; 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    -0.089   A     0.3398   0.4510
h1         1     1.008     0.086   A     0.2422   0.0870
h1         1     1.008     0.086   A     0.2422   0.0870
h1         1     1.008     0.086   A     0.2422   0.0870
c3         6    12.010    -0.129   A     0.3398   0.4510
h2         1     1.008     0.123   A     0.2244   0.0870
h2         1     1.008     0.123   A     0.2244   0.0870
h2         1     1.008     0.123   A     0.2244   0.0870
c3         6    12.010     0.004   A     0.3398   0.4510
h1         1     1.008     0.079   A     0.2422   0.0870
h1         1     1.008     0.079   A     0.2422   0.0870
ca         6    12.010    -0.100   A     0.3315   0.4134
ha         1     1.008     0.129   A     0.2625   0.0674
ca         6    12.010    -0.120   A     0.3315   0.4134
ha         1     1.008     0.143   A     0.2625   0.0674
ca         6    12.010    -0.088   A     0.3315   0.4134
h4         1     1.008     0.144   A     0.2536   0.0674
ca         6    12.010    -0.115   A     0.3315   0.4134
ha         1     1.008     0.146   A     0.2625   0.0674
ca         6    12.010    -0.090   A     0.3315   0.4134
ha         1     1.008     0.133   A     0.2625   0.0674
c3         6    12.010    -0.075   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    -0.043   A     0.3398   0.4510
hc         1     1.008     0.054   A     0.2600   0.0870
hc         1     1.008     0.054   A     0.2600   0.0870
c3         6    12.010    -0.305   A     0.3398   0.4510
h3         1     1.008     0.085   A     0.2066   0.0870
h3         1     1.008     0.085   A     0.2066   0.0870
n4         7    14.010     0.120   A     0.2500  16.2122
ca         6    12.010    -0.144   A     0.3315   0.4134
s6        16    32.060     1.565   A     0.3532   1.1816
o          8    16.000    -0.818   A     0.3048   0.6121
o          8    16.000    -0.805   A     0.3048   0.6121
o          8    16.000    -0.742   A     0.3048   0.6121


; 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    -0.0889    12.0100
     2     h1       1      LIG     h01      1     0.0860     1.0080
     3     h1       1      LIG     h02      1     0.0860     1.0080
     4     h1       1      LIG     h03      1     0.0860     1.0080
     5     c3       1      LIG     c02      2    -0.1287    12.0100
     6     h2       1      LIG     h04      2     0.1235     1.0080
     7     h2       1      LIG     h05      2     0.1235     1.0080
     8     h2       1      LIG     h06      2     0.1235     1.0080
     9     c3       1      LIG     c03      3     0.0043    12.0100
    10     h1       1      LIG     h07      3     0.0794     1.0080
    11     h1       1      LIG     h08      3     0.0794     1.0080
    12     ca       1      LIG     c04      4    -0.1004    12.0100
    13     ha       1      LIG     h09      4     0.1287     1.0080
    14     ca       1      LIG     c05      5    -0.1200    12.0100
    15     ha       1      LIG     h10      5     0.1432     1.0080
    16     ca       1      LIG     c06      6    -0.0884    12.0100
    17     h4       1      LIG     h11      6     0.1441     1.0080
    18     ca       1      LIG     c07      7    -0.1147    12.0100
    19     ha       1      LIG     h12      7     0.1456     1.0080
    20     ca       1      LIG     c08      8    -0.0900    12.0100
    21     ha       1      LIG     h13      8     0.1328     1.0080
    22     c3       1      LIG     c09      9    -0.0754    12.0100
    23     h1       1      LIG     h14      9     0.1074     1.0080
    24     h1       1      LIG     h15      9     0.1074     1.0080
    25     c3       1      LIG     c10     10    -0.0428    12.0100
    26     hc       1      LIG     h16     10     0.0540     1.0080
    27     hc       1      LIG     h17     10     0.0540     1.0080
    28     c3       1      LIG     c11     11    -0.3050    12.0100
    29     h3       1      LIG     h18     11     0.0849     1.0080
    30     h3       1      LIG     h19     11     0.0849     1.0080
    31     n4       1      LIG     n12     12     0.1199    14.0100
    32     ca       1      LIG     c13     13    -0.1443    12.0100
    33     s6       1      LIG     s14     14     1.5648    32.0600
    34     o        1      LIG     o15     14    -0.8181    16.0000
    35     o        1      LIG     o16     14    -0.8047    16.0000
    36     o        1      LIG     o17     14    -0.7418    16.0000


; 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      0.1097     157284.929
     1    31     1      0.1511      93127.472
     5     6     1      0.1096     157874.873
     5     7     1      0.1096     157874.873
     5     8     1      0.1096     157874.873
     5    31     1      0.1511      93127.472
     9    10     1      0.1097     157284.929
     9    11     1      0.1097     157284.929
     9    31     1      0.1511      93127.472
     9    32     1      0.1516     104733.888
    12    13     1      0.1086     165569.249
    12    14     1      0.1398     158393.689
    12    32     1      0.1398     158393.689
    14    15     1      0.1086     165569.249
    14    16     1      0.1398     158393.689
    16    17     1      0.1089     163238.761
    16    18     1      0.1398     158393.689
    18    19     1      0.1086     165569.249
    18    20     1      0.1398     158393.689
    20    21     1      0.1086     165569.249
    20    32     1      0.1398     158393.689
    22    23     1      0.1097     157284.929
    22    24     1      0.1097     157284.929
    22    25     1      0.1538      97286.368
    22    31     1      0.1511      93127.472
    25    26     1      0.1097     157284.929
    25    27     1      0.1097     157284.929
    25    28     1      0.1538      97286.368
    28    29     1      0.1095     158770.249
    28    30     1      0.1095     158770.249
    28    33     1      0.1808      83709.288
    33    34     1      0.1453     285779.753
    33    35     1      0.1453     285779.753
    33    36     1      0.1453     285779.753


; Bending parameters are defined below

[ angles ]
;   I1    I2    I3  TYPE    theta(deg)  K(kJ/rad^2/mol)
     1    31     5     1      109.66      269.70064
     1    31     9     1      109.66      269.70064
     1    31    22     1      109.66      269.70064
     2     1     3     1      108.46      162.34757
     2     1     4     1      108.46      162.34757
     2     1    31     1      109.52      205.85280
     3     1     4     1      108.46      162.34757
     3     1    31     1      109.52      205.85280
     4     1    31     1      109.52      205.85280
     5    31     9     1      109.66      269.70064
     5    31    22     1      109.66      269.70064
     6     5     7     1      110.20      161.18023
     6     5     8     1      110.20      161.18023
     6     5    31     1      109.51      205.72728
     7     5     8     1      110.20      161.18023
     7     5    31     1      109.51      205.72728
     8     5    31     1      109.51      205.72728
     9    31    22     1      109.66      269.70064
     9    32    12     1      120.77      274.39927
     9    32    20     1      120.77      274.39927
    10     9    11     1      108.46      162.34757
    10     9    31     1      109.52      205.85280
    10     9    32     1      109.56      198.64377
    11     9    31     1      109.52      205.85280
    11     9    32     1      109.56      198.64377
    12    14    15     1      119.88      203.67712
    12    14    16     1      120.02      287.72113
    12    32    20     1      120.02      287.72113
    13    12    14     1      119.88      203.67712
    13    12    32     1      119.88      203.67712
    14    12    32     1      120.02      287.72113
    14    16    17     1      120.34      203.17922
    14    16    18     1      120.02      287.72113
    15    14    16     1      119.88      203.67712
    16    18    19     1      119.88      203.67712
    16    18    20     1      120.02      287.72113
    17    16    18     1      120.34      203.17922
    18    20    21     1      119.88      203.67712
    18    20    32     1      120.02      287.72113
    19    18    20     1      119.88      203.67712
    21    20    32     1      119.88      203.67712
    22    25    26     1      109.80      195.87814
    22    25    27     1      109.80      195.87814
    22    25    28     1      111.51      271.49139
    23    22    24     1      108.46      162.34757
    23    22    25     1      109.56      196.09571
    23    22    31     1      109.52      205.85280
    24    22    25     1      109.56      196.09571
    24    22    31     1      109.52      205.85280
    25    22    31     1      114.21      338.80359
    25    28    29     1      109.11      202.33824
    25    28    30     1      109.11      202.33824
    25    28    33     1      110.22      267.87642
    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    33    34     1      108.61      392.05335
    28    33    35     1      108.61      392.05335
    28    33    36     1      108.61      392.05335
    29    28    30     1      110.70      167.65288
    29    28    33     1      109.07      188.61472
    30    28    33     1      109.07      188.61472
    31     9    32     1      113.80      341.92067
    34    33    35     1      120.05      536.38880
    34    33    36     1      120.05      536.38880
    35    33    36     1      120.05      536.38880


; Proper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N
     1    31     5     6     1      0.0000      0.6527           3
     1    31     5     7     1      0.0000      0.6527           3
     1    31     5     8     1      0.0000      0.6527           3
     1    31     9    10     1      0.0000      0.6527           3
     1    31     9    11     1      0.0000      0.6527           3
     1    31     9    32     1      0.0000      0.6527           3
     1    31     9    32     1      0.0000      2.9288           2
     1    31    22    23     1      0.0000      0.6527           3
     1    31    22    24     1      0.0000      0.6527           3
     1    31    22    25     1      0.0000      0.6527           3
     2     1    31     5     1      0.0000      0.6527           3
     2     1    31     9     1      0.0000      0.6527           3
     2     1    31    22     1      0.0000      0.6527           3
     3     1    31     5     1      0.0000      0.6527           3
     3     1    31     9     1      0.0000      0.6527           3
     3     1    31    22     1      0.0000      0.6527           3
     4     1    31     5     1      0.0000      0.6527           3
     4     1    31     9     1      0.0000      0.6527           3
     4     1    31    22     1      0.0000      0.6527           3
     5    31     9    10     1      0.0000      0.6527           3
     5    31     9    11     1      0.0000      0.6527           3
     5    31     9    32     1      0.0000      0.6527           3
     5    31     9    32     1      0.0000      2.9288           2
     5    31    22    23     1      0.0000      0.6527           3
     5    31    22    24     1      0.0000      0.6527           3
     5    31    22    25     1      0.0000      0.6527           3
     6     5    31     9     1      0.0000      0.6527           3
     6     5    31    22     1      0.0000      0.6527           3
     7     5    31     9     1      0.0000      0.6527           3
     7     5    31    22     1      0.0000      0.6527           3
     8     5    31     9     1      0.0000      0.6527           3
     8     5    31    22     1      0.0000      0.6527           3
     9    31    22    23     1      0.0000      0.6527           3
     9    31    22    24     1      0.0000      0.6527           3
     9    31    22    25     1      0.0000      0.6527           3
     9    32    12    13     1    180.0000     15.1670           2
     9    32    12    14     1    180.0000     15.1670           2
     9    32    20    18     1    180.0000     15.1670           2
     9    32    20    21     1    180.0000     15.1670           2
    10     9    31    22     1      0.0000      0.6527           3
    10     9    32    12     1      0.0000      0.0000           2
    10     9    32    20     1      0.0000      0.0000           2
    11     9    31    22     1      0.0000      0.6527           3
    11     9    32    12     1      0.0000      0.0000           2
    11     9    32    20     1      0.0000      0.0000           2
    12    14    16    17     1    180.0000     15.1670           2
    12    14    16    18     1    180.0000     15.1670           2
    12    32     9    31     1      0.0000      0.0000           2
    12    32    20    18     1    180.0000     15.1670           2
    12    32    20    21     1    180.0000     15.1670           2
    13    12    14    15     1    180.0000     15.1670           2
    13    12    14    16     1    180.0000     15.1670           2
    13    12    32    20     1    180.0000     15.1670           2
    14    12    32    20     1    180.0000     15.1670           2
    14    16    18    19     1    180.0000     15.1670           2
    14    16    18    20     1    180.0000     15.1670           2
    15    14    12    32     1    180.0000     15.1670           2
    15    14    16    17     1    180.0000     15.1670           2
    15    14    16    18     1    180.0000     15.1670           2
    16    14    12    32     1    180.0000     15.1670           2
    16    18    20    21     1    180.0000     15.1670           2
    16    18    20    32     1    180.0000     15.1670           2
    17    16    18    19     1    180.0000     15.1670           2
    17    16    18    20     1    180.0000     15.1670           2
    19    18    20    21     1    180.0000     15.1670           2
    19    18    20    32     1    180.0000     15.1670           2
    20    32     9    31     1      0.0000      0.0000           2
    22    25    28    29     1      0.0000      0.6527           3
    22    25    28    30     1      0.0000      0.6527           3
    22    25    28    33     1      0.0000      0.6527           3
    22    31     9    32     1      0.0000      0.6527           3
    22    31     9    32     1      0.0000      2.9288           2
    23    22    25    26     1      0.0000      0.6527           3
    23    22    25    27     1      0.0000      0.6527           3
    23    22    25    28     1      0.0000      0.6527           3
    24    22    25    26     1      0.0000      0.6527           3
    24    22    25    27     1      0.0000      0.6527           3
    24    22    25    28     1      0.0000      0.6527           3
    25    28    33    34     1      0.0000      0.6025           3
    25    28    33    35     1      0.0000      0.6025           3
    25    28    33    36     1      0.0000      0.6025           3
    26    25    22    31     1      0.0000      0.6527           3
    26    25    28    29     1      0.0000      0.6527           3
    26    25    28    30     1      0.0000      0.6527           3
    26    25    28    33     1      0.0000      0.6527           3
    27    25    22    31     1      0.0000      0.6527           3
    27    25    28    29     1      0.0000      0.6527           3
    27    25    28    30     1      0.0000      0.6527           3
    27    25    28    33     1      0.0000      0.6527           3
    28    25    22    31     1      0.0000      0.8786           3
    29    28    33    34     1      0.0000      0.6025           3
    29    28    33    35     1      0.0000      0.6025           3
    29    28    33    36     1      0.0000      0.6025           3
    30    28    33    34     1      0.0000      0.6025           3
    30    28    33    35     1      0.0000      0.6025           3
    30    28    33    36     1      0.0000      0.6025           3


; (fudged) 14-nonbonded pairs are defined below

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


; ImProper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N
    12    14    13    32     1    180.0000      4.6024           2
    14    15    12    16     1    180.0000      4.6024           2
    16    17    14    18     1    180.0000      4.6024           2
    18    19    16    20     1    180.0000      4.6024           2
    20    21    18    32     1    180.0000      4.6024           2
    32    12     9    20     1    180.0000      4.6024           2