Importantly, this curated set also approximates the complexity profile of the overall set of macrocycles, implying it is representative of the complexity of challenges associated with macrocycles, both in terms of ring size and from an information theory perspective. During this process each deposited crystal structure was also checked for agreement with the deposited ligand chemical structure, ensuring that the stereochemistry and hybridization reported in the ligand dictionary agreed with the geometry of the deposited ligand (for example, removing cases where the deposited SMILES indicated a sp2-sp2 bonds, but the crystal structures contained nonplanar carbons).