Ligand structures were manually inspected and extracted from the crystal structure using PyMol v2.5.2. Meeko v0.3.2 was used to assign atom types, check protonation, merge non-polar hydrogens, and define rotatable bonds. Additionally, Meeko was used to handle the breaking of the macrocyclic structure and the generation of pseudoatoms, as described above. Additionally, the rotation of conjugated bonds was disabled (using the options "-r C=C-C=A -b 2 3").