A1IXK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	RU1	doub	1.73Å	1.99Å
S2	C4	sing	1.77Å	1.75Å
S2	C6	sing	1.77Å	1.74Å
N3	C4	sing	1.38Å	1.35Å
N3	C5	sing	1.38Å	1.40Å
N3	C7	sing	1.47Å	1.47Å
C5	C6	doub	1.40Å	1.39Å	Aromatic
C7	C8	sing	1.51Å	1.51Å
C5	C9	sing	1.41Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C11	C12	doub	1.39Å	1.38Å	Aromatic
C12	C6	sing	1.39Å	1.40Å	Aromatic
C8	C13	doub	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C14	C15	doub	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C16	C17	doub	1.38Å	1.39Å	Aromatic
C17	C8	sing	1.38Å	1.39Å	Aromatic
C7	H7B	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
RU1	C4	S2	122.4°	127.1°
RU1	C4	N3	127.6°	127.1°
C4	S2	C6	91.6°	94.9°
S2	C4	N3	109.9°	105.8°
S2	C6	C5	110.8°	106.6°
S2	C6	C12	128.5°	131.9°
C4	N3	C5	115.7°	117.8°
C4	N3	C7	120.5°	121.1°
C5	N3	C7	123.8°	121.1°
N3	C5	C6	112.0°	114.9°
N3	C5	C9	128.9°	127.5°
N3	C7	C8	113.9°	109.5°
N3	C7	H7B	108.4°	109.4°
N3	C7	H7A	108.4°	109.5°
C6	C5	C9	119.0°	117.5°
C5	C6	C12	120.6°	121.4°
C7	C8	C13	120.6°	120.0°
C7	C8	C17	121.3°	120.0°
C8	C7	H7B	108.4°	109.5°
C8	C7	H7A	108.4°	109.5°
C5	C9	C10	120.5°	120.8°
C5	C9	H9	119.8°	119.6°
C9	C10	C11	120.3°	120.8°
C9	C10	H10	119.9°	119.6°
C10	C9	H9	119.7°	119.6°
C10	C11	C12	120.2°	119.4°
C11	C10	H10	119.9°	119.6°
C10	C11	H11	119.9°	120.3°
C11	C12	C6	119.4°	120.0°
C12	C11	H11	119.9°	120.3°
C11	C12	H12	120.3°	120.0°
C6	C12	H12	120.3°	120.0°
C8	C13	C14	121.2°	120.0°
C13	C8	C17	118.2°	120.0°
C8	C13	H13	119.4°	120.0°
C13	C14	C15	120.0°	119.9°
C14	C13	H13	119.4°	120.0°
C13	C14	H14	120.0°	120.0°
C14	C15	C16	119.6°	120.0°
C15	C14	H14	120.0°	120.1°
C14	C15	H15	120.2°	119.9°
C15	C16	C17	120.3°	120.0°
C16	C15	H15	120.2°	120.0°
C15	C16	H16	119.9°	120.0°
C16	C17	C8	120.6°	120.0°
C17	C16	H16	119.9°	120.0°
C16	C17	H17	119.7°	120.0°
C8	C17	H17	119.7°	120.0°
H7B	C7	H7A	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
RU1	C4	S2	N3	177.9°	179.9°
RU1	C4	S2	C6	177.6°	180.0°
RU1	C4	N3	C5	176.9°	180.0°
RU1	C4	N3	C7	3.8°	0.4°
S2	C4	N3	C5	0.9°	0.1°
S2	C4	N3	C7	178.4°	179.7°
C4	S2	C6	C5	0.3°	0.0°
C4	S2	C6	C12	176.6°	180.0°
C6	S2	C4	N3	0.3°	0.1°
S2	C6	C5	N3	0.9°	0.0°
S2	C6	C5	C12	176.6°	180.0°
S2	C6	C5	C9	174.9°	179.9°
S2	C6	C12	C11	175.7°	180.0°
S2	C6	C12	H12	4.3°	0.0°
C4	N3	C5	C7	179.3°	179.7°
C4	N3	C5	C6	1.2°	0.0°
C4	N3	C7	C8	110.4°	90.1°
C4	N3	C5	C9	174.0°	180.0°
C4	N3	C7	H7B	10.3°	149.9°
C4	N3	C7	H7A	129.0°	29.9°
N3	C5	C6	C9	175.8°	180.0°
C5	N3	C7	C8	70.4°	90.3°
N3	C5	C9	C10	178.3°	180.0°
N3	C5	C6	C12	177.5°	180.0°
C5	N3	C7	H7B	168.9°	29.7°
C5	N3	C7	H7A	50.2°	149.8°
N3	C5	C9	H9	1.7°	0.1°
C7	N3	C5	C6	178.0°	179.7°
N3	C7	C8	H7B	120.7°	120.0°
N3	C7	C8	H7A	120.7°	120.0°
C7	N3	C5	C9	6.7°	0.3°
N3	C7	C8	C13	162.1°	90.0°
N3	C7	C8	C17	18.0°	90.3°
N3	C7	H7B	H7A	118.0°	120.0°
C6	C5	C9	C10	3.4°	0.0°
C5	C6	C12	C11	0.2°	0.0°
C5	C6	C12	H12	179.8°	180.0°
C6	C5	C9	H9	176.6°	180.0°
C7	C8	C13	C17	179.9°	179.7°
C7	C8	C13	C14	178.2°	180.0°
C7	C8	C17	C16	179.0°	179.7°
C8	C7	H7B	H7A	118.0°	120.0°
C7	C8	C13	H13	1.8°	0.0°
C7	C8	C17	H17	1.0°	0.3°
C5	C9	C10	H9	180.0°	179.9°
C5	C9	C10	C11	3.6°	0.0°
C9	C5	C6	C12	1.7°	0.0°
C5	C9	C10	H10	176.4°	180.0°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	2.0°	0.0°
C9	C10	C11	H11	177.9°	180.0°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	C6	0.4°	0.0°
C10	C11	C12	H12	179.7°	180.0°
C11	C10	C9	H9	176.4°	180.0°
C11	C12	C6	H12	180.0°	180.0°
C12	C11	C10	H10	178.0°	180.0°
C6	C12	C11	H11	179.6°	179.9°
C8	C13	C14	H13	180.0°	180.0°
C8	C13	C14	C15	1.8°	0.0°
C13	C8	C17	C16	0.9°	0.6°
C13	C8	C7	H7B	77.2°	30.0°
C13	C8	C7	H7A	41.4°	150.0°
C8	C13	C14	H14	178.3°	180.0°
C13	C8	C17	H17	179.1°	180.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	1.0°	0.0°
C14	C13	C8	C17	1.7°	0.3°
C13	C14	C15	H15	179.0°	179.9°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	C17	0.2°	0.3°
C15	C14	C13	H13	178.2°	180.0°
C14	C15	C16	H16	179.7°	180.0°
C15	C16	C17	H16	180.0°	179.7°
C15	C16	C17	C8	0.2°	0.6°
C16	C15	C14	H14	179.0°	180.0°
C15	C16	C17	H17	179.8°	180.0°
C16	C17	C8	H17	180.0°	179.5°
C17	C16	C15	H15	179.8°	179.8°
C17	C8	C7	H7B	102.6°	149.7°
C17	C8	C7	H7A	138.7°	29.7°
C17	C8	C13	H13	178.3°	179.7°
C8	C17	C16	H16	179.8°	179.7°
H10	C10	C11	H11	2.1°	0.1°
H10	C10	C9	H9	3.6°	0.0°
H11	C11	C12	H12	0.4°	0.1°
H13	C13	C14	H14	1.7°	0.0°
H14	C14	C15	H15	1.0°	0.0°
H15	C15	C16	H16	0.3°	0.1°
H16	C16	C17	H17	0.2°	0.3°

Release date:	2026-01-14
Definition date:	2024-12-20
Last modified:	2026-01-09
Release status:	REL
Processing site:	PDBE
Derived from:	9HTJ