summaryrefslogtreecommitdiff
path: root/sim/src/tests/heteroatom_organics/test_C5H10AlH.mmp
blob: 5dbc45854ce242cbf2072cbcbba45a5913ef72d9 (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
43
44
45
46
47
48
49
50
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) (7.027119) (-0.043500, -0.156000, -0.011000) (1.000000)
egroup (View Data)
group (C5H10AlH)
info opengroup open = True
mol (C5H10AlH.pdb) def
atom 1 (13) (1164, 1413, -92) def
atom 2 (6) (605, 191, 1692) def
bond1 1
atom 3 (6) (666, 38, -1594) def
bond1 1
atom 4 (6) (-915, -731, 1805) def
bond1 2
atom 5 (6) (-25, -1500, -59) def
bond1 4
atom 6 (6) (-331, -1110, -1658) def
bond1 3 5
atom 7 (1) (2298, 2803, 281) def
bond1 1
atom 8 (1) (155, 1350, 2112) def
bond1 2
atom 9 (1) (1727, 460, 2075) def
bond1 2
atom 10 (1) (1446, -728, -1296) def
bond1 3
atom 11 (1) (591, 785, -2435) def
bond1 3
atom 12 (1) (-936, -1385, 2589) def
bond1 4
atom 13 (1) (-1400, 9, 1375) def
bond1 4
atom 14 (1) (716, -1923, 55) def
bond1 5
atom 15 (1) (-857, -2844, 201) def
bond1 5
atom 16 (1) (-432, -1589, -1923) def
bond1 6
atom 17 (1) (-1382, -537, -1643) def
bond1 6
egroup (C5H10AlH)
end1
group (Clipboard)
info opengroup open = False
egroup (Clipboard)
end molecular machine part C5H10AlH