QXF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N4	N3	sing	1.37Å	1.42Å
O1	C13	doub	1.22Å	1.24Å
C13	N3	sing	1.35Å	1.33Å
C13	C11	sing	1.48Å	1.48Å
C10	C11	doub	1.40Å	1.39Å	Aromatic
C10	C9	sing	1.38Å	1.37Å	Aromatic
C11	C12	sing	1.40Å	1.39Å	Aromatic
C9	C8	doub	1.38Å	1.38Å	Aromatic
O3	S1	doub	1.42Å	1.43Å
C12	N2	doub	1.32Å	1.34Å	Aromatic
CL1	C1	sing	1.74Å	1.73Å
O2	S1	doub	1.42Å	1.43Å
C8	N2	sing	1.32Å	1.34Å	Aromatic
C8	C7	sing	1.51Å	1.50Å
C6	C1	doub	1.38Å	1.40Å	Aromatic
C6	C5	sing	1.39Å	1.39Å	Aromatic
S1	N1	sing	1.66Å	1.62Å
S1	C14	sing	1.81Å	1.71Å
N1	C7	sing	1.46Å	1.46Å
N1	C5	sing	1.40Å	1.41Å
C1	C2	sing	1.38Å	1.38Å	Aromatic
C5	C4	doub	1.39Å	1.39Å	Aromatic
C2	C3	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.38Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
N3	H10	sing	0.97Å	1.00Å
N4	H11	sing	1.01Å	1.00Å
N4	H12	sing	1.01Å	1.00Å
C14	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C14	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N4	N3	C13	119.3°	120.0°
N4	N3	H10	120.4°	120.0°
N3	N4	H11	109.5°	111.0°
N3	N4	H12	109.5°	111.0°
O1	C13	N3	120.7°	120.0°
O1	C13	C11	122.1°	120.0°
N3	C13	C11	117.0°	120.0°
C13	N3	H10	120.3°	120.0°
C13	C11	C10	119.3°	120.6°
C13	C11	C12	122.9°	120.6°
C11	C10	C9	120.6°	118.3°
C10	C11	C12	117.9°	118.9°
C11	C10	H8	119.7°	120.9°
C10	C9	C8	117.9°	119.3°
C10	C9	H7	121.0°	120.4°
C9	C10	H8	119.7°	120.8°
C11	C12	N2	122.0°	120.6°
C11	C12	H9	119.0°	119.7°
C9	C8	N2	123.0°	121.1°
C9	C8	C7	120.9°	119.4°
C8	C9	H7	121.1°	120.4°
O3	S1	O2	119.6°	121.0°
O3	S1	N1	108.3°	104.3°
O3	S1	C14	108.7°	110.6°
C12	N2	C8	118.7°	121.9°
N2	C12	H9	119.0°	119.7°
CL1	C1	C6	117.9°	120.0°
CL1	C1	C2	119.0°	120.0°
O2	S1	N1	109.3°	104.3°
O2	S1	C14	107.7°	110.5°
N2	C8	C7	116.2°	119.5°
C8	C7	N1	116.0°	109.5°
C8	C7	H5	107.8°	109.5°
C8	C7	H6	107.8°	109.4°
C1	C6	C5	117.7°	119.9°
C6	C1	C2	123.2°	120.1°
C1	C6	H4	121.1°	120.0°
C6	C5	N1	122.5°	120.1°
C6	C5	C4	119.6°	119.8°
C5	C6	H4	121.2°	120.0°
N1	S1	C14	101.8°	104.5°
S1	N1	C7	116.3°	120.0°
S1	N1	C5	121.1°	120.0°
S1	C14	H13	109.5°	109.5°
S1	C14	H14	109.5°	109.5°
S1	C14	H15	109.5°	109.4°
C7	N1	C5	119.5°	120.0°
N1	C7	H5	107.8°	109.4°
N1	C7	H6	107.8°	109.5°
N1	C5	C4	117.9°	120.1°
C1	C2	C3	118.1°	120.1°
C1	C2	H1	121.0°	120.0°
C5	C4	C3	120.9°	120.0°
C5	C4	H3	119.5°	120.0°
C2	C3	C4	120.5°	120.1°
C3	C2	H1	121.0°	119.9°
C2	C3	H2	119.8°	120.0°
C4	C3	H2	119.8°	119.9°
C3	C4	H3	119.5°	120.0°
H5	C7	H6	109.5°	109.5°
H11	N4	H12	109.5°	111.1°
H13	C14	H14	109.5°	109.5°
H13	C14	H15	109.4°	109.5°
H14	C14	H15	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N4	N3	C13	O1	3.2°	0.0°
N4	N3	C13	H10	180.0°	179.9°
N4	N3	C13	C11	172.1°	180.0°
N3	N4	H11	H12	120.1°	124.0°
O1	C13	N3	C11	175.2°	180.0°
O1	C13	C11	C10	32.7°	0.0°
O1	C13	C11	C12	147.9°	180.0°
O1	C13	N3	H10	176.8°	180.0°
N3	C13	C11	C10	142.5°	180.0°
N3	C13	C11	C12	37.0°	0.0°
C13	N3	N4	H11	180.0°	56.0°
C13	N3	N4	H12	60.0°	180.0°
C13	C11	C10	C12	179.5°	180.0°
C13	C11	C10	C9	178.5°	180.0°
C13	C11	C12	N2	179.9°	180.0°
C13	C11	C10	H8	1.5°	0.0°
C13	C11	C12	H9	0.1°	0.0°
C11	C13	N3	H10	7.9°	0.0°
C11	C10	C9	H8	180.0°	180.0°
C11	C10	C9	C8	0.5°	0.0°
C10	C11	C12	N2	0.6°	0.1°
C11	C10	C9	H7	179.4°	180.0°
C10	C11	C12	H9	179.4°	180.0°
C9	C10	C11	C12	1.0°	0.0°
C10	C9	C8	H7	180.0°	180.0°
C10	C9	C8	N2	1.7°	0.0°
C10	C9	C8	C7	179.0°	179.7°
C11	C12	N2	H9	180.0°	179.9°
C11	C12	N2	C8	2.7°	0.1°
C12	C11	C10	H8	179.0°	180.0°
C9	C8	N2	C12	3.3°	0.1°
C9	C8	N2	C7	179.4°	179.7°
C9	C8	C7	N1	22.0°	94.9°
C9	C8	C7	H5	142.9°	25.1°
C9	C8	C7	H6	99.0°	145.1°
C8	C9	C10	H8	179.5°	180.0°
O3	S1	O2	N1	125.7°	116.7°
O3	S1	O2	C14	124.6°	131.5°
O3	S1	N1	C14	114.4°	116.1°
O3	S1	N1	C7	38.2°	29.9°
O3	S1	N1	C5	162.0°	150.2°
O3	S1	C14	H13	180.0°	163.2°
O3	S1	C14	H14	60.0°	76.7°
O3	S1	C14	H15	60.0°	43.3°
C12	N2	C8	C7	177.4°	179.8°
CL1	C1	C6	C2	178.3°	179.8°
CL1	C1	C6	C5	178.6°	179.7°
CL1	C1	C2	C3	177.9°	179.9°
CL1	C1	C2	H1	2.1°	0.0°
CL1	C1	C6	H4	1.4°	0.1°
O2	S1	N1	C14	113.7°	116.1°
O2	S1	N1	C7	170.1°	157.7°
O2	S1	N1	C5	30.1°	22.3°
O2	S1	C14	H13	49.1°	60.0°
O2	S1	C14	H14	169.1°	60.0°
O2	S1	C14	H15	70.9°	180.0°
N2	C8	C7	N1	157.4°	85.4°
N2	C8	C7	H5	36.4°	154.6°
N2	C8	C7	H6	81.7°	34.6°
N2	C8	C9	H7	178.3°	179.9°
C8	N2	C12	H9	177.3°	180.0°
C8	C7	N1	S1	117.8°	95.9°
C8	C7	N1	H5	120.9°	120.0°
C8	C7	N1	H6	121.0°	120.0°
C8	C7	N1	C5	82.1°	84.1°
C8	C7	H5	H6	117.0°	120.0°
C7	C8	C9	H7	1.0°	0.2°
C1	C6	C5	H4	180.0°	179.8°
C1	C6	C5	N1	179.3°	179.8°
C1	C6	C5	C4	2.0°	0.5°
C6	C1	C2	C3	0.3°	0.3°
C6	C1	C2	H1	179.7°	179.8°
C6	C5	N1	S1	72.8°	121.2°
C6	C5	N1	C7	128.1°	58.9°
C6	C5	N1	C4	177.4°	179.7°
C5	C6	C1	C2	0.4°	0.5°
C6	C5	C4	C3	3.0°	0.3°
C6	C5	C4	H3	177.0°	179.8°
S1	N1	C7	C5	160.1°	180.0°
S1	N1	C5	C4	104.6°	58.5°
S1	N1	C7	H5	121.3°	24.2°
S1	N1	C7	H6	3.2°	144.1°
N1	S1	C14	H13	65.8°	51.6°
N1	S1	C14	H14	54.2°	171.6°
N1	S1	C14	H15	174.2°	68.4°
C14	S1	N1	C7	76.2°	86.2°
C14	S1	N1	C5	83.5°	93.7°
S1	C14	H13	H14	120.0°	120.0°
S1	C14	H13	H15	120.0°	120.0°
S1	C14	H14	H15	120.0°	120.0°
C7	N1	C5	C4	54.5°	121.4°
N1	C7	H5	H6	117.1°	120.0°
N1	C5	C4	C3	179.5°	180.0°
N1	C5	C4	H3	0.5°	0.1°
N1	C5	C6	H4	0.6°	0.0°
C5	N1	C7	H5	38.8°	155.9°
C5	N1	C7	H6	157.0°	35.9°
C1	C2	C3	H1	180.0°	179.9°
C1	C2	C3	C4	0.6°	0.1°
C1	C2	C3	H2	179.4°	180.0°
C2	C1	C6	H4	179.6°	179.7°
C5	C4	C3	C2	2.3°	0.1°
C5	C4	C3	H3	180.0°	179.9°
C5	C4	C3	H2	177.8°	180.0°
C4	C5	C6	H4	178.0°	179.7°
C2	C3	C4	H2	180.0°	179.9°
C2	C3	C4	H3	177.7°	180.0°
C4	C3	C2	H1	179.4°	180.0°
H1	C2	C3	H2	0.6°	0.0°
H2	C3	C4	H3	2.2°	0.1°
H7	C9	C10	H8	0.6°	0.0°
H10	N3	N4	H11	0.0°	124.0°
H10	N3	N4	H12	120.0°	0.0°
H13	C14	H14	H15	120.0°	120.0°

Release date:	2023-09-06
Definition date:	2022-11-16
Last modified:	2023-09-01
Release status:	REL
Processing site:	PDBE
Derived from:	8BJK