forked from cmelab/flowerMD
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathP3HT.mol2
65 lines (65 loc) · 3.01 KB
/
P3HT.mol2
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
@<TRIPOS>MOLECULE
RES
27 27 1 0 1
SMALL
NO_CHARGES
@<TRIPOS>CRYSIN
13.8222 9.4717 9.3109 90.0000 90.0000 90.0000 1 1
@<TRIPOS>ATOM
1 C0 14.1713 10.6638 10.2575 C0 1 RES
2 C0 12.7816 10.5396 9.6397 C0 1 RES
3 C0 11.8555 9.6942 10.5225 C0 1 RES
4 C0 10.4652 9.5693 9.8894 C0 1 RES
5 C0 9.5345 8.7093 10.7585 C0 1 RES
6 C0 8.1488 8.5349 10.1180 C0 1 RES
7 C1 7.4178 9.8420 9.9706 C1 1 RES
8 C1 7.0527 10.6406 11.0504 C1 1 RES
9 S2 6.2624 11.9995 10.4564 S2 1 RES
10 C1 6.3741 11.5898 8.8302 C1 1 RES
11 C1 7.0354 10.3740 8.7296 C1 1 RES
12 H3 14.8183 11.2776 9.5959 H3 1 RES
13 H3 14.6325 9.6595 10.3735 H3 1 RES
14 H3 14.1093 11.1550 11.2515 H3 1 RES
15 H3 12.8767 10.0661 8.6379 H3 1 RES
16 H3 12.3520 11.5574 9.5139 H3 1 RES
17 H3 12.2944 8.6797 10.6472 H3 1 RES
18 H3 11.7630 10.1704 11.5235 H3 1 RES
19 H3 10.0306 10.5856 9.7667 H3 1 RES
20 H3 10.5621 9.0987 8.8861 H3 1 RES
21 H3 9.9875 7.7008 10.8798 H3 1 RES
22 H3 9.4290 9.1641 11.7676 H3 1 RES
23 H3 7.5352 7.8577 10.7499 H3 1 RES
24 H3 8.2742 8.0520 9.1238 H3 1 RES
25 H4 7.2362 9.8904 7.7826 H4 1 RES
26 H5 7.2416 10.4260 12.0935 H5 1 RES
27 H5 5.9961 12.1726 8.0013 H5 1 RES
@<TRIPOS>BOND
1 1 2 1
2 1 12 1
3 1 13 1
4 1 14 1
5 2 3 1
6 2 15 1
7 2 16 1
8 3 4 1
9 3 17 1
10 3 18 1
11 4 5 1
12 4 19 1
13 4 20 1
14 5 6 1
15 5 21 1
16 5 22 1
17 6 7 1
18 6 23 1
19 6 24 1
20 7 8 1
21 7 11 1
22 8 9 1
23 8 26 1
24 9 10 1
25 10 11 1
26 10 27 1
27 11 25 1
@<TRIPOS>SUBSTRUCTURE
1 RES 1 RESIDUE 0 **** ROOT 0