Table 2.

Hydrogen bonds

Type	Donor	Acceptor	O⋯O and N⋯O, Å	H*⋯O and H*⋯N, Å	CO⋯N angle, degrees
Head to tail	N1	O15†	2.848	1.96	129
Head to tail	N2	O16G†	2.858	1.99
	N3‡‡
5 → 1	N4	O0	2.992	2.13	158
	N5	O1	3.172	2.28	161
	N6	O2	3.095	2.24	157
	N7	O3	2.845	1.98	164
	N8	O4	3.110	2.24	155
	N9	O5	2.944	2.32	153
	N10	(Hyp)
	O10D	O7‡	2.764
4 → 1	N11	O8	2.862	2.03	140
	N11E	O6§	2.914	2.07
	N11E	O10D‡	2.975	2.09
β-ribbon	N12	O9	3.094	2.21	121
	N13	(Hyp)
	O13	O11E¶	2.775
	N14	O11	2.951	2.090	133
	N15	(Pro)
	N16	O13	2.854	2.09
	O16G	O1S‖	2.716
	O3S	O11E	2.818
	O2S	O12	2.834
	O1S	O14	2.671

^*Hydrogen atoms were placed in idealized positions with N—H = 0.90 Å. 

^†At symmetry equivalent x, 1 + y, z. 

^‡At symmetry equivalent 1/2 + x, 1/2 − y, −z. 

^§At symmetry equivalent −1/2 + x, 1/2 − y, −z. 

^¶At symmetry equivalent −1 + x, y, z. 

^‖Atoms O1S, O2S and O3S are the O atoms in the OH groups of the three octanol molecules. 

^‡‡N(3)H and O(10) do not participate in hydrogen bonds.