; Molecule topology/parameters starts below
[ moleculetype ]
; Name nrexcl
LNU 3
; Atomic types, pdb names and groups are defined below
[ atoms ]
;AT.NUM TYPE RESID RESNAME PDB-NAME IGRP CHRGE MASS
1 DUM_c3 1 LNU c01 1 0.0000 12.0100 c3 -0.0794 12.0100
2 DUM_hc 1 LNU h01 1 0.0000 1.0080 hc 0.0380 1.0080
3 DUM_hc 1 LNU h02 1 0.0000 1.0080 hc 0.0380 1.0080
4 DUM_c3 1 LNU c02 2 0.0000 12.0100 c3 -0.0847 12.0100
5 DUM_hc 1 LNU h03 2 0.0000 1.0080 hc 0.0579 1.0080
6 DUM_hc 1 LNU h04 2 0.0000 1.0080 hc 0.0579 1.0080
7 DUM_c3 1 LNU c03 3 0.0000 12.0100 c3 -0.0863 12.0100
8 DUM_hc 1 LNU h05 3 0.0000 1.0080 hc 0.0418 1.0080
9 DUM_hc 1 LNU h06 3 0.0000 1.0080 hc 0.0418 1.0080
10 DUM_c3 1 LNU c04 4 0.0000 12.0100 c3 -0.0834 12.0100
11 DUM_hc 1 LNU h07 4 0.0000 1.0080 hc 0.0490 1.0080
12 DUM_hc 1 LNU h08 4 0.0000 1.0080 hc 0.0490 1.0080
13 DUM_c3 1 LNU c05 5 0.0000 12.0100 c3 -0.0850 12.0100
14 DUM_hc 1 LNU h09 5 0.0000 1.0080 hc 0.0598 1.0080
15 DUM_hc 1 LNU h10 5 0.0000 1.0080 hc 0.0598 1.0080
16 DUM_c3 1 LNU c06 6 0.0000 12.0100 c3 -0.0853 12.0100
17 DUM_hc 1 LNU h11 6 0.0000 1.0080 hc 0.0448 1.0080
18 DUM_hc 1 LNU h12 6 0.0000 1.0080 hc 0.0448 1.0080
19 DUM_c3 1 LNU c07 7 0.0000 12.0100 c3 -0.0838 12.0100
20 DUM_hc 1 LNU h13 7 0.0000 1.0080 hc 0.0429 1.0080
21 DUM_hc 1 LNU h14 7 0.0000 1.0080 hc 0.0429 1.0080
22 DUM_c3 1 LNU c08 8 0.0000 12.0100 c3 -0.0959 12.0100
23 DUM_hc 1 LNU h15 8 0.0000 1.0080 hc 0.0559 1.0080
24 DUM_hc 1 LNU h16 8 0.0000 1.0080 hc 0.0559 1.0080
25 DUM_c3 1 LNU c09 9 0.0000 12.0100 c3 -0.0968 12.0100
26 DUM_hc 1 LNU h17 9 0.0000 1.0080 hc 0.0551 1.0080
27 DUM_hc 1 LNU h18 9 0.0000 1.0080 hc 0.0551 1.0080
28 DUM_c3 1 LNU c10 10 0.0000 12.0100 c3 -0.1108 12.0100
29 DUM_hc 1 LNU h19 10 0.0000 1.0080 hc 0.0836 1.0080
30 DUM_hc 1 LNU h20 10 0.0000 1.0080 hc 0.0836 1.0080
31 DUM_c3 1 LNU c11 11 0.0000 12.0100 c3 -0.1103 12.0100
32 DUM_hc 1 LNU h21 11 0.0000 1.0080 hc 0.0847 1.0080
33 DUM_hc 1 LNU h22 11 0.0000 1.0080 hc 0.0847 1.0080
34 DUM_c3 1 LNU c12 12 0.0000 12.0100 c3 -0.0676 12.0100
35 DUM_hc 1 LNU h23 12 0.0000 1.0080 hc 0.1346 1.0080
36 DUM_n4 1 LNU n13 13 0.0000 14.0100 n4 -0.1960 14.0100
37 DUM_hn 1 LNU h24 13 0.0000 1.0080 hn 0.3013 1.0080
38 DUM_hn 1 LNU h25 13 0.0000 1.0080 hn 0.3013 1.0080
39 DUM_hn 1 LNU h26 13 0.0000 1.0080 hn 0.3013 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 19 1 0.1538 97286.368
16 17 1 0.1097 157284.929
16 18 1 0.1097 157284.929
16 22 1 0.1538 97286.368
19 20 1 0.1097 157284.929
19 21 1 0.1097 157284.929
19 25 1 0.1538 97286.368
22 23 1 0.1097 157284.929
22 24 1 0.1097 157284.929
22 28 1 0.1538 97286.368
25 26 1 0.1097 157284.929
25 27 1 0.1097 157284.929
25 31 1 0.1538 97286.368
28 29 1 0.1097 157284.929
28 30 1 0.1097 157284.929
28 34 1 0.1538 97286.368
31 32 1 0.1097 157284.929
31 33 1 0.1097 157284.929
31 34 1 0.1538 97286.368
34 35 1 0.1097 157284.929
34 36 1 0.1511 93127.472
36 37 1 0.1030 202032.809
36 38 1 0.1030 202032.809
36 39 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 19 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 17 1 109.80 195.87814
10 16 18 1 109.80 195.87814
10 16 22 1 111.51 271.49139
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 19 20 1 109.80 195.87814
13 19 21 1 109.80 195.87814
13 19 25 1 111.51 271.49139
14 13 15 1 107.58 163.00864
14 13 19 1 109.80 195.87814
15 13 19 1 109.80 195.87814
16 22 23 1 109.80 195.87814
16 22 24 1 109.80 195.87814
16 22 28 1 111.51 271.49139
17 16 18 1 107.58 163.00864
17 16 22 1 109.80 195.87814
18 16 22 1 109.80 195.87814
19 25 26 1 109.80 195.87814
19 25 27 1 109.80 195.87814
19 25 31 1 111.51 271.49139
20 19 21 1 107.58 163.00864
20 19 25 1 109.80 195.87814
21 19 25 1 109.80 195.87814
22 28 29 1 109.80 195.87814
22 28 30 1 109.80 195.87814
22 28 34 1 111.51 271.49139
23 22 24 1 107.58 163.00864
23 22 28 1 109.80 195.87814
24 22 28 1 109.80 195.87814
25 31 32 1 109.80 195.87814
25 31 33 1 109.80 195.87814
25 31 34 1 111.51 271.49139
26 25 27 1 107.58 163.00864
26 25 31 1 109.80 195.87814
27 25 31 1 109.80 195.87814
28 34 31 1 111.51 271.49139
28 34 35 1 109.80 195.87814
28 34 36 1 114.21 338.80359
29 28 30 1 107.58 163.00864
29 28 34 1 109.80 195.87814
30 28 34 1 109.80 195.87814
31 34 35 1 109.80 195.87814
31 34 36 1 114.21 338.80359
32 31 33 1 107.58 163.00864
32 31 34 1 109.80 195.87814
33 31 34 1 109.80 195.87814
34 36 37 1 110.11 193.27151
34 36 38 1 110.11 193.27151
34 36 39 1 110.11 193.27151
35 34 36 1 107.90 251.33706
37 36 38 1 108.30 167.44368
37 36 39 1 108.30 167.44368
38 36 39 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 19 1 0.0000 0.5439 3
1 7 13 19 1 180.0000 1.2134 2
1 7 13 19 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 17 1 0.0000 0.3347 3
4 10 16 17 1 0.0000 0.3347 3
4 10 16 18 1 0.0000 0.3347 3
4 10 16 18 1 0.0000 0.3347 3
4 10 16 22 1 0.0000 0.5439 3
4 10 16 22 1 180.0000 1.2134 2
4 10 16 22 1 0.0000 0.4602 1
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 19 20 1 0.0000 0.3347 3
7 13 19 20 1 0.0000 0.3347 3
7 13 19 21 1 0.0000 0.3347 3
7 13 19 21 1 0.0000 0.3347 3
7 13 19 25 1 0.0000 0.5439 3
7 13 19 25 1 180.0000 1.2134 2
7 13 19 25 1 0.0000 0.4602 1
8 7 13 14 1 0.0000 0.5021 3
8 7 13 15 1 0.0000 0.5021 3
8 7 13 19 1 0.0000 0.3347 3
8 7 13 19 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 19 1 0.0000 0.3347 3
9 7 13 19 1 0.0000 0.3347 3
10 16 22 23 1 0.0000 0.3347 3
10 16 22 23 1 0.0000 0.3347 3
10 16 22 24 1 0.0000 0.3347 3
10 16 22 24 1 0.0000 0.3347 3
10 16 22 28 1 0.0000 0.5439 3
10 16 22 28 1 180.0000 1.2134 2
10 16 22 28 1 0.0000 0.4602 1
11 10 16 17 1 0.0000 0.5021 3
11 10 16 18 1 0.0000 0.5021 3
11 10 16 22 1 0.0000 0.3347 3
11 10 16 22 1 0.0000 0.3347 3
12 10 16 17 1 0.0000 0.5021 3
12 10 16 18 1 0.0000 0.5021 3
12 10 16 22 1 0.0000 0.3347 3
12 10 16 22 1 0.0000 0.3347 3
13 19 25 26 1 0.0000 0.3347 3
13 19 25 26 1 0.0000 0.3347 3
13 19 25 27 1 0.0000 0.3347 3
13 19 25 27 1 0.0000 0.3347 3
13 19 25 31 1 0.0000 0.5439 3
13 19 25 31 1 180.0000 1.2134 2
13 19 25 31 1 0.0000 0.4602 1
14 13 19 20 1 0.0000 0.5021 3
14 13 19 21 1 0.0000 0.5021 3
14 13 19 25 1 0.0000 0.3347 3
14 13 19 25 1 0.0000 0.3347 3
15 13 19 20 1 0.0000 0.5021 3
15 13 19 21 1 0.0000 0.5021 3
15 13 19 25 1 0.0000 0.3347 3
15 13 19 25 1 0.0000 0.3347 3
16 22 28 29 1 0.0000 0.3347 3
16 22 28 29 1 0.0000 0.3347 3
16 22 28 30 1 0.0000 0.3347 3
16 22 28 30 1 0.0000 0.3347 3
16 22 28 34 1 0.0000 0.5439 3
16 22 28 34 1 180.0000 1.2134 2
16 22 28 34 1 0.0000 0.4602 1
17 16 22 23 1 0.0000 0.5021 3
17 16 22 24 1 0.0000 0.5021 3
17 16 22 28 1 0.0000 0.3347 3
17 16 22 28 1 0.0000 0.3347 3
18 16 22 23 1 0.0000 0.5021 3
18 16 22 24 1 0.0000 0.5021 3
18 16 22 28 1 0.0000 0.3347 3
18 16 22 28 1 0.0000 0.3347 3
19 25 31 32 1 0.0000 0.3347 3
19 25 31 32 1 0.0000 0.3347 3
19 25 31 33 1 0.0000 0.3347 3
19 25 31 33 1 0.0000 0.3347 3
19 25 31 34 1 0.0000 0.5439 3
19 25 31 34 1 180.0000 1.2134 2
19 25 31 34 1 0.0000 0.4602 1
20 19 25 26 1 0.0000 0.5021 3
20 19 25 27 1 0.0000 0.5021 3
20 19 25 31 1 0.0000 0.3347 3
20 19 25 31 1 0.0000 0.3347 3
21 19 25 26 1 0.0000 0.5021 3
21 19 25 27 1 0.0000 0.5021 3
21 19 25 31 1 0.0000 0.3347 3
21 19 25 31 1 0.0000 0.3347 3
22 28 34 31 1 0.0000 0.5439 3
22 28 34 31 1 180.0000 1.2134 2
22 28 34 31 1 0.0000 0.4602 1
22 28 34 35 1 0.0000 0.3347 3
22 28 34 35 1 0.0000 0.3347 3
22 28 34 36 1 0.0000 0.8786 3
23 22 28 29 1 0.0000 0.5021 3
23 22 28 30 1 0.0000 0.5021 3
23 22 28 34 1 0.0000 0.3347 3
23 22 28 34 1 0.0000 0.3347 3
24 22 28 29 1 0.0000 0.5021 3
24 22 28 30 1 0.0000 0.5021 3
24 22 28 34 1 0.0000 0.3347 3
24 22 28 34 1 0.0000 0.3347 3
25 31 34 28 1 0.0000 0.5439 3
25 31 34 28 1 180.0000 1.2134 2
25 31 34 28 1 0.0000 0.4602 1
25 31 34 35 1 0.0000 0.3347 3
25 31 34 35 1 0.0000 0.3347 3
25 31 34 36 1 0.0000 0.8786 3
26 25 31 32 1 0.0000 0.5021 3
26 25 31 33 1 0.0000 0.5021 3
26 25 31 34 1 0.0000 0.3347 3
26 25 31 34 1 0.0000 0.3347 3
27 25 31 32 1 0.0000 0.5021 3
27 25 31 33 1 0.0000 0.5021 3
27 25 31 34 1 0.0000 0.3347 3
27 25 31 34 1 0.0000 0.3347 3
28 34 31 32 1 0.0000 0.3347 3
28 34 31 32 1 0.0000 0.3347 3
28 34 31 33 1 0.0000 0.3347 3
28 34 31 33 1 0.0000 0.3347 3
28 34 36 37 1 0.0000 0.6527 3
28 34 36 38 1 0.0000 0.6527 3
28 34 36 39 1 0.0000 0.6527 3
29 28 34 31 1 0.0000 0.3347 3
29 28 34 31 1 0.0000 0.3347 3
29 28 34 35 1 0.0000 0.5021 3
29 28 34 36 1 0.0000 0.6527 3
30 28 34 31 1 0.0000 0.3347 3
30 28 34 31 1 0.0000 0.3347 3
30 28 34 35 1 0.0000 0.5021 3
30 28 34 36 1 0.0000 0.6527 3
31 34 36 37 1 0.0000 0.6527 3
31 34 36 38 1 0.0000 0.6527 3
31 34 36 39 1 0.0000 0.6527 3
32 31 34 35 1 0.0000 0.5021 3
32 31 34 36 1 0.0000 0.6527 3
33 31 34 35 1 0.0000 0.5021 3
33 31 34 36 1 0.0000 0.6527 3
35 34 36 37 1 0.0000 0.6527 3
35 34 36 38 1 0.0000 0.6527 3
35 34 36 39 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
1 19 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
4 22 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 20 1
7 21 1
7 25 1
8 14 1
8 15 1
8 19 1
9 14 1
9 15 1
9 19 1
10 23 1
10 24 1
10 28 1
11 17 1
11 18 1
11 22 1
12 17 1
12 18 1
12 22 1
13 26 1
13 27 1
13 31 1
14 20 1
14 21 1
14 25 1
15 20 1
15 21 1
15 25 1
16 29 1
16 30 1
16 34 1
17 23 1
17 24 1
17 28 1
18 23 1
18 24 1
18 28 1
19 32 1
19 33 1
19 34 1
20 26 1
20 27 1
20 31 1
21 26 1
21 27 1
21 31 1
22 31 1
22 35 1
22 36 1
23 29 1
23 30 1
23 34 1
24 29 1
24 30 1
24 34 1
25 28 1
25 35 1
25 36 1
26 32 1
26 33 1
26 34 1
27 32 1
27 33 1
27 34 1
28 32 1
28 33 1
28 37 1
28 38 1
28 39 1
29 31 1
29 35 1
29 36 1
30 31 1
30 35 1
30 36 1
31 37 1
31 38 1
31 39 1
32 35 1
32 36 1
33 35 1
33 36 1
35 37 1
35 38 1
35 39 1
; ImProper Torsion parameters are defined below
[ dihedrals ]
; I1 I2 I3 I4 TYPE theta(deg) K(kJ/rad^2/mol) N