OQX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	N2	doub	1.29Å	1.30Å	Aromatic
N3	C16	sing	1.35Å	1.38Å	Aromatic
C17	C16	doub	1.40Å	1.39Å	Aromatic
C17	C18	sing	1.36Å	1.39Å	Aromatic
N2	N1	sing	1.40Å	1.36Å	Aromatic
C16	C21	sing	1.41Å	1.39Å	Aromatic
C18	C19	doub	1.39Å	1.39Å	Aromatic
N1	C21	sing	1.37Å	1.36Å	Aromatic
N1	C15	sing	1.47Å	1.45Å
C21	C20	doub	1.39Å	1.39Å	Aromatic
C15	C14	sing	1.51Å	1.53Å
O1	C14	doub	1.21Å	1.22Å
C19	C20	sing	1.38Å	1.39Å	Aromatic
C14	N	sing	1.35Å	1.36Å
CL	C12	sing	1.74Å	1.74Å
C12	C11	doub	1.38Å	1.38Å	Aromatic
C12	C13	sing	1.38Å	1.38Å	Aromatic
C11	C10	sing	1.38Å	1.38Å	Aromatic
C13	C8	doub	1.38Å	1.39Å	Aromatic
N	C7	sing	1.46Å	1.47Å
N	C4	sing	1.40Å	1.43Å
C10	C9	doub	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C8	C7	sing	1.51Å	1.51Å
C5	C4	doub	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.39Å	1.39Å	Aromatic
C6	C1	doub	1.39Å	1.39Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.39Å	1.39Å	Aromatic
C1	O	sing	1.36Å	1.37Å
C	O	sing	1.43Å	1.43Å
C5	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.09Å	1.10Å
C15	H8	sing	1.09Å	1.10Å
C17	H9	sing	1.08Å	1.08Å
C20	H10	sing	1.08Å	1.08Å
C19	H11	sing	1.08Å	1.08Å
C18	H12	sing	1.08Å	1.08Å
C3	H13	sing	1.08Å	1.08Å
C2	H14	sing	1.08Å	1.08Å
C	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å
C11	H18	sing	1.08Å	1.08Å
C9	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	N3	C16	108.2°	110.3°
N3	N2	N1	108.9°	109.4°
N3	C16	C17	131.5°	133.1°
N3	C16	C21	108.7°	107.6°
C16	C17	C18	118.5°	120.0°
C17	C16	C21	119.9°	119.2°
C16	C17	H9	120.7°	120.0°
C17	C18	C19	121.0°	120.7°
C18	C17	H9	120.7°	120.0°
C17	C18	H12	119.5°	119.6°
N2	N1	C21	110.1°	106.5°
N2	N1	C15	120.3°	126.7°
C16	C21	N1	104.2°	106.1°
C16	C21	C20	122.2°	119.9°
C18	C19	C20	121.0°	120.5°
C18	C19	H11	119.5°	119.8°
C19	C18	H12	119.5°	119.6°
C21	N1	C15	129.1°	126.8°
N1	C21	C20	133.7°	134.0°
N1	C15	C14	111.0°	109.5°
N1	C15	H7	109.1°	109.5°
N1	C15	H8	109.1°	109.4°
C21	C20	C19	117.5°	119.7°
C21	C20	H10	121.2°	120.1°
C15	C14	O1	120.4°	120.0°
C15	C14	N	117.3°	120.0°
C14	C15	H7	109.1°	109.5°
C14	C15	H8	109.1°	109.5°
O1	C14	N	122.3°	120.0°
C19	C20	H10	121.2°	120.2°
C20	C19	H11	119.5°	119.8°
C14	N	C7	118.6°	120.0°
C14	N	C4	124.4°	120.0°
CL	C12	C11	119.1°	120.0°
CL	C12	C13	119.1°	120.0°
C11	C12	C13	121.7°	120.0°
C12	C11	C10	118.7°	120.0°
C12	C11	H18	120.7°	120.0°
C12	C13	C8	119.5°	120.0°
C12	C13	H6	120.2°	120.0°
C11	C10	C9	120.4°	120.0°
C11	C10	H5	119.8°	120.0°
C10	C11	H18	120.7°	120.0°
C13	C8	C9	118.8°	120.1°
C13	C8	C7	120.7°	120.0°
C8	C13	H6	120.2°	120.1°
C7	N	C4	117.0°	120.0°
N	C7	C8	113.3°	109.5°
N	C7	H3	108.5°	109.5°
N	C7	H4	108.5°	109.5°
N	C4	C5	120.1°	120.0°
N	C4	C3	120.3°	120.0°
C10	C9	C8	120.8°	120.0°
C9	C10	H5	119.8°	120.0°
C10	C9	H19	119.6°	120.0°
C9	C8	C7	120.3°	120.0°
C8	C9	H19	119.6°	120.0°
C8	C7	H3	108.5°	109.5°
C8	C7	H4	108.5°	109.5°
C4	C5	C6	120.2°	120.0°
C5	C4	C3	119.6°	120.0°
C4	C5	H1	119.9°	120.0°
C5	C6	C1	119.9°	120.0°
C6	C5	H1	119.9°	120.0°
C5	C6	H2	120.1°	119.9°
C4	C3	C2	120.3°	120.0°
C4	C3	H13	119.8°	120.0°
C6	C1	C2	120.3°	120.0°
C6	C1	O	122.7°	120.0°
C1	C6	H2	120.0°	120.0°
C3	C2	C1	119.7°	120.0°
C2	C3	H13	119.9°	120.0°
C3	C2	H14	120.2°	120.0°
C2	C1	O	117.1°	120.0°
C1	C2	H14	120.2°	120.0°
C1	O	C	117.9°	117.0°
O	C	H15	109.5°	109.5°
O	C	H16	109.5°	109.5°
O	C	H17	109.4°	109.4°
H3	C7	H4	109.5°	109.4°
H7	C15	H8	109.5°	109.5°
H15	C	H16	109.5°	109.4°
H15	C	H17	109.4°	109.5°
H16	C	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	N3	C16	C17	178.2°	180.0°
N2	N3	C16	C21	0.2°	0.3°
N3	N2	N1	C21	0.8°	0.5°
N3	N2	N1	C15	172.6°	179.8°
N3	C16	C17	C21	178.3°	179.7°
N3	C16	C17	C18	179.2°	180.0°
C16	N3	N2	N1	0.3°	0.5°
N3	C16	C21	N1	0.6°	0.0°
N3	C16	C21	C20	179.2°	180.0°
N3	C16	C17	H9	0.8°	0.0°
C16	C17	C18	H9	180.0°	180.0°
C16	C17	C18	C19	0.4°	0.1°
C17	C16	C21	N1	178.0°	179.7°
C17	C16	C21	C20	0.6°	0.3°
C16	C17	C18	H12	179.5°	180.0°
C18	C17	C16	C21	0.9°	0.3°
C17	C18	C19	H12	180.0°	180.0°
C17	C18	C19	C20	0.4°	0.2°
C17	C18	C19	H11	179.6°	179.9°
N2	N1	C21	C16	0.8°	0.3°
N2	N1	C21	C15	172.6°	179.7°
N2	N1	C21	C20	179.2°	179.7°
N2	N1	C15	C14	105.7°	90.3°
N2	N1	C15	H7	134.1°	29.7°
N2	N1	C15	H8	14.5°	149.7°
C16	C21	N1	C20	178.4°	180.0°
C16	C21	N1	C15	171.7°	180.0°
C16	C21	C20	C19	0.2°	0.0°
C21	C16	C17	H9	179.1°	179.7°
C16	C21	C20	H10	179.8°	180.0°
C18	C19	C20	C21	0.7°	0.2°
C18	C19	C20	H11	180.0°	179.8°
C19	C18	C17	H9	179.6°	179.9°
C18	C19	C20	H10	179.3°	179.7°
C21	N1	C15	C14	66.2°	90.0°
N1	C21	C20	C19	178.3°	180.0°
C21	N1	C15	H7	54.0°	150.0°
C21	N1	C15	H8	173.6°	30.0°
N1	C21	C20	H10	1.7°	0.1°
C15	N1	C21	C20	6.6°	0.1°
N1	C15	C14	H7	120.2°	120.0°
N1	C15	C14	H8	120.2°	120.0°
N1	C15	C14	O1	32.2°	2.7°
N1	C15	C14	N	146.7°	177.3°
N1	C15	H7	H8	119.4°	120.0°
C21	C20	C19	H10	180.0°	179.9°
C21	C20	C19	H11	179.3°	180.0°
C15	C14	O1	N	178.9°	179.9°
C15	C14	N	C7	173.0°	4.7°
C15	C14	N	C4	7.9°	175.3°
C14	C15	H7	H8	119.3°	120.0°
O1	C14	N	C7	6.0°	175.3°
O1	C14	N	C4	173.1°	4.8°
O1	C14	C15	H7	152.4°	122.7°
O1	C14	C15	H8	88.0°	117.2°
C20	C19	C18	H12	179.6°	179.8°
C14	N	C7	C4	179.2°	180.0°
C14	N	C7	C8	75.7°	87.2°
C14	N	C4	C5	68.7°	172.7°
C14	N	C4	C3	114.2°	6.9°
C14	N	C7	H3	44.9°	152.8°
C14	N	C7	H4	163.7°	32.8°
N	C14	C15	H7	26.5°	57.3°
N	C14	C15	H8	93.0°	62.7°
CL	C12	C11	C13	178.0°	180.0°
CL	C12	C11	C10	175.5°	180.0°
CL	C12	C13	C8	177.2°	180.0°
CL	C12	C13	H6	2.8°	0.1°
CL	C12	C11	H18	4.5°	0.0°
C12	C11	C10	H18	180.0°	180.0°
C11	C12	C13	C8	0.8°	0.0°
C12	C11	C10	C9	1.7°	0.0°
C12	C11	C10	H5	178.3°	180.0°
C11	C12	C13	H6	179.3°	179.9°
C13	C12	C11	C10	2.5°	0.0°
C12	C13	C8	H6	180.0°	179.9°
C12	C13	C8	C9	1.7°	0.0°
C12	C13	C8	C7	172.9°	179.7°
C13	C12	C11	H18	177.5°	180.0°
C11	C10	C9	H5	180.0°	180.0°
C11	C10	C9	C8	0.7°	0.0°
C11	C10	C9	H19	179.3°	179.7°
C13	C8	C7	N	119.9°	82.4°
C13	C8	C9	C10	2.4°	0.0°
C13	C8	C9	C7	174.6°	179.8°
C13	C8	C7	H3	0.6°	37.6°
C13	C8	C7	H4	119.5°	157.6°
C13	C8	C9	H19	177.6°	179.7°
N	C7	C8	C9	54.6°	97.3°
N	C7	C8	H3	120.5°	120.0°
N	C7	C8	H4	120.6°	120.0°
C7	N	C4	C5	110.4°	7.2°
C7	N	C4	C3	66.7°	173.1°
N	C7	H3	H4	118.3°	120.0°
C4	N	C7	C8	103.5°	92.8°
N	C4	C5	C3	177.1°	179.7°
N	C4	C5	C6	177.0°	179.8°
N	C4	C3	C2	176.1°	179.7°
N	C4	C5	H1	3.0°	0.3°
C4	N	C7	H3	136.0°	27.3°
C4	N	C7	H4	17.1°	147.2°
N	C4	C3	H13	3.9°	0.3°
C10	C9	C8	H19	180.0°	179.7°
C10	C9	C8	C7	172.2°	179.7°
C9	C10	C11	H18	178.3°	180.0°
C9	C8	C7	H3	175.1°	142.7°
C9	C8	C7	H4	66.0°	22.7°
C8	C9	C10	H5	179.3°	180.0°
C9	C8	C13	H6	178.3°	179.9°
C8	C7	H3	H4	118.3°	120.0°
C7	C8	C13	H6	7.1°	0.3°
C7	C8	C9	H19	7.8°	0.0°
C4	C5	C6	H1	180.0°	179.9°
C4	C5	C6	C1	0.8°	0.1°
C5	C4	C3	C2	1.0°	0.1°
C4	C5	C6	H2	179.2°	180.0°
C5	C4	C3	H13	179.0°	180.0°
C6	C5	C4	C3	0.1°	0.1°
C5	C6	C1	H2	180.0°	179.9°
C5	C6	C1	C2	0.9°	0.1°
C5	C6	C1	O	178.1°	179.9°
C4	C3	C2	H13	180.0°	180.0°
C4	C3	C2	C1	0.9°	0.1°
C3	C4	C5	H1	179.9°	180.0°
C4	C3	C2	H14	179.1°	180.0°
C6	C1	C2	C3	0.0°	0.1°
C6	C1	C2	O	179.0°	180.0°
C6	C1	O	C	1.8°	180.0°
C1	C6	C5	H1	179.2°	180.0°
C6	C1	C2	H14	180.0°	180.0°
C3	C2	C1	H14	180.0°	179.9°
C3	C2	C1	O	179.0°	179.9°
C2	C1	O	C	179.2°	0.0°
C2	C1	C6	H2	179.1°	180.0°
C1	C2	C3	H13	179.1°	180.0°
O	C1	C6	H2	1.9°	0.0°
O	C1	C2	H14	1.0°	0.0°
C1	O	C	H15	180.0°	180.0°
C1	O	C	H16	60.0°	60.0°
C1	O	C	H17	60.0°	60.0°
O	C	H15	H16	120.0°	120.0°
O	C	H15	H17	120.0°	120.0°
O	C	H16	H17	120.0°	120.0°
H1	C5	C6	H2	0.8°	0.1°
H5	C10	C11	H18	1.7°	0.0°
H5	C10	C9	H19	0.7°	0.2°
H9	C17	C18	H12	0.5°	0.1°
H10	C20	C19	H11	0.7°	0.0°
H11	C19	C18	H12	0.4°	0.0°
H13	C3	C2	H14	0.9°	0.1°
H15	C	H16	H17	120.0°	120.0°

Release date:	2023-11-08
Definition date:	2023-08-17
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GG7