EQF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C6	doub	1.21Å	1.21Å
F1	C12	sing	1.40Å	1.35Å
F3	C12	sing	1.40Å	1.33Å
C3	C2	doub	1.39Å	1.41Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C12	C2	sing	1.51Å	1.51Å
C12	F2	sing	1.40Å	1.30Å
C2	C1	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.39Å	1.39Å	Aromatic
C6	N3	sing	1.34Å	1.32Å
C6	C7	sing	1.51Å	1.50Å
C10	C7	sing	1.53Å	1.53Å
C5	N1	sing	1.32Å	1.35Å	Aromatic
C5	N2	sing	1.39Å	1.35Å
C1	N1	doub	1.32Å	1.34Å	Aromatic
C1	CL	sing	1.74Å	1.80Å
N2	N3	sing	1.40Å	1.42Å
N3	C9	sing	1.34Å	1.33Å
C7	C8	sing	1.54Å	1.55Å
C9	C8	sing	1.51Å	1.51Å
C9	O1	doub	1.21Å	1.22Å
C8	C11	sing	1.53Å	1.54Å
C3	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
N2	H3	sing	0.97Å	1.00Å
C8	H4	sing	1.09Å	1.10Å
C11	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C6	N3	124.7°	125.4°
O2	C6	C7	124.2°	125.4°
F1	C12	F3	114.3°	109.5°
F1	C12	C2	115.0°	109.5°
F1	C12	F2	106.4°	109.5°
F3	C12	C2	110.2°	109.5°
F3	C12	F2	106.0°	109.5°
C2	C3	C4	119.1°	118.5°
C3	C2	C12	121.0°	120.3°
C3	C2	C1	120.5°	119.3°
C2	C3	H1	120.4°	120.8°
C3	C4	C5	118.1°	119.1°
C4	C3	H1	120.5°	120.7°
C3	C4	H2	120.9°	120.5°
C2	C12	F2	104.0°	109.5°
C12	C2	C1	118.6°	120.3°
C2	C1	N1	118.8°	120.8°
C2	C1	CL	124.0°	119.6°
C4	C5	N1	121.6°	120.6°
C4	C5	N2	122.1°	119.7°
C5	C4	H2	120.9°	120.4°
N3	C6	C7	111.1°	109.2°
C6	N3	N2	122.9°	122.7°
C6	N3	C9	113.0°	114.5°
C6	C7	C10	111.8°	110.6°
C6	C7	C8	102.6°	103.5°
C6	C7	H8	108.3°	110.8°
C10	C7	C8	118.0°	110.6°
C10	C7	H8	107.9°	110.6°
C7	C10	H9	109.5°	109.5°
C7	C10	H10	109.5°	109.5°
C7	C10	H11	109.5°	109.5°
N1	C5	N2	116.3°	119.7°
C5	N1	C1	122.0°	121.6°
C5	N2	N3	116.7°	120.0°
C5	N2	H3	107.6°	120.0°
N1	C1	CL	117.2°	119.6°
N2	N3	C9	124.2°	122.8°
N3	N2	H3	107.6°	120.0°
N3	C9	C8	110.6°	109.2°
N3	C9	O1	125.5°	125.4°
C7	C8	C9	102.5°	103.6°
C7	C8	C11	117.8°	110.6°
C7	C8	H4	108.9°	110.7°
C8	C7	H8	107.7°	110.6°
C8	C9	O1	123.9°	125.3°
C9	C8	C11	109.0°	110.6°
C9	C8	H4	109.3°	110.6°
C11	C8	H4	109.0°	110.6°
C8	C11	H5	109.5°	109.5°
C8	C11	H6	109.5°	109.5°
C8	C11	H7	109.4°	109.4°
H5	C11	H6	109.5°	109.5°
H5	C11	H7	109.5°	109.5°
H6	C11	H7	109.5°	109.4°
H9	C10	H10	109.5°	109.5°
H9	C10	H11	109.5°	109.5°
H10	C10	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C6	N3	C7	179.9°	179.9°
O2	C6	C7	C10	48.3°	61.2°
O2	C6	N3	N2	1.8°	0.0°
O2	C6	N3	C9	177.5°	179.7°
O2	C6	C7	C8	175.7°	179.8°
O2	C6	C7	H8	70.6°	61.7°
F1	C12	F3	C2	131.3°	120.0°
F1	C12	F3	F2	116.8°	120.0°
F1	C12	C2	C3	135.4°	120.2°
F1	C12	C2	F2	115.8°	120.0°
F1	C12	C2	C1	46.6°	60.0°
F3	C12	C2	C3	4.4°	0.2°
F3	C12	C2	F2	113.2°	120.0°
F3	C12	C2	C1	177.6°	180.0°
C2	C3	C4	H1	180.0°	179.8°
C3	C2	C12	C1	178.0°	179.8°
C3	C2	C12	F2	108.8°	119.8°
C2	C3	C4	C5	0.5°	0.1°
C3	C2	C1	N1	1.1°	0.2°
C3	C2	C1	CL	179.2°	179.8°
C2	C3	C4	H2	179.6°	179.9°
C4	C3	C2	C12	179.4°	180.0°
C4	C3	C2	C1	1.4°	0.2°
C3	C4	C5	H2	180.0°	179.9°
C3	C4	C5	N1	0.9°	0.4°
C3	C4	C5	N2	179.4°	180.0°
C12	C2	C1	N1	179.1°	180.0°
C12	C2	C1	CL	2.8°	0.0°
C12	C2	C3	H1	0.6°	0.1°
F2	C12	C2	C1	69.2°	60.0°
C2	C1	N1	C5	0.3°	0.1°
C2	C1	N1	CL	178.2°	180.0°
C1	C2	C3	H1	178.5°	179.6°
C4	C5	N1	N2	178.6°	179.6°
C4	C5	N1	C1	1.3°	0.4°
C4	C5	N2	N3	169.8°	179.9°
C5	C4	C3	H1	179.5°	179.9°
C4	C5	N2	H3	69.1°	0.0°
N3	C6	C7	C10	131.9°	118.9°
C6	N3	N2	C5	106.0°	75.3°
C6	N3	N2	C9	179.2°	179.7°
N3	C6	C7	C8	4.4°	0.4°
C6	N3	C9	C8	0.5°	0.3°
C6	N3	C9	O1	179.3°	179.7°
C6	N3	N2	H3	15.1°	104.7°
N3	C6	C7	H8	109.3°	118.2°
C6	C7	C10	C8	118.7°	114.1°
C6	C7	C10	H8	119.0°	123.0°
C7	C6	N3	N2	178.1°	179.9°
C7	C6	N3	C9	2.6°	0.4°
C6	C7	C8	H8	114.2°	118.7°
C6	C7	C8	C9	4.3°	0.2°
C6	C7	C8	C11	115.3°	118.3°
C6	C7	C8	H4	120.1°	118.8°
C6	C7	C10	H9	180.0°	54.2°
C6	C7	C10	H10	60.0°	65.9°
C6	C7	C10	H11	60.0°	174.1°
C10	C7	C8	H8	122.4°	122.8°
C10	C7	C8	C9	127.7°	118.7°
C10	C7	C8	C11	8.1°	0.2°
C10	C7	C8	H4	116.5°	122.7°
C7	C10	H9	H10	120.0°	120.0°
C7	C10	H9	H11	120.0°	120.0°
C7	C10	H10	H11	120.0°	120.0°
C5	N1	C1	CL	177.9°	179.9°
N1	C5	N2	N3	8.8°	0.3°
N1	C5	C4	H2	179.1°	179.6°
N1	C5	N2	H3	112.3°	179.6°
N2	C5	N1	C1	179.9°	180.0°
C5	N2	N3	H3	121.0°	180.0°
C5	N2	N3	C9	73.3°	105.0°
N2	C5	C4	H2	0.6°	0.0°
N2	N3	C9	C8	178.8°	180.0°
N2	N3	C9	O1	1.4°	0.0°
N3	C9	C8	C7	3.3°	0.0°
N3	C9	C8	O1	179.9°	180.0°
N3	C9	C8	C11	122.3°	118.5°
C9	N3	N2	H3	165.7°	75.0°
N3	C9	C8	H4	118.7°	118.7°
C7	C8	C9	C11	125.6°	118.5°
C7	C8	C9	H4	115.4°	118.7°
C7	C8	C9	O1	176.6°	180.0°
C7	C8	C11	H4	124.6°	123.0°
C7	C8	C11	H5	180.0°	55.6°
C7	C8	C11	H6	60.0°	64.4°
C7	C8	C11	H7	60.0°	175.7°
C8	C7	C10	H9	61.3°	59.9°
C8	C7	C10	H10	58.7°	180.0°
C8	C7	C10	H11	178.7°	60.0°
C9	C8	C11	H4	119.3°	122.9°
C9	C8	C11	H5	63.8°	58.6°
C9	C8	C11	H6	56.2°	178.6°
C9	C8	C11	H7	176.1°	61.5°
C9	C8	C7	H8	109.9°	118.5°
O1	C9	C8	C11	57.8°	61.5°
O1	C9	C8	H4	61.2°	61.4°
C8	C11	H5	H6	120.0°	120.0°
C8	C11	H5	H7	120.0°	120.0°
C8	C11	H6	H7	120.0°	119.9°
C11	C8	C7	H8	130.5°	123.0°
H1	C3	C4	H2	0.4°	0.1°
H4	C8	C11	H5	55.4°	178.6°
H4	C8	C11	H6	175.4°	58.6°
H4	C8	C11	H7	64.6°	61.4°
H4	C8	C7	H8	5.9°	0.1°
H5	C11	H6	H7	120.0°	120.0°
H8	C7	C10	H9	61.0°	177.2°
H8	C7	C10	H10	179.0°	57.2°
H8	C7	C10	H11	59.0°	62.8°
H9	C10	H10	H11	120.0°	120.0°

Release date:	2021-06-23
Definition date:	2020-01-21
Last modified:	2021-06-18
Release status:	REL
Processing site:	PDBJ
Derived from:	6LQ9