Molecule from aspirin.data

21   	atoms   	
21   	bonds   	
32   	angles   	
47   	dihedrals   	
24   	impropers   	

Coords 

1	1.2333	0.554	0.7792
2	-0.6952	-2.7148	-0.7502
3	0.7958	-2.1843	0.8685
4	1.7813	0.8105	-1.4821
5	-0.0857	0.6088	0.4403
6	-0.7927	-0.5515	0.1244
7	-0.7288	1.8464	0.4133
8	-2.1426	-0.4741	-0.2184
9	-2.0787	1.9238	0.0706
10	-2.7855	0.7636	-0.2453
11	-0.1409	-1.8536	0.1477
12	2.1094	0.6715	-0.3113
13	3.5305	0.5996	0.1635
14	-0.1851	2.7545	0.6593
15	-2.7247	-1.3605	-0.4564
16	-2.5797	2.8872	0.0506
17	-3.8374	0.8238	-0.509
18	3.729	1.4184	0.8593
19	4.2045	0.6969	-0.6924
20	3.7105	-0.3659	0.6426
21	-0.2555	-3.5916	-0.7337

Types 

1	1
2	2
3	3
4	3
5	4
6	4
7	4
8	4
9	4
10	4
11	4
12	4
13	5
14	6
15	6
16	6
17	6
18	7
19	7
20	7
21	8

Charges 

1	-0.3812
2	-0.6051
3	-0.565
4	-0.518
5	0.1801
6	-0.1476
7	-0.147
8	-0.057
9	-0.082
10	-0.154
11	0.6657
12	0.6651
13	-0.1471
14	0.154
15	0.159
16	0.141
17	0.143
18	0.0827
19	0.0827
20	0.0827
21	0.448

Bonds   	

1   	1   	1   	5   	
2   	2   	1   	12   	
3   	3   	2   	11   	
4   	4   	2   	21   	
5   	5   	3   	11   	
6   	5   	4   	12   	
7   	6   	5   	6   	
8   	6   	5   	7   	
9   	6   	6   	8   	
10   	7   	6   	11   	
11   	6   	7   	9   	
12   	8   	7   	14   	
13   	6   	8   	10   	
14   	8   	8   	15   	
15   	6   	9   	10   	
16   	8   	9   	16   	
17   	8   	10   	17   	
18   	9   	12   	13   	
19   	10   	13   	18   	
20   	10   	13   	19   	
21   	10   	13   	20   	

Angles   	

1   	3   	5   	1   	12   	
2   	1   	5   	6   	11   	
3   	4   	8   	10   	17   	
4   	1   	4   	12   	13   	
5   	6   	19   	13   	20   	
6   	4   	7   	9   	16   	
7   	6   	18   	13   	19   	
8   	1   	1   	12   	13   	
9   	1   	5   	7   	9   	
10   	1   	6   	8   	10   	
11   	4   	10   	8   	15   	
12   	6   	18   	13   	20   	
13   	1   	8   	10   	9   	
14   	1   	3   	11   	6   	
15   	4   	9   	10   	17   	
16   	1   	1   	5   	6   	
17   	1   	1   	5   	7   	
18   	1   	8   	6   	11   	
19   	4   	10   	9   	16   	
20   	2   	1   	12   	4   	
21   	1   	6   	5   	7   	
22   	4   	5   	7   	14   	
23   	1   	7   	9   	10   	
24   	5   	12   	13   	18   	
25   	4   	9   	7   	14   	
26   	2   	2   	11   	3   	
27   	4   	6   	8   	15   	
28   	5   	12   	13   	19   	
29   	3   	11   	2   	21   	
30   	5   	12   	13   	20   	
31   	1   	2   	11   	6   	
32   	1   	5   	6   	8   	

Dihedrals   	

1   	1   	5   	6   	8   	15   	
2   	3   	2   	11   	6   	8   	
3   	10   	5   	1   	12   	13   	
4   	1   	6   	5   	7   	9   	
5   	1   	5   	7   	9   	16   	
6   	1   	1   	5   	7   	14   	
7   	6   	4   	12   	1   	5   	
8   	1   	6   	8   	10   	9   	
9   	1   	7   	9   	10   	17   	
10   	1   	9   	10   	8   	15   	
11   	1   	6   	5   	7   	14   	
12   	3   	3   	11   	6   	5   	
13   	1   	1   	5   	6   	8   	
14   	2   	1   	12   	13   	18   	
15   	1   	5   	6   	8   	10   	
16   	7   	4   	12   	13   	18   	
16   	8   	4   	12   	13   	18   	
16   	9   	4   	12   	13   	18   	
17   	1   	10   	9   	7   	14   	
18   	2   	1   	12   	13   	19   	
19   	1   	8   	10   	9   	16   	
20   	1   	5   	7   	9   	10   	
21   	7   	4   	12   	13   	19   	
21   	8   	4   	12   	13   	19   	
21   	9   	4   	12   	13   	19   	
22   	1   	7   	5   	6   	8   	
23   	1   	14   	7   	9   	16   	
24   	1   	15   	8   	10   	17   	
25   	1   	16   	9   	10   	17   	
26   	1   	1   	5   	6   	11   	
27   	1   	7   	9   	10   	8   	
28   	1   	1   	5   	7   	9   	
29   	2   	1   	12   	13   	20   	
30   	3   	2   	11   	6   	5   	
31   	7   	4   	12   	13   	20   	
31   	8   	4   	12   	13   	20   	
31   	9   	4   	12   	13   	20   	
32   	1   	10   	8   	6   	11   	
33   	11   	6   	11   	2   	21   	
34   	3   	3   	11   	6   	8   	
35   	6   	7   	5   	1   	12   	
36   	1   	7   	5   	6   	11   	
37   	1   	11   	6   	8   	15   	
38   	1   	6   	8   	10   	17   	
39   	6   	6   	5   	1   	12   	
40   	4   	3   	11   	2   	21   	
40   	5   	3   	11   	2   	21   	

Impropers   	

1   	1   	9   	10   	16   	7   	
17   	2   	11   	2   	3   	6   	
19   	1   	8   	15   	6   	10   	
20   	1   	7   	14   	5   	9   	
21   	1   	7   	9   	14   	5   	
23   	1   	9   	7   	10   	16   	
24   	2   	11   	3   	6   	2   	
25   	2   	12   	4   	13   	1   	
27   	1   	6   	8   	11   	5   	
28   	1   	8   	10   	15   	6   	
29   	1   	9   	16   	7   	10   	
30   	2   	12   	13   	1   	4   	
33   	2   	11   	6   	2   	3   	
34   	1   	5   	7   	1   	6   	
38   	1   	5   	1   	6   	7   	
40   	1   	5   	6   	7   	1   	
49   	2   	12   	1   	4   	13   	
50   	1   	6   	5   	8   	11   	
51   	1   	10   	17   	8   	9   	
53   	1   	6   	11   	5   	8   	
55   	1   	8   	6   	10   	15   	
57   	1   	10   	8   	9   	17   	
61   	1   	10   	9   	17   	8   	
70   	1   	7   	5   	9   	14