Table 2.

Hydrogen bonds in peptide 3.

Donor	Acceptor	D–A [Å]	H–A [Å]	C=O···N angle [°]
molecule A
N1	O10[a]	3.276	2.49	140
N2	O9	2.973	2.12	160
N3	O8[a]	2.894	2.03	168
N4	O7	3.078	2.20	143
N5 (Pro)
N6	W1	2.815	1.95
N7	O4	2.881	2.03	139
N8	O3[b]	2.930	2.04	149
N9	O2	2.957	2.09	157
N10	O1[b]	2.932	2.05	151
molecule B
N11	O20′[b]	3.290	2.40	144
N12	O19	2.887	2.02	155
N13	O18[b]	2.813	1.96	174
N14	O17	3.054	2.17	147
N15 (Pro)
N16	O6[c,d]	2.990	2.11	123
N17	O14	2.933	2.08	133
N18	O13[a]	2.891	2.01	148
N19	O12	2.937	2.08	154
N20	O11[a]	2.865	1.98	166
solvent
W1	O15	2.746
W1	O17	2.882
W2[e]	O5	2.813
W2	O7	2.914

^[a]Symmetry of acceptor, 1+x, y, z.

^[b]Symmetry of acceptor, −1+x, y, z.

^[c]Symmetry of acceptor, x, 1+y, z.

^[d]Direct hydrogen bond between donor and acceptor▪▪ok?▪▪.

^[e]The N16 atom does not participate in a hydrogen bond with W2 (N16···W2=3.76 Å). Compare to N6···W1= 2.81 Å.