S8X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	N2	sing	1.40Å	1.42Å
N1	C3	sing	1.37Å	1.39Å	Aromatic
N1	C4	sing	1.37Å	1.38Å	Aromatic
N2	C5	sing	1.36Å	1.35Å	Aromatic
N2	C6	sing	1.36Å	1.46Å	Aromatic
C3	C7	sing	1.51Å	1.48Å
C3	N8	doub	1.30Å	1.34Å	Aromatic
C4	N9	doub	1.31Å	1.32Å	Aromatic
N8	N9	sing	1.29Å	1.35Å	Aromatic
C4	S10	sing	1.76Å	1.68Å
C5	C11	doub	1.35Å	1.33Å	Aromatic
C5	C12	sing	1.51Å	1.43Å
C6	C13	doub	1.35Å	1.40Å	Aromatic
C11	C13	sing	1.41Å	1.44Å	Aromatic
C6	C14	sing	1.51Å	1.45Å
C7	C15	sing	1.51Å	1.49Å
C15	C16	doub	1.38Å	1.38Å	Aromatic
C15	C17	sing	1.38Å	1.39Å	Aromatic
C16	C18	sing	1.38Å	1.40Å	Aromatic
C17	C19	doub	1.38Å	1.36Å	Aromatic
C18	C20	doub	1.38Å	1.38Å	Aromatic
C19	C20	sing	1.38Å	1.40Å	Aromatic
C11	H24	sing	1.08Å	1.08Å
C13	H28	sing	1.08Å	1.08Å
C16	H32	sing	1.08Å	1.08Å
C17	H33	sing	1.08Å	1.08Å
C18	H34	sing	1.08Å	1.08Å
C19	H35	sing	1.08Å	1.08Å
C20	H36	sing	1.08Å	1.08Å
C7	H21	sing	1.09Å	1.10Å
C7	H22	sing	1.09Å	1.10Å
S10	H23	sing	1.41Å	1.30Å
C12	H27	sing	1.09Å	1.10Å
C12	H25	sing	1.09Å	1.10Å
C12	H26	sing	1.09Å	1.10Å
C14	H31	sing	1.09Å	1.10Å
C14	H30	sing	1.09Å	1.10Å
C14	H29	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	N1	C3	125.4°	127.1°
N2	N1	C4	124.8°	127.2°
N1	N2	C5	130.8°	125.6°
N1	N2	C6	118.3°	125.7°
C3	N1	C4	109.6°	105.7°
N1	C3	C7	126.6°	126.3°
N1	C3	N8	107.2°	107.3°
N1	C4	N9	102.9°	107.0°
N1	C4	S10	127.7°	126.5°
C5	N2	C6	110.8°	108.7°
N2	C5	C11	108.6°	108.2°
N2	C5	C12	120.3°	125.9°
N2	C6	C13	103.1°	108.2°
N2	C6	C14	127.8°	125.9°
C7	C3	N8	126.1°	126.3°
C3	C7	C15	113.2°	109.5°
C3	C7	H21	108.5°	109.5°
C3	C7	H22	108.5°	109.5°
C3	N8	N9	105.7°	110.0°
C4	N9	N8	114.5°	109.9°
N9	C4	S10	129.3°	126.5°
C4	S10	H23	102.0°	100.0°
C11	C5	C12	131.1°	125.9°
C5	C11	C13	109.5°	107.4°
C5	C11	H24	125.2°	126.3°
C5	C12	H27	109.5°	109.5°
C5	C12	H25	109.5°	109.5°
C5	C12	H26	109.5°	109.5°
C6	C13	C11	108.0°	107.4°
C13	C6	C14	129.1°	125.9°
C6	C13	H28	126.0°	126.2°
C13	C11	H24	125.2°	126.3°
C11	C13	H28	126.0°	126.3°
C6	C14	H31	109.5°	109.5°
C6	C14	H30	109.5°	109.4°
C6	C14	H29	109.5°	109.5°
C7	C15	C16	119.0°	120.0°
C7	C15	C17	120.9°	120.0°
C15	C7	H21	108.6°	109.5°
C15	C7	H22	108.5°	109.4°
C16	C15	C17	120.1°	120.0°
C15	C16	C18	120.5°	120.0°
C15	C16	H32	119.8°	120.0°
C15	C17	C19	118.9°	120.0°
C15	C17	H33	120.5°	120.0°
C16	C18	C20	120.0°	120.0°
C18	C16	H32	119.7°	120.0°
C16	C18	H34	120.0°	120.0°
C17	C19	C20	122.6°	120.0°
C19	C17	H33	120.5°	120.0°
C17	C19	H35	118.7°	120.0°
C18	C20	C19	117.8°	120.0°
C20	C18	H34	120.0°	120.0°
C18	C20	H36	121.1°	120.0°
C20	C19	H35	118.7°	120.0°
C19	C20	H36	121.1°	120.0°
H21	C7	H22	109.5°	109.5°
H27	C12	H25	109.4°	109.4°
H27	C12	H26	109.5°	109.5°
H25	C12	H26	109.5°	109.4°
H31	C14	H30	109.5°	109.5°
H31	C14	H29	109.5°	109.5°
H30	C14	H29	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	N1	C3	C4	175.3°	179.7°
N1	N2	C5	C6	176.2°	179.8°
N2	N1	C3	C7	5.9°	0.1°
N2	N1	C3	N8	177.6°	180.0°
N2	N1	C4	N9	178.2°	180.0°
N2	N1	C4	S10	4.2°	0.1°
N1	N2	C5	C11	178.0°	180.0°
N1	N2	C5	C12	4.1°	0.2°
N1	N2	C6	C13	177.8°	179.8°
N1	N2	C6	C14	0.2°	0.2°
C3	N1	N2	C5	82.7°	90.1°
C3	N1	N2	C6	93.2°	89.7°
N1	C3	C7	N8	175.9°	180.0°
C3	N1	C4	N9	2.8°	0.3°
N1	C3	N8	N9	0.8°	0.1°
C3	N1	C4	S10	179.6°	179.7°
N1	C3	C7	C15	87.8°	90.1°
N1	C3	C7	H21	32.8°	30.0°
N1	C3	C7	H22	151.7°	150.0°
C4	N1	N2	C5	102.6°	90.3°
C4	N1	N2	C6	81.4°	89.9°
C4	N1	C3	C7	178.8°	179.7°
C4	N1	C3	N8	2.3°	0.3°
N1	C4	N9	S10	177.6°	179.9°
N1	C4	N9	N8	2.4°	0.2°
N1	C4	S10	H23	177.0°	89.9°
N2	C5	C11	C12	177.7°	179.8°
C5	N2	C6	C13	1.0°	0.4°
N2	C5	C11	C13	1.7°	0.0°
C5	N2	C6	C14	176.5°	180.0°
N2	C5	C11	H24	178.2°	179.8°
N2	C5	C12	H27	91.0°	90.1°
N2	C5	C12	H25	149.0°	150.0°
N2	C5	C12	H26	29.0°	30.0°
C6	N2	C5	C11	1.8°	0.2°
C6	N2	C5	C12	179.7°	180.0°
N2	C6	C13	C14	177.5°	179.6°
N2	C6	C13	C11	0.0°	0.4°
N2	C6	C13	H28	180.0°	179.6°
N2	C6	C14	H31	91.5°	90.0°
N2	C6	C14	H30	148.5°	150.0°
N2	C6	C14	H29	28.5°	30.0°
C7	C3	N8	N9	177.3°	179.9°
C3	C7	C15	H21	120.6°	120.0°
C3	C7	C15	H22	120.5°	120.0°
C3	C7	C15	C16	97.2°	90.0°
C3	C7	C15	C17	85.2°	90.3°
C3	C7	H21	H22	118.3°	120.0°
C3	N8	N9	C4	1.1°	0.1°
N8	C3	C7	C15	96.3°	90.0°
N8	C3	C7	H21	143.1°	150.0°
N8	C3	C7	H22	24.2°	30.0°
N9	C4	S10	H23	0.0°	90.0°
N8	N9	C4	S10	180.0°	179.8°
C5	C11	C13	C6	1.1°	0.3°
C5	C11	C13	H24	180.0°	179.7°
C5	C11	C13	H28	178.9°	179.8°
C11	C5	C12	H27	91.5°	89.7°
C11	C5	C12	H25	28.5°	30.3°
C11	C5	C12	H26	148.4°	150.3°
C12	C5	C11	C13	179.4°	179.8°
C12	C5	C11	H24	0.6°	0.0°
C5	C12	H27	H25	120.0°	120.1°
C5	C12	H27	H26	120.0°	120.0°
C5	C12	H25	H26	120.0°	120.0°
C6	C13	C11	H28	180.0°	180.0°
C6	C13	C11	H24	178.9°	180.0°
C13	C6	C14	H31	91.6°	90.4°
C13	C6	C14	H30	28.4°	29.6°
C13	C6	C14	H29	148.4°	149.5°
C11	C13	C6	C14	177.5°	180.0°
C14	C6	C13	H28	2.5°	0.0°
C6	C14	H31	H30	120.0°	120.0°
C6	C14	H31	H29	120.0°	120.0°
C6	C14	H30	H29	120.0°	120.0°
C7	C15	C16	C17	177.6°	179.8°
C7	C15	C16	C18	179.6°	179.7°
C7	C15	C17	C19	177.6°	179.7°
C7	C15	C16	H32	0.4°	0.3°
C7	C15	C17	H33	2.4°	0.2°
C15	C7	H21	H22	118.3°	120.0°
C15	C16	C18	H32	180.0°	180.0°
C16	C15	C17	C19	0.1°	0.1°
C15	C16	C18	C20	0.9°	0.0°
C16	C15	C17	H33	179.9°	180.0°
C15	C16	C18	H34	179.1°	180.0°
C16	C15	C7	H21	23.3°	150.0°
C16	C15	C7	H22	142.2°	30.0°
C17	C15	C16	C18	2.1°	0.0°
C15	C17	C19	H33	180.0°	179.9°
C15	C17	C19	C20	3.2°	0.0°
C17	C15	C16	H32	177.9°	180.0°
C15	C17	C19	H35	176.7°	179.9°
C17	C15	C7	H21	154.2°	29.8°
C17	C15	C7	H22	35.3°	149.7°
C16	C18	C20	H34	180.0°	180.0°
C16	C18	C20	C19	2.2°	0.1°
C16	C18	C20	H36	177.8°	179.9°
C17	C19	C20	C18	4.4°	0.0°
C17	C19	C20	H35	180.0°	180.0°
C17	C19	C20	H36	175.7°	179.9°
C18	C20	C19	H36	180.0°	179.9°
C20	C18	C16	H32	179.1°	180.0°
C18	C20	C19	H35	175.6°	180.0°
C20	C19	C17	H33	176.8°	180.0°
C19	C20	C18	H34	177.8°	180.0°
H24	C11	C13	H28	1.1°	0.0°
H32	C16	C18	H34	0.9°	0.0°
H33	C17	C19	H35	3.3°	0.0°
H34	C18	C20	H36	2.2°	0.1°
H35	C19	C20	H36	4.4°	0.1°
H27	C12	H25	H26	120.0°	120.0°
H31	C14	H30	H29	120.0°	120.0°

Release date:	2023-06-14
Definition date:	2023-05-09
Last modified:	2023-06-09
Release status:	REL
Processing site:	RCSB
Derived from:	7FXK