-
Notifications
You must be signed in to change notification settings - Fork 0
/
decanoic_acid.gro
35 lines (35 loc) · 1.51 KB
/
decanoic_acid.gro
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
Decanoic acid
32
1DECA C1 1 0.732 1.102 -0.001
1DECA C2 2 0.726 0.950 -0.002
1DECA C3 3 0.580 0.904 -0.000
1DECA C4 4 0.574 0.751 -0.001
1DECA C5 5 0.428 0.706 -0.000
1DECA C6 6 0.422 0.553 -0.001
1DECA C7 7 0.275 0.508 0.000
1DECA C8 8 0.270 0.355 -0.000
1DECA C9 9 0.124 0.309 0.001
1DECA C10 10 0.118 0.159 -0.000
1DECA O1 11 0.220 0.094 -0.001
1DECA H1 12 0.681 1.141 -0.089
1DECA H2 13 0.683 1.140 0.089
1DECA H3 14 0.836 1.135 -0.002
1DECA H4 15 0.776 0.911 0.087
1DECA H5 16 0.775 0.912 -0.091
1DECA H6 17 0.529 0.943 -0.089
1DECA H7 18 0.531 0.942 0.089
1DECA H8 19 0.624 0.712 0.087
1DECA H9 20 0.623 0.714 -0.091
1DECA H10 21 0.377 0.745 -0.088
1DECA H11 22 0.379 0.744 0.090
1DECA H12 23 0.472 0.514 0.087
1DECA H13 24 0.471 0.515 -0.090
1DECA H14 25 0.225 0.547 -0.088
1DECA H15 26 0.227 0.545 0.090
1DECA H16 27 0.320 0.316 0.088
1DECA H17 28 0.319 0.317 -0.090
1DECA H18 29 0.073 0.348 -0.088
1DECA H19 30 0.074 0.347 0.090
1DECA O2 31 -0.001 0.096 0.001
1DECA H20 32 -0.080 0.146 0.002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000