Table 1.

Interionic distances and bond angles relative to the membrane normal in the DFT QM/MM structural models of the OEC of PSII in the S₀, S₁(a), S₂, S₃ and S₄ states, including comparisons to the 1S5L X-ray diffraction model [20].

	S0		S1 (a)		S2		S3		S4		X-Ray
Bond Vector	Length [Å]	Angle	Length [Å]	Angle	Length [Å]	Angle	Length [Å]	Angle	Length [Å]	Angle	Length [Å]	Angle
Mn(1)-Mn(2)	2.65	59°	2.76	57°	2.78	58°	2.69	57°	2.69	54°	2.65	59°
Mn(1)-Mn(3)	2.92	76°	2.76	85°	2.77	81°	2.81	73°	2.82	74°	2.67	79°
Mn(2)-Mn(3)	2.96	78°	2.82	63°	2.86	65°	2.82	77°	2.58	72°	2.72	71°
Mn(2)-Mn(4)	3.79	54°	3.34	54°	3.29	59°	3.84	58°	3.55	61°	3.25	58°
Mn(3)-Mn(4)	3.04	21°	3.72	29°	3.55	35°	2.81	21°	2.81	27°	3.26	38°
Ca-Mn(2)	3.59	63°	3.31	53°	3.78	57°	3.63	63°	3.61	71°	3.40	59°
Ca-Mn(3)	3.51	50°	3.95	35°	4.00	36°	3.74	53°	3.58	57°	3.38	39°