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Figure 5
Fine-tuning of atom types. Chemical diagrams corresponding to portions of structures from the COD. (a) COD code 1502982. The distance between atoms C3 and C4 is 1.34 Å. (b) COD code 2223257. The distance between atoms C7 and C8 is 1.41 Å. In the early atom-type classification scheme both atom-type pairs belonged to the same bond class. After adding the third-neighbour information they belong to two different classes. The current atom types for these atoms are (i.e. the third neighbour information is added) C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} and C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>}. This figure was produced by Marvin Sketch (

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