JQU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C3	doub	1.38Å	1.39Å	Aromatic
C1	N2	sing	1.37Å	1.39Å	Aromatic
C1	S5	sing	1.76Å	1.79Å	Aromatic
N2	N4	sing	1.40Å	1.42Å	Aromatic
N2	C11	sing	1.40Å	1.42Å
C3	C7	sing	1.43Å	1.45Å	Aromatic
C3	C8	sing	1.46Å	1.47Å	Aromatic
N4	C7	doub	1.30Å	1.35Å	Aromatic
S5	C6	sing	1.75Å	1.81Å	Aromatic
C6	N9	sing	1.40Å	1.39Å
C6	C8	doub	1.33Å	1.33Å	Aromatic
C7	C15	sing	1.51Å	1.54Å
N9	C10	sing	1.35Å	1.36Å
C10	O13	doub	1.22Å	1.24Å
C10	C14	sing	1.48Å	1.47Å
C11	N12	doub	1.32Å	1.36Å	Aromatic
C11	C16	sing	1.39Å	1.40Å	Aromatic
N12	C17	sing	1.32Å	1.31Å	Aromatic
C14	C18	doub	1.40Å	1.41Å	Aromatic
C14	C19	sing	1.40Å	1.41Å	Aromatic
C16	C20	doub	1.38Å	1.39Å	Aromatic
C17	C21	doub	1.38Å	1.39Å	Aromatic
C18	C22	sing	1.38Å	1.38Å	Aromatic
C19	C23	doub	1.38Å	1.38Å	Aromatic
C20	C21	sing	1.39Å	1.40Å	Aromatic
C22	C24	doub	1.38Å	1.40Å	Aromatic
C23	C24	sing	1.38Å	1.41Å	Aromatic
C8	H1	sing	1.08Å	1.08Å
C15	H2	sing	1.09Å	1.10Å
C15	H3	sing	1.09Å	1.10Å
C15	H4	sing	1.09Å	1.10Å
C17	H5	sing	1.08Å	1.08Å
C20	H6	sing	1.08Å	1.08Å
C21	H7	sing	1.08Å	1.08Å
C22	H8	sing	1.08Å	1.08Å
C24	H9	sing	1.08Å	1.08Å
N9	H10	sing	0.97Å	1.00Å
C16	H11	sing	1.08Å	1.08Å
C18	H12	sing	1.08Å	1.08Å
C19	H13	sing	1.08Å	1.08Å
C23	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C1	N2	107.9°	107.4°
C3	C1	S5	112.0°	110.1°
C1	C3	C7	107.0°	106.8°
C1	C3	C8	112.4°	112.3°
N2	C1	S5	140.1°	142.6°
C1	N2	N4	108.5°	107.9°
C1	N2	C11	118.5°	126.1°
C1	S5	C6	88.9°	92.1°
N4	N2	C11	132.8°	126.0°
N2	N4	C7	108.3°	109.2°
N2	C11	N12	120.6°	119.7°
N2	C11	C16	118.2°	119.7°
C7	C3	C8	140.6°	140.9°
C3	C7	N4	108.3°	108.6°
C3	C7	C15	120.8°	125.7°
C3	C8	C6	113.0°	114.5°
C3	C8	H1	123.5°	122.7°
N4	C7	C15	130.9°	125.7°
S5	C6	N9	125.5°	124.5°
S5	C6	C8	113.8°	111.1°
N9	C6	C8	120.7°	124.5°
C6	N9	C10	122.1°	120.0°
C6	N9	H10	118.9°	120.0°
C6	C8	H1	123.5°	122.8°
C7	C15	H2	109.5°	109.5°
C7	C15	H3	109.5°	109.5°
C7	C15	H4	109.5°	109.5°
N9	C10	O13	124.5°	120.0°
N9	C10	C14	115.9°	120.0°
C10	N9	H10	119.0°	120.0°
O13	C10	C14	119.6°	120.0°
C10	C14	C18	117.7°	120.1°
C10	C14	C19	117.9°	120.2°
N12	C11	C16	120.6°	120.6°
C11	N12	C17	123.2°	121.6°
C11	C16	C20	116.8°	119.1°
C11	C16	H11	121.6°	120.4°
N12	C17	C21	118.5°	120.8°
N12	C17	H5	120.8°	119.6°
C18	C14	C19	124.3°	119.7°
C14	C18	C22	118.0°	119.9°
C14	C18	H12	121.0°	120.1°
C14	C19	C23	116.1°	119.9°
C14	C19	H13	122.0°	120.1°
C16	C20	C21	120.2°	118.5°
C16	C20	H6	119.9°	120.8°
C20	C16	H11	121.6°	120.5°
C17	C21	C20	120.4°	119.3°
C21	C17	H5	120.7°	119.6°
C17	C21	H7	119.8°	120.3°
C18	C22	C24	118.8°	120.1°
C18	C22	H8	120.6°	120.0°
C22	C18	H12	121.0°	120.1°
C19	C23	C24	120.6°	120.2°
C23	C19	H13	121.9°	120.1°
C19	C23	H14	119.7°	119.9°
C21	C20	H6	119.9°	120.7°
C20	C21	H7	119.8°	120.3°
C22	C24	C23	122.1°	120.3°
C24	C22	H8	120.6°	119.9°
C22	C24	H9	118.9°	119.8°
C23	C24	H9	118.9°	119.9°
C24	C23	H14	119.7°	119.9°
H2	C15	H3	109.4°	109.5°
H2	C15	H4	109.5°	109.5°
H3	C15	H4	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C1	N2	S5	177.1°	179.9°
C3	C1	N2	N4	0.6°	0.0°
C3	C1	N2	C11	175.4°	180.0°
C1	C3	C7	C8	176.9°	179.7°
C1	C3	C7	N4	1.6°	0.1°
C3	C1	S5	C6	1.8°	0.3°
C1	C3	C8	C6	0.4°	0.0°
C1	C3	C7	C15	179.3°	180.0°
C1	C3	C8	H1	179.7°	180.0°
C1	N2	N4	C11	175.3°	179.9°
N2	C1	C3	C7	1.3°	0.1°
N2	C1	C3	C8	179.2°	179.7°
C1	N2	N4	C7	0.4°	0.0°
N2	C1	S5	C6	178.8°	179.6°
C1	N2	C11	N12	16.5°	24.9°
C1	N2	C11	C16	155.0°	155.0°
S5	C1	N2	N4	176.4°	179.9°
S5	C1	N2	C11	7.5°	0.1°
S5	C1	C3	C7	176.6°	180.0°
S5	C1	C3	C8	1.2°	0.2°
C1	S5	C6	N9	175.9°	179.9°
C1	S5	C6	C8	2.1°	0.3°
N2	N4	C7	C3	1.2°	0.0°
N2	N4	C7	C15	179.8°	180.0°
N4	N2	C11	N12	168.6°	155.0°
N4	N2	C11	C16	19.9°	25.1°
C11	N2	N4	C7	175.7°	179.9°
N2	C11	N12	C16	171.3°	180.0°
N2	C11	N12	C17	175.8°	180.0°
N2	C11	C16	C20	177.6°	180.0°
N2	C11	C16	H11	2.4°	0.1°
C3	C7	N4	C15	179.0°	179.9°
C7	C3	C8	C6	177.1°	179.7°
C7	C3	C8	H1	2.9°	0.3°
C3	C7	C15	H2	178.9°	90.0°
C3	C7	C15	H3	61.1°	150.0°
C3	C7	C15	H4	58.9°	30.0°
C8	C3	C7	N4	178.5°	179.7°
C3	C8	C6	S5	1.8°	0.2°
C3	C8	C6	N9	176.3°	180.0°
C3	C8	C6	H1	180.0°	180.0°
C8	C3	C7	C15	2.4°	0.3°
N4	C7	C15	H2	0.0°	90.1°
N4	C7	C15	H3	120.0°	30.0°
N4	C7	C15	H4	120.0°	149.9°
S5	C6	N9	C8	177.8°	179.8°
S5	C6	N9	C10	26.6°	0.2°
S5	C6	C8	H1	178.2°	179.8°
S5	C6	N9	H10	153.4°	179.7°
C6	N9	C10	H10	180.0°	179.9°
C6	N9	C10	O13	2.2°	0.0°
C6	N9	C10	C14	176.7°	180.0°
N9	C6	C8	H1	3.7°	0.0°
C8	C6	N9	C10	155.6°	180.0°
C8	C6	N9	H10	24.4°	0.1°
C7	C15	H2	H3	120.0°	120.0°
C7	C15	H2	H4	120.0°	120.0°
C7	C15	H3	H4	120.0°	120.0°
N9	C10	O13	C14	178.9°	180.0°
N9	C10	C14	C18	172.9°	180.0°
N9	C10	C14	C19	10.4°	0.5°
O13	C10	C14	C18	8.1°	0.0°
O13	C10	C14	C19	168.6°	179.5°
O13	C10	N9	H10	177.8°	179.9°
C10	C14	C18	C19	176.4°	179.5°
C10	C14	C18	C22	179.5°	180.0°
C10	C14	C19	C23	178.2°	179.7°
C14	C10	N9	H10	3.3°	0.1°
C10	C14	C18	H12	0.5°	0.0°
C10	C14	C19	H13	1.8°	0.0°
N12	C11	C16	C20	6.1°	0.0°
C11	N12	C17	C21	1.0°	0.1°
C11	N12	C17	H5	179.0°	180.0°
N12	C11	C16	H11	173.9°	179.9°
C16	C11	N12	C17	4.5°	0.0°
C11	C16	C20	H11	180.0°	179.9°
C11	C16	C20	C21	4.5°	0.0°
C11	C16	C20	H6	175.5°	180.0°
N12	C17	C21	H5	180.0°	179.9°
N12	C17	C21	C20	0.6°	0.1°
N12	C17	C21	H7	179.4°	180.0°
C14	C18	C22	H12	180.0°	180.0°
C18	C14	C19	C23	1.8°	0.8°
C14	C18	C22	C24	2.4°	0.0°
C14	C18	C22	H8	177.6°	179.8°
C18	C14	C19	H13	178.2°	179.5°
C19	C14	C18	C22	3.1°	0.5°
C14	C19	C23	H13	180.0°	179.8°
C14	C19	C23	C24	0.0°	0.5°
C19	C14	C18	H12	176.9°	179.5°
C14	C19	C23	H14	180.0°	180.0°
C16	C20	C21	C17	1.3°	0.0°
C16	C20	C21	H6	180.0°	180.0°
C16	C20	C21	H7	178.8°	180.0°
C17	C21	C20	H7	180.0°	180.0°
C17	C21	C20	H6	178.7°	179.9°
C18	C22	C24	H8	180.0°	179.7°
C18	C22	C24	C23	0.7°	0.3°
C18	C22	C24	H9	179.3°	179.7°
C19	C23	C24	C22	0.6°	0.0°
C19	C23	C24	H14	180.0°	179.5°
C19	C23	C24	H9	179.5°	180.0°
C20	C21	C17	H5	179.4°	180.0°
C21	C20	C16	H11	175.5°	179.9°
C22	C24	C23	H9	180.0°	180.0°
C24	C22	C18	H12	177.6°	179.9°
C22	C24	C23	H14	179.4°	179.5°
C23	C24	C22	H8	179.3°	180.0°
C24	C23	C19	H13	180.0°	179.7°
H2	C15	H3	H4	120.0°	120.0°
H5	C17	C21	H7	0.7°	0.0°
H6	C20	C21	H7	1.3°	0.0°
H6	C20	C16	H11	4.5°	0.1°
H8	C22	C24	H9	0.7°	0.0°
H8	C22	C18	H12	2.4°	0.2°
H9	C24	C23	H14	0.5°	0.5°
H13	C19	C23	H14	0.0°	0.2°

Release date:	2022-10-12
Definition date:	2022-02-01
Last modified:	2022-10-07
Release status:	REL
Processing site:	RCSB
Derived from:	5SIN