source: tests/Tesselations/NonConvex/glucose/pre/glucose.xyz

Candidate_v1.6.1
Last change on this file 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: 825 bytes
Line 
124
2NCI NSC 406891 Sugar, grape
3C 0.5323 -0.5022 -0.1225
4C -0.6882 0.3464 0.2398
5C 1.8050 0.3228 0.0790
6O 0.5755 -1.6575 0.7174
7C -1.9609 -0.4786 0.0383
8O -0.5962 0.7541 1.6063
9C 3.0255 -0.5258 -0.2833
10O 1.7617 1.4781 -0.7609
11C -3.1630 0.3572 0.3952
12O -2.0529 -0.8863 -1.3282
13O 4.2142 0.2447 -0.0951
14O -4.0111 0.5807 -0.4350
15H 0.4621 -0.8131 -1.1648
16H -0.7212 1.2276 -0.4008
17H 1.8752 0.6338 1.1213
18H 0.6373 -1.3387 1.6282
19H -1.9279 -1.3598 0.6790
20H -0.5696 -0.0534 2.1377
21H 3.0584 -1.4070 0.3573
22H 2.9553 -0.8367 -1.3257
23H 1.7000 1.1593 -1.6717
24H -3.2661 0.7564 1.3934
25H -2.0795 -0.0788 -1.8596
26H 4.9576 -0.3256 -0.3339
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