source: data/molecules/oxirane.pdb

Candidate_v1.6.1
Last change on this file was 936a02, checked in by Frederik Heber <heber@…>, 13 years ago

Creating data dir for bondtables, databases, and molecules.

  • Moved .db files from src/Element to data/databases.
  • Added bondtable.dat from VSpeShape (kudos Christian Neuen) to data/bondtables as an initial bond table from geometry optimization of bielemental systems.
  • Added some abitrary molecules to data/molecules.
  • Added src/documentation/data.dox to explain purpose of the folder.
  • Property mode set to 100644
File size: 735 bytes
Line 
1HEADER WRS Oxirane
2COMPND Oxirane
3ATOM 1 O ??? 1 1.233 0.000 0.000
4ATOM 2 C ??? 1 0.000 0.735 0.000
5ATOM 3 H ??? 1 -0.213 1.266 0.920
6ATOM 4 H ??? 1 -0.213 1.266 -0.920
7ATOM 5 C ??? 1 0.000 -0.735 0.000
8ATOM 6 H ??? 1 -0.213 -1.266 0.920
9ATOM 7 H ??? 1 -0.213 -1.266 -0.920
10CONECT 1 2 5
11CONECT 2 3 4 5
12CONECT 5 6 7
13END
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