QZ1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.55Å
C1	C2	sing	1.53Å	1.51Å
C2	C3	sing	1.53Å	1.51Å
C3	C4	sing	1.53Å	1.52Å
C4	C5	sing	1.53Å	1.52Å
C5	C6	sing	1.51Å	1.50Å
F	C12	sing	1.35Å	1.36Å
C13	C14	doub	1.38Å	1.38Å	Aromatic
C13	C12	sing	1.38Å	1.37Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C12	C10	doub	1.40Å	1.39Å	Aromatic
C15	C9	doub	1.39Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.39Å	1.40Å	Aromatic
C6	C18	sing	1.38Å	1.39Å	Aromatic
C10	C9	sing	1.40Å	1.41Å	Aromatic
C10	C11	sing	1.47Å	1.50Å
O	C11	doub	1.22Å	1.30Å
C9	N	sing	1.39Å	1.36Å
C11	O1	sing	1.35Å	1.23Å
N	C8	sing	1.40Å	1.40Å
C8	C16	doub	1.39Å	1.39Å	Aromatic
C18	C17	doub	1.38Å	1.39Å	Aromatic
C16	C17	sing	1.38Å	1.39Å	Aromatic
C14	H1	sing	1.08Å	1.08Å
C15	H2	sing	1.08Å	1.08Å
C16	H3	sing	1.08Å	1.08Å
C17	H4	sing	1.08Å	1.08Å
C18	H5	sing	1.08Å	1.08Å
O1	H6	sing	0.97Å	0.95Å
C13	H7	sing	1.08Å	1.08Å
N	H8	sing	0.97Å	1.00Å
C7	H9	sing	1.08Å	1.08Å
C5	H10	sing	1.09Å	1.10Å
C5	H11	sing	1.09Å	1.10Å
C4	H12	sing	1.09Å	1.10Å
C4	H13	sing	1.09Å	1.10Å
C3	H14	sing	1.09Å	1.10Å
C3	H15	sing	1.09Å	1.10Å
C2	H16	sing	1.09Å	1.10Å
C2	H17	sing	1.09Å	1.10Å
C1	H18	sing	1.09Å	1.10Å
C1	H19	sing	1.09Å	1.10Å
C	H20	sing	1.09Å	1.10Å
C	H21	sing	1.09Å	1.10Å
C	H22	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	115.0°	109.4°
C	C1	H18	108.1°	109.5°
C	C1	H19	108.1°	109.4°
C1	C	H20	109.5°	109.5°
C1	C	H21	109.5°	109.5°
C1	C	H22	109.5°	109.4°
C1	C2	C3	111.4°	109.5°
C1	C2	H16	109.0°	109.5°
C1	C2	H17	109.0°	109.5°
C2	C1	H18	108.0°	109.5°
C2	C1	H19	108.1°	109.5°
C2	C3	C4	113.2°	109.5°
C2	C3	H14	108.6°	109.4°
C2	C3	H15	108.5°	109.5°
C3	C2	H16	109.0°	109.4°
C3	C2	H17	109.0°	109.5°
C3	C4	C5	114.6°	109.4°
C3	C4	H12	108.2°	109.4°
C3	C4	H13	108.2°	109.5°
C4	C3	H14	108.5°	109.5°
C4	C3	H15	108.5°	109.5°
C4	C5	C6	115.9°	109.5°
C4	C5	H10	107.9°	109.5°
C4	C5	H11	107.9°	109.5°
C5	C4	H12	108.2°	109.5°
C5	C4	H13	108.2°	109.5°
C5	C6	C7	120.4°	120.0°
C5	C6	C18	121.0°	120.0°
C6	C5	H10	107.8°	109.4°
C6	C5	H11	107.9°	109.5°
F	C12	C13	118.5°	120.1°
F	C12	C10	117.9°	120.1°
C14	C13	C12	118.5°	120.3°
C13	C14	C15	120.6°	120.5°
C13	C14	H1	119.7°	119.8°
C14	C13	H7	120.8°	119.9°
C13	C12	C10	123.6°	119.8°
C12	C13	H7	120.8°	119.8°
C14	C15	C9	120.6°	120.1°
C15	C14	H1	119.7°	119.7°
C14	C15	H2	119.7°	120.0°
C12	C10	C9	116.9°	119.5°
C12	C10	C11	121.0°	120.2°
C15	C9	C10	119.7°	119.7°
C15	C9	N	120.0°	120.2°
C9	C15	H2	119.7°	119.9°
C6	C7	C8	121.1°	120.0°
C7	C6	C18	118.5°	120.0°
C6	C7	H9	119.4°	120.0°
C7	C8	N	120.0°	120.1°
C7	C8	C16	119.7°	119.8°
C8	C7	H9	119.4°	120.0°
C6	C18	C17	120.8°	120.2°
C6	C18	H5	119.6°	119.9°
C9	C10	C11	122.0°	120.3°
C10	C9	N	120.3°	120.1°
C10	C11	O	116.4°	120.0°
C10	C11	O1	120.0°	120.0°
O	C11	O1	123.5°	120.0°
C9	N	C8	126.4°	120.0°
C9	N	H8	116.8°	120.0°
C11	O1	H6	109.5°	117.0°
N	C8	C16	120.3°	120.1°
C8	N	H8	116.8°	120.0°
C8	C16	C17	119.5°	120.0°
C8	C16	H3	120.3°	120.0°
C18	C17	C16	120.4°	120.0°
C18	C17	H4	119.8°	119.9°
C17	C18	H5	119.6°	119.9°
C17	C16	H3	120.3°	120.0°
C16	C17	H4	119.8°	120.0°
H10	C5	H11	109.5°	109.5°
H12	C4	H13	109.5°	109.5°
H14	C3	H15	109.5°	109.4°
H16	C2	H17	109.5°	109.5°
H18	C1	H19	109.5°	109.5°
H20	C	H21	109.5°	109.5°
H20	C	H22	109.5°	109.4°
H21	C	H22	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	H18	120.8°	120.0°
C	C1	C2	H19	120.8°	119.9°
C	C1	C2	C3	169.7°	180.0°
C	C1	C2	H16	49.4°	60.0°
C	C1	C2	H17	70.0°	60.1°
C	C1	H18	H19	117.5°	120.0°
C1	C	H20	H21	120.0°	120.1°
C1	C	H20	H22	120.0°	120.0°
C1	C	H21	H22	120.0°	120.0°
C1	C2	C3	H16	120.3°	120.0°
C1	C2	C3	H17	120.3°	120.0°
C1	C2	C3	C4	175.1°	180.0°
C1	C2	C3	H14	64.4°	60.0°
C1	C2	C3	H15	54.5°	59.9°
C1	C2	H16	H17	119.1°	120.0°
C2	C1	H18	H19	117.5°	120.0°
C2	C1	C	H20	180.0°	180.0°
C2	C1	C	H21	60.0°	60.0°
C2	C1	C	H22	60.0°	60.0°
C2	C3	C4	H14	120.6°	120.0°
C2	C3	C4	H15	120.5°	120.1°
C2	C3	C4	C5	171.0°	180.0°
C2	C3	C4	H12	50.3°	60.1°
C2	C3	C4	H13	68.2°	60.0°
C2	C3	H14	H15	118.3°	120.0°
C3	C2	H16	H17	119.1°	120.0°
C3	C2	C1	H18	69.5°	60.0°
C3	C2	C1	H19	48.9°	60.0°
C3	C4	C5	H12	120.7°	119.9°
C3	C4	C5	H13	120.8°	120.0°
C3	C4	C5	C6	164.0°	180.0°
C3	C4	C5	H10	75.1°	60.1°
C3	C4	C5	H11	43.0°	60.0°
C3	C4	H12	H13	117.7°	120.0°
C4	C3	H14	H15	118.3°	120.0°
C4	C3	C2	H16	54.8°	60.0°
C4	C3	C2	H17	64.6°	60.0°
C4	C5	C6	H10	120.9°	119.9°
C4	C5	C6	H11	121.0°	120.1°
C4	C5	C6	C7	75.6°	90.0°
C4	C5	C6	C18	103.1°	90.8°
C4	C5	H10	H11	117.1°	120.1°
C5	C4	H12	H13	117.7°	120.1°
C5	C4	C3	H14	68.4°	60.0°
C5	C4	C3	H15	50.5°	59.9°
C5	C6	C7	C18	178.7°	179.2°
C5	C6	C7	C8	178.7°	180.0°
C5	C6	C18	C17	179.6°	179.7°
C5	C6	C18	H5	0.4°	0.2°
C5	C6	C7	H9	1.3°	0.8°
C6	C5	H10	H11	117.1°	120.0°
C6	C5	C4	H12	43.3°	60.1°
C6	C5	C4	H13	75.2°	60.0°
F	C12	C13	C14	175.2°	179.7°
F	C12	C13	C10	177.4°	179.2°
F	C12	C10	C9	174.3°	180.0°
F	C12	C10	C11	8.8°	0.0°
F	C12	C13	H7	4.8°	0.3°
C14	C13	C12	H7	180.0°	180.0°
C13	C14	C15	H1	180.0°	179.7°
C14	C13	C12	C10	2.2°	0.5°
C13	C14	C15	C9	1.5°	0.2°
C13	C14	C15	H2	178.5°	179.7°
C12	C13	C14	C15	0.2°	0.0°
C13	C12	C10	C9	3.1°	0.8°
C13	C12	C10	C11	173.9°	179.2°
C12	C13	C14	H1	179.8°	179.7°
C14	C15	C9	H2	180.0°	180.0°
C14	C15	C9	C10	0.5°	0.0°
C14	C15	C9	N	179.3°	180.0°
C15	C14	C13	H7	179.8°	180.0°
C12	C10	C9	C15	1.7°	0.5°
C12	C10	C9	C11	176.9°	180.0°
C12	C10	C11	O	142.2°	90.0°
C12	C10	C9	N	177.1°	179.5°
C12	C10	C11	O1	34.7°	90.0°
C10	C12	C13	H7	177.8°	179.5°
C15	C9	C10	N	178.8°	179.9°
C15	C9	C10	C11	175.2°	179.4°
C15	C9	N	C8	1.7°	7.7°
C9	C15	C14	H1	178.5°	180.0°
C15	C9	N	H8	178.3°	172.3°
C6	C7	C8	H9	180.0°	179.2°
C6	C7	C8	N	175.5°	179.4°
C6	C7	C8	C16	1.4°	0.4°
C7	C6	C18	C17	0.9°	0.5°
C7	C6	C18	H5	179.1°	179.5°
C7	C6	C5	H10	45.3°	150.1°
C7	C6	C5	H11	163.5°	30.1°
C8	C7	C6	C18	0.0°	0.7°
C7	C8	N	C9	124.1°	137.6°
C7	C8	N	C16	176.8°	179.9°
C7	C8	C16	C17	1.8°	0.1°
C7	C8	C16	H3	178.2°	179.8°
C7	C8	N	H8	55.9°	42.5°
C6	C18	C17	H5	180.0°	180.0°
C6	C18	C17	C16	0.4°	0.0°
C6	C18	C17	H4	179.6°	180.0°
C18	C6	C7	H9	180.0°	180.0°
C18	C6	C5	H10	136.0°	29.2°
C18	C6	C5	H11	17.9°	149.2°
C9	C10	C11	O	41.1°	90.0°
C9	C10	C11	O1	142.1°	90.0°
C10	C9	N	C8	177.1°	172.4°
C10	C9	C15	H2	179.5°	180.0°
C10	C9	N	H8	2.9°	7.6°
C10	C11	O	O1	176.8°	180.0°
C11	C10	C9	N	6.0°	0.5°
C10	C11	O1	H6	176.6°	180.0°
O	C11	O1	H6	0.0°	0.0°
C9	N	C8	H8	180.0°	180.0°
C9	N	C8	C16	52.8°	42.3°
N	C9	C15	H2	0.7°	0.1°
N	C8	C16	C17	175.0°	180.0°
N	C8	C16	H3	5.0°	0.4°
N	C8	C7	H9	4.5°	0.2°
C8	C16	C17	C18	1.0°	0.3°
C8	C16	C17	H3	180.0°	179.6°
C8	C16	C17	H4	179.0°	179.7°
C16	C8	N	H8	127.2°	137.7°
C16	C8	C7	H9	178.6°	179.7°
C18	C17	C16	H4	180.0°	179.9°
C18	C17	C16	H3	179.0°	180.0°
C16	C17	C18	H5	179.6°	180.0°
H1	C14	C15	H2	1.5°	0.0°
H1	C14	C13	H7	0.2°	0.3°
H3	C16	C17	H4	0.9°	0.1°
H4	C17	C18	H5	0.4°	0.1°
H10	C5	C4	H12	164.2°	NaN°
H10	C5	C4	H13	45.7°	59.9°
H11	C5	C4	H12	77.7°	59.9°
H11	C5	C4	H13	163.8°	180.0°
H12	C4	C3	H14	170.9°	180.0°
H12	C4	C3	H15	70.2°	60.0°
H13	C4	C3	H14	52.4°	60.0°
H13	C4	C3	H15	171.3°	180.0°
H14	C3	C2	H16	175.3°	180.0°
H14	C3	C2	H17	55.9°	60.0°
H15	C3	C2	H16	65.8°	60.1°
H15	C3	C2	H17	174.8°	179.9°
H16	C2	C1	H18	170.2°	180.0°
H16	C2	C1	H19	71.4°	60.0°
H17	C2	C1	H18	50.8°	60.0°
H17	C2	C1	H19	169.2°	180.0°
H18	C1	C	H20	59.2°	60.0°
H18	C1	C	H21	60.8°	180.0°
H18	C1	C	H22	179.2°	60.0°
H19	C1	C	H20	59.2°	60.1°
H19	C1	C	H21	179.2°	60.0°
H19	C1	C	H22	60.8°	NaN°
H20	C	H21	H22	120.0°	119.9°

Release date:	2020-04-15
Definition date:	2020-01-15
Last modified:	2020-04-10
Release status:	REL
Processing site:	RCSB
Derived from:	6VAH