QI4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C8	doub	1.36Å	1.37Å	Aromatic
C7	C6	sing	1.40Å	1.42Å	Aromatic
C5	C6	doub	1.40Å	1.42Å	Aromatic
C5	N1	sing	1.31Å	1.33Å	Aromatic
C8	C9	sing	1.39Å	1.39Å	Aromatic
C6	C11	sing	1.42Å	1.42Å	Aromatic
N1	C4	doub	1.32Å	1.34Å	Aromatic
C9	C10	doub	1.36Å	1.37Å	Aromatic
C11	C10	sing	1.40Å	1.42Å	Aromatic
C11	C3	doub	1.41Å	1.43Å	Aromatic
C4	C3	sing	1.38Å	1.39Å	Aromatic
C3	N	sing	1.40Å	1.41Å
N	C2	sing	1.35Å	1.36Å
C	C1	sing	1.53Å	1.54Å
C2	C1	sing	1.51Å	1.54Å
C2	O	doub	1.21Å	1.23Å
C1	C12	sing	1.51Å	1.52Å
C12	C17	doub	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C17	C16	sing	1.38Å	1.38Å	Aromatic
C13	C14	doub	1.38Å	1.38Å	Aromatic
C16	CL1	sing	1.74Å	1.74Å
C16	C15	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C15	CL	sing	1.74Å	1.73Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C17	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
C1	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
N	H13	sing	0.97Å	1.00Å
C9	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C7	C6	120.6°	119.5°
C7	C8	C9	120.6°	121.1°
C8	C7	H3	119.7°	120.3°
C7	C8	H4	119.7°	119.5°
C7	C6	C5	123.4°	122.0°
C7	C6	C11	119.0°	119.3°
C6	C7	H3	119.7°	120.2°
C6	C5	N1	124.3°	120.2°
C5	C6	C11	117.6°	118.7°
C6	C5	H2	117.8°	119.9°
C5	N1	C4	117.6°	122.9°
N1	C5	H2	117.9°	119.9°
C8	C9	C10	120.6°	121.0°
C9	C8	H4	119.7°	119.4°
C8	C9	H14	119.7°	119.5°
C6	C11	C10	118.2°	119.6°
C6	C11	C3	118.0°	118.2°
N1	C4	C3	124.7°	121.6°
N1	C4	H1	117.6°	119.2°
C9	C10	C11	120.9°	119.5°
C9	C10	H5	119.5°	120.2°
C10	C9	H14	119.7°	119.5°
C10	C11	C3	123.8°	122.2°
C11	C10	H5	119.5°	120.3°
C11	C3	C4	117.8°	118.4°
C11	C3	N	118.4°	120.8°
C4	C3	N	123.6°	120.8°
C3	C4	H1	117.6°	119.1°
C3	N	C2	128.0°	120.0°
C3	N	H13	116.0°	120.0°
N	C2	C1	115.7°	120.0°
N	C2	O	122.6°	120.0°
C2	N	H13	116.0°	120.0°
C	C1	C2	122.0°	109.4°
C	C1	C12	110.4°	109.5°
C	C1	H9	104.9°	109.5°
C1	C	H10	109.5°	109.4°
C1	C	H11	109.5°	109.5°
C1	C	H12	109.5°	109.5°
C1	C2	O	121.5°	120.0°
C2	C1	C12	108.2°	109.4°
C2	C1	H9	104.9°	109.5°
C1	C12	C17	119.8°	120.0°
C1	C12	C13	121.3°	120.0°
C12	C1	H9	105.0°	109.5°
C17	C12	C13	118.8°	120.0°
C12	C17	C16	120.4°	120.0°
C12	C17	H7	119.8°	120.0°
C12	C13	C14	120.9°	120.0°
C12	C13	H6	119.5°	120.0°
C17	C16	CL1	118.9°	120.0°
C17	C16	C15	120.1°	119.9°
C16	C17	H7	119.8°	120.0°
C13	C14	C15	119.8°	120.0°
C14	C13	H6	119.5°	120.0°
C13	C14	H8	120.1°	120.0°
CL1	C16	C15	121.0°	120.0°
C16	C15	C14	119.9°	120.0°
C16	C15	CL	121.0°	120.0°
C14	C15	CL	118.9°	120.0°
C15	C14	H8	120.1°	120.0°
H10	C	H11	109.4°	109.5°
H10	C	H12	109.4°	109.5°
H11	C	H12	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C7	C6	H3	180.0°	180.0°
C8	C7	C6	C5	178.3°	180.0°
C7	C8	C9	H4	180.0°	180.0°
C8	C7	C6	C11	0.2°	0.0°
C7	C8	C9	C10	0.3°	0.0°
C7	C8	C9	H14	179.6°	179.9°
C7	C6	C5	C11	178.5°	180.0°
C7	C6	C5	N1	178.3°	180.0°
C6	C7	C8	C9	0.4°	0.0°
C7	C6	C11	C10	0.1°	0.0°
C7	C6	C11	C3	178.3°	180.0°
C7	C6	C5	H2	1.7°	0.0°
C6	C7	C8	H4	179.6°	180.0°
C6	C5	N1	H2	180.0°	180.0°
C6	C5	N1	C4	0.2°	0.0°
C5	C6	C11	C10	178.7°	180.0°
C5	C6	C11	C3	0.3°	0.0°
C5	C6	C7	H3	1.7°	0.0°
N1	C5	C6	C11	0.2°	0.0°
C5	N1	C4	C3	0.4°	0.0°
C5	N1	C4	H1	179.6°	180.0°
C8	C9	C10	H14	180.0°	180.0°
C8	C9	C10	C11	0.0°	0.0°
C9	C8	C7	H3	179.6°	180.0°
C8	C9	C10	H5	180.0°	179.9°
C6	C11	C10	C9	0.2°	0.0°
C6	C11	C10	C3	178.3°	180.0°
C6	C11	C3	C4	0.4°	0.0°
C6	C11	C3	N	175.4°	180.0°
C11	C6	C5	H2	179.8°	180.0°
C11	C6	C7	H3	179.8°	180.0°
C6	C11	C10	H5	179.8°	179.9°
N1	C4	C3	C11	0.4°	0.0°
N1	C4	C3	H1	180.0°	180.0°
N1	C4	C3	N	175.1°	180.0°
C4	N1	C5	H2	179.8°	180.0°
C9	C10	C11	H5	180.0°	179.9°
C9	C10	C11	C3	178.1°	180.0°
C10	C9	C8	H4	179.7°	180.0°
C10	C11	C3	C4	178.7°	180.0°
C10	C11	C3	N	2.9°	0.0°
C11	C10	C9	H14	180.0°	180.0°
C11	C3	C4	N	175.6°	180.0°
C11	C3	N	C2	88.9°	145.4°
C11	C3	C4	H1	179.5°	180.0°
C3	C11	C10	H5	1.9°	0.0°
C11	C3	N	H13	91.0°	34.7°
C4	C3	N	C2	86.6°	34.6°
C4	C3	N	H13	93.4°	145.4°
C3	N	C2	H13	180.0°	180.0°
C3	N	C2	C1	173.6°	175.5°
C3	N	C2	O	1.8°	4.4°
N	C3	C4	H1	4.9°	0.0°
N	C2	C1	C	33.1°	60.0°
N	C2	C1	O	175.4°	179.9°
N	C2	C1	C12	162.8°	180.0°
N	C2	C1	H9	85.5°	60.0°
C	C1	C2	C12	129.6°	120.0°
C	C1	C2	H9	118.6°	120.0°
C	C1	C2	O	151.4°	120.0°
C	C1	C12	H9	112.6°	120.1°
C	C1	C12	C17	46.0°	120.0°
C	C1	C12	C13	131.2°	60.0°
C1	C	H10	H11	120.1°	119.9°
C1	C	H10	H12	120.0°	120.0°
C1	C	H11	H12	120.0°	120.0°
C2	C1	C12	H9	111.6°	120.0°
C2	C1	C12	C17	89.8°	120.0°
C2	C1	C12	C13	93.1°	59.9°
C2	C1	C	H10	180.0°	60.0°
C2	C1	C	H11	60.0°	179.9°
C2	C1	C	H12	60.0°	60.0°
C1	C2	N	H13	6.4°	4.5°
O	C2	C1	C12	21.8°	0.0°
O	C2	C1	H9	89.9°	119.9°
O	C2	N	H13	178.2°	175.6°
C1	C12	C17	C13	177.2°	180.0°
C1	C12	C17	C16	177.4°	179.4°
C1	C12	C13	C14	178.1°	180.0°
C1	C12	C13	H6	1.9°	0.2°
C1	C12	C17	H7	2.6°	0.3°
C12	C1	C	H10	51.3°	60.0°
C12	C1	C	H11	171.3°	60.0°
C12	C1	C	H12	68.7°	180.0°
C12	C17	C16	H7	180.0°	179.1°
C17	C12	C13	C14	0.9°	0.1°
C12	C17	C16	CL1	178.5°	179.1°
C12	C17	C16	C15	1.2°	0.8°
C17	C12	C13	H6	179.1°	179.8°
C17	C12	C1	H9	158.6°	0.0°
C13	C12	C17	C16	0.1°	0.6°
C12	C13	C14	H6	180.0°	179.8°
C12	C13	C14	C15	0.2°	0.3°
C13	C12	C17	H7	179.9°	179.7°
C12	C13	C14	H8	179.8°	179.8°
C13	C12	C1	H9	18.6°	179.9°
C17	C16	CL1	C15	179.7°	179.9°
C17	C16	C15	C14	1.9°	0.5°
C17	C16	C15	CL	173.4°	179.5°
C13	C14	C15	C16	1.1°	0.1°
C13	C14	C15	H8	180.0°	179.9°
C13	C14	C15	CL	174.2°	180.0°
CL1	C16	C15	C14	177.8°	179.5°
CL1	C16	C15	CL	6.9°	0.6°
CL1	C16	C17	H7	1.5°	0.0°
C16	C15	C14	CL	175.4°	179.9°
C15	C16	C17	H7	178.8°	179.9°
C16	C15	C14	H8	178.9°	180.0°
C15	C14	C13	H6	179.8°	179.9°
CL	C15	C14	H8	5.8°	0.1°
H3	C7	C8	H4	0.4°	0.0°
H4	C8	C9	H14	0.3°	0.0°
H5	C10	C9	H14	0.0°	0.1°
H6	C13	C14	H8	0.2°	0.0°
H9	C1	C	H10	61.4°	180.0°
H9	C1	C	H11	58.7°	60.1°
H9	C1	C	H12	178.6°	60.0°
H10	C	H11	H12	119.9°	120.1°

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