/
benzoic_acid.mol2
38 lines (37 loc) · 1.57 KB
/
benzoic_acid.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
@<TRIPOS>MOLECULE
benzoic_acid.pdb
15 15 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.7480 -1.1990 -0.1060 O.3 1 RES1 -0.4771
2 C 2.0860 0.0250 -0.0820 C.2 1 RES1 0.3368
3 O 2.7580 1.0910 -0.1100 O.2 1 RES1 -0.2451
4 C 0.6080 0.0730 -0.0240 C.ar 1 RES1 0.0588
5 C -0.0710 1.3060 0.0010 C.ar 1 RES1 -0.0478
6 C -1.4680 1.3430 0.0560 C.ar 1 RES1 -0.0610
7 C -2.2000 0.1540 0.0860 C.ar 1 RES1 -0.0617
8 C -1.5370 -1.0750 0.0620 C.ar 1 RES1 -0.0610
9 C -0.1400 -1.1180 0.0070 C.ar 1 RES1 -0.0478
10 H 3.7590 -1.2430 -0.1460 H 1 RES1 0.2954
11 H 0.4760 2.2400 -0.0220 H 1 RES1 0.0626
12 H -1.9830 2.2950 0.0750 H 1 RES1 0.0618
13 H -3.2810 0.1850 0.1290 H 1 RES1 0.0618
14 H -2.1060 -1.9950 0.0850 H 1 RES1 0.0618
15 H 0.3510 -2.0830 -0.0110 H 1 RES1 0.0626
@<TRIPOS>BOND
1 10 1 1
2 3 2 2
3 1 2 1
4 2 4 1
5 4 5 ar
6 4 9 ar
7 11 5 1
8 15 9 1
9 5 6 ar
10 9 8 ar
11 6 12 1
12 6 7 ar
13 8 14 1
14 8 7 ar
15 7 13 1