; Molecule topology/parameters starts below
[ moleculetype ]
; Name nrexcl
UNL 3
; Atomic types, pdb names and groups are defined below
[ atoms ]
;AT.NUM TYPE RESID RESNAME PDB-NAME IGRP CHRGE MASS
1 c3 1 UNL c01 1 -0.1033 12.0100 DUM_c3 0.0000 12.0100
2 hc 1 UNL h01 1 0.0854 1.0080 DUM_hc 0.0000 1.0080
3 hc 1 UNL h02 1 0.0854 1.0080 DUM_hc 0.0000 1.0080
4 c3 1 UNL c02 2 -0.1016 12.0100 DUM_c3 0.0000 12.0100
5 hc 1 UNL h03 2 0.0791 1.0080 DUM_hc 0.0000 1.0080
6 hc 1 UNL h04 2 0.0791 1.0080 DUM_hc 0.0000 1.0080
7 c3 1 UNL c03 3 -0.0622 12.0100 DUM_c3 0.0000 12.0100
8 h1 1 UNL h05 3 0.1088 1.0080 DUM_h1 0.0000 1.0080
9 h1 1 UNL h06 3 0.1088 1.0080 DUM_h1 0.0000 1.0080
10 c3 1 UNL c04 4 -0.0618 12.0100 DUM_c3 0.0000 12.0100
11 h1 1 UNL h07 4 0.1075 1.0080 DUM_h1 0.0000 1.0080
12 h1 1 UNL h08 4 0.1075 1.0080 DUM_h1 0.0000 1.0080
13 c3 1 UNL c05 5 -0.0695 12.0100 DUM_c3 0.0000 12.0100
14 hc 1 UNL h09 5 0.0767 1.0080 DUM_hc 0.0000 1.0080
15 c3 1 UNL c06 6 -0.0894 12.0100 DUM_c3 0.0000 12.0100
16 h1 1 UNL h10 6 0.1029 1.0080 DUM_h1 0.0000 1.0080
17 h1 1 UNL h11 6 0.1029 1.0080 DUM_h1 0.0000 1.0080
18 h1 1 UNL h12 6 0.1029 1.0080 DUM_h1 0.0000 1.0080
19 c3 1 UNL c07 7 -0.0885 12.0100 DUM_c3 0.0000 12.0100
20 h2 1 UNL h13 7 0.1084 1.0080 DUM_h2 0.0000 1.0080
21 h2 1 UNL h14 7 0.1084 1.0080 DUM_h2 0.0000 1.0080
22 h2 1 UNL h15 7 0.1084 1.0080 DUM_h2 0.0000 1.0080
23 c3 1 UNL c08 8 -0.0687 12.0100 DUM_c3 0.0000 12.0100
24 hc 1 UNL h16 8 0.0777 1.0080 DUM_hc 0.0000 1.0080
25 c3 1 UNL c09 9 -0.1038 12.0100 DUM_c3 0.0000 12.0100
26 hc 1 UNL h17 9 0.0850 1.0080 DUM_hc 0.0000 1.0080
27 hc 1 UNL h18 9 0.0850 1.0080 DUM_hc 0.0000 1.0080
28 c3 1 UNL c10 10 -0.0620 12.0100 DUM_c3 0.0000 12.0100
29 h1 1 UNL h19 10 0.1089 1.0080 DUM_h1 0.0000 1.0080
30 h1 1 UNL h20 10 0.1089 1.0080 DUM_h1 0.0000 1.0080
31 c3 1 UNL c11 11 -0.0616 12.0100 DUM_c3 0.0000 12.0100
32 h1 1 UNL h21 11 0.1076 1.0080 DUM_h1 0.0000 1.0080
33 h1 1 UNL h22 11 0.1076 1.0080 DUM_h1 0.0000 1.0080
34 c3 1 UNL c12 12 -0.0894 12.0100 DUM_c3 0.0000 12.0100
35 h1 1 UNL h23 12 0.1027 1.0080 DUM_h1 0.0000 1.0080
36 h1 1 UNL h24 12 0.1027 1.0080 DUM_h1 0.0000 1.0080
37 h1 1 UNL h25 12 0.1027 1.0080 DUM_h1 0.0000 1.0080
38 c3 1 UNL c13 13 -0.0884 12.0100 DUM_c3 0.0000 12.0100
39 h2 1 UNL h26 13 0.1084 1.0080 DUM_h2 0.0000 1.0080
40 h2 1 UNL h27 13 0.1084 1.0080 DUM_h2 0.0000 1.0080
41 h2 1 UNL h28 13 0.1084 1.0080 DUM_h2 0.0000 1.0080
42 c3 1 UNL c14 14 -0.1016 12.0100 DUM_c3 0.0000 12.0100
43 hc 1 UNL h29 14 0.0792 1.0080 DUM_hc 0.0000 1.0080
44 hc 1 UNL h30 14 0.0792 1.0080 DUM_hc 0.0000 1.0080
45 n4 1 UNL n15 15 0.1037 14.0100 DUM_n4 0.0000 14.0100
46 n4 1 UNL n16 16 0.1037 14.0100 DUM_n4 0.0000 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