-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathAA.mn_core.gro
41 lines (41 loc) · 1.75 KB
/
AA.mn_core.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
36
37
38
39
40
41
GROningen MAchine for Chemical Simulation
38
1CR1 CHC 1 1.680 1.536 1.368
1CR1 C1C 2 1.589 1.660 1.378
1CR1 NC 3 1.631 1.801 1.418
1CR1 C4C 4 1.504 1.885 1.413
1CR1 C3C 5 1.385 1.797 1.371
1CR1 C2C 6 1.439 1.657 1.349
1CR1 H15 7 1.378 1.565 1.317
1CR1 H16 8 1.277 1.831 1.358
1CR1 C4B 9 1.832 1.542 1.395
1CR1 C3B 10 1.926 1.421 1.386
1CR1 C2B 11 2.067 1.469 1.419
1CR1 H9 12 2.161 1.405 1.421
1CR1 H10 13 1.895 1.314 1.360
1CR1 NB 14 1.914 1.664 1.433
1CR1 C1B 15 2.059 1.620 1.448
1CR1 CHB 16 2.180 1.708 1.485
1CR1 C4A 17 2.167 1.857 1.517
1CR1 C3A 18 2.286 1.946 1.555
1CR1 C2A 19 2.232 2.086 1.582
1CR1 H3 20 2.293 2.177 1.613
1CR1 H4 21 2.395 1.913 1.563
1CR1 NA 22 2.039 1.940 1.518
1CR1 C1A 23 2.080 2.081 1.559
1CR1 CHA 24 1.988 2.203 1.576
1CR1 C4D 25 1.837 2.197 1.549
1CR1 C3D 26 1.742 2.317 1.563
1CR1 C2D 27 1.601 2.270 1.526
1CR1 H21 28 1.507 2.333 1.526
1CR1 H22 29 1.771 2.423 1.595
1CR1 ND 30 1.755 2.077 1.505
1CR1 C1D 31 1.611 2.121 1.490
1CR1 CHD 32 1.491 2.035 1.447
1CR1 H97 33 1.634 1.436 1.338
1CR1 H98 34 2.283 1.659 1.489
1CR1 H99 35 2.034 2.302 1.609
1CR1 H96 36 1.388 2.084 1.440
2MN1 MN 37 1.839 1.904 1.474
3Cl- Cl- 38 1.923 2.101 1.131
3.71333 3.67617 2.92730