A1AA3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N01	C02	sing	1.39Å	1.45Å
C03	C02	doub	1.40Å	1.35Å	Aromatic
C03	C04	sing	1.38Å	1.37Å	Aromatic
C02	C20	sing	1.39Å	1.36Å	Aromatic
C04	N05	doub	1.32Å	1.34Å	Aromatic
C20	C06	doub	1.39Å	1.39Å	Aromatic
N05	C06	sing	1.33Å	1.35Å	Aromatic
C06	C07	sing	1.48Å	1.53Å
C07	C08	doub	1.39Å	1.38Å	Aromatic
C07	C19	sing	1.39Å	1.39Å	Aromatic
C08	C09	sing	1.38Å	1.38Å	Aromatic
C19	C11	doub	1.39Å	1.39Å	Aromatic
C09	C10	doub	1.38Å	1.38Å	Aromatic
C11	C10	sing	1.39Å	1.38Å	Aromatic
C11	C12	sing	1.48Å	1.52Å
C12	C13	doub	1.39Å	1.37Å	Aromatic
C12	N18	sing	1.33Å	1.37Å	Aromatic
C13	C14	sing	1.39Å	1.33Å	Aromatic
N18	C17	doub	1.32Å	1.37Å	Aromatic
C14	N15	sing	1.39Å	1.45Å
C14	C16	doub	1.40Å	1.33Å	Aromatic
C17	C16	sing	1.38Å	1.39Å	Aromatic
C10	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C17	H3	sing	1.08Å	1.08Å
C20	H4	sing	1.08Å	1.08Å
C03	H5	sing	1.08Å	1.08Å
C04	H6	sing	1.08Å	1.08Å
C08	H7	sing	1.08Å	1.08Å
C09	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
C19	H10	sing	1.08Å	1.08Å
N01	H11	sing	0.97Å	1.00Å
N01	H12	sing	0.97Å	1.00Å
N15	H13	sing	0.97Å	1.00Å
N15	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N01	C02	C03	120.0°	120.8°
N01	C02	C20	119.8°	120.8°
C02	N01	H11	109.5°	120.0°
C02	N01	H12	109.5°	120.0°
C02	C03	C04	120.2°	119.3°
C03	C02	C20	120.2°	118.4°
C02	C03	H5	119.9°	120.4°
C03	C04	N05	120.3°	121.0°
C04	C03	H5	119.9°	120.4°
C03	C04	H6	119.9°	119.5°
C02	C20	C06	118.7°	118.9°
C02	C20	H4	120.6°	120.5°
C04	N05	C06	120.3°	121.8°
N05	C04	H6	119.8°	119.5°
C20	C06	N05	120.3°	120.7°
C20	C06	C07	119.4°	119.7°
C06	C20	H4	120.7°	120.6°
N05	C06	C07	120.3°	119.7°
C06	C07	C08	118.5°	120.1°
C06	C07	C19	121.3°	120.0°
C08	C07	C19	120.2°	119.9°
C07	C08	C09	120.3°	120.1°
C07	C08	H7	119.8°	119.9°
C07	C19	C11	119.2°	119.7°
C07	C19	H10	120.4°	120.2°
C08	C09	C10	119.8°	120.2°
C09	C08	H7	119.9°	119.9°
C08	C09	H8	120.1°	119.9°
C19	C11	C10	120.3°	119.9°
C19	C11	C12	121.0°	120.0°
C11	C19	H10	120.4°	120.2°
C09	C10	C11	120.2°	120.1°
C09	C10	H1	119.9°	119.9°
C10	C09	H8	120.1°	119.9°
C10	C11	C12	118.7°	120.1°
C11	C10	H1	119.9°	119.9°
C11	C12	C13	119.9°	119.7°
C11	C12	N18	119.4°	119.6°
C13	C12	N18	120.7°	120.6°
C12	C13	C14	120.8°	119.0°
C12	C13	H2	119.6°	120.5°
C12	N18	C17	117.2°	121.8°
C13	C14	N15	119.8°	120.9°
C13	C14	C16	120.6°	118.4°
C14	C13	H2	119.6°	120.6°
N18	C17	C16	120.4°	121.0°
N18	C17	H3	119.8°	119.5°
N15	C14	C16	119.6°	120.8°
C14	N15	H13	109.5°	119.9°
C14	N15	H14	109.5°	120.0°
C14	C16	C17	120.3°	119.3°
C14	C16	H9	119.9°	120.4°
C16	C17	H3	119.8°	119.5°
C17	C16	H9	119.8°	120.4°
H11	N01	H12	109.4°	119.9°
H13	N15	H14	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N01	C02	C03	C20	179.8°	180.0°
N01	C02	C03	C04	179.9°	180.0°
N01	C02	C20	C06	179.7°	180.0°
N01	C02	C20	H4	0.3°	0.3°
N01	C02	C03	H5	0.1°	0.1°
C02	N01	H11	H12	120.0°	180.0°
C02	C03	C04	H5	180.0°	179.9°
C02	C03	C04	N05	0.1°	0.1°
C03	C02	C20	C06	0.1°	0.0°
C03	C02	C20	H4	179.9°	179.7°
C02	C03	C04	H6	180.0°	180.0°
C03	C02	N01	H11	180.0°	180.0°
C03	C02	N01	H12	60.0°	0.0°
C04	C03	C02	C20	0.0°	0.1°
C03	C04	N05	H6	180.0°	179.9°
C03	C04	N05	C06	0.3°	0.0°
C02	C20	C06	H4	180.0°	179.7°
C02	C20	C06	N05	0.4°	0.0°
C02	C20	C06	C07	179.6°	179.8°
C20	C02	C03	H5	180.0°	179.9°
C20	C02	N01	H11	0.1°	0.0°
C20	C02	N01	H12	119.8°	180.0°
C04	N05	C06	C20	0.5°	0.0°
C04	N05	C06	C07	179.6°	179.8°
N05	C04	C03	H5	180.0°	180.0°
C20	C06	N05	C07	179.2°	179.8°
C20	C06	C07	C08	37.7°	4.9°
C20	C06	C07	C19	142.7°	174.7°
N05	C06	C07	C08	141.5°	175.3°
N05	C06	C07	C19	38.2°	5.1°
N05	C06	C20	H4	179.6°	179.7°
C06	N05	C04	H6	179.7°	179.9°
C06	C07	C08	C19	179.6°	179.7°
C06	C07	C08	C09	179.8°	180.0°
C06	C07	C19	C11	179.6°	180.0°
C07	C06	C20	H4	0.4°	0.1°
C06	C07	C08	H7	0.2°	0.1°
C06	C07	C19	H10	0.4°	0.3°
C07	C08	C09	H7	180.0°	179.9°
C08	C07	C19	C11	0.0°	0.3°
C07	C08	C09	C10	0.3°	0.0°
C07	C08	C09	H8	179.7°	180.0°
C08	C07	C19	H10	180.0°	179.9°
C19	C07	C08	C09	0.2°	0.3°
C07	C19	C11	H10	180.0°	179.7°
C07	C19	C11	C10	0.1°	0.1°
C07	C19	C11	C12	179.9°	180.0°
C19	C07	C08	H7	179.8°	179.8°
C08	C09	C10	H8	180.0°	180.0°
C08	C09	C10	C11	0.2°	0.2°
C08	C09	C10	H1	179.8°	180.0°
C19	C11	C10	C09	0.0°	0.2°
C19	C11	C10	C12	180.0°	180.0°
C19	C11	C12	C13	54.6°	175.0°
C19	C11	C12	N18	125.9°	5.0°
C19	C11	C10	H1	180.0°	180.0°
C09	C10	C11	H1	180.0°	179.7°
C09	C10	C11	C12	180.0°	179.7°
C10	C09	C08	H7	179.7°	179.9°
C10	C11	C12	C13	125.3°	5.1°
C10	C11	C12	N18	54.1°	175.0°
C11	C10	C09	H8	179.8°	179.7°
C10	C11	C19	H10	179.9°	179.8°
C11	C12	C13	N18	179.4°	180.0°
C11	C12	C13	C14	179.9°	180.0°
C11	C12	N18	C17	179.8°	179.4°
C12	C11	C10	H1	0.0°	0.0°
C11	C12	C13	H2	0.1°	0.3°
C12	C11	C19	H10	0.1°	0.3°
C12	C13	C14	H2	180.0°	179.7°
C13	C12	N18	C17	0.3°	0.6°
C12	C13	C14	N15	179.7°	179.7°
C12	C13	C14	C16	0.3°	0.3°
N18	C12	C13	C14	0.5°	0.0°
C12	N18	C17	C16	0.1°	0.8°
N18	C12	C13	H2	179.5°	179.7°
C12	N18	C17	H3	179.9°	179.7°
C13	C14	N15	C16	179.9°	179.9°
C13	C14	C16	C17	0.0°	0.1°
C13	C14	C16	H9	179.9°	179.5°
C13	C14	N15	H13	180.0°	0.0°
C13	C14	N15	H14	60.0°	180.0°
N18	C17	C16	C14	0.1°	0.5°
N18	C17	C16	H3	180.0°	179.4°
N18	C17	C16	H9	179.9°	179.9°
N15	C14	C16	C17	180.0°	180.0°
N15	C14	C13	H2	0.3°	0.0°
N15	C14	C16	H9	0.0°	0.5°
C14	N15	H13	H14	120.0°	180.0°
C14	C16	C17	H9	180.0°	179.6°
C16	C14	C13	H2	179.7°	180.0°
C14	C16	C17	H3	179.9°	179.9°
C16	C14	N15	H13	0.1°	179.9°
C16	C14	N15	H14	119.9°	0.1°
H1	C10	C09	H8	0.2°	0.0°
H3	C17	C16	H9	0.0°	0.5°
H5	C03	C04	H6	0.0°	0.1°
H7	C08	C09	H8	0.3°	0.1°

Release date:	2024-08-14
Definition date:	2024-01-04
Last modified:	2024-08-09
Release status:	REL
Processing site:	RCSB
Derived from:	8VIC