source: tests/Fragmentations/Fragmenting/cycloheptane/pre/cycloheptane.xyz

Candidate_v1.6.1
Last change on this file was 878044, checked in by Frederik Heber <heber@…>, 13 years ago

Added (simple) regression tests for joiner and analyzer for heptan.

  • Property mode set to 100644
File size: 733 bytes
Line 
121
2NCI NSC 5164 Cycloheptane (8CI9CI)
3C -1.5167 0.7428 0.1234
4C -1.5167 -0.7429 -0.1234
5C -0.2715 1.4100 -0.4687
6C -0.2715 -1.4100 0.4688
7C 0.9161 1.1880 0.4734
8C 0.9162 -1.1879 -0.4734
9C 1.7410 0.0000 0.0000
10H -2.4055 1.1795 -0.3320
11H -1.5420 0.9255 1.1977
12H -2.4055 -1.1797 0.3320
13H -1.5419 -0.9255 -1.1977
14H -0.0513 0.9711 -1.4419
15H -0.4508 2.4791 -0.5829
16H -0.0512 -0.9711 1.4419
17H -0.4507 -2.4791 0.5829
18H 1.5410 2.0810 0.4843
19H 0.5475 0.9940 1.4806
20H 1.5411 -2.0809 -0.4843
21H 0.5475 -0.9940 -1.4806
22H 2.3793 0.3271 -0.8208
23H 2.3793 -0.3270 0.8208
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