      0.5439           3
     7    15    17    10     1    180.0000      1.2134           2
     7    15    17    10     1      0.0000      0.4602           1
     7    15    17    18     1      0.0000      0.3347           3
     7    15    17    18     1      0.0000      0.3347           3
     7    15    17    19     1      0.0000      0.8786           3
     8     7    13    10     1      0.0000      0.3347           3
     8     7    13    10     1      0.0000      0.3347           3
     8     7    13    14     1      0.0000      0.5021           3
     8     7    15    16     1      0.0000      0.5021           3
     8     7    15    17     1      0.0000      0.3347           3
     8     7    15    17     1      0.0000      0.3347           3
     9     7    13    10     1      0.0000      0.3347           3
     9     7    13    10     1      0.0000      0.3347           3
     9     7    13    14     1      0.0000      0.5021           3
     9     7    15    16     1      0.0000      0.5021           3
     9     7    15    17     1      0.0000      0.3347           3
     9     7    15    17     1      0.0000      0.3347           3
    10    13     7    15     1      0.0000      0.5439           3
    10    13     7    15     1    180.0000      1.2134           2
    10    13     7    15     1      0.0000      0.4602           1
    10    17    15    16     1      0.0000      0.3347           3
    10    17    15    16     1      0.0000      0.3347           3
    10    17    19    20     1      0.0000      0.6527           3
    10    17    19    21     1      0.0000      0.6527           3
    10    17    19    22     1      0.0000      0.6527           3
    11    10    13    14     1      0.0000      0.5021           3
    11    10    17    15     1      0.0000      0.3347           3
    11    10    17    15     1      0.0000      0.3347           3
    11    10    17    18     1      0.0000      0.5021           3
    11    10    17    19     1      0.0000      0.6527           3
    12    10    13    14     1      0.0000      0.5021           3
    12    10    17    15     1      0.0000      0.3347           3
    12    10    17    15     1      0.0000      0.3347           3
    12    10    17    18     1      0.0000      0.5021           3
    12    10    17    19     1      0.0000      0.6527           3
    13     1     4    15     1      0.0000      0.5439           3
    13     1     4    15     1    180.0000      1.2134           2
    13     1     4    15     1      0.0000      0.4602           1
    13     7    15    16     1      0.0000      0.3347           3
    13     7    15    16     1      0.0000      0.3347           3
    13     7    15    17     1      0.0000      0.5439           3
    13     7    15    17     1    180.0000      1.2134           2
    13     7    15    17     1      0.0000      0.4602           1
    13    10    17    15     1      0.0000      0.5439           3
    13    10    17    15     1    180.0000      1.2134           2
    13    10    17    15     1      0.0000      0.4602           1
    13    10    17    18     1      0.0000      0.3347           3
    13    10    17    18     1      0.0000      0.3347           3
    13    10    17    19     1      0.0000      0.8786           3
    14    13     7    15     1      0.0000      0.3347           3
    14    13     7    15     1      0.0000      0.3347           3
    14    13    10    17     1      0.0000      0.3347           3
    14    13    10    17     1      0.0000      0.3347           3
    15    17    19    20     1      0.0000      0.6527           3
    15    17    19    21     1      0.0000      0.6527           3
    15    17    19    22     1      0.0000      0.6527           3
    16    15    17    18     1      0.0000      0.5021           3
    16    15    17    19     1      0.0000      0.6527           3
    18    17    19    20     1      0.0000      0.6527           3
    18    17    19    21     1      0.0000      0.6527           3
    18    17    19    22     1      0.0000      0.6527           3


; (fudged) 14-nonbonded pairs are defined below

[ pairs ]
;   I1   I4  
    1   16  1 
    1   17  1 
    1    8  1 
    1    9  1 
    1   11  1 
    1   12  1 
    2    5  1 
    2    6  1 
    2   15  1 
    2    7  1 
    2   10  1 
    2   14  1 
    3    5  1 
    3    6  1 
    3   15  1 
    3    7  1 
    3   10  1 
    3   14  1 
    4   10  1 
    4   14  1 
    4    8  1 
    4    9  1 
    4   18  1 
    4   19  1 
    5   13  1 
    5    7  1 
    5   16  1 
    5   17  1 
    6   13  1 
    6    7  1 
    6   16  1 
    6   17  1 
    7   11  1 
    7   12  1 
    7   18  1 
    7   19  1 
    8   10  1 
    8   14  1 
    8   16  1 
    8   17  1 
    9   10  1 
    9   14  1 
    9   16  1 
    9   17  1 
   10   16  1 
   10   20  1 
   10   21  1 
   10   22  1 
   11   14  1 
   11   15  1 
   11   18  1 
   11   19  1 
   12   14  1 
   12   15  1 
   12   18  1 
   12   19  1 
   13   16  1 
   13   18  1 
   13   19  1 
   14   15  1 
   14   17  1 
   15   20  1 
   15   21  1 
   15   22  1 
   16   18  1 
   16   19  1 
   18   20  1 
   18   21  1 
   18   22  1 


; ImProper Torsion parameters are defined below

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