source: tests/Tesselations/NonConvex/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz@ a844d8

Candidate_v1.6.1
Last change on this file since a844d8 was 33ee99, checked in by Frederik Heber <heber@…>, 10 years ago

TESTS: Extended Tesselations tests to convex case.

  • moved all present tests to NonConvex folder, added same set but including amylose in Convex folder.
  • Property mode set to 100644
File size: 590 bytes
Line 
117
2NCI NSC 175888 No Name
3C 0.1684 0.0862 -0.6343
4C -0.7820 1.2230 -0.3596
5C 1.4571 0.3173 0.1119
6Br -0.6406 -1.6032 -0.0372
7O -1.9718 0.9798 0.2121
8O -0.4729 2.3533 -0.6540
9O 2.6131 0.4236 -0.5619
10O 1.4498 0.4070 1.3168
11C -2.8875 2.0751 0.4768
12C 3.8548 0.6463 0.1571
13H 0.3723 0.0334 -1.7037
14H -3.1420 2.5705 -0.4602
15H -3.7944 1.6866 0.9403
16H -2.4137 2.7904 1.1490
17H 3.7888 1.5800 0.7156
18H 4.0276 -0.1788 0.8479
19H 4.6801 0.7050 -0.5526
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