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. 2020 Dec 28;21(1):396–413. doi: 10.1021/acs.cgd.0c01242

Table 2. Ranges of Bond Angles (deg) in the Imidazole Ring for Neutral and Protonated Forms of Alkaloid Moleculesa.

  neutral form of purine alkaloid moleculesb cationic form of purine alkaloid moleculesc
Ang1 100.2–105.25 106.39–108.5
Ang2 111.41–117.0 108.89–111.44
Ang3 102.18–107.26 107.02–108.63
a

Analysis based on data from Cambridge Structural Database using ConQuest64 (search conditions: 3D coordinates determined, structure with R ≤ 0.075, only single-crystal structures, only organic structures).

b

290 hits were found.

c

32 hits were found.