IJH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.36Å	1.42Å	Aromatic
C2	C3	sing	1.40Å	1.46Å	Aromatic
C3	N4	doub	1.31Å	1.37Å	Aromatic
C1	C5	sing	1.41Å	1.43Å	Aromatic
N4	N6	sing	1.40Å	1.41Å	Aromatic
C5	N6	sing	1.37Å	1.39Å	Aromatic
N6	C7	sing	1.36Å	1.36Å	Aromatic
C7	C8	doub	1.35Å	1.39Å	Aromatic
C5	N9	doub	1.33Å	1.33Å	Aromatic
C8	N9	sing	1.33Å	1.35Å	Aromatic
C8	C10	sing	1.51Å	1.47Å
C7	C11	sing	1.51Å	1.52Å
C3	C12	sing	1.51Å	1.51Å
C12	C13	sing	1.53Å	1.56Å
C13	C14	sing	1.51Å	1.50Å
C14	N15	sing	1.35Å	1.37Å	Aromatic
N15	C16	sing	1.37Å	1.37Å	Aromatic
C16	C17	doub	1.36Å	1.35Å	Aromatic
C14	N18	doub	1.30Å	1.36Å	Aromatic
C17	N18	sing	1.35Å	1.37Å	Aromatic
N15	C19	sing	1.46Å	1.46Å
C17	C20	sing	1.48Å	1.51Å
C20	C21	doub	1.39Å	1.38Å	Aromatic
C21	C22	sing	1.38Å	1.38Å	Aromatic
C22	C23	doub	1.38Å	1.40Å	Aromatic
C23	C24	sing	1.38Å	1.36Å	Aromatic
C20	C25	sing	1.39Å	1.38Å	Aromatic
C24	C25	doub	1.38Å	1.40Å	Aromatic
C10	H29	sing	1.09Å	1.10Å
C10	H28	sing	1.09Å	1.10Å
C10	H30	sing	1.09Å	1.10Å
C11	H32	sing	1.09Å	1.10Å
C11	H31	sing	1.09Å	1.10Å
C11	H33	sing	1.09Å	1.10Å
C13	H36	sing	1.09Å	1.10Å
C13	H37	sing	1.09Å	1.10Å
C16	H38	sing	1.08Å	1.08Å
C19	H39	sing	1.09Å	1.10Å
C19	H40	sing	1.09Å	1.10Å
C19	H41	sing	1.09Å	1.10Å
C21	H42	sing	1.08Å	1.08Å
C22	H43	sing	1.08Å	1.08Å
C23	H44	sing	1.08Å	1.08Å
C24	H45	sing	1.08Å	1.08Å
C25	H46	sing	1.08Å	1.08Å
C1	H26	sing	1.08Å	1.08Å
C2	H27	sing	1.08Å	1.08Å
C12	H35	sing	1.09Å	1.10Å
C12	H34	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	122.7°	120.2°
C2	C1	C5	116.6°	119.1°
C2	C1	H26	121.7°	120.4°
C1	C2	H27	118.6°	119.9°
C2	C3	N4	118.7°	120.9°
C2	C3	C12	120.6°	119.6°
C3	C2	H27	118.7°	119.9°
C3	N4	N6	118.4°	120.6°
N4	C3	C12	120.7°	119.5°
C1	C5	N6	119.2°	119.2°
C1	C5	N9	131.0°	132.8°
C5	C1	H26	121.7°	120.5°
N4	N6	C5	124.4°	120.0°
N4	N6	C7	129.5°	133.0°
C5	N6	C7	105.9°	107.0°
N6	C5	N9	109.9°	108.1°
N6	C7	C8	108.4°	107.2°
N6	C7	C11	122.5°	126.4°
C7	C8	N9	107.3°	108.7°
C7	C8	C10	132.3°	125.7°
C8	C7	C11	129.1°	126.4°
C5	N9	C8	108.5°	109.0°
N9	C8	C10	120.5°	125.6°
C8	C10	H29	109.5°	109.4°
C8	C10	H28	109.5°	109.5°
C8	C10	H30	109.5°	109.4°
C7	C11	H32	109.5°	109.5°
C7	C11	H31	109.5°	109.5°
C7	C11	H33	109.5°	109.5°
C3	C12	C13	107.3°	109.5°
C3	C12	H35	110.0°	109.5°
C3	C12	H34	110.0°	109.4°
C12	C13	C14	108.9°	109.4°
C12	C13	H36	109.6°	109.5°
C12	C13	H37	109.6°	109.5°
C13	C12	H35	110.0°	109.5°
C13	C12	H34	110.0°	109.5°
C13	C14	N15	126.4°	125.5°
C13	C14	N18	124.7°	125.5°
C14	C13	H36	109.6°	109.5°
C14	C13	H37	109.6°	109.5°
C14	N15	C16	107.4°	107.4°
N15	C14	N18	108.8°	109.0°
C14	N15	C19	126.1°	126.3°
N15	C16	C17	107.7°	106.7°
C16	N15	C19	126.4°	126.3°
N15	C16	H38	126.2°	126.6°
C16	C17	N18	109.3°	107.7°
C16	C17	C20	126.1°	126.2°
C17	C16	H38	126.2°	126.6°
C14	N18	C17	106.6°	109.2°
N18	C17	C20	124.4°	126.1°
N15	C19	H39	109.5°	109.5°
N15	C19	H40	109.5°	109.5°
N15	C19	H41	109.5°	109.5°
C17	C20	C21	120.1°	120.1°
C17	C20	C25	120.7°	120.1°
C20	C21	C22	118.6°	119.9°
C21	C20	C25	119.2°	119.7°
C20	C21	H42	120.7°	120.1°
C21	C22	C23	122.0°	120.1°
C22	C21	H42	120.7°	120.0°
C21	C22	H43	119.0°	119.9°
C22	C23	C24	119.5°	120.3°
C23	C22	H43	119.0°	119.9°
C22	C23	H44	120.3°	119.9°
C23	C24	C25	118.4°	120.1°
C24	C23	H44	120.3°	119.8°
C23	C24	H45	120.8°	119.9°
C20	C25	C24	122.3°	119.9°
C20	C25	H46	118.8°	120.0°
C25	C24	H45	120.8°	120.0°
C24	C25	H46	118.8°	120.1°
H29	C10	H28	109.4°	109.5°
H29	C10	H30	109.4°	109.5°
H28	C10	H30	109.5°	109.5°
H32	C11	H31	109.5°	109.4°
H32	C11	H33	109.5°	109.5°
H31	C11	H33	109.4°	109.5°
H36	C13	H37	109.4°	109.5°
H39	C19	H40	109.5°	109.4°
H39	C19	H41	109.4°	109.4°
H40	C19	H41	109.5°	109.5°
H35	C12	H34	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H27	180.0°	179.9°
C1	C2	C3	N4	0.4°	0.1°
C2	C1	C5	H26	180.0°	179.7°
C2	C1	C5	N6	0.0°	0.0°
C2	C1	C5	N9	179.5°	180.0°
C1	C2	C3	C12	179.4°	180.0°
C2	C3	N4	C12	179.7°	179.9°
C3	C2	C1	C5	0.1°	0.1°
C2	C3	N4	N6	0.9°	0.1°
C2	C3	C12	C13	95.0°	180.0°
C3	C2	C1	H26	179.9°	179.8°
C2	C3	C12	H35	145.3°	60.0°
C2	C3	C12	H34	24.6°	60.0°
C3	N4	N6	C5	1.0°	0.1°
C3	N4	N6	C7	176.4°	179.9°
N4	C3	C12	C13	85.2°	0.1°
N4	C3	C2	H27	179.6°	180.0°
N4	C3	C12	H35	34.4°	119.9°
N4	C3	C12	H34	155.1°	120.1°
C1	C5	N6	N4	0.6°	0.1°
C1	C5	N6	N9	179.6°	179.9°
C1	C5	N6	C7	176.9°	180.0°
C1	C5	N9	C8	177.3°	180.0°
C5	C1	C2	H27	179.9°	180.0°
N4	N6	C5	C7	176.3°	180.0°
N4	N6	C7	C8	178.3°	180.0°
N4	N6	C5	N9	179.1°	180.0°
N4	N6	C7	C11	2.7°	0.1°
N6	N4	C3	C12	178.9°	180.0°
C5	N6	C7	C8	2.2°	0.0°
N6	C5	N9	C8	2.2°	0.0°
C5	N6	C7	C11	178.8°	180.0°
N6	C5	C1	H26	180.0°	179.7°
N6	C7	C8	C11	178.9°	180.0°
C7	N6	C5	N9	2.8°	0.0°
N6	C7	C8	N9	0.9°	0.0°
N6	C7	C8	C10	179.6°	179.9°
N6	C7	C11	H32	90.5°	90.0°
N6	C7	C11	H31	149.4°	150.0°
N6	C7	C11	H33	29.5°	30.0°
C7	C8	N9	C5	0.8°	0.0°
C7	C8	N9	C10	179.6°	179.9°
C7	C8	C10	H29	179.4°	90.0°
C7	C8	C10	H28	60.6°	150.0°
C7	C8	C10	H30	59.5°	30.0°
C8	C7	C11	H32	90.7°	90.0°
C8	C7	C11	H31	29.3°	30.0°
C8	C7	C11	H33	149.3°	150.0°
C5	N9	C8	C10	178.8°	180.0°
N9	C5	C1	H26	0.5°	0.3°
N9	C8	C7	C11	179.8°	180.0°
N9	C8	C10	H29	0.0°	90.1°
N9	C8	C10	H28	120.0°	29.9°
N9	C8	C10	H30	120.0°	149.9°
C10	C8	C7	C11	0.7°	0.0°
C8	C10	H29	H28	120.0°	120.0°
C8	C10	H29	H30	120.0°	120.0°
C8	C10	H28	H30	120.0°	120.0°
C7	C11	H32	H31	120.0°	120.0°
C7	C11	H32	H33	120.0°	120.0°
C7	C11	H31	H33	120.0°	120.0°
C3	C12	C13	H35	119.7°	120.0°
C3	C12	C13	H34	119.6°	120.0°
C3	C12	C13	C14	166.1°	180.0°
C3	C12	C13	H36	46.2°	60.0°
C3	C12	C13	H37	74.0°	60.0°
C12	C3	C2	H27	0.6°	0.1°
C3	C12	H35	H34	121.0°	120.0°
C12	C13	C14	H36	119.9°	120.0°
C12	C13	C14	H37	119.9°	120.0°
C12	C13	C14	N15	126.0°	90.0°
C12	C13	C14	N18	50.3°	89.8°
C12	C13	H36	H37	120.3°	120.0°
C13	C12	H35	H34	121.0°	120.0°
C13	C14	N15	N18	176.8°	179.8°
C13	C14	N15	C16	175.4°	179.9°
C13	C14	N18	C17	178.1°	179.8°
C13	C14	N15	C19	1.9°	0.1°
C14	C13	H36	H37	120.3°	120.0°
C14	C13	C12	H35	74.2°	60.0°
C14	C13	C12	H34	46.5°	60.0°
C14	N15	C16	C19	177.2°	179.8°
C14	N15	C16	C17	3.6°	0.0°
N15	C14	N18	C17	1.1°	0.4°
N15	C14	C13	H36	6.1°	29.9°
N15	C14	C13	H37	114.0°	150.0°
C14	N15	C16	H38	176.4°	179.8°
C14	N15	C19	H39	180.0°	90.0°
C14	N15	C19	H40	60.0°	150.0°
C14	N15	C19	H41	60.0°	30.0°
N15	C16	C17	H38	180.0°	179.8°
C16	N15	C14	N18	1.5°	0.2°
N15	C16	C17	N18	4.4°	0.2°
N15	C16	C17	C20	179.9°	179.8°
C16	N15	C19	H39	3.3°	89.7°
C16	N15	C19	H40	116.8°	30.2°
C16	N15	C19	H41	123.3°	150.3°
C16	C17	N18	C14	3.4°	0.4°
C16	C17	N18	C20	175.8°	180.0°
C17	C16	N15	C19	179.2°	179.8°
C16	C17	C20	C21	5.8°	180.0°
C16	C17	C20	C25	173.9°	0.3°
N18	C14	N15	C19	178.7°	180.0°
C14	N18	C17	C20	179.2°	179.6°
N18	C14	C13	H36	170.2°	150.2°
N18	C14	C13	H37	69.6°	30.2°
N18	C17	C20	C21	179.1°	0.0°
N18	C17	C20	C25	1.2°	179.7°
N18	C17	C16	H38	175.7°	180.0°
C19	N15	C16	H38	0.8°	0.0°
N15	C19	H39	H40	120.0°	120.0°
N15	C19	H39	H41	120.0°	120.0°
N15	C19	H40	H41	120.0°	120.1°
C17	C20	C21	C25	179.7°	179.7°
C17	C20	C21	C22	178.6°	180.0°
C17	C20	C25	C24	178.1°	179.8°
C20	C17	C16	H38	0.0°	0.0°
C17	C20	C21	H42	1.3°	0.0°
C17	C20	C25	H46	1.9°	0.0°
C20	C21	C22	H42	180.0°	180.0°
C20	C21	C22	C23	0.5°	0.0°
C21	C20	C25	C24	1.6°	0.5°
C20	C21	C22	H43	179.5°	180.0°
C21	C20	C25	H46	178.3°	179.7°
C21	C22	C23	H43	180.0°	180.0°
C21	C22	C23	C24	1.5°	0.1°
C22	C21	C20	C25	1.1°	0.3°
C21	C22	C23	H44	178.4°	180.0°
C22	C23	C24	H44	180.0°	180.0°
C22	C23	C24	C25	1.0°	0.3°
C23	C22	C21	H42	179.5°	180.0°
C22	C23	C24	H45	179.0°	180.0°
C23	C24	C25	C20	0.6°	0.5°
C23	C24	C25	H45	180.0°	179.7°
C24	C23	C22	H43	178.5°	180.0°
C23	C24	C25	H46	179.4°	179.6°
C20	C25	C24	H46	180.0°	179.8°
C25	C20	C21	H42	178.9°	179.8°
C20	C25	C24	H45	179.4°	179.7°
C25	C24	C23	H44	179.0°	179.7°
H29	C10	H28	H30	120.0°	120.1°
H32	C11	H31	H33	120.0°	120.0°
H36	C13	C12	H35	165.8°	60.0°
H36	C13	C12	H34	73.5°	180.0°
H37	C13	C12	H35	45.7°	180.0°
H37	C13	C12	H34	166.4°	60.0°
H39	C19	H40	H41	120.0°	119.9°
H42	C21	C22	H43	0.5°	0.0°
H43	C22	C23	H44	1.6°	0.0°
H44	C23	C24	H45	1.0°	0.0°
H45	C24	C25	H46	0.6°	0.1°
H26	C1	C2	H27	0.1°	0.3°

Release date:	2022-10-12
Definition date:	2022-01-26
Last modified:	2022-10-07
Release status:	REL
Processing site:	RCSB
Derived from:	5SF5