A1B98

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.47Å	1.48Å
C2	C3	sing	1.53Å	1.52Å
C3	C4	sing	1.53Å	1.52Å
C4	O5	sing	1.43Å	1.42Å
C4	C6	sing	1.51Å	1.52Å
C6	C7	doub	1.38Å	1.40Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.37Å	Aromatic
C9	F10	sing	1.35Å	1.35Å
C9	C11	sing	1.40Å	1.38Å	Aromatic
C11	N12	sing	1.37Å	1.42Å
N12	N13	doub	1.29Å	1.25Å
N13	C14	sing	1.37Å	1.44Å
C14	C15	doub	1.40Å	1.40Å	Aromatic
C15	F16	sing	1.35Å	1.36Å
C15	C17	sing	1.38Å	1.38Å	Aromatic
C17	C18	doub	1.38Å	1.39Å	Aromatic
C18	C19	sing	1.38Å	1.39Å	Aromatic
C19	C20	doub	1.38Å	1.38Å	Aromatic
C20	F21	sing	1.35Å	1.35Å
C11	C22	doub	1.40Å	1.40Å	Aromatic
C22	C6	sing	1.38Å	1.40Å	Aromatic
C20	C14	sing	1.40Å	1.39Å	Aromatic
N1	H1A	sing	1.01Å	1.00Å
N1	H1B	sing	1.01Å	1.00Å
C2	H2A	sing	1.09Å	1.10Å
C2	H2B	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C3	H3B	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
O5	H5	sing	0.97Å	0.95Å
C22	H22	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C2	C3	111.8°	109.5°
C2	N1	H1A	109.5°	111.0°
C2	N1	H1B	109.5°	111.0°
N1	C2	H2A	108.9°	109.4°
N1	C2	H2B	108.9°	109.4°
C2	C3	C4	113.0°	109.5°
C3	C2	H2A	108.9°	109.5°
C3	C2	H2B	108.9°	109.5°
C2	C3	H3A	108.6°	109.4°
C2	C3	H3B	108.6°	109.5°
C3	C4	O5	108.4°	109.5°
C3	C4	C6	113.8°	109.5°
C4	C3	H3A	108.6°	109.5°
C4	C3	H3B	108.6°	109.5°
C3	C4	H4	107.4°	109.5°
O5	C4	C6	111.0°	109.4°
O5	C4	H4	108.6°	109.5°
C4	O5	H5	109.5°	114.0°
C4	C6	C7	120.3°	119.9°
C4	C6	C22	120.5°	119.9°
C6	C4	H4	107.5°	109.5°
C6	C7	C8	121.2°	120.3°
C7	C6	C22	119.2°	120.2°
C6	C7	H7	119.4°	119.8°
C7	C8	C9	118.4°	120.1°
C8	C7	H7	119.4°	119.9°
C7	C8	H8	120.8°	119.9°
C8	C9	F10	119.2°	120.1°
C8	C9	C11	122.5°	119.8°
C9	C8	H8	120.8°	119.9°
F10	C9	C11	118.3°	120.1°
C9	C11	N12	119.2°	120.2°
C9	C11	C22	119.1°	119.7°
C11	N12	N13	115.5°	120.1°
N12	C11	C22	121.6°	120.1°
N12	N13	C14	118.6°	120.0°
N13	C14	C15	124.5°	120.2°
N13	C14	C20	119.8°	120.2°
C14	C15	F16	118.3°	120.2°
C14	C15	C17	123.2°	119.8°
C15	C14	C20	115.4°	119.6°
F16	C15	C17	118.5°	120.1°
C15	C17	C18	118.7°	120.2°
C15	C17	H17	120.7°	119.9°
C17	C18	C19	120.7°	120.4°
C18	C17	H17	120.7°	119.9°
C17	C18	H18	119.7°	119.7°
C18	C19	C20	118.6°	120.2°
C19	C18	H18	119.7°	119.8°
C18	C19	H19	120.7°	119.9°
C19	C20	F21	118.4°	120.1°
C19	C20	C14	123.5°	119.8°
C20	C19	H19	120.7°	119.9°
F21	C20	C14	118.1°	120.1°
C11	C22	C6	119.6°	119.8°
C11	C22	H22	120.2°	120.1°
C6	C22	H22	120.2°	120.0°
H1A	N1	H1B	109.5°	111.0°
H2A	C2	H2B	109.5°	109.5°
H3A	C3	H3B	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	C3	H2A	120.4°	120.0°
N1	C2	C3	H2B	120.3°	120.0°
N1	C2	C3	C4	64.9°	180.0°
C2	N1	H1A	H1B	120.0°	124.0°
N1	C2	H2A	H2B	118.9°	119.9°
N1	C2	C3	H3A	55.6°	60.0°
N1	C2	C3	H3B	174.6°	60.0°
C2	C3	C4	H3A	120.5°	120.0°
C2	C3	C4	H3B	120.5°	120.0°
C2	C3	C4	O5	63.8°	65.0°
C2	C3	C4	C6	172.2°	175.0°
C3	C2	N1	H1A	180.0°	56.0°
C3	C2	N1	H1B	60.0°	180.0°
C3	C2	H2A	H2B	119.0°	120.0°
C2	C3	H3A	H3B	118.4°	120.0°
C2	C3	C4	H4	53.4°	55.1°
C3	C4	O5	C6	125.6°	120.0°
C3	C4	O5	H4	116.4°	120.0°
C3	C4	C6	H4	118.7°	120.0°
C3	C4	C6	C7	155.9°	80.0°
C3	C4	C6	C22	26.2°	99.7°
C4	C3	C2	H2A	174.7°	60.0°
C4	C3	C2	H2B	55.4°	60.0°
C4	C3	H3A	H3B	118.4°	120.1°
C3	C4	O5	H5	180.0°	60.0°
O5	C4	C6	H4	118.7°	120.0°
O5	C4	C6	C7	81.5°	40.0°
O5	C4	C6	C22	96.4°	140.3°
O5	C4	C3	H3A	56.7°	55.0°
O5	C4	C3	H3B	175.7°	175.0°
C4	C6	C7	C22	177.9°	179.7°
C4	C6	C7	C8	177.8°	180.0°
C4	C6	C22	C11	177.7°	179.8°
C6	C4	C3	H3A	67.3°	65.0°
C6	C4	C3	H3B	51.7°	55.0°
C4	C6	C7	H7	2.2°	0.0°
C6	C4	O5	H5	54.4°	60.0°
C4	C6	C22	H22	2.3°	0.3°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	0.0°	0.0°
C7	C6	C22	C11	0.2°	0.5°
C7	C6	C4	H4	37.2°	160.0°
C6	C7	C8	H8	180.0°	180.0°
C7	C6	C22	H22	179.8°	180.0°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	F10	179.3°	180.0°
C7	C8	C9	C11	0.0°	0.0°
C8	C7	C6	C22	0.1°	0.3°
C8	C9	F10	C11	179.4°	180.0°
C8	C9	C11	N12	178.2°	180.0°
C8	C9	C11	C22	0.1°	0.2°
C9	C8	C7	H7	180.0°	180.0°
F10	C9	C11	N12	2.5°	0.0°
F10	C9	C11	C22	179.3°	179.8°
F10	C9	C8	H8	0.7°	0.0°
C9	C11	N12	C22	178.2°	179.8°
C9	C11	N12	N13	50.3°	180.0°
C9	C11	C22	C6	0.2°	0.4°
C11	C9	C8	H8	180.0°	180.0°
C9	C11	C22	H22	179.8°	180.0°
C11	N12	N13	C14	176.4°	180.0°
N12	C11	C22	C6	178.0°	179.7°
N12	C11	C22	H22	2.0°	0.2°
N12	N13	C14	C15	12.3°	180.0°
N13	N12	C11	C22	127.9°	0.2°
N12	N13	C14	C20	173.8°	0.3°
N13	C14	C15	C20	174.2°	179.7°
N13	C14	C15	F16	6.6°	0.3°
N13	C14	C15	C17	173.8°	179.7°
N13	C14	C20	C19	174.0°	179.7°
N13	C14	C20	F21	7.1°	0.3°
C14	C15	F16	C17	179.6°	180.0°
C14	C15	C17	C18	0.2°	0.1°
C15	C14	C20	C19	0.4°	0.0°
C15	C14	C20	F21	178.4°	179.9°
C14	C15	C17	H17	179.7°	180.0°
F16	C15	C17	C18	179.4°	180.0°
F16	C15	C14	C20	179.2°	180.0°
F16	C15	C17	H17	0.7°	0.0°
C15	C17	C18	H17	180.0°	179.9°
C15	C17	C18	C19	0.1°	0.1°
C17	C15	C14	C20	0.4°	0.0°
C15	C17	C18	H18	179.9°	179.9°
C17	C18	C19	H18	180.0°	180.0°
C17	C18	C19	C20	0.2°	0.0°
C17	C18	C19	H19	179.9°	180.0°
C18	C19	C20	H19	180.0°	180.0°
C18	C19	C20	F21	178.5°	180.0°
C18	C19	C20	C14	0.3°	0.0°
C19	C18	C17	H17	179.9°	180.0°
C19	C20	F21	C14	178.9°	180.0°
C20	C19	C18	H18	179.8°	180.0°
F21	C20	C19	H19	1.5°	0.1°
C11	C22	C6	H22	180.0°	179.5°
C22	C6	C4	H4	144.9°	20.2°
C22	C6	C7	H7	179.9°	179.7°
C14	C20	C19	H19	179.7°	180.0°
H1A	N1	C2	H2A	59.6°	176.0°
H1A	N1	C2	H2B	59.6°	64.0°
H1B	N1	C2	H2A	60.4°	60.0°
H1B	N1	C2	H2B	179.6°	60.0°
H2A	C2	C3	H3A	64.8°	180.0°
H2A	C2	C3	H3B	54.2°	60.0°
H2B	C2	C3	H3A	175.9°	60.0°
H2B	C2	C3	H3B	65.1°	179.9°
H3A	C3	C4	H4	173.9°	175.0°
H3B	C3	C4	H4	67.1°	65.0°
H4	C4	O5	H5	63.6°	180.0°
H7	C7	C8	H8	0.0°	0.0°
H17	C17	C18	H18	0.2°	0.0°
H18	C18	C19	H19	0.2°	0.0°

Release date:	2026-05-27
Definition date:	2025-04-21
Last modified:	2026-05-22
Release status:	REL
Processing site:	RCSB
Derived from:	9OA5