A1A3F

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C07	C04	sing	1.51Å	1.50Å
C03	C04	doub	1.38Å	1.38Å	Aromatic
C03	C02	sing	1.39Å	1.39Å	Aromatic
N02	C02	sing	1.39Å	1.35Å
C04	C05	sing	1.39Å	1.39Å	Aromatic
C02	N01	doub	1.32Å	1.35Å	Aromatic
N01	C06	sing	1.33Å	1.35Å	Aromatic
C05	C06	doub	1.39Å	1.39Å	Aromatic
C06	C11	sing	1.48Å	1.49Å
C16	C11	doub	1.40Å	1.40Å	Aromatic
C16	C15	sing	1.38Å	1.40Å	Aromatic
N20	C19	sing	1.47Å	1.48Å
N20	C21	sing	1.47Å	1.48Å
C19	C15	sing	1.51Å	1.52Å
C11	C12	sing	1.39Å	1.39Å	Aromatic
C15	C14	doub	1.38Å	1.39Å	Aromatic
C12	C13	doub	1.39Å	1.41Å	Aromatic
C14	C13	sing	1.40Å	1.38Å	Aromatic
C13	C17	sing	1.43Å	1.29Å
C17	N18	trip	1.14Å	1.16Å
N02	H1	sing	0.97Å	1.00Å
N02	H2	sing	0.97Å	1.00Å
C03	H3	sing	1.08Å	1.08Å
C05	H4	sing	1.08Å	1.08Å
C07	H5	sing	1.09Å	1.10Å
C07	H6	sing	1.09Å	1.10Å
C07	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
C16	H10	sing	1.08Å	1.08Å
C19	H11	sing	1.09Å	1.10Å
C19	H12	sing	1.09Å	1.10Å
N20	H13	sing	1.01Å	1.00Å
C21	H15	sing	1.09Å	1.10Å
C21	H16	sing	1.09Å	1.10Å
C21	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C07	C04	C03	120.4°	120.7°
C07	C04	C05	119.9°	120.7°
C04	C07	H5	109.5°	109.4°
C04	C07	H6	109.5°	109.5°
C04	C07	H7	109.5°	109.4°
C04	C03	C02	118.8°	119.3°
C03	C04	C05	119.6°	118.7°
C04	C03	H3	120.6°	120.4°
C03	C02	N02	119.5°	119.6°
C03	C02	N01	120.6°	120.7°
C02	C03	H3	120.6°	120.4°
N02	C02	N01	119.9°	119.6°
C02	N02	H1	109.5°	120.0°
C02	N02	H2	109.4°	120.0°
C04	C05	C06	120.0°	119.2°
C04	C05	H4	120.0°	120.4°
C02	N01	C06	121.6°	121.5°
N01	C06	C05	119.3°	120.7°
N01	C06	C11	119.1°	119.7°
C05	C06	C11	121.6°	119.7°
C06	C05	H4	120.0°	120.4°
C06	C11	C16	120.0°	120.1°
C06	C11	C12	119.6°	120.1°
C11	C16	C15	119.6°	120.2°
C16	C11	C12	120.4°	119.9°
C11	C16	H10	120.2°	119.9°
C16	C15	C19	124.0°	119.8°
C16	C15	C14	119.4°	120.3°
C15	C16	H10	120.2°	119.9°
C19	N20	C21	113.7°	111.0°
N20	C19	C15	114.6°	109.5°
N20	C19	H11	108.2°	109.5°
N20	C19	H12	108.2°	109.5°
C19	N20	H13	108.4°	111.0°
C21	N20	H13	108.4°	111.0°
N20	C21	H15	109.5°	109.5°
N20	C21	H16	109.5°	109.5°
N20	C21	H17	109.4°	109.5°
C19	C15	C14	116.6°	119.9°
C15	C19	H11	108.2°	109.5°
C15	C19	H12	108.2°	109.4°
C11	C12	C13	119.7°	119.7°
C11	C12	H8	120.1°	120.1°
C15	C14	C13	121.5°	120.1°
C15	C14	H9	119.3°	119.9°
C12	C13	C14	119.3°	119.9°
C12	C13	C17	122.4°	120.1°
C13	C12	H8	120.1°	120.2°
C14	C13	C17	118.2°	120.0°
C13	C14	H9	119.3°	120.0°
C13	C17	N18	176.7°	179.9°
H1	N02	H2	109.5°	120.0°
H5	C07	H6	109.5°	109.5°
H5	C07	H7	109.5°	109.5°
H6	C07	H7	109.5°	109.5°
H11	C19	H12	109.5°	109.5°
H15	C21	H16	109.4°	109.5°
H15	C21	H17	109.5°	109.4°
H16	C21	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C07	C04	C03	C05	179.5°	180.0°
C07	C04	C03	C02	179.9°	180.0°
C07	C04	C05	C06	179.3°	180.0°
C07	C04	C03	H3	0.1°	0.0°
C07	C04	C05	H4	0.7°	0.0°
C04	C07	H5	H6	120.0°	120.0°
C04	C07	H5	H7	120.0°	119.9°
C04	C07	H6	H7	120.0°	119.9°
C04	C03	C02	H3	180.0°	180.0°
C04	C03	C02	N02	179.5°	180.0°
C04	C03	C02	N01	1.3°	0.0°
C03	C04	C05	C06	0.2°	0.0°
C03	C04	C05	H4	179.8°	180.0°
C03	C04	C07	H5	89.8°	90.0°
C03	C04	C07	H6	150.2°	150.0°
C03	C04	C07	H7	30.3°	30.0°
C03	C02	N02	N01	178.3°	180.0°
C02	C03	C04	C05	0.5°	0.0°
C03	C02	N01	C06	1.5°	0.0°
C03	C02	N02	H1	178.3°	180.0°
C03	C02	N02	H2	58.3°	0.0°
N02	C02	N01	C06	179.7°	180.0°
C02	N02	H1	H2	120.0°	179.9°
N02	C02	C03	H3	0.5°	0.0°
C04	C05	C06	N01	0.0°	0.0°
C04	C05	C06	H4	180.0°	179.9°
C04	C05	C06	C11	180.0°	180.0°
C05	C04	C03	H3	179.5°	180.0°
C05	C04	C07	H5	89.7°	90.0°
C05	C04	C07	H6	30.3°	30.0°
C05	C04	C07	H7	150.3°	150.0°
C02	N01	C06	C05	0.8°	0.0°
C02	N01	C06	C11	179.1°	180.0°
N01	C02	N02	H1	0.0°	0.0°
N01	C02	N02	H2	120.0°	180.0°
N01	C02	C03	H3	178.7°	180.0°
N01	C06	C05	C11	179.9°	180.0°
N01	C06	C11	C16	45.0°	4.8°
N01	C06	C11	C12	135.3°	175.0°
N01	C06	C05	H4	179.9°	180.0°
C05	C06	C11	C16	135.0°	175.2°
C05	C06	C11	C12	44.6°	5.0°
C06	C11	C16	C12	179.7°	179.8°
C06	C11	C16	C15	179.2°	179.8°
C06	C11	C12	C13	179.9°	180.0°
C11	C06	C05	H4	0.0°	0.0°
C06	C11	C12	H8	0.1°	0.1°
C06	C11	C16	H10	0.8°	0.0°
C11	C16	C15	H10	180.0°	179.8°
C11	C16	C15	C19	179.5°	179.8°
C11	C16	C15	C14	1.6°	0.4°
C16	C11	C12	C13	0.2°	0.2°
C16	C11	C12	H8	179.8°	179.8°
C16	C15	C19	N20	41.9°	89.8°
C16	C15	C19	C14	178.9°	179.8°
C15	C16	C11	C12	1.1°	0.4°
C16	C15	C14	C13	1.2°	0.2°
C16	C15	C14	H9	178.8°	179.8°
C16	C15	C19	H11	78.9°	30.2°
C16	C15	C19	H12	162.6°	150.2°
C19	N20	C21	H13	120.6°	124.0°
N20	C19	C15	H11	120.8°	120.0°
N20	C19	C15	H12	120.7°	120.0°
N20	C19	C15	C14	139.2°	90.0°
N20	C19	H11	H12	117.7°	120.0°
C19	N20	C21	H15	180.0°	60.1°
C19	N20	C21	H16	60.0°	60.0°
C19	N20	C21	H17	60.0°	180.0°
C21	N20	C19	C15	51.4°	180.0°
C21	N20	C19	H11	172.2°	60.0°
C21	N20	C19	H12	69.3°	60.0°
N20	C21	H15	H16	120.0°	120.1°
N20	C21	H15	H17	120.0°	119.9°
N20	C21	H16	H17	120.0°	120.0°
C19	C15	C14	C13	179.8°	180.0°
C19	C15	C14	H9	0.2°	0.0°
C19	C15	C16	H10	0.5°	0.1°
C15	C19	H11	H12	117.6°	120.0°
C15	C19	N20	H13	172.0°	56.0°
C11	C12	C13	H8	180.0°	180.0°
C11	C12	C13	C14	0.2°	0.0°
C11	C12	C13	C17	178.9°	180.0°
C12	C11	C16	H10	178.9°	179.7°
C15	C14	C13	C12	0.3°	0.0°
C15	C14	C13	H9	180.0°	179.9°
C15	C14	C13	C17	178.5°	180.0°
C14	C15	C16	H10	178.4°	179.7°
C14	C15	C19	H11	100.0°	150.0°
C14	C15	C19	H12	18.5°	30.0°
C12	C13	C14	C17	178.8°	180.0°
C12	C13	C17	N18	52.2°	6.4°
C12	C13	C14	H9	179.7°	179.9°
C14	C13	C17	N18	129.1°	173.6°
C14	C13	C12	H8	179.8°	180.0°
C17	C13	C12	H8	1.1°	0.0°
C17	C13	C14	H9	1.5°	0.1°
H5	C07	H6	H7	120.0°	120.1°
H11	C19	N20	H13	67.2°	176.1°
H12	C19	N20	H13	51.3°	63.9°
H13	N20	C21	H15	59.4°	176.0°
H13	N20	C21	H16	179.4°	64.0°
H13	N20	C21	H17	60.6°	56.1°
H15	C21	H16	H17	120.0°	119.9°

Release date:	2025-04-30
Definition date:	2024-08-23
Last modified:	2025-04-25
Release status:	REL
Processing site:	RCSB
Derived from:	9CW8