Table 6.

Deviations of dihedral angles and pucker (in °) of antiparallel G-DNA stem from the reference structure (MD – X-ray, the 50–100 ns period), K⁺ -net neutral simulations in SPC/E. The average X-ray values is the first item on each line. See Figure S3 (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	bsc0	bsc0χOL3	bsc0χOL4	x-ray	bsc0	bsc0χOL3	bsc0χOL4
β	210	−9	−23	−12	180	−10	−10	−10
δ	139	+1	+2	+4	134	+2	−1	+2
ε	177	+6	+3	+3	164	+16	+16	+15
ζ	281	−4	−6	−6	285	−4	−11	−13
χ	60	−2	+4	+5	259	±0	−5	+1
P	160	−8	−3	−1	148	−11	−5	−1

dihedral	inner tetrads
	syn nucleotides (G3, 11, 15, 23)				anti nucleotides (G2, 10, 14, 22)
	x-ray	bsc0	bsc0χOL3	bsc0χOL4	x-ray	bsc0	bsc0χOL3	bsc0χOL4
β	204	−22	−24	+2	175	−8	−9	−7
δ	143	−19	−4	+6	132	−6	−6	+1
ε	184	+5	+5	+4	185	+4	+5	+7
ζ	279	±0	−2	−1	246	+16	−11	±0
χ	61	−11	−6	−1	244	−2	−7	+1
P	165	−31	−9	+7	143	−7	−9	±0