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Figure 8
Generating a dictionary for α-D-glucopyranose from a SMILES string. Bond and angle geometries have been colour-coded according to the top-right inset panel. Horizontal lines represent deviations from Engh & Huber (1991BB33). The three methods showing the closest agreement are shown in bold: ACEDRG, grade using Mogul, and eLBOW using Mogul. Red asterisks: PRODRG and eLBOW using the AM1 method did not obtain the lowest-energy conformation (4C1 for D-glucose) as starting coordinates, and PRODRG produced the incorrect absolute configuration, turning D-glucose into its C5-epimer L-idose. Mogul (Bruno et al., 2004BB17) is the current geometric target that the PDB are using as validation for hetero compounds.

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
Volume 73| Part 2| February 2017| Pages 171-186
https://doi.org/10.1107/S2059798316016910
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