QFX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	N4	sing	1.29Å	1.40Å	Aromatic
N3	C4	doub	1.32Å	1.32Å	Aromatic
N4	C5	doub	1.31Å	1.35Å	Aromatic
C4	C3	sing	1.41Å	1.41Å	Aromatic
C4	N2	sing	1.37Å	1.39Å	Aromatic
C3	C2	doub	1.36Å	1.35Å	Aromatic
C5	N2	sing	1.35Å	1.36Å	Aromatic
C5	CL1	sing	1.74Å	1.71Å
N2	N1	sing	1.40Å	1.38Å	Aromatic
C2	C1	sing	1.41Å	1.42Å	Aromatic
N1	C1	doub	1.31Å	1.35Å	Aromatic
C1	O1	sing	1.36Å	1.38Å
C11	C10	doub	1.38Å	1.39Å	Aromatic
C11	C6	sing	1.39Å	1.39Å	Aromatic
O1	C6	sing	1.36Å	1.41Å
C10	C9	sing	1.38Å	1.38Å	Aromatic
C6	C7	doub	1.40Å	1.40Å	Aromatic
C9	C8	doub	1.38Å	1.38Å	Aromatic
C7	C8	sing	1.39Å	1.40Å	Aromatic
C7	C12	sing	1.48Å	1.49Å
C12	C17	doub	1.39Å	1.40Å	Aromatic
C12	C13	sing	1.39Å	1.39Å	Aromatic
C17	C16	sing	1.38Å	1.38Å	Aromatic
C13	C14	doub	1.38Å	1.38Å	Aromatic
C16	C15	doub	1.38Å	1.38Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C8	H3	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C15	H9	sing	1.08Å	1.08Å
C17	H11	sing	1.08Å	1.08Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
C16	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N4	N3	C4	107.2°	109.3°
N3	N4	C5	108.3°	110.2°
N3	C4	C3	133.1°	133.8°
N3	C4	N2	109.1°	106.8°
N4	C5	N2	108.0°	107.6°
N4	C5	CL1	128.6°	126.2°
C3	C4	N2	117.8°	119.3°
C4	C3	C2	118.9°	119.1°
C4	C3	H2	120.5°	120.5°
C4	N2	C5	107.5°	106.0°
C4	N2	N1	126.6°	120.1°
C3	C2	C1	117.9°	120.2°
C3	C2	H1	121.0°	119.9°
C2	C3	H2	120.6°	120.5°
N2	C5	CL1	123.4°	126.1°
C5	N2	N1	125.8°	133.9°
N2	N1	C1	111.4°	120.5°
C2	C1	N1	127.2°	120.9°
C2	C1	O1	115.5°	119.6°
C1	C2	H1	121.1°	119.9°
N1	C1	O1	116.7°	119.6°
C1	O1	C6	118.1°	118.0°
C10	C11	C6	119.0°	120.0°
C11	C10	C9	120.4°	120.3°
C11	C10	H5	119.8°	119.8°
C10	C11	H6	120.5°	120.0°
C11	C6	O1	118.8°	120.1°
C11	C6	C7	121.7°	119.8°
C6	C11	H6	120.5°	120.0°
O1	C6	C7	119.5°	120.1°
C10	C9	C8	120.4°	120.2°
C9	C10	H5	119.8°	119.8°
C10	C9	H4	119.8°	119.9°
C6	C7	C8	117.9°	119.7°
C6	C7	C12	123.0°	120.2°
C9	C8	C7	120.6°	119.9°
C9	C8	H3	119.7°	120.0°
C8	C9	H4	119.8°	119.9°
C8	C7	C12	119.2°	120.1°
C7	C8	H3	119.7°	120.1°
C7	C12	C17	120.9°	120.1°
C7	C12	C13	120.8°	120.2°
C17	C12	C13	118.3°	119.7°
C12	C17	C16	120.6°	119.9°
C12	C17	H11	119.7°	120.0°
C12	C13	C14	120.6°	119.9°
C12	C13	H7	119.7°	120.0°
C17	C16	C15	120.4°	120.1°
C16	C17	H11	119.7°	120.1°
C17	C16	H10	119.8°	120.0°
C13	C14	C15	120.4°	120.1°
C14	C13	H7	119.7°	120.0°
C13	C14	H8	119.8°	120.0°
C16	C15	C14	119.7°	120.3°
C16	C15	H9	120.2°	119.9°
C15	C16	H10	119.8°	119.9°
C14	C15	H9	120.1°	119.8°
C15	C14	H8	119.8°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N4	N3	C4	C3	178.5°	180.0°
N4	N3	C4	N2	1.0°	0.0°
N3	N4	C5	N2	0.3°	0.0°
N3	N4	C5	CL1	178.2°	180.0°
C4	N3	N4	C5	0.5°	0.0°
N3	C4	C3	N2	177.3°	180.0°
N3	C4	C3	C2	174.3°	180.0°
N3	C4	N2	C5	1.2°	0.0°
N3	C4	N2	N1	174.7°	180.0°
N3	C4	C3	H2	5.7°	0.0°
N4	C5	N2	C4	0.9°	0.0°
N4	C5	N2	CL1	178.0°	180.0°
N4	C5	N2	N1	175.0°	180.0°
C4	C3	C2	H2	180.0°	180.0°
C3	C4	N2	C5	179.1°	180.0°
C3	C4	N2	N1	3.2°	0.0°
C4	C3	C2	C1	0.5°	0.0°
C4	C3	C2	H1	179.5°	180.0°
N2	C4	C3	C2	3.0°	0.0°
C4	N2	C5	N1	175.9°	180.0°
C4	N2	C5	CL1	178.9°	180.0°
C4	N2	N1	C1	0.5°	0.0°
N2	C4	C3	H2	177.0°	180.0°
C3	C2	C1	H1	180.0°	180.0°
C3	C2	C1	N1	4.8°	0.0°
C3	C2	C1	O1	166.4°	180.0°
C5	N2	N1	C1	174.7°	180.0°
CL1	C5	N2	N1	3.0°	0.1°
N2	N1	C1	C2	4.6°	0.0°
N2	N1	C1	O1	166.5°	180.0°
C2	C1	N1	O1	171.2°	179.9°
C2	C1	O1	C6	168.1°	175.1°
C1	C2	C3	H2	179.5°	180.0°
N1	C1	O1	C6	19.7°	5.0°
N1	C1	C2	H1	175.1°	180.0°
C1	O1	C6	C11	73.2°	94.0°
C1	O1	C6	C7	107.7°	86.2°
O1	C1	C2	H1	13.6°	0.0°
C10	C11	C6	H6	180.0°	179.5°
C10	C11	C6	O1	179.2°	179.7°
C11	C10	C9	H5	180.0°	179.7°
C10	C11	C6	C7	0.1°	0.5°
C11	C10	C9	C8	0.6°	0.3°
C11	C10	C9	H4	179.4°	180.0°
C11	C6	O1	C7	179.2°	179.8°
C6	C11	C10	C9	0.5°	0.5°
C11	C6	C7	C8	0.3°	0.2°
C11	C6	C7	C12	178.4°	179.7°
C6	C11	C10	H5	179.5°	179.8°
O1	C6	C7	C8	178.8°	180.0°
O1	C6	C7	C12	0.7°	0.1°
O1	C6	C11	H6	0.7°	0.2°
C10	C9	C8	H4	180.0°	179.8°
C10	C9	C8	C7	0.2°	0.0°
C10	C9	C8	H3	179.8°	180.0°
C9	C10	C11	H6	179.4°	180.0°
C6	C7	C8	C9	0.3°	0.0°
C6	C7	C8	C12	178.2°	179.9°
C6	C7	C12	C17	47.0°	130.0°
C6	C7	C12	C13	136.1°	49.9°
C6	C7	C8	H3	179.8°	180.0°
C7	C6	C11	H6	179.9°	180.0°
C9	C8	C7	H3	180.0°	180.0°
C9	C8	C7	C12	178.5°	180.0°
C8	C9	C10	H5	179.4°	179.9°
C8	C7	C12	C17	131.1°	50.1°
C8	C7	C12	C13	45.8°	130.0°
C7	C8	C9	H4	179.9°	179.8°
C7	C12	C17	C13	177.0°	179.9°
C7	C12	C17	C16	176.8°	179.4°
C7	C12	C13	C14	176.2°	180.0°
C12	C7	C8	H3	1.5°	0.1°
C7	C12	C13	H7	3.8°	0.3°
C7	C12	C17	H11	3.2°	0.2°
C12	C17	C16	H11	180.0°	179.2°
C17	C12	C13	C14	0.8°	0.1°
C12	C17	C16	C15	0.3°	0.8°
C17	C12	C13	H7	179.2°	179.7°
C12	C17	C16	H10	179.7°	179.2°
C13	C12	C17	C16	0.2°	0.5°
C12	C13	C14	H7	180.0°	179.7°
C12	C13	C14	C15	0.9°	0.3°
C13	C12	C17	H11	179.8°	179.7°
C12	C13	C14	H8	179.1°	179.7°
C17	C16	C15	H10	180.0°	180.0°
C17	C16	C15	C14	0.1°	0.6°
C17	C16	C15	H9	179.8°	179.4°
C13	C14	C15	C16	0.5°	0.0°
C13	C14	C15	H8	180.0°	180.0°
C13	C14	C15	H9	179.6°	180.0°
C16	C15	C14	H9	180.0°	180.0°
C15	C16	C17	H11	179.7°	180.0°
C16	C15	C14	H8	179.5°	180.0°
C15	C14	C13	H7	179.1°	180.0°
C14	C15	C16	H10	179.9°	179.4°
H3	C8	C9	H4	0.2°	0.2°
H5	C10	C9	H4	0.5°	0.3°
H5	C10	C11	H6	0.5°	0.3°
H7	C13	C14	H8	1.0°	0.0°
H9	C15	C14	H8	0.4°	0.0°
H9	C15	C16	H10	0.2°	0.6°
H11	C17	C16	H10	0.3°	0.0°
H1	C2	C3	H2	0.6°	0.0°

Release date:	2022-12-14
Definition date:	2022-06-09
Last modified:	2022-12-09
Release status:	REL
Processing site:	RCSB
Derived from:	8D8I