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Figure 2
Example of the validation of automatically generated stereochemical restraints. (a) An automatically generated stereochemical restraint CIF was used by Coot to idealize the coordinates of a model of the FADH2 molecule. (b) A comparison with a CPK model of FAD easily shows the flaws in this library. It is an interesting demonstration of the limitations of `freshman chemistry' that it is impossible to build a CPK model of FADH2 because a serious clash created by the second H atom forces a significant distortion of the ring-system plane.

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
Volume 77| Part 12| December 2021| Pages 1497-1515
https://doi.org/10.1107/S2059798321011700
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