A1A0B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	N18	sing	1.47Å	1.49Å
C17	C15	sing	1.51Å	1.52Å
N18	C19	sing	1.47Å	1.48Å
C07	C04	sing	1.51Å	1.50Å
C16	C15	doub	1.38Å	1.39Å	Aromatic
C16	C11	sing	1.39Å	1.40Å	Aromatic
C15	C14	sing	1.38Å	1.40Å	Aromatic
C04	C05	doub	1.39Å	1.37Å	Aromatic
C04	C03	sing	1.38Å	1.37Å	Aromatic
C05	C06	sing	1.39Å	1.38Å	Aromatic
C03	C02	doub	1.39Å	1.38Å	Aromatic
C06	C11	sing	1.48Å	1.48Å
C06	N01	doub	1.33Å	1.35Å	Aromatic
C11	C12	doub	1.39Å	1.36Å	Aromatic
C14	C13	doub	1.38Å	1.39Å	Aromatic
C02	N01	sing	1.32Å	1.35Å	Aromatic
C02	N02	sing	1.39Å	1.36Å
C12	C13	sing	1.39Å	1.38Å	Aromatic
C12	F12	sing	1.35Å	1.33Å
C13	F13	sing	1.35Å	1.35Å
C14	H1	sing	1.08Å	1.08Å
C16	H2	sing	1.08Å	1.08Å
C17	H3	sing	1.09Å	1.10Å
C17	H4	sing	1.09Å	1.10Å
C03	H5	sing	1.08Å	1.08Å
C05	H6	sing	1.08Å	1.08Å
C07	H7	sing	1.09Å	1.10Å
C07	H8	sing	1.09Å	1.10Å
C07	H9	sing	1.09Å	1.10Å
C19	H10	sing	1.09Å	1.10Å
C19	H11	sing	1.09Å	1.10Å
C19	H12	sing	1.09Å	1.10Å
N02	H13	sing	0.97Å	1.00Å
N02	H14	sing	0.97Å	1.00Å
N18	H15	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N18	C17	C15	115.8°	109.5°
C17	N18	C19	113.4°	111.0°
N18	C17	H3	107.9°	109.5°
N18	C17	H4	107.9°	109.4°
C17	N18	H15	108.5°	110.9°
C17	C15	C16	118.1°	119.9°
C17	C15	C14	122.9°	119.9°
C15	C17	H3	107.9°	109.5°
C15	C17	H4	107.9°	109.5°
N18	C19	H10	109.5°	109.5°
N18	C19	H11	109.5°	109.5°
N18	C19	H12	109.5°	109.5°
C19	N18	H15	108.5°	111.0°
C07	C04	C05	120.1°	120.7°
C07	C04	C03	120.5°	120.7°
C04	C07	H7	109.5°	109.5°
C04	C07	H8	109.5°	109.4°
C04	C07	H9	109.5°	109.5°
C15	C16	C11	119.8°	120.0°
C16	C15	C14	119.0°	120.2°
C15	C16	H2	120.1°	120.0°
C16	C11	C06	121.8°	120.1°
C16	C11	C12	120.5°	119.8°
C11	C16	H2	120.1°	120.1°
C15	C14	C13	120.6°	120.3°
C15	C14	H1	119.7°	119.8°
C05	C04	C03	119.3°	118.6°
C04	C05	C06	119.8°	119.2°
C04	C05	H6	120.1°	120.4°
C04	C03	C02	119.8°	119.3°
C04	C03	H5	120.1°	120.3°
C05	C06	C11	114.9°	119.7°
C05	C06	N01	120.6°	120.6°
C06	C05	H6	120.1°	120.4°
C03	C02	N01	120.6°	120.7°
C03	C02	N02	117.5°	119.7°
C02	C03	H5	120.1°	120.4°
C11	C06	N01	124.4°	119.7°
C06	C11	C12	117.7°	120.1°
C06	N01	C02	119.8°	121.5°
C11	C12	C13	121.0°	119.8°
C11	C12	F12	119.1°	120.2°
C14	C13	C12	119.2°	120.0°
C14	C13	F13	122.9°	120.0°
C13	C14	H1	119.7°	119.9°
N01	C02	N02	122.0°	119.6°
C02	N02	H13	109.5°	120.0°
C02	N02	H14	109.5°	120.0°
C13	C12	F12	119.9°	120.1°
C12	C13	F13	117.9°	120.0°
H3	C17	H4	109.5°	109.5°
H7	C07	H8	109.4°	109.4°
H7	C07	H9	109.4°	109.5°
H8	C07	H9	109.5°	109.5°
H10	C19	H11	109.5°	109.5°
H10	C19	H12	109.5°	109.4°
H11	C19	H12	109.5°	109.4°
H13	N02	H14	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N18	C17	C15	H3	120.9°	120.0°
N18	C17	C15	H4	120.9°	120.0°
C17	N18	C19	H15	120.6°	123.9°
N18	C17	C15	C16	146.5°	90.0°
N18	C17	C15	C14	33.1°	90.0°
N18	C17	H3	H4	117.1°	119.9°
C17	N18	C19	H10	180.0°	60.0°
C17	N18	C19	H11	60.0°	60.0°
C17	N18	C19	H12	60.0°	180.0°
C15	C17	N18	C19	85.7°	180.0°
C17	C15	C16	C14	179.6°	180.0°
C17	C15	C16	C11	179.6°	180.0°
C17	C15	C14	C13	179.5°	180.0°
C17	C15	C14	H1	0.4°	0.0°
C17	C15	C16	H2	0.4°	0.1°
C15	C17	H3	H4	117.1°	120.0°
C15	C17	N18	H15	34.8°	56.0°
C19	N18	C17	H3	35.2°	60.0°
C19	N18	C17	H4	153.4°	60.0°
N18	C19	H10	H11	120.0°	120.1°
N18	C19	H10	H12	120.0°	120.0°
N18	C19	H11	H12	120.0°	120.0°
C07	C04	C05	C03	179.9°	180.0°
C07	C04	C05	C06	179.2°	179.9°
C07	C04	C03	C02	179.9°	180.0°
C07	C04	C03	H5	0.1°	0.1°
C07	C04	C05	H6	0.8°	0.0°
C04	C07	H7	H8	120.0°	120.0°
C04	C07	H7	H9	120.0°	120.1°
C04	C07	H8	H9	120.0°	120.0°
C15	C16	C11	H2	180.0°	180.0°
C15	C16	C11	C06	177.4°	179.7°
C15	C16	C11	C12	0.5°	0.0°
C16	C15	C14	C13	0.1°	0.0°
C16	C15	C14	H1	179.9°	179.9°
C16	C15	C17	H3	92.6°	30.0°
C16	C15	C17	H4	25.6°	150.0°
C11	C16	C15	C14	0.0°	0.0°
C16	C11	C06	C05	60.2°	5.8°
C16	C11	C06	C12	176.9°	179.8°
C16	C11	C06	N01	122.8°	174.3°
C16	C11	C12	C13	1.0°	0.1°
C16	C11	C12	F12	179.1°	180.0°
C15	C14	C13	H1	180.0°	180.0°
C15	C14	C13	C12	0.5°	0.0°
C15	C14	C13	F13	179.5°	180.0°
C14	C15	C16	H2	180.0°	180.0°
C14	C15	C17	H3	87.8°	150.0°
C14	C15	C17	H4	154.0°	29.9°
C04	C05	C06	H6	180.0°	179.9°
C05	C04	C03	C02	0.1°	0.0°
C04	C05	C06	C11	179.1°	180.0°
C04	C05	C06	N01	1.9°	0.0°
C05	C04	C03	H5	179.8°	180.0°
C05	C04	C07	H7	90.0°	90.0°
C05	C04	C07	H8	150.0°	150.0°
C05	C04	C07	H9	30.0°	30.0°
C03	C04	C05	C06	0.9°	0.0°
C04	C03	C02	H5	180.0°	180.0°
C04	C03	C02	N01	0.4°	0.0°
C04	C03	C02	N02	179.3°	179.7°
C03	C04	C05	H6	179.1°	179.9°
C03	C04	C07	H7	90.0°	89.9°
C03	C04	C07	H8	30.0°	30.0°
C03	C04	C07	H9	150.0°	150.0°
C05	C06	C11	N01	177.1°	180.0°
C05	C06	C11	C12	116.8°	174.5°
C05	C06	N01	C02	2.1°	0.0°
C03	C02	N01	C06	1.4°	0.0°
C03	C02	N01	N02	179.7°	179.7°
C03	C02	N02	H13	179.7°	179.7°
C03	C02	N02	H14	60.3°	0.3°
C11	C06	N01	C02	179.0°	180.0°
C06	C11	C12	C13	178.0°	179.7°
C06	C11	C12	F12	2.1°	0.2°
C06	C11	C16	H2	2.7°	0.2°
C11	C06	C05	H6	0.9°	0.0°
N01	C06	C11	C12	60.3°	5.5°
C06	N01	C02	N02	178.3°	179.7°
N01	C06	C05	H6	178.1°	180.0°
C11	C12	C13	C14	1.0°	0.1°
C11	C12	C13	F12	180.0°	180.0°
C11	C12	C13	F13	179.0°	180.0°
C12	C11	C16	H2	179.5°	180.0°
C14	C13	C12	F13	180.0°	179.9°
C14	C13	C12	F12	179.0°	180.0°
N01	C02	C03	H5	179.6°	180.0°
N01	C02	N02	H13	0.0°	0.0°
N01	C02	N02	H14	120.0°	180.0°
N02	C02	C03	H5	0.7°	0.3°
C02	N02	H13	H14	120.0°	180.0°
C12	C13	C14	H1	179.5°	179.9°
F12	C12	C13	F13	0.9°	0.0°
F13	C13	C14	H1	0.5°	0.0°
H3	C17	N18	H15	155.8°	176.1°
H4	C17	N18	H15	86.1°	64.0°
H7	C07	H8	H9	120.0°	120.0°
H10	C19	H11	H12	120.0°	119.9°
H10	C19	N18	H15	59.4°	176.1°
H11	C19	N18	H15	179.4°	63.9°
H12	C19	N18	H15	60.6°	56.1°

Release date:	2025-04-30
Definition date:	2024-07-30
Last modified:	2025-04-25
Release status:	REL
Processing site:	RCSB
Derived from:	9CVY