A1I6B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.48Å
C2	C3	doub	1.35Å	1.34Å	Aromatic
C2	O1	sing	1.34Å	1.37Å	Aromatic
C3	C4	sing	1.41Å	1.43Å	Aromatic
O1	C5	sing	1.35Å	1.38Å	Aromatic
C5	C4	doub	1.36Å	1.35Å	Aromatic
C5	C6	sing	1.48Å	1.46Å
C7	C6	doub	1.40Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C6	C18	sing	1.40Å	1.39Å	Aromatic
F1	C8	sing	1.35Å	1.36Å
C8	C9	doub	1.38Å	1.37Å	Aromatic
C18	C10	doub	1.39Å	1.38Å	Aromatic
C9	C10	sing	1.39Å	1.39Å	Aromatic
C10	N1	sing	1.40Å	1.41Å
C15	C14	sing	1.53Å	1.53Å
C16	C14	sing	1.53Å	1.52Å
C16	C17	sing	1.53Å	1.52Å
C13	C14	sing	1.53Å	1.52Å
C13	C12	sing	1.53Å	1.51Å
N1	C11	sing	1.38Å	1.30Å
N3	C17	sing	1.47Å	1.47Å
N3	C11	sing	1.38Å	1.40Å
N3	C12	sing	1.47Å	1.47Å
C11	N2	doub	1.30Å	1.35Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
N1	H7	sing	0.97Å	1.00Å
N2	H8	sing	0.97Å	1.00Å
C9	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C13	H12	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C15	H16	sing	1.09Å	1.10Å
C15	H17	sing	1.09Å	1.10Å
C16	H18	sing	1.09Å	1.10Å
C16	H19	sing	1.09Å	1.10Å
C17	H20	sing	1.09Å	1.10Å
C17	H21	sing	1.09Å	1.10Å
C18	H22	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	134.7°	125.6°
C1	C2	O1	115.8°	125.7°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.4°	109.5°
C3	C2	O1	109.5°	108.7°
C2	C3	C4	107.1°	107.0°
C2	C3	H4	126.5°	126.5°
C2	O1	C5	107.5°	109.4°
C3	C4	C5	106.9°	106.7°
C4	C3	H4	126.4°	126.5°
C3	C4	H5	126.5°	126.6°
O1	C5	C4	109.1°	108.1°
O1	C5	C6	117.8°	125.9°
C4	C5	C6	133.0°	125.9°
C5	C4	H5	126.6°	126.6°
C5	C6	C7	122.2°	120.1°
C5	C6	C18	118.6°	120.1°
C6	C7	C8	118.8°	120.0°
C7	C6	C18	119.2°	119.8°
C6	C7	H6	120.6°	120.0°
C7	C8	F1	118.8°	119.9°
C7	C8	C9	122.6°	120.2°
C8	C7	H6	120.6°	120.1°
C6	C18	C10	121.1°	119.8°
C6	C18	H22	119.5°	120.1°
F1	C8	C9	118.6°	119.9°
C8	C9	C10	118.6°	120.2°
C8	C9	H9	120.7°	119.9°
C18	C10	C9	119.7°	120.0°
C18	C10	N1	118.3°	120.0°
C10	C18	H22	119.5°	120.1°
C9	C10	N1	122.0°	119.9°
C10	C9	H9	120.7°	119.9°
C10	N1	C11	128.7°	120.0°
C10	N1	H7	115.7°	120.0°
C15	C14	C16	112.8°	109.5°
C15	C14	C13	112.0°	109.5°
C15	C14	H14	107.8°	109.5°
C14	C15	H15	109.5°	109.5°
C14	C15	H16	109.5°	109.5°
C14	C15	H17	109.5°	109.5°
C14	C16	C17	111.9°	109.3°
C16	C14	C13	108.2°	109.5°
C16	C14	H14	107.9°	109.4°
C14	C16	H18	108.9°	109.5°
C14	C16	H19	108.9°	109.5°
C16	C17	N3	110.5°	108.8°
C17	C16	H18	108.8°	109.5°
C17	C16	H19	108.9°	109.5°
C16	C17	H20	109.2°	109.3°
C16	C17	H21	109.2°	109.8°
C14	C13	C12	112.5°	109.3°
C14	C13	H12	108.7°	109.5°
C14	C13	H13	108.7°	109.6°
C13	C14	H14	107.9°	109.5°
C13	C12	N3	111.3°	108.8°
C13	C12	H10	109.0°	109.6°
C13	C12	H11	109.0°	109.7°
C12	C13	H12	108.7°	109.5°
C12	C13	H13	108.7°	109.5°
N1	C11	N3	120.6°	120.0°
N1	C11	N2	122.9°	120.0°
C11	N1	H7	115.7°	120.0°
C17	N3	C11	120.0°	120.6°
C17	N3	C12	112.8°	118.7°
N3	C17	H20	109.2°	109.6°
N3	C17	H21	109.2°	109.6°
C11	N3	C12	119.3°	120.6°
N3	C11	N2	116.4°	120.0°
N3	C12	H10	109.0°	109.6°
N3	C12	H11	109.0°	109.6°
C11	N2	H8	112.0°	120.0°
H1	C1	H2	109.4°	109.4°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H10	C12	H11	109.5°	109.6°
H12	C13	H13	109.5°	109.5°
H15	C15	H16	109.5°	109.4°
H15	C15	H17	109.4°	109.4°
H16	C15	H17	109.5°	109.5°
H18	C16	H19	109.5°	109.5°
H20	C17	H21	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	O1	179.2°	179.8°
C1	C2	C3	C4	179.6°	180.0°
C1	C2	O1	C5	179.9°	179.8°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	C3	H4	0.4°	0.0°
C2	C3	C4	H4	180.0°	180.0°
C3	C2	O1	C5	0.8°	0.4°
C2	C3	C4	C5	0.1°	0.1°
C3	C2	C1	H1	179.1°	90.0°
C3	C2	C1	H2	59.1°	150.1°
C3	C2	C1	H3	60.8°	30.0°
C2	C3	C4	H5	179.9°	180.0°
O1	C2	C3	C4	0.4°	0.2°
C2	O1	C5	C4	0.8°	0.4°
C2	O1	C5	C6	178.1°	179.9°
O1	C2	C1	H1	0.0°	90.2°
O1	C2	C1	H2	120.0°	29.7°
O1	C2	C1	H3	120.0°	149.7°
O1	C2	C3	H4	179.6°	179.8°
C3	C4	C5	O1	0.5°	0.3°
C3	C4	C5	H5	180.0°	179.9°
C3	C4	C5	C6	177.3°	180.0°
O1	C5	C4	C6	176.8°	179.7°
O1	C5	C6	C7	0.2°	179.4°
O1	C5	C6	C18	177.6°	0.3°
O1	C5	C4	H5	179.4°	179.8°
C4	C5	C6	C7	176.7°	0.3°
C4	C5	C6	C18	1.1°	179.9°
C5	C4	C3	H4	179.9°	180.0°
C5	C6	C7	C18	177.8°	179.7°
C5	C6	C7	C8	178.5°	180.0°
C5	C6	C18	C10	177.6°	179.8°
C6	C5	C4	H5	2.7°	0.1°
C5	C6	C7	H6	1.5°	0.1°
C5	C6	C18	H22	2.4°	0.1°
C6	C7	C8	H6	180.0°	179.9°
C6	C7	C8	F1	179.5°	180.0°
C6	C7	C8	C9	0.5°	0.0°
C7	C6	C18	C10	0.3°	0.6°
C7	C6	C18	H22	179.7°	179.7°
C8	C7	C6	C18	0.7°	0.3°
C7	C8	F1	C9	179.0°	180.0°
C7	C8	C9	C10	0.7°	0.0°
C7	C8	C9	H9	179.3°	180.0°
C6	C18	C10	H22	180.0°	179.7°
C6	C18	C10	C9	1.5°	0.5°
C6	C18	C10	N1	179.1°	179.7°
C18	C6	C7	H6	179.3°	179.7°
F1	C8	C9	C10	178.3°	180.0°
F1	C8	C7	H6	0.5°	0.1°
F1	C8	C9	H9	1.7°	0.1°
C8	C9	C10	C18	1.7°	0.3°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	N1	178.9°	180.0°
C9	C8	C7	H6	179.5°	180.0°
C18	C10	C9	N1	179.4°	179.8°
C18	C10	N1	C11	8.1°	148.1°
C18	C10	N1	H7	172.0°	31.9°
C18	C10	C9	H9	178.3°	179.8°
C9	C10	N1	C11	172.5°	31.6°
C9	C10	N1	H7	7.4°	148.3°
C9	C10	C18	H22	178.5°	179.8°
C10	N1	C11	H7	180.0°	180.0°
C10	N1	C11	N3	43.1°	169.6°
C10	N1	C11	N2	139.8°	10.3°
N1	C10	C9	H9	1.1°	0.0°
N1	C10	C18	H22	0.9°	0.0°
C15	C14	C16	C13	124.5°	120.0°
C15	C14	C16	H14	118.9°	120.0°
C15	C14	C16	C17	180.0°	178.6°
C15	C14	C13	H14	118.5°	120.0°
C15	C14	C13	C12	179.0°	178.6°
C15	C14	C13	H12	58.6°	58.7°
C15	C14	C13	H13	60.5°	61.4°
C14	C15	H15	H16	120.0°	120.0°
C14	C15	H15	H17	120.0°	120.0°
C14	C15	H16	H17	120.0°	120.1°
C15	C14	C16	H18	59.6°	58.6°
C15	C14	C16	H19	59.7°	61.4°
C14	C16	C17	H18	120.4°	120.0°
C14	C16	C17	H19	120.3°	120.0°
C16	C14	C13	H14	116.5°	120.0°
C16	C14	C13	C12	54.1°	61.4°
C14	C16	C17	N3	57.3°	54.7°
C16	C14	C13	H12	66.4°	178.7°
C16	C14	C13	H13	174.5°	58.6°
C16	C14	C15	H15	180.0°	60.1°
C16	C14	C15	H16	60.0°	59.9°
C16	C14	C15	H17	60.0°	180.0°
C14	C16	H18	H19	118.9°	120.1°
C14	C16	C17	H20	62.9°	174.3°
C14	C16	C17	H21	177.4°	65.3°
C17	C16	C14	C13	55.5°	61.4°
C16	C17	N3	H20	120.1°	119.5°
C16	C17	N3	H21	120.1°	120.1°
C16	C17	N3	C11	154.7°	126.2°
C16	C17	N3	C12	56.4°	53.7°
C17	C16	C14	H14	61.0°	58.6°
C17	C16	H18	H19	118.9°	120.1°
C16	C17	H20	H21	119.5°	120.5°
C14	C13	C12	H12	120.5°	119.9°
C14	C13	C12	H13	120.5°	120.0°
C14	C13	C12	N3	54.4°	54.7°
C14	C13	C12	H10	174.7°	65.1°
C14	C13	C12	H11	65.9°	174.5°
C14	C13	H12	H13	118.6°	120.1°
C13	C14	C15	H15	57.6°	60.0°
C13	C14	C15	H16	62.4°	179.9°
C13	C14	C15	H17	177.6°	60.0°
C13	C14	C16	H18	175.9°	178.6°
C13	C14	C16	H19	64.8°	58.6°
C13	C12	N3	C17	55.1°	53.7°
C13	C12	N3	C11	155.8°	126.1°
C13	C12	N3	H10	120.3°	119.8°
C13	C12	N3	H11	120.3°	119.9°
C13	C12	H10	H11	119.2°	120.4°
C12	C13	H12	H13	118.6°	120.1°
C12	C13	C14	H14	62.4°	58.6°
N1	C11	N3	C17	34.4°	7.7°
N1	C11	N3	N2	177.2°	179.9°
N1	C11	N3	C12	178.7°	172.5°
N1	C11	N2	H8	177.1°	174.1°
C17	N3	C11	C12	146.9°	179.8°
C17	N3	C11	N2	142.8°	172.2°
C17	N3	C12	H10	175.4°	66.2°
C17	N3	C12	H11	65.2°	173.6°
N3	C17	C16	H18	177.6°	174.7°
N3	C17	C16	H19	63.1°	65.3°
N3	C17	H20	H21	119.6°	120.4°
N3	C11	N1	H7	136.8°	10.4°
N3	C11	N2	H8	0.0°	6.0°
C11	N3	C12	H10	35.6°	114.0°
C11	N3	C12	H11	83.9°	6.2°
C11	N3	C17	H20	85.2°	6.7°
C11	N3	C17	H21	34.6°	113.8°
C12	N3	C11	N2	4.0°	7.6°
N3	C12	H10	H11	119.1°	120.3°
N3	C12	C13	H12	66.1°	174.6°
N3	C12	C13	H13	174.9°	65.3°
C12	N3	C17	H20	63.7°	173.1°
C12	N3	C17	H21	176.6°	66.4°
N2	C11	N1	H7	40.2°	169.6°
H1	C1	H2	H3	120.0°	120.0°
H4	C3	C4	H5	0.1°	0.1°
H10	C12	C13	H12	54.2°	54.8°
H10	C12	C13	H13	64.8°	174.9°
H11	C12	C13	H12	173.7°	65.6°
H11	C12	C13	H13	54.6°	54.5°
H12	C13	C14	H14	177.1°	61.3°
H13	C13	C14	H14	58.0°	178.6°
H14	C14	C15	H15	61.0°	180.0°
H14	C14	C15	H16	179.0°	60.1°
H14	C14	C15	H17	59.0°	60.0°
H14	C14	C16	H18	59.3°	61.3°
H14	C14	C16	H19	178.6°	178.6°
H15	C15	H16	H17	120.0°	119.9°
H18	C16	C17	H20	57.5°	65.8°
H18	C16	C17	H21	62.2°	54.7°
H19	C16	C17	H20	176.7°	54.3°
H19	C16	C17	H21	57.0°	174.7°

Release date:	2026-03-18
Definition date:	2025-03-18
Last modified:	2026-03-13
Release status:	REL
Processing site:	PDBE
Derived from:	9QDY