XHK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N13	C12	sing	1.47Å	1.45Å
C12	C11	sing	1.53Å	1.52Å
C11	C10	sing	1.51Å	1.52Å
C10	C14	doub	1.38Å	1.39Å	Aromatic
C10	C09	sing	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C09	C08	doub	1.38Å	1.38Å	Aromatic
C15	C07	doub	1.39Å	1.39Å	Aromatic
C08	C07	sing	1.39Å	1.39Å	Aromatic
C07	N06	sing	1.40Å	1.44Å
N06	C05	sing	1.38Å	1.45Å
N04	C05	sing	1.34Å	1.32Å
N04	C03	doub	1.30Å	1.32Å
C05	C16	doub	1.39Å	1.37Å
C03	N02	sing	1.35Å	1.32Å
C16	CL17	sing	1.74Å	1.78Å
C16	C18	sing	1.40Å	1.39Å
N02	C18	sing	1.35Å	1.32Å
N02	C01	sing	1.47Å	1.45Å
C18	O19	doub	1.22Å	1.19Å
C01	H1	sing	1.09Å	1.10Å
C01	H2	sing	1.09Å	1.10Å
C01	H3	sing	1.09Å	1.10Å
C03	H4	sing	1.08Å	1.08Å
C08	H6	sing	1.08Å	1.08Å
C09	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.08Å	1.08Å
C15	H13	sing	1.08Å	1.08Å
N06	H15	sing	0.97Å	1.00Å
N13	H16	sing	1.01Å	1.00Å
N13	H17	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N13	C12	C11	110.3°	109.4°
N13	C12	H10	109.3°	109.5°
N13	C12	H11	109.3°	109.5°
C12	N13	H16	109.5°	111.0°
C12	N13	H17	109.5°	111.0°
C12	C11	C10	111.5°	109.4°
C12	C11	H8	109.0°	109.5°
C12	C11	H9	109.0°	109.5°
C11	C12	H10	109.2°	109.4°
C11	C12	H11	109.3°	109.4°
C11	C10	C14	120.1°	119.9°
C11	C10	C09	119.2°	119.9°
C10	C11	H8	109.0°	109.4°
C10	C11	H9	109.0°	109.4°
C14	C10	C09	120.7°	120.2°
C10	C14	C15	119.5°	120.0°
C10	C14	H12	120.3°	120.0°
C10	C09	C08	119.9°	120.1°
C10	C09	H7	120.0°	120.0°
C14	C15	C07	119.7°	120.0°
C15	C14	H12	120.2°	120.0°
C14	C15	H13	120.2°	120.0°
C09	C08	C07	119.3°	119.9°
C09	C08	H6	120.3°	120.1°
C08	C09	H7	120.0°	120.0°
C15	C07	C08	120.9°	119.8°
C15	C07	N06	119.6°	120.1°
C07	C15	H13	120.2°	120.0°
C08	C07	N06	119.5°	120.1°
C07	C08	H6	120.4°	120.0°
C07	N06	C05	120.2°	120.0°
C07	N06	H15	119.9°	120.0°
N06	C05	N04	122.4°	120.2°
N06	C05	C16	117.9°	120.2°
C05	N06	H15	119.9°	120.0°
C05	N04	C03	121.4°	121.3°
N04	C05	C16	119.7°	119.5°
N04	C03	N02	120.5°	121.7°
N04	C03	H4	119.7°	119.1°
C05	C16	CL17	118.3°	120.8°
C05	C16	C18	117.8°	118.4°
C03	N02	C18	121.1°	120.3°
C03	N02	C01	118.7°	119.8°
N02	C03	H4	119.7°	119.2°
CL17	C16	C18	123.9°	120.8°
C16	C18	N02	119.5°	118.7°
C16	C18	O19	120.1°	120.6°
C18	N02	C01	120.3°	119.8°
N02	C18	O19	120.4°	120.7°
N02	C01	H1	109.5°	109.5°
N02	C01	H2	109.5°	109.5°
N02	C01	H3	109.5°	109.4°
H1	C01	H2	109.5°	109.4°
H1	C01	H3	109.4°	109.5°
H2	C01	H3	109.5°	109.5°
H8	C11	H9	109.5°	109.5°
H10	C12	H11	109.5°	109.5°
H16	N13	H17	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N13	C12	C11	H10	120.1°	120.0°
N13	C12	C11	H11	120.1°	120.0°
N13	C12	C11	C10	127.1°	180.0°
N13	C12	C11	H8	6.8°	60.1°
N13	C12	C11	H9	112.6°	60.0°
N13	C12	H10	H11	119.6°	120.1°
C12	N13	H16	H17	120.0°	123.9°
C12	C11	C10	H8	120.3°	120.0°
C12	C11	C10	H9	120.3°	120.0°
C12	C11	C10	C14	163.4°	90.0°
C12	C11	C10	C09	16.3°	89.8°
C12	C11	H8	H9	119.1°	120.1°
C11	C12	H10	H11	119.7°	120.0°
C11	C12	N13	H16	180.0°	56.0°
C11	C12	N13	H17	60.0°	180.0°
C11	C10	C14	C09	179.7°	179.8°
C11	C10	C14	C15	180.0°	180.0°
C11	C10	C09	C08	179.8°	179.8°
C11	C10	C09	H7	0.2°	0.1°
C10	C11	H8	H9	119.1°	120.0°
C10	C11	C12	H10	112.8°	60.0°
C10	C11	C12	H11	7.0°	60.0°
C11	C10	C14	H12	0.0°	0.2°
C10	C14	C15	H12	180.0°	179.8°
C14	C10	C09	C08	0.1°	0.0°
C10	C14	C15	C07	0.2°	0.5°
C14	C10	C09	H7	179.9°	179.9°
C14	C10	C11	H8	43.1°	150.0°
C14	C10	C11	H9	76.3°	29.9°
C10	C14	C15	H13	179.8°	180.0°
C09	C10	C14	C15	0.2°	0.2°
C10	C09	C08	H7	180.0°	179.9°
C10	C09	C08	C07	0.1°	0.0°
C10	C09	C08	H6	179.9°	179.9°
C09	C10	C11	H8	136.6°	30.2°
C09	C10	C11	H9	104.0°	150.3°
C09	C10	C14	H12	179.8°	180.0°
C14	C15	C07	H13	180.0°	179.5°
C14	C15	C07	C08	0.1°	0.5°
C14	C15	C07	N06	179.9°	179.7°
C09	C08	C07	C15	0.1°	0.3°
C09	C08	C07	H6	180.0°	179.9°
C09	C08	C07	N06	179.9°	180.0°
C15	C07	C08	N06	180.0°	179.7°
C15	C07	N06	C05	65.7°	33.4°
C15	C07	C08	H6	179.9°	179.8°
C07	C15	C14	H12	179.8°	179.7°
C15	C07	N06	H15	114.3°	146.5°
C08	C07	N06	C05	114.3°	146.9°
C07	C08	C09	H7	179.9°	179.9°
C08	C07	C15	H13	179.9°	180.0°
C08	C07	N06	H15	65.7°	33.2°
C07	N06	C05	H15	180.0°	179.9°
C07	N06	C05	N04	6.0°	5.4°
C07	N06	C05	C16	174.3°	174.4°
N06	C07	C08	H6	0.1°	0.1°
N06	C07	C15	H13	0.1°	0.2°
N06	C05	N04	C16	179.7°	179.8°
N06	C05	N04	C03	179.8°	179.8°
N06	C05	C16	CL17	0.3°	0.2°
N06	C05	C16	C18	179.8°	180.0°
C05	N04	C03	N02	0.2°	0.0°
N04	C05	C16	CL17	180.0°	180.0°
N04	C05	C16	C18	0.1°	0.2°
C05	N04	C03	H4	179.8°	179.7°
N04	C05	N06	H15	174.0°	174.7°
C03	N04	C05	C16	0.1°	0.0°
N04	C03	N02	H4	180.0°	179.7°
N04	C03	N02	C18	0.2°	0.2°
N04	C03	N02	C01	179.9°	179.8°
C05	C16	CL17	C18	179.9°	179.8°
C05	C16	C18	N02	0.1°	0.5°
C05	C16	C18	O19	179.8°	180.0°
C16	C05	N06	H15	5.7°	5.5°
C03	N02	C18	C16	0.2°	0.5°
C03	N02	C18	C01	179.7°	180.0°
C03	N02	C18	O19	179.8°	180.0°
C03	N02	C01	H1	180.0°	0.0°
C03	N02	C01	H2	60.0°	120.0°
C03	N02	C01	H3	60.0°	120.0°
CL17	C16	C18	N02	180.0°	179.8°
CL17	C16	C18	O19	0.1°	0.2°
C16	C18	N02	O19	179.9°	179.5°
C16	C18	N02	C01	179.9°	179.5°
C18	N02	C01	H1	0.3°	180.0°
C18	N02	C01	H2	119.7°	60.0°
C18	N02	C01	H3	120.3°	60.0°
C18	N02	C03	H4	179.8°	180.0°
C01	N02	C18	O19	0.0°	0.0°
N02	C01	H1	H2	120.0°	120.0°
N02	C01	H1	H3	120.0°	120.0°
N02	C01	H2	H3	120.0°	120.0°
C01	N02	C03	H4	0.1°	0.0°
H1	C01	H2	H3	119.9°	120.0°
H6	C08	C09	H7	0.1°	0.0°
H8	C11	C12	H10	126.9°	179.9°
H8	C11	C12	H11	113.3°	60.0°
H9	C11	C12	H10	7.5°	60.0°
H9	C11	C12	H11	127.3°	179.9°
H10	C12	N13	H16	59.9°	63.9°
H10	C12	N13	H17	60.1°	60.0°
H11	C12	N13	H16	59.8°	176.0°
H11	C12	N13	H17	179.8°	60.0°
H12	C14	C15	H13	0.2°	0.2°

Release date:	2024-05-22
Definition date:	2022-11-17
Last modified:	2024-05-17
Release status:	REL
Processing site:	RCSB
Derived from:	8F6G