Table 6. Selected bond lengths (Å) in the ligand VDA in the original PDB structure 2zl9 and after QM refinement.

Parameters	Original PDB	QM refined	PDB-REDO	Standard length†
C16—C17	1.57	1.35	1.34	1.323
C1—C2	1.62	1.53	1.52	1.535
C2—C3	1.68	1.53	1.52	1.535
C3—C4	1.64	1.53	1.53	1.535
C4—C5	1.56	1.48	1.51	1.535
C5—C10	1.60	1.49	1.51	1.535
C10—C1	1.58	1.53	1.52	1.535
S22—C20	1.68	1.80	1.78	1.819
S22—C23	1.52	1.77	1.76	1.819

^†Allen et al. (1987 ▶).