XQN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	B2	sing	0.00Å	1.45Å
B2	O3	sing	0.00Å	1.50Å
O3	C4	sing	0.00Å	1.42Å
C4	C5	sing	0.00Å	1.52Å
C5	N6	sing	0.00Å	1.46Å
N6	S7	sing	0.00Å	1.61Å
S7	C8	sing	0.00Å	1.76Å
C8	C9	doub	0.00Å	1.39Å	Aromatic
C9	C10	sing	0.00Å	1.38Å	Aromatic
C10	C11	doub	0.00Å	1.38Å	Aromatic
C11	CL12	sing	0.00Å	1.75Å
C11	C13	sing	0.00Å	1.38Å	Aromatic
C13	C14	doub	0.00Å	1.38Å	Aromatic
S7	O15	doub	0.00Å	1.44Å
S7	O16	doub	0.00Å	1.43Å
C4	C17	sing	0.00Å	1.51Å
C17	C18	doub	0.00Å	1.39Å	Aromatic
C18	C19	sing	0.00Å	1.38Å	Aromatic
C19	C20	doub	0.00Å	1.38Å	Aromatic
C20	C21	sing	0.00Å	1.39Å	Aromatic
C21	C22	doub	0.00Å	1.40Å	Aromatic
C22	B2	sing	0.00Å	1.54Å
C14	C8	sing	0.00Å	1.39Å	Aromatic
C22	C17	sing	0.00Å	1.39Å	Aromatic
C14	H14	sing	0.00Å	1.08Å
C10	H10	sing	0.00Å	1.08Å
C13	H13	sing	0.00Å	1.08Å
C18	H18	sing	0.00Å	1.08Å
C19	H19	sing	0.00Å	1.08Å
C20	H20	sing	0.00Å	1.08Å
C21	H21	sing	0.00Å	1.08Å
C4	H4	sing	0.00Å	1.10Å
C5	H5B	sing	0.00Å	1.10Å
C5	H5A	sing	0.00Å	1.10Å
C9	H9	sing	0.00Å	1.08Å
N6	H6	sing	0.00Å	1.00Å
O1	H1	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	B2	O3	113.5°	90.0°
O1	B2	C22	110.4°	90.0°
B2	O1	H1	109.5°	90.0°
B2	O3	C4	112.3°	90.0°
O3	B2	C22	103.5°	90.0°
O3	C4	C5	113.2°	90.0°
O3	C4	C17	104.0°	90.0°
O3	C4	H4	108.3°	90.0°
C4	C5	N6	112.6°	90.0°
C5	C4	C17	116.6°	90.0°
C5	C4	H4	107.1°	90.0°
C4	C5	H5B	108.7°	90.0°
C4	C5	H5A	108.7°	90.0°
C5	N6	S7	117.4°	90.0°
N6	C5	H5B	108.7°	90.0°
N6	C5	H5A	108.6°	90.0°
C5	N6	H6	107.4°	90.0°
N6	S7	C8	108.1°	90.0°
N6	S7	O15	106.4°	90.0°
N6	S7	O16	106.2°	90.0°
S7	N6	H6	107.5°	90.0°
S7	C8	C9	119.7°	90.0°
C8	S7	O15	107.7°	90.0°
C8	S7	O16	108.4°	90.0°
S7	C8	C14	119.7°	90.0°
C8	C9	C10	119.8°	90.0°
C9	C8	C14	120.5°	90.0°
C8	C9	H9	120.1°	90.0°
C9	C10	C11	119.3°	90.0°
C9	C10	H10	120.3°	90.0°
C10	C9	H9	120.1°	90.0°
C10	C11	CL12	119.1°	90.0°
C10	C11	C13	121.4°	90.0°
C11	C10	H10	120.4°	90.0°
CL12	C11	C13	119.5°	90.0°
C11	C13	C14	119.6°	90.0°
C11	C13	H13	120.2°	90.0°
C13	C14	C8	119.4°	90.0°
C13	C14	H14	120.3°	90.0°
C14	C13	H13	120.2°	90.0°
O15	S7	O16	119.6°	90.0°
C4	C17	C18	125.7°	90.0°
C4	C17	C22	112.6°	90.0°
C17	C4	H4	107.3°	90.0°
C17	C18	C19	119.4°	90.0°
C18	C17	C22	121.6°	90.0°
C17	C18	H18	120.3°	90.0°
C18	C19	C20	120.2°	90.0°
C19	C18	H18	120.3°	90.0°
C18	C19	H19	119.9°	90.0°
C19	C20	C21	120.1°	90.0°
C20	C19	H19	119.9°	90.0°
C19	C20	H20	119.9°	90.0°
C20	C21	C22	120.9°	90.0°
C21	C20	H20	119.9°	90.0°
C20	C21	H21	119.5°	90.0°
C21	C22	B2	134.6°	90.0°
C21	C22	C17	117.7°	90.0°
C22	C21	H21	119.6°	90.0°
B2	C22	C17	107.5°	90.0°
C8	C14	H14	120.3°	90.0°
H5B	C5	H5A	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	B2	O3	C22	119.7°	90.0°
O1	B2	O3	C4	121.1°	90.0°
O1	B2	C22	C21	53.7°	90.0°
O1	B2	C22	C17	121.8°	90.0°
B2	O3	C4	C5	129.7°	90.0°
B2	O3	C4	C17	2.1°	90.0°
O3	B2	C22	C21	175.5°	90.0°
O3	B2	C22	C17	0.0°	90.0°
B2	O3	C4	H4	111.8°	90.0°
O3	B2	O1	H1	0.0°	90.0°
O3	C4	C5	C17	120.6°	90.0°
O3	C4	C5	H4	119.3°	90.0°
O3	C4	C5	N6	63.1°	90.0°
O3	C4	C17	H4	114.7°	90.0°
O3	C4	C17	C18	175.0°	90.0°
C4	O3	B2	C22	1.4°	90.0°
O3	C4	C17	C22	2.2°	90.0°
O3	C4	C5	H5B	57.4°	90.0°
O3	C4	C5	H5A	176.5°	90.0°
C4	C5	N6	H5B	120.5°	90.0°
C4	C5	N6	H5A	120.5°	90.0°
C4	C5	N6	S7	160.7°	90.0°
C5	C4	C17	H4	120.0°	90.0°
C5	C4	C17	C18	49.7°	90.0°
C5	C4	C17	C22	127.5°	90.0°
C4	C5	H5B	H5A	118.6°	90.0°
C4	C5	N6	H6	39.6°	90.0°
C5	N6	S7	H6	121.1°	90.0°
C5	N6	S7	C8	62.3°	90.0°
C5	N6	S7	O15	53.2°	90.0°
C5	N6	S7	O16	178.4°	90.0°
N6	C5	C4	C17	57.6°	90.0°
N6	C5	C4	H4	177.6°	90.0°
N6	C5	H5B	H5A	118.5°	90.0°
N6	S7	C8	O15	114.6°	90.0°
N6	S7	C8	O16	114.7°	90.0°
N6	S7	C8	C9	90.4°	90.0°
N6	S7	O15	O16	120.1°	90.0°
N6	S7	C8	C14	93.8°	90.0°
S7	N6	C5	H5B	78.8°	90.0°
S7	N6	C5	H5A	40.2°	90.0°
S7	C8	C9	C14	175.7°	90.0°
S7	C8	C9	C10	175.4°	90.0°
S7	C8	C14	C13	175.4°	90.0°
C8	S7	O15	O16	124.2°	90.0°
S7	C8	C14	H14	4.6°	90.0°
S7	C8	C9	H9	4.6°	90.0°
C8	S7	N6	H6	176.6°	90.0°
C8	C9	C10	H9	180.0°	90.0°
C8	C9	C10	C11	0.1°	90.0°
C9	C8	C14	C13	0.3°	90.0°
C9	C8	S7	O15	155.0°	90.0°
C9	C8	S7	O16	24.3°	90.0°
C9	C8	C14	H14	179.7°	90.0°
C8	C9	C10	H10	179.9°	90.0°
C9	C10	C11	H10	180.0°	90.0°
C9	C10	C11	CL12	176.1°	90.0°
C9	C10	C11	C13	0.1°	90.0°
C10	C9	C8	C14	0.3°	90.0°
C10	C11	CL12	C13	176.3°	90.0°
C10	C11	C13	C14	0.1°	90.0°
C10	C11	C13	H13	179.9°	90.0°
C11	C10	C9	H9	179.9°	90.0°
CL12	C11	C13	C14	176.1°	90.0°
CL12	C11	C10	H10	3.9°	90.0°
CL12	C11	C13	H13	3.9°	90.0°
C11	C13	C14	H13	180.0°	90.0°
C11	C13	C14	C8	0.1°	90.0°
C11	C13	C14	H14	179.9°	90.0°
C13	C11	C10	H10	179.8°	90.0°
C13	C14	C8	H14	180.0°	90.0°
O15	S7	C8	C14	20.8°	90.0°
O15	S7	N6	H6	67.9°	90.0°
O16	S7	C8	C14	151.5°	90.0°
O16	S7	N6	H6	60.5°	90.0°
C4	C17	C18	C22	176.9°	90.0°
C4	C17	C18	C19	177.2°	90.0°
C4	C17	C22	C21	177.7°	90.0°
C4	C17	C22	B2	1.3°	90.0°
C4	C17	C18	H18	2.8°	90.0°
C17	C4	C5	H5B	178.1°	90.0°
C17	C4	C5	H5A	62.9°	90.0°
C17	C18	C19	H18	180.0°	90.0°
C17	C18	C19	C20	0.0°	90.0°
C18	C17	C22	C21	0.4°	90.0°
C18	C17	C22	B2	176.0°	90.0°
C17	C18	C19	H19	180.0°	90.0°
C18	C17	C4	H4	70.3°	90.0°
C18	C19	C20	H19	180.0°	90.0°
C18	C19	C20	C21	0.1°	90.0°
C19	C18	C17	C22	0.3°	90.0°
C18	C19	C20	H20	180.0°	90.0°
C19	C20	C21	H20	180.0°	90.0°
C19	C20	C21	C22	0.1°	90.0°
C20	C19	C18	H18	179.9°	90.0°
C19	C20	C21	H21	179.9°	90.0°
C20	C21	C22	H21	180.0°	90.0°
C20	C21	C22	B2	174.8°	90.0°
C20	C21	C22	C17	0.3°	90.0°
C21	C20	C19	H19	180.0°	90.0°
C21	C22	B2	C17	175.5°	90.0°
C22	C21	C20	H20	179.9°	90.0°
B2	C22	C21	H21	5.2°	90.0°
C22	B2	O1	H1	115.6°	90.0°
C8	C14	C13	H13	179.9°	90.0°
C14	C8	C9	H9	179.7°	90.0°
C22	C17	C18	H18	179.7°	90.0°
C17	C22	C21	H21	179.7°	90.0°
C22	C17	C4	H4	112.5°	90.0°
H14	C14	C13	H13	0.1°	90.0°
H10	C10	C9	H9	0.1°	90.0°
H18	C18	C19	H19	0.1°	90.0°
H19	C19	C20	H20	0.0°	90.0°
H20	C20	C21	H21	0.1°	90.0°
H4	C4	C5	H5B	61.9°	90.0°
H4	C4	C5	H5A	57.2°	90.0°
H5B	C5	N6	H6	160.1°	90.0°
H5A	C5	N6	H6	80.9°	90.0°

Release date:	2024-11-20
Definition date:	2023-11-08
Last modified:	2024-11-15
Release status:	REL
Processing site:	PDBE
Derived from:	8R31