Table 1.

Selection of geometrical data in CA26, molecules A and B

Parameter	In helical part			At band-flip sites
	Max	Min	Mean	Max	Min	Mean
Glycosidic angle, °a C(1)n+1–O(4)n–C(4)n	120.7	114.6	118.3
Virtual distance, Åb O(4)n⋯O(4)n−1	4.56	4.11	4.39	4.79	4.48	4.65
Virtual angles, °c O(4)n⋯O(4)n+1⋯O(4)n+2	136.7	117.9	126.4	149.8	138.7	143.6
Hydrogen bonds, Å O(3)n⋯O(2)n+1 (interglucose)	3.10	2.65	2.86
O(3)n⋯O(6)n+1 (at band-flips)				2.78	2.66	2.73
O(3)n⋯O(5)n+1				3.12	3.03	3.07
(−)gauche-O(6)n⋯O(2)n+6d	3.42	3.09	3.27
(−)gauche-O(6)n⋯O(3)n+6e (between turns)	3.27	2.65	2.85
(+)gauche-O(6)n⋯O(2)n+6f	2.97	2.66	2.75
(+)gauche-O(6)n⋯O(3)n+6g	3.28	3.09	3.23
Torsion angles, °h φ, O(5)n–C(1)n–O(4)n−1–C(4)n−1	115.3	91.1	103.6	90.2	86.4	88.1
Torsion angles, °h ψ, C(1)n–O(4)n−1–C(4)n−1–C(3)n−1	131.4	97.4	115.3	−51.7	−45.8	−48.4
Cremer–Pople glucose puckering amplitude Q, Å	0.58	0.52	0.54	0.58i	0.53i	0.54i
angle θ, °	9.8	1.0	4.6	14.7i	1.1i	8.3i

^aFor all glucoses because these angles are not different at band-flips. 

^bHelical parts: n from 3 to 13 and 16 to 26. 

^cHelical parts: n from 2 to 11 and 15 to 24. 

^d–gHelical parts as in b; averaged over different number of glucoses: d, 11; e, 10; f, 9; and g, 2. 

^hDefined as in footnote ††. 

ⁱFor glucoses G26–G1 and G13–G14.