A1JIE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	C15	doub	1.38Å	1.38Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
N2	C3	sing	1.47Å	1.49Å
N2	C1	sing	1.47Å	1.48Å
C4	C3	sing	1.53Å	1.52Å
C4	C5	sing	1.53Å	1.53Å
C15	C14	sing	1.38Å	1.39Å	Aromatic
C17	C18	doub	1.38Å	1.38Å	Aromatic
C14	C5	sing	1.51Å	1.51Å
C14	C19	doub	1.38Å	1.39Å	Aromatic
C18	C19	sing	1.38Å	1.38Å	Aromatic
C5	O6	sing	1.43Å	1.45Å
O6	C7	sing	1.36Å	1.39Å
C7	C8	doub	1.39Å	1.39Å	Aromatic
C7	C13	sing	1.39Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.38Å	Aromatic
C13	C12	doub	1.38Å	1.38Å	Aromatic
C9	C10	doub	1.38Å	1.39Å	Aromatic
C12	C10	sing	1.38Å	1.38Å	Aromatic
C10	I11	sing	2.10Å	2.11Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C12	H4	sing	1.08Å	1.08Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
N2	H12	sing	1.01Å	1.00Å
C13	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	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

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C16	C17	120.2°	120.0°
C16	C15	C14	120.7°	120.0°
C16	C15	H15	119.7°	120.0°
C15	C16	H16	119.9°	120.0°
C16	C17	C18	119.8°	120.0°
C17	C16	H16	119.9°	120.0°
C16	C17	H17	120.1°	120.0°
C3	N2	C1	113.5°	111.0°
N2	C3	C4	111.5°	109.5°
N2	C3	H5	109.0°	109.5°
N2	C3	H6	108.9°	109.4°
C3	N2	H12	108.5°	111.0°
N2	C1	H1	109.5°	109.4°
N2	C1	H2	109.5°	109.5°
N2	C1	H3	109.5°	109.5°
C1	N2	H12	108.4°	111.0°
C3	C4	C5	112.5°	109.5°
C4	C3	H5	108.9°	109.5°
C4	C3	H6	109.0°	109.5°
C3	C4	H7	108.7°	109.5°
C3	C4	H8	108.7°	109.5°
C4	C5	C14	111.3°	109.5°
C4	C5	O6	108.6°	109.5°
C5	C4	H7	108.7°	109.5°
C5	C4	H8	108.7°	109.4°
C4	C5	H9	107.8°	109.4°
C15	C14	C5	120.6°	120.0°
C15	C14	C19	118.5°	120.0°
C14	C15	H15	119.7°	120.0°
C17	C18	C19	120.2°	120.0°
C18	C17	H17	120.1°	120.0°
C17	C18	H18	119.9°	120.0°
C5	C14	C19	120.8°	120.0°
C14	C5	O6	112.1°	109.5°
C14	C5	H9	108.0°	109.5°
C14	C19	C18	120.6°	120.0°
C14	C19	H19	119.7°	120.0°
C19	C18	H18	119.9°	120.0°
C18	C19	H19	119.7°	120.0°
C5	O6	C7	119.4°	117.0°
O6	C5	H9	108.9°	109.5°
O6	C7	C8	115.4°	120.1°
O6	C7	C13	124.5°	120.1°
C8	C7	C13	120.1°	119.9°
C7	C8	C9	120.0°	119.9°
C7	C8	H10	120.0°	120.0°
C7	C13	C12	120.0°	120.0°
C7	C13	H14	120.0°	119.9°
C8	C9	C10	119.5°	120.1°
C9	C8	H10	120.0°	120.0°
C8	C9	H11	120.3°	119.9°
C13	C12	C10	119.7°	120.0°
C13	C12	H4	120.2°	120.0°
C12	C13	H14	120.0°	120.0°
C9	C10	C12	120.7°	120.1°
C9	C10	I11	120.0°	120.0°
C10	C9	H11	120.2°	120.0°
C12	C10	I11	119.3°	119.9°
C10	C12	H4	120.1°	120.0°
H1	C1	H2	109.4°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H5	C3	H6	109.5°	109.5°
H7	C4	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C16	C17	H16	180.0°	179.9°
C16	C15	C14	H15	180.0°	180.0°
C15	C16	C17	C18	0.2°	0.1°
C16	C15	C14	C5	176.3°	180.0°
C16	C15	C14	C19	0.4°	0.3°
C15	C16	C17	H17	179.9°	179.9°
C17	C16	C15	C14	0.3°	0.0°
C16	C17	C18	H17	180.0°	180.0°
C16	C17	C18	C19	0.1°	0.2°
C17	C16	C15	H15	179.7°	180.0°
C16	C17	C18	H18	180.0°	180.0°
C3	N2	C1	H12	120.6°	124.0°
N2	C3	C4	H5	120.3°	120.0°
N2	C3	C4	H6	120.3°	119.9°
N2	C3	C4	C5	142.2°	180.0°
C3	N2	C1	H1	180.0°	180.0°
C3	N2	C1	H2	60.0°	60.0°
C3	N2	C1	H3	60.0°	60.0°
N2	C3	H5	H6	119.1°	119.9°
N2	C3	C4	H7	21.8°	60.0°
N2	C3	C4	H8	97.3°	60.0°
C1	N2	C3	C4	67.0°	180.0°
N2	C1	H1	H2	120.0°	120.0°
N2	C1	H1	H3	120.0°	120.0°
N2	C1	H2	H3	120.0°	120.0°
C1	N2	C3	H5	172.7°	60.0°
C1	N2	C3	H6	53.4°	60.0°
C3	C4	C5	H7	120.4°	120.0°
C3	C4	C5	H8	120.4°	120.0°
C3	C4	C5	C14	179.7°	175.0°
C3	C4	C5	O6	55.9°	65.0°
C4	C3	H5	H6	119.1°	120.0°
C3	C4	H7	H8	118.6°	120.0°
C3	C4	C5	H9	62.0°	55.0°
C4	C3	N2	H12	172.4°	56.0°
C4	C5	C14	C15	82.0°	85.3°
C4	C5	C14	O6	121.8°	120.0°
C4	C5	C14	H9	118.2°	120.0°
C4	C5	C14	C19	94.6°	95.0°
C4	C5	O6	H9	117.2°	120.0°
C4	C5	O6	C7	163.2°	94.0°
C5	C4	C3	H5	97.5°	60.0°
C5	C4	C3	H6	21.9°	60.0°
C5	C4	H7	H8	118.6°	120.0°
C15	C14	C5	C19	176.6°	179.7°
C15	C14	C19	C18	0.3°	0.6°
C15	C14	C5	O6	39.9°	34.7°
C15	C14	C5	H9	159.8°	154.7°
C14	C15	C16	H16	179.7°	179.9°
C15	C14	C19	H19	179.7°	179.7°
C17	C18	C19	C14	0.2°	0.5°
C17	C18	C19	H18	180.0°	179.8°
C18	C17	C16	H16	179.9°	180.0°
C17	C18	C19	H19	179.8°	179.8°
C5	C14	C19	C18	176.4°	179.7°
C14	C5	O6	H9	119.5°	120.0°
C14	C5	O6	C7	73.5°	146.0°
C14	C5	C4	H7	59.8°	55.0°
C14	C5	C4	H8	59.3°	65.0°
C5	C14	C15	H15	3.7°	0.0°
C5	C14	C19	H19	3.6°	0.1°
C14	C19	C18	H19	180.0°	179.7°
C19	C14	C5	O6	143.5°	145.0°
C19	C14	C5	H9	23.6°	25.0°
C19	C14	C15	H15	179.6°	179.7°
C14	C19	C18	H18	179.9°	179.7°
C19	C18	C17	H17	179.9°	179.8°
C5	O6	C7	C8	177.6°	2.7°
C5	O6	C7	C13	0.8°	177.6°
O6	C5	C4	H7	176.3°	175.0°
O6	C5	C4	H8	64.5°	55.0°
O6	C7	C8	C13	178.5°	179.7°
O6	C7	C8	C9	178.3°	180.0°
O6	C7	C13	C12	178.0°	180.0°
C7	O6	C5	H9	46.0°	26.0°
O6	C7	C8	H10	1.7°	0.3°
O6	C7	C13	H14	2.0°	0.2°
C7	C8	C9	H10	180.0°	179.7°
C8	C7	C13	C12	0.3°	0.3°
C7	C8	C9	C10	0.2°	0.0°
C7	C8	C9	H11	179.8°	180.0°
C8	C7	C13	H14	179.7°	180.0°
C13	C7	C8	C9	0.2°	0.3°
C7	C13	C12	H14	180.0°	179.8°
C7	C13	C12	C10	0.0°	0.0°
C7	C13	C12	H4	180.0°	180.0°
C13	C7	C8	H10	179.8°	180.0°
C8	C9	C10	H11	180.0°	180.0°
C8	C9	C10	C12	0.5°	0.2°
C8	C9	C10	I11	176.9°	179.9°
C13	C12	C10	C9	0.4°	0.3°
C13	C12	C10	H4	180.0°	180.0°
C13	C12	C10	I11	177.1°	180.0°
C9	C10	C12	I11	177.5°	179.7°
C9	C10	C12	H4	179.6°	179.7°
C10	C9	C8	H10	179.8°	179.7°
C12	C10	C9	H11	179.5°	179.7°
C10	C12	C13	H14	180.0°	179.8°
I11	C10	C12	H4	3.0°	0.0°
I11	C10	C9	H11	3.1°	0.0°
H1	C1	H2	H3	120.0°	120.0°
H1	C1	N2	H12	59.4°	56.0°
H2	C1	N2	H12	179.4°	176.0°
H3	C1	N2	H12	60.6°	64.0°
H4	C12	C13	H14	0.0°	0.3°
H5	C3	C4	H7	142.1°	60.0°
H5	C3	C4	H8	23.0°	180.0°
H5	C3	N2	H12	52.2°	176.1°
H6	C3	C4	H7	98.5°	180.0°
H6	C3	C4	H8	142.3°	59.9°
H6	C3	N2	H12	67.2°	63.9°
H7	C4	C5	H9	58.5°	65.0°
H8	C4	C5	H9	177.6°	175.0°
H10	C8	C9	H11	0.2°	0.3°
H15	C15	C16	H16	0.3°	0.1°
H16	C16	C17	H17	0.1°	0.0°
H17	C17	C18	H18	0.0°	0.0°
H18	C18	C19	H19	0.1°	0.0°

Release date:	2026-02-18
Definition date:	2025-06-26
Last modified:	2026-02-13
Release status:	REL
Processing site:	PDBE
Derived from:	9RQK