313 lines
4.3 KiB
Plaintext
313 lines
4.3 KiB
Plaintext
2styrene_reacted
|
|
|
|
32 atoms
|
|
33 bonds
|
|
54 angles
|
|
79 dihedrals
|
|
22 impropers
|
|
|
|
Types
|
|
|
|
1 1
|
|
2 2
|
|
3 1
|
|
4 5
|
|
5 1
|
|
6 2
|
|
7 1
|
|
8 2
|
|
9 1
|
|
10 2
|
|
11 1
|
|
12 2
|
|
13 2
|
|
14 6
|
|
15 2
|
|
16 2
|
|
17 1
|
|
18 2
|
|
19 1
|
|
20 5
|
|
21 1
|
|
22 2
|
|
23 1
|
|
24 2
|
|
25 1
|
|
26 2
|
|
27 1
|
|
28 2
|
|
29 2
|
|
30 6
|
|
31 2
|
|
32 2
|
|
|
|
Charges
|
|
|
|
1 -0.129000
|
|
2 0.123700
|
|
3 0.026600
|
|
4 -0.018200
|
|
5 -0.129000
|
|
6 0.123700
|
|
7 -0.173400
|
|
8 0.140300
|
|
9 -0.113400
|
|
10 0.128800
|
|
11 -0.173400
|
|
12 0.140300
|
|
13 0.051600
|
|
14 -0.069600
|
|
15 0.035400
|
|
16 0.035400
|
|
17 -0.129000
|
|
18 0.123700
|
|
19 0.026600
|
|
20 -0.018200
|
|
21 -0.129000
|
|
22 0.123700
|
|
23 -0.173400
|
|
24 0.140300
|
|
25 -0.113400
|
|
26 0.128800
|
|
27 -0.173400
|
|
28 0.140300
|
|
29 0.051600
|
|
30 -0.069600
|
|
31 0.035400
|
|
32 0.035400
|
|
|
|
Coords
|
|
|
|
1 13.465810 0.682530 -1.658940
|
|
2 14.397820 1.221530 -1.658940
|
|
3 12.235820 1.392530 -1.658940
|
|
4 12.235820 2.892530 -1.658940
|
|
5 11.005820 0.682530 -1.658940
|
|
6 10.073820 1.221530 -1.658940
|
|
7 11.005820 -0.737470 -1.658940
|
|
8 10.073820 -1.276460 -1.658940
|
|
9 12.235820 -1.447460 -1.658940
|
|
10 12.235820 -2.524470 -1.658940
|
|
11 13.465810 -0.737470 -1.658940
|
|
12 14.397820 -1.276460 -1.658940
|
|
13 13.101820 3.297530 -1.301940
|
|
14 10.957820 3.441530 -2.220940
|
|
15 11.007810 4.183540 -2.319940
|
|
16 10.314820 2.618530 -2.514940
|
|
17 18.663521 0.855480 -1.372130
|
|
18 19.595510 1.394480 -1.372130
|
|
19 17.433510 1.565480 -1.372130
|
|
20 17.433510 3.065480 -1.372130
|
|
21 16.203510 0.855480 -1.372130
|
|
22 15.271510 1.394480 -1.372130
|
|
23 16.203510 -0.564520 -1.372130
|
|
24 15.271510 -1.103520 -1.372130
|
|
25 17.433510 -1.274520 -1.372130
|
|
26 17.433510 -2.351520 -1.372130
|
|
27 18.663521 -0.564520 -1.372130
|
|
28 19.595510 -1.103520 -1.372130
|
|
29 18.299509 3.470480 -1.015130
|
|
30 16.155510 3.614480 -1.934130
|
|
31 16.205509 4.356480 -2.033130
|
|
32 15.512510 2.791480 -2.228130
|
|
|
|
Bonds
|
|
|
|
1 1 1 2
|
|
2 2 1 3
|
|
3 2 1 11
|
|
4 7 3 4
|
|
5 2 3 5
|
|
6 8 13 4
|
|
7 9 4 14
|
|
8 9 4 30
|
|
9 1 5 6
|
|
10 2 5 7
|
|
11 1 7 8
|
|
12 2 7 9
|
|
13 1 9 10
|
|
14 2 9 11
|
|
15 1 11 12
|
|
16 10 15 14
|
|
17 10 16 14
|
|
18 1 17 18
|
|
19 2 17 19
|
|
20 2 17 27
|
|
21 7 19 20
|
|
22 2 19 21
|
|
23 8 29 20
|
|
24 9 20 30
|
|
25 1 21 22
|
|
26 2 21 23
|
|
27 1 23 24
|
|
28 2 23 25
|
|
29 1 25 26
|
|
30 2 25 27
|
|
31 1 27 28
|
|
32 10 31 30
|
|
33 10 32 30
|
|
|
|
Angles
|
|
|
|
1 1 3 1 2
|
|
2 1 11 1 2
|
|
3 2 3 1 11
|
|
4 9 1 3 4
|
|
5 2 1 3 5
|
|
6 9 5 3 4
|
|
7 10 3 4 13
|
|
8 11 3 4 14
|
|
9 11 3 4 30
|
|
10 12 13 4 14
|
|
11 12 13 4 30
|
|
12 13 14 4 30
|
|
13 1 3 5 6
|
|
14 2 3 5 7
|
|
15 1 7 5 6
|
|
16 1 5 7 8
|
|
17 2 5 7 9
|
|
18 1 9 7 8
|
|
19 1 7 9 10
|
|
20 2 7 9 11
|
|
21 1 11 9 10
|
|
22 2 1 11 9
|
|
23 1 1 11 12
|
|
24 1 9 11 12
|
|
25 14 15 14 4
|
|
26 14 16 14 4
|
|
27 15 15 14 16
|
|
28 1 19 17 18
|
|
29 1 27 17 18
|
|
30 2 19 17 27
|
|
31 9 17 19 20
|
|
32 2 17 19 21
|
|
33 9 21 19 20
|
|
34 10 19 20 29
|
|
35 11 19 20 30
|
|
36 12 29 20 30
|
|
37 1 19 21 22
|
|
38 2 19 21 23
|
|
39 1 23 21 22
|
|
40 1 21 23 24
|
|
41 2 21 23 25
|
|
42 1 25 23 24
|
|
43 1 23 25 26
|
|
44 2 23 25 27
|
|
45 1 27 25 26
|
|
46 2 17 27 25
|
|
47 1 17 27 28
|
|
48 1 25 27 28
|
|
49 16 4 30 20
|
|
50 14 31 30 4
|
|
51 14 32 30 4
|
|
52 14 31 30 20
|
|
53 14 32 30 20
|
|
54 15 31 30 32
|
|
|
|
Dihedrals
|
|
|
|
1 10 2 1 3 4
|
|
2 2 5 3 1 2
|
|
3 11 11 1 3 4
|
|
4 4 11 1 3 5
|
|
5 2 9 11 1 2
|
|
6 5 2 1 11 12
|
|
7 4 3 1 11 9
|
|
8 2 3 1 11 12
|
|
9 12 1 3 4 13
|
|
10 13 1 3 4 14
|
|
11 13 1 3 4 30
|
|
12 12 5 3 4 13
|
|
13 13 5 3 4 14
|
|
14 13 5 3 4 30
|
|
15 2 1 3 5 6
|
|
16 4 1 3 5 7
|
|
17 10 6 5 3 4
|
|
18 11 7 5 3 4
|
|
19 14 3 4 14 15
|
|
20 14 3 4 14 16
|
|
21 15 13 4 14 15
|
|
22 15 13 4 14 16
|
|
23 16 30 4 14 15
|
|
24 16 30 4 14 16
|
|
25 17 3 4 30 20
|
|
26 14 3 4 30 31
|
|
27 14 3 4 30 32
|
|
28 18 13 4 30 20
|
|
29 15 13 4 30 31
|
|
30 15 13 4 30 32
|
|
31 19 14 4 30 20
|
|
32 16 14 4 30 31
|
|
33 16 14 4 30 32
|
|
34 2 3 5 7 8
|
|
35 4 3 5 7 9
|
|
36 5 6 5 7 8
|
|
37 2 9 7 5 6
|
|
38 2 5 7 9 10
|
|
39 4 5 7 9 11
|
|
40 5 8 7 9 10
|
|
41 2 11 9 7 8
|
|
42 4 7 9 11 1
|
|
43 2 7 9 11 12
|
|
44 2 1 11 9 10
|
|
45 5 10 9 11 12
|
|
46 10 18 17 19 20
|
|
47 2 21 19 17 18
|
|
48 11 27 17 19 20
|
|
49 4 27 17 19 21
|
|
50 2 25 27 17 18
|
|
51 5 18 17 27 28
|
|
52 4 19 17 27 25
|
|
53 2 19 17 27 28
|
|
54 12 17 19 20 29
|
|
55 13 17 19 20 30
|
|
56 12 21 19 20 29
|
|
57 13 21 19 20 30
|
|
58 2 17 19 21 22
|
|
59 4 17 19 21 23
|
|
60 10 22 21 19 20
|
|
61 11 23 21 19 20
|
|
62 17 19 20 30 4
|
|
63 14 19 20 30 31
|
|
64 14 19 20 30 32
|
|
65 18 29 20 30 4
|
|
66 15 29 20 30 31
|
|
67 15 29 20 30 32
|
|
68 2 19 21 23 24
|
|
69 4 19 21 23 25
|
|
70 5 22 21 23 24
|
|
71 2 25 23 21 22
|
|
72 2 21 23 25 26
|
|
73 4 21 23 25 27
|
|
74 5 24 23 25 26
|
|
75 2 27 25 23 24
|
|
76 4 23 25 27 17
|
|
77 2 23 25 27 28
|
|
78 2 17 27 25 26
|
|
79 5 26 25 27 28
|
|
|
|
Impropers
|
|
|
|
1 1 3 1 11 2
|
|
2 5 1 3 5 4
|
|
3 1 3 5 7 6
|
|
4 1 5 7 9 8
|
|
5 1 7 9 11 10
|
|
6 1 1 11 9 12
|
|
7 6 15 14 16 4
|
|
8 1 19 17 27 18
|
|
9 5 17 19 21 20
|
|
10 7 19 20 29 30
|
|
11 1 19 21 23 22
|
|
12 1 21 23 25 24
|
|
13 1 23 25 27 26
|
|
14 1 17 27 25 28
|
|
15 1 3 4 13 14
|
|
16 1 3 4 13 30
|
|
17 1 3 4 14 30
|
|
18 1 13 4 14 30
|
|
19 1 31 30 20 4
|
|
20 1 32 30 20 4
|
|
21 1 31 30 32 4
|
|
22 1 31 30 32 20
|