TABLE 2.

Ring tilts of PCB from x-ray crystallography and QM/MM calculations

Cph2 refers to the crystal structure of SynCph2(1–2). The planar geometries relate to a modified SynCph2(1–2) structure, where the chromophore was substituted by the PCB chromophore from the SynCph1 structure (PDB 2VEA).

	Tilt A-B	Tilt B-C	Tilt C-D
X-ray SynCph2 (PDB 4BWI)	19.2°	32.5°	59.8°
X-ray SynCph1 (PDB 2VEA)	9.8°	1.5°	26.3°
X-ray SynCph2 QM/MM optimized	17.8°	23.1°	40.9°
SynCph2-planar QM/MM optimized	19.5°	17.5°	41.6°