source: tests/Tesselations/NonConvex/putrescine/pre/putrescine.xyz@ 4464ef

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Last change on this file since 4464ef 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: 640 bytes
Line 
118
2NCI NSC 60545 NSC60545 1,4-butanediamine
3N 0.0000 0.0000 0.0000
4C -1.4400 0.1400 0.0400
5C -1.8200 1.5800 0.3400
6C -3.3200 1.7400 0.6400
7C -4.0200 2.6800 -0.3400
8N -5.3600 2.9800 0.1200
9H 0.3728 0.5922 -0.7144
10H 0.2371 -0.9511 -0.1980
11H -1.8305 -0.4915 0.8105
12H -1.8489 -0.1433 -0.9073
13H -1.5967 2.1641 -0.5283
14H -1.2621 1.9127 1.1903
15H -3.4106 2.1660 1.6173
16H -3.7850 0.7780 0.5832
17H -4.0792 2.2039 -1.2964
18H -3.4614 3.5894 -0.4167
19H -5.8857 2.1323 0.1908
20H -5.8057 3.5953 -0.5302
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