summaryrefslogtreecommitdiff
path: root/sim/src/tests/heteroatom_organics/test_C4H8O.mmp
blob: 2da6feca049fd27f130c3df51e17481b1cd56b69 (plain)
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
mmpformat 050502 required; 050706 preferred
kelvin 300
group (View Data)
info opengroup open = True
csys (HomeView) (1.000000, 0.000000, 0.000000, 0.000000) (10.000000) (0.000000, 0.000000, 0.000000) (1.000000)
csys (LastView) (1.000000, 0.000000, 0.000000, 0.000000) (5.938570) (0.088500, 0.196500, -0.007000) (1.000000)
egroup (View Data)
group (C4H8O)
info opengroup open = True
mol (C4H8O.pdb) def
atom 1 (8) (331, 1033, -240) def
atom 2 (6) (804, 182, -640) def
bond1 1
atom 3 (6) (-902, 1046, 208) def
bond1 1
atom 4 (6) (-191, -1090, 24) def
bond1 3
atom 5 (6) (695, -944, 549) def
bond1 2 4
atom 6 (1) (1841, 1303, 264) def
bond1 2
atom 7 (1) (1280, 120, -1190) def
bond1 2
atom 8 (1) (-1491, 646, 1153) def
bond1 3
atom 9 (1) (-1509, 540, -508) def
bond1 3
atom 10 (1) (-1418, -1531, 1219) def
bond1 4
atom 11 (1) (-1216, -1569, -674) def
bond1 4
atom 12 (1) (1242, -1803, -95) def
bond1 5
atom 13 (1) (641, -1005, 1654) def
bond1 5
egroup (C4H8O)
end1
group (Clipboard)
info opengroup open = False
egroup (Clipboard)
end molecular machine part C4H8O