QG3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C12	doub	1.36Å	1.37Å	Aromatic
C11	C10	sing	1.40Å	1.42Å	Aromatic
C12	C13	sing	1.39Å	1.39Å	Aromatic
C9	C10	doub	1.40Å	1.42Å	Aromatic
C9	N1	sing	1.31Å	1.33Å	Aromatic
C10	C15	sing	1.42Å	1.42Å	Aromatic
C13	C14	doub	1.36Å	1.37Å	Aromatic
N1	C8	doub	1.32Å	1.34Å	Aromatic
C15	C14	sing	1.40Å	1.42Å	Aromatic
C15	C7	doub	1.41Å	1.43Å	Aromatic
C8	C7	sing	1.38Å	1.40Å	Aromatic
C7	N	sing	1.40Å	1.40Å
N	C6	sing	1.35Å	1.35Å
C6	C5	sing	1.51Å	1.52Å
C6	O	doub	1.21Å	1.23Å
C5	C4	sing	1.51Å	1.51Å
C4	C3	doub	1.38Å	1.39Å	Aromatic
C4	C16	sing	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.39Å	1.37Å	Aromatic
C16	C	doub	1.38Å	1.38Å	Aromatic
C2	F1	sing	1.35Å	1.36Å
C2	C1	doub	1.38Å	1.37Å	Aromatic
C	C1	sing	1.38Å	1.37Å	Aromatic
C	F	sing	1.35Å	1.36Å
C5	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C3	H5	sing	1.08Å	1.08Å
C1	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.08Å	1.08Å
N	H8	sing	0.97Å	1.00Å
C14	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C9	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C11	C10	120.6°	119.5°
C11	C12	C13	120.6°	121.1°
C11	C12	H10	119.7°	119.4°
C12	C11	H11	119.7°	120.2°
C11	C10	C9	123.2°	122.0°
C11	C10	C15	119.1°	119.3°
C10	C11	H11	119.7°	120.2°
C12	C13	C14	120.6°	121.0°
C12	C13	H4	119.7°	119.5°
C13	C12	H10	119.7°	119.5°
C10	C9	N1	124.2°	120.2°
C9	C10	C15	117.7°	118.7°
C10	C9	H12	117.9°	119.9°
C9	N1	C8	117.5°	122.9°
N1	C9	H12	117.9°	119.9°
C10	C15	C14	118.1°	119.6°
C10	C15	C7	118.0°	118.2°
C13	C14	C15	120.9°	119.5°
C14	C13	H4	119.7°	119.5°
C13	C14	H9	119.5°	120.3°
N1	C8	C7	125.0°	121.6°
N1	C8	H3	117.5°	119.2°
C14	C15	C7	123.8°	122.2°
C15	C14	H9	119.6°	120.2°
C15	C7	C8	117.6°	118.5°
C15	C7	N	118.4°	120.8°
C8	C7	N	123.9°	120.7°
C7	C8	H3	117.5°	119.2°
C7	N	C6	127.5°	120.0°
C7	N	H8	116.3°	120.0°
N	C6	C5	114.4°	120.0°
N	C6	O	123.6°	120.0°
C6	N	H8	116.3°	120.1°
C5	C6	O	122.1°	120.0°
C6	C5	C4	111.7°	109.5°
C6	C5	H1	108.9°	109.5°
C6	C5	H2	108.9°	109.4°
C5	C4	C3	120.2°	120.0°
C5	C4	C16	120.4°	120.0°
C4	C5	H1	108.9°	109.6°
C4	C5	H2	108.9°	109.5°
C3	C4	C16	119.3°	120.0°
C4	C3	C2	118.9°	120.0°
C4	C3	H5	120.6°	120.0°
C4	C16	C	118.8°	120.1°
C4	C16	H7	120.6°	120.0°
C3	C2	F1	118.0°	120.0°
C3	C2	C1	123.6°	120.0°
C2	C3	H5	120.6°	120.0°
C16	C	C1	123.5°	120.0°
C16	C	F	118.3°	120.0°
C	C16	H7	120.6°	120.0°
F1	C2	C1	118.3°	120.0°
C2	C1	C	115.9°	119.9°
C2	C1	H6	122.1°	120.0°
C1	C	F	118.2°	120.0°
C	C1	H6	122.1°	120.1°
H1	C5	H2	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C11	C10	H11	180.0°	180.0°
C11	C12	C13	H10	180.0°	179.9°
C12	C11	C10	C9	178.5°	179.9°
C12	C11	C10	C15	0.3°	0.0°
C11	C12	C13	C14	0.3°	0.1°
C11	C12	C13	H4	179.7°	180.0°
C10	C11	C12	C13	0.2°	0.1°
C11	C10	C9	C15	178.3°	180.0°
C11	C10	C9	N1	177.8°	179.9°
C11	C10	C15	C14	0.7°	0.0°
C11	C10	C15	C7	177.4°	179.9°
C10	C11	C12	H10	179.7°	180.0°
C11	C10	C9	H12	2.3°	0.0°
C12	C13	C14	H4	180.0°	179.9°
C12	C13	C14	C15	0.2°	0.0°
C12	C13	C14	H9	179.8°	180.0°
C13	C12	C11	H11	179.8°	179.9°
C10	C9	N1	H12	180.0°	179.9°
C10	C9	N1	C8	0.2°	0.1°
C9	C10	C15	C14	179.1°	180.0°
C9	C10	C15	C7	0.9°	0.1°
C9	C10	C11	H11	1.5°	0.0°
N1	C9	C10	C15	0.5°	0.1°
C9	N1	C8	C7	0.3°	0.1°
C9	N1	C8	H3	179.7°	179.9°
C10	C15	C14	C13	0.7°	0.0°
C10	C15	C14	C7	178.0°	179.9°
C10	C15	C7	C8	1.0°	0.1°
C10	C15	C7	N	174.6°	180.0°
C10	C15	C14	H9	179.3°	180.0°
C15	C10	C11	H11	179.7°	180.0°
C15	C10	C9	H12	179.5°	180.0°
C13	C14	C15	H9	180.0°	180.0°
C13	C14	C15	C7	177.3°	179.9°
C14	C13	C12	H10	179.7°	180.0°
N1	C8	C7	C15	0.7°	0.0°
N1	C8	C7	H3	180.0°	180.0°
N1	C8	C7	N	174.7°	180.0°
C8	N1	C9	H12	179.8°	180.0°
C14	C15	C7	C8	179.1°	180.0°
C14	C15	C7	N	3.4°	0.1°
C15	C14	C13	H4	179.8°	179.9°
C15	C7	C8	N	175.4°	179.9°
C15	C7	N	C6	99.3°	145.5°
C15	C7	C8	H3	179.3°	179.9°
C15	C7	N	H8	80.7°	34.5°
C7	C15	C14	H9	2.7°	0.1°
C8	C7	N	C6	76.1°	34.6°
C8	C7	N	H8	103.9°	145.4°
C7	N	C6	H8	180.0°	180.0°
C7	N	C6	C5	177.4°	175.6°
C7	N	C6	O	2.2°	4.5°
N	C7	C8	H3	5.3°	0.0°
N	C6	C5	O	179.6°	180.0°
N	C6	C5	C4	159.5°	180.0°
N	C6	C5	H1	80.1°	59.9°
N	C6	C5	H2	39.2°	60.0°
C6	C5	C4	H1	120.3°	120.1°
C6	C5	C4	H2	120.4°	119.9°
C6	C5	C4	C3	86.6°	89.9°
C6	C5	C4	C16	91.5°	90.3°
C6	C5	H1	H2	119.0°	119.9°
C5	C6	N	H8	2.6°	4.4°
O	C6	C5	C4	20.1°	0.1°
O	C6	C5	H1	100.3°	120.1°
O	C6	C5	H2	140.4°	120.0°
O	C6	N	H8	177.8°	175.6°
C5	C4	C3	C16	178.2°	179.8°
C5	C4	C3	C2	176.3°	179.7°
C5	C4	C16	C	177.7°	179.7°
C4	C5	H1	H2	119.0°	120.0°
C5	C4	C3	H5	3.7°	0.3°
C5	C4	C16	H7	2.4°	0.2°
C4	C3	C2	H5	180.0°	180.0°
C3	C4	C16	C	0.5°	0.0°
C4	C3	C2	F1	174.1°	179.9°
C4	C3	C2	C1	2.0°	0.0°
C3	C4	C5	H1	153.0°	150.0°
C3	C4	C5	H2	33.7°	30.0°
C3	C4	C16	H7	179.5°	180.0°
C16	C4	C3	C2	1.9°	0.0°
C4	C16	C	H7	180.0°	180.0°
C4	C16	C	C1	1.0°	0.0°
C4	C16	C	F	177.5°	180.0°
C16	C4	C5	H1	28.8°	29.8°
C16	C4	C5	H2	148.1°	149.8°
C16	C4	C3	H5	178.1°	179.9°
C3	C2	F1	C1	176.3°	179.9°
C3	C2	C1	C	0.6°	0.1°
C3	C2	C1	H6	179.4°	180.0°
C16	C	C1	C2	0.9°	0.0°
C16	C	C1	F	178.5°	180.0°
C16	C	C1	H6	179.1°	180.0°
F1	C2	C1	C	175.5°	180.0°
F1	C2	C3	H5	5.9°	0.1°
F1	C2	C1	H6	4.5°	0.1°
C2	C1	C	H6	180.0°	179.9°
C2	C1	C	F	177.5°	180.0°
C1	C2	C3	H5	178.0°	180.0°
C1	C	C16	H7	179.1°	180.0°
F	C	C1	H6	2.5°	0.1°
F	C	C16	H7	2.5°	0.0°
H4	C13	C14	H9	0.2°	0.1°
H4	C13	C12	H10	0.3°	0.1°
H10	C12	C11	H11	0.3°	0.0°

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