QKR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C7	doub	1.36Å	1.36Å	Aromatic
C6	C5	sing	1.40Å	1.42Å	Aromatic
C7	C8	sing	1.39Å	1.39Å	Aromatic
C4	N1	doub	1.31Å	1.32Å	Aromatic
C4	C5	sing	1.41Å	1.41Å	Aromatic
N1	C3	sing	1.32Å	1.33Å	Aromatic
C5	C10	doub	1.42Å	1.42Å	Aromatic
C8	C9	doub	1.36Å	1.37Å	Aromatic
C3	C2	doub	1.38Å	1.39Å	Aromatic
C10	C9	sing	1.40Å	1.42Å	Aromatic
C10	C2	sing	1.41Å	1.44Å	Aromatic
C2	N	sing	1.40Å	1.40Å
N	C1	sing	1.35Å	1.34Å
F	C	sing	1.40Å	1.36Å
F1	C	sing	1.40Å	1.36Å
C1	C	sing	1.51Å	1.55Å
C1	O	doub	1.21Å	1.23Å
C	C11	sing	1.51Å	1.51Å
C11	C16	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C16	C15	sing	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.38Å	Aromatic
C15	CL1	sing	1.74Å	1.74Å
C15	C14	doub	1.39Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C14	CL	sing	1.74Å	1.73Å
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.08Å	1.08Å
N	H8	sing	0.97Å	1.00Å
C9	H9	sing	1.08Å	1.08Å
C3	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C6	C5	120.5°	119.5°
C6	C7	C8	120.6°	121.1°
C7	C6	H2	119.7°	120.3°
C6	C7	H3	119.7°	119.5°
C6	C5	C4	122.9°	122.0°
C6	C5	C10	119.3°	119.3°
C5	C6	H2	119.8°	120.2°
C7	C8	C9	120.7°	121.0°
C8	C7	H3	119.7°	119.5°
C7	C8	H4	119.6°	119.5°
N1	C4	C5	124.3°	120.2°
C4	N1	C3	117.5°	122.9°
N1	C4	H1	117.8°	119.9°
C4	C5	C10	117.6°	118.7°
C5	C4	H1	117.8°	119.9°
N1	C3	C2	125.5°	121.6°
N1	C3	H10	117.3°	119.2°
C5	C10	C9	117.8°	119.6°
C5	C10	C2	118.0°	118.2°
C8	C9	C10	121.1°	119.5°
C9	C8	H4	119.7°	119.6°
C8	C9	H9	119.5°	120.2°
C3	C2	C10	116.9°	118.4°
C3	C2	N	117.8°	120.8°
C2	C3	H10	117.2°	119.2°
C9	C10	C2	123.9°	122.2°
C10	C9	H9	119.5°	120.3°
C10	C2	N	122.4°	120.8°
C2	N	C1	133.7°	120.0°
C2	N	H8	113.1°	120.1°
N	C1	C	115.3°	120.0°
N	C1	O	121.8°	120.0°
C1	N	H8	113.1°	120.0°
F	C	F1	105.7°	109.5°
F	C	C1	110.7°	109.5°
F	C	C11	109.6°	109.5°
F1	C	C1	109.7°	109.4°
F1	C	C11	109.7°	109.5°
C	C1	O	122.6°	120.0°
C1	C	C11	111.3°	109.5°
C	C11	C16	119.9°	120.0°
C	C11	C12	120.4°	120.0°
C16	C11	C12	119.7°	120.1°
C11	C16	C15	119.6°	120.0°
C11	C16	H7	120.2°	120.0°
C11	C12	C13	120.5°	120.1°
C11	C12	H6	119.8°	120.0°
C16	C15	CL1	118.6°	120.0°
C16	C15	C14	120.4°	119.9°
C15	C16	H7	120.2°	120.0°
C12	C13	C14	119.9°	120.0°
C12	C13	H5	120.0°	120.1°
C13	C12	H6	119.7°	120.0°
CL1	C15	C14	121.0°	120.0°
C15	C14	C13	119.9°	120.0°
C15	C14	CL	121.2°	120.0°
C13	C14	CL	118.9°	120.0°
C14	C13	H5	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C6	C5	H2	180.0°	179.9°
C6	C7	C8	H3	180.0°	179.9°
C7	C6	C5	C4	175.5°	180.0°
C7	C6	C5	C10	1.0°	0.0°
C6	C7	C8	C9	0.3°	0.0°
C6	C7	C8	H4	179.7°	180.0°
C5	C6	C7	C8	0.6°	0.0°
C6	C5	C4	N1	174.4°	180.0°
C6	C5	C4	C10	176.5°	180.0°
C6	C5	C10	C9	0.5°	0.1°
C6	C5	C10	C2	175.1°	180.0°
C6	C5	C4	H1	5.6°	0.0°
C5	C6	C7	H3	179.4°	179.9°
C7	C8	C9	H4	180.0°	180.0°
C7	C8	C9	C10	0.7°	0.0°
C8	C7	C6	H2	179.4°	179.9°
C7	C8	C9	H9	179.3°	180.0°
N1	C4	C5	H1	180.0°	180.0°
N1	C4	C5	C10	2.1°	0.1°
C4	N1	C3	C2	2.9°	0.1°
C4	N1	C3	H10	177.1°	180.0°
C5	C4	N1	C3	0.0°	0.0°
C4	C5	C10	C9	176.1°	180.0°
C4	C5	C10	C2	1.5°	0.0°
C4	C5	C6	H2	4.5°	0.1°
N1	C3	C2	H10	180.0°	179.9°
N1	C3	C2	C10	3.3°	0.1°
N1	C3	C2	N	158.0°	180.0°
C3	N1	C4	H1	180.0°	180.0°
C5	C10	C9	C8	0.3°	0.0°
C5	C10	C2	C3	0.9°	0.1°
C5	C10	C9	C2	174.3°	180.0°
C5	C10	C2	N	159.5°	180.0°
C10	C5	C4	H1	177.9°	180.0°
C10	C5	C6	H2	179.0°	179.9°
C5	C10	C9	H9	179.7°	179.9°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C2	174.0°	180.0°
C9	C8	C7	H3	179.7°	179.9°
C3	C2	C10	C9	173.3°	179.9°
C3	C2	C10	N	160.4°	179.9°
C3	C2	N	C1	115.7°	24.8°
C3	C2	N	H8	64.3°	155.2°
C9	C10	C2	N	26.3°	0.0°
C10	C9	C8	H4	179.3°	180.0°
C10	C2	N	C1	44.5°	155.3°
C10	C2	N	H8	135.5°	24.7°
C2	C10	C9	H9	6.0°	0.0°
C10	C2	C3	H10	176.7°	180.0°
C2	N	C1	H8	180.0°	180.0°
C2	N	C1	C	157.0°	174.5°
C2	N	C1	O	28.3°	5.6°
N	C2	C3	H10	22.0°	0.0°
N	C1	C	F	21.2°	85.0°
N	C1	C	F1	95.0°	35.0°
N	C1	C	O	174.6°	179.9°
N	C1	C	C11	143.4°	155.0°
F	C	F1	C1	119.4°	120.0°
F	C	F1	C11	118.0°	120.0°
F	C	C1	C11	122.1°	120.0°
F	C	C1	O	153.4°	95.0°
F	C	C11	C16	26.6°	30.0°
F	C	C11	C12	154.0°	149.7°
F1	C	C1	C11	121.6°	120.0°
F1	C	C1	O	90.4°	145.1°
F1	C	C11	C16	142.2°	150.0°
F1	C	C11	C12	38.4°	29.7°
C1	C	C11	C16	96.2°	90.0°
C1	C	C11	C12	83.2°	90.3°
C	C1	N	H8	23.0°	5.5°
O	C1	C	C11	31.2°	25.1°
O	C1	N	H8	151.7°	174.4°
C	C11	C16	C12	179.4°	179.7°
C	C11	C16	C15	178.3°	180.0°
C	C11	C12	C13	178.4°	179.7°
C	C11	C12	H6	1.6°	0.3°
C	C11	C16	H7	1.7°	0.0°
C11	C16	C15	H7	180.0°	180.0°
C16	C11	C12	C13	0.9°	0.0°
C11	C16	C15	CL1	177.6°	180.0°
C11	C16	C15	C14	0.5°	0.6°
C16	C11	C12	H6	179.1°	180.0°
C12	C11	C16	C15	1.1°	0.3°
C11	C12	C13	H6	180.0°	180.0°
C11	C12	C13	C14	0.3°	0.1°
C11	C12	C13	H5	179.7°	179.7°
C12	C11	C16	H7	178.9°	179.7°
C16	C15	CL1	C14	178.1°	179.4°
C16	C15	C14	C13	0.2°	0.6°
C16	C15	C14	CL	177.9°	179.5°
C12	C13	C14	C15	0.3°	0.3°
C12	C13	C14	H5	180.0°	179.7°
C12	C13	C14	CL	177.9°	179.7°
CL1	C15	C14	C13	178.3°	180.0°
CL1	C15	C14	CL	0.1°	0.0°
CL1	C15	C16	H7	2.4°	0.0°
C15	C14	C13	CL	178.2°	179.9°
C15	C14	C13	H5	179.7°	180.0°
C14	C15	C16	H7	179.5°	179.4°
C14	C13	C12	H6	179.8°	180.0°
CL	C14	C13	H5	2.1°	0.1°
H2	C6	C7	H3	0.6°	0.0°
H3	C7	C8	H4	0.3°	0.1°
H4	C8	C9	H9	0.8°	0.0°
H5	C13	C12	H6	0.2°	0.3°

Release date:	2023-11-08
Definition date:	2023-08-18
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GJ8