Table 4.

Deviations of dihedral angles and pucker (in °) of antiparallel G-DNA stem from the reference structure (MD – X-ray; the 50–100 ns period; median simulation values are used; see Methods), Na⁺ -net neutral simulations in TIP3P. The average X-ray values are given as the first item on each line. See Figure S1 (Supporting Information) for the values obtained for the individual nucleotides.

dihedral	outer tetrads
	syn nucleotides (G1, 9, 13, 21)					anti nucleotides (G4, 12, 16, 24)
	x-ray	ff99	bsc0	bsc0χOL3	bsc0χOL4	x-ray	ff99	bsc0	bsc0χOL3	bsc0χOL4
β	210	−24	−25	−10	−26	180	−6	−7	−9	−10
δ	139	+2	−6	+2	±0	134	+3	+3	−1	+1
ε	177	+8	+7	+4	+3	164	+17	+16	+17	+15
ζ	281	−4	−4	−6	−6	285	−12	−12	−11	−12
χ	60	−2	−3	+3	+4	259	−4	−4	−7	−2
P	160	−3	−16	−4	−5	148	+3	+3	−4	−2

dihedral	inner tetrads
	syn nucleotides (G3, 11, 15, 23)					anti nucleotides (G2, 10, 14, 22)
	x-ray	ff99	bsc0	bsc0χOL3	bsc0χOL4	x-ray	ff99	bsc0	bsc0χOL3	bsc0χOL4
β	204	−28	−30	−23	−20	175	−8	−8	−9	−7
δ	143	−44	−46	−24	−5	132	−24	−29	−19	−5
ε	184	+10	+10	+5	+5	185	±0	±0	+4	+4
ζ	279	±0	−1	−3	−3	246	+21	+24	+23	+7
χ	61	−18	−18	−6	−3	244	−10	−13	−11	−2
P	165	−61	−65	−34	−8	143	−28	−37	−24	−6