TABLE 1.

Energy, separation distance, and rotation angle differences between 6HB, 4HB, and 2HB states for the 1MAG and 1JNO conformers

	ΔE [kT] 6HB–4HB	ΔE [kT] 4HB–2HB	Δd [Å] 6HB–4HB	Δd [Å] 4HB–2HB	Δϕ [deg] 6HB–4HB	Δϕ [deg] 4HB–2HB
1MAG	26.37	25.45	1.6	1.85	112	112.5
1JNO	33.72	20.92	1.45	1.3	131	107