5Q6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F	C16	sing	1.35Å	1.34Å
O2	C15	sing	1.36Å	1.35Å
O1	C5	doub	1.22Å	1.23Å
C16	C15	doub	1.39Å	1.39Å	Aromatic
C16	C11	sing	1.39Å	1.38Å	Aromatic
O3	C17	sing	1.36Å	1.35Å
C15	C14	sing	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.48Å	1.51Å
C5	C4	sing	1.47Å	1.49Å
C7	C8	doub	1.39Å	1.38Å	Aromatic
C7	C6	sing	1.39Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.38Å	Aromatic
C6	N	doub	1.33Å	1.34Å	Aromatic
N	C10	sing	1.32Å	1.35Å	Aromatic
C9	C10	doub	1.40Å	1.39Å	Aromatic
C10	C11	sing	1.48Å	1.48Å
C11	C12	doub	1.39Å	1.40Å	Aromatic
C17	C4	doub	1.40Å	1.41Å	Aromatic
C17	C	sing	1.39Å	1.39Å	Aromatic
C14	C13	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.40Å	1.39Å	Aromatic
O	C	sing	1.36Å	1.35Å
C12	C13	sing	1.38Å	1.39Å	Aromatic
C	C1	doub	1.38Å	1.39Å	Aromatic
C3	C2	doub	1.38Å	1.39Å	Aromatic
C1	C2	sing	1.39Å	1.38Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
O2	H7	sing	0.97Å	0.95Å
C14	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
O3	H11	sing	0.97Å	0.95Å
O	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F	C16	C15	118.8°	120.1°
F	C16	C11	119.6°	120.2°
O2	C15	C16	120.1°	120.0°
O2	C15	C14	120.8°	120.0°
C15	O2	H7	109.5°	114.0°
O1	C5	C6	120.2°	120.0°
O1	C5	C4	118.4°	120.0°
C15	C16	C11	121.6°	119.7°
C16	C15	C14	119.2°	120.0°
C16	C11	C10	121.6°	120.1°
C16	C11	C12	118.6°	119.8°
O3	C17	C4	120.6°	120.2°
O3	C17	C	119.1°	120.2°
C17	O3	H11	109.5°	114.0°
C15	C14	C13	119.9°	120.2°
C15	C14	H8	120.1°	119.9°
C6	C5	C4	121.3°	120.0°
C5	C6	C7	120.7°	119.7°
C5	C6	N	116.4°	119.7°
C5	C4	C17	119.6°	120.2°
C5	C4	C3	121.5°	120.2°
C8	C7	C6	118.4°	119.3°
C7	C8	C9	119.6°	118.6°
C8	C7	H4	120.8°	120.4°
C7	C8	H5	120.2°	120.7°
C7	C6	N	123.0°	120.7°
C6	C7	H4	120.8°	120.3°
C8	C9	C10	118.8°	119.3°
C9	C8	H5	120.2°	120.7°
C8	C9	H6	120.6°	120.4°
C6	N	C10	118.1°	121.5°
N	C10	C9	122.3°	120.7°
N	C10	C11	115.5°	119.6°
C9	C10	C11	122.2°	119.7°
C10	C9	H6	120.6°	120.3°
C10	C11	C12	119.6°	120.1°
C11	C12	C13	120.3°	120.0°
C11	C12	H10	119.9°	120.0°
C4	C17	C	120.1°	119.6°
C17	C4	C3	118.9°	119.6°
C17	C	O	118.5°	120.0°
C17	C	C1	120.1°	120.0°
C14	C13	C12	120.3°	120.2°
C13	C14	H8	120.0°	119.8°
C14	C13	H9	119.8°	119.9°
C4	C3	C2	120.5°	120.0°
C4	C3	H3	119.8°	120.0°
O	C	C1	121.4°	120.0°
C	O	H12	109.5°	114.0°
C12	C13	H9	119.9°	119.9°
C13	C12	H10	119.8°	120.0°
C	C1	C2	119.9°	120.4°
C	C1	H1	120.0°	119.9°
C3	C2	C1	120.4°	120.4°
C3	C2	H2	119.8°	119.8°
C2	C3	H3	119.8°	120.0°
C2	C1	H1	120.0°	119.8°
C1	C2	H2	119.8°	119.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F	C16	C15	O2	0.2°	0.0°
F	C16	C15	C11	179.7°	179.7°
F	C16	C15	C14	179.9°	180.0°
F	C16	C11	C10	3.4°	0.1°
F	C16	C11	C12	179.7°	179.8°
O2	C15	C16	C14	179.9°	179.9°
O2	C15	C16	C11	179.9°	179.7°
O2	C15	C14	C13	179.6°	180.0°
O2	C15	C14	H8	0.4°	0.0°
O1	C5	C6	C4	177.7°	180.0°
O1	C5	C6	C7	53.5°	84.7°
O1	C5	C6	N	125.2°	95.0°
O1	C5	C4	C17	22.2°	5.3°
O1	C5	C4	C3	159.5°	174.7°
C15	C16	C11	C10	176.2°	179.8°
C15	C16	C11	C12	0.6°	0.5°
C16	C15	C14	C13	0.2°	0.0°
C16	C15	O2	H7	180.0°	90.0°
C16	C15	C14	H8	179.7°	180.0°
C11	C16	C15	C14	0.2°	0.3°
C16	C11	C10	N	61.0°	5.7°
C16	C11	C10	C9	119.2°	174.5°
C16	C11	C10	C12	176.8°	179.7°
C16	C11	C12	C13	0.6°	0.5°
C16	C11	C12	H10	179.4°	179.6°
O3	C17	C4	C5	9.7°	0.0°
O3	C17	C4	C	174.5°	179.7°
O3	C17	C4	C3	172.0°	180.0°
O3	C17	C	O	10.5°	0.3°
O3	C17	C	C1	171.3°	179.7°
C15	C14	C13	H8	180.0°	180.0°
C15	C14	C13	C12	0.3°	0.0°
C14	C15	O2	H7	0.1°	90.0°
C15	C14	C13	H9	179.7°	180.0°
C5	C6	C7	C8	178.7°	180.0°
C5	C6	C7	N	178.7°	179.7°
C5	C6	N	C10	179.0°	179.8°
C6	C5	C4	C17	155.5°	174.7°
C6	C5	C4	C3	22.8°	5.2°
C5	C6	C7	H4	1.3°	0.1°
C4	C5	C6	C7	128.8°	95.3°
C4	C5	C6	N	52.4°	85.0°
C5	C4	C17	C3	178.3°	180.0°
C5	C4	C17	C	175.8°	179.7°
C5	C4	C3	C2	177.6°	180.0°
C5	C4	C3	H3	2.4°	0.0°
C8	C7	C6	H4	180.0°	179.9°
C7	C8	C9	H5	180.0°	179.9°
C8	C7	C6	N	0.0°	0.3°
C7	C8	C9	C10	0.1°	0.0°
C7	C8	C9	H6	180.0°	180.0°
C6	C7	C8	C9	0.1°	0.1°
C7	C6	N	C10	0.3°	0.6°
C6	C7	C8	H5	180.0°	180.0°
C8	C9	C10	N	0.3°	0.3°
C8	C9	C10	H6	180.0°	180.0°
C8	C9	C10	C11	179.6°	180.0°
C9	C8	C7	H4	180.0°	180.0°
C6	N	C10	C9	0.4°	0.5°
C6	N	C10	C11	179.5°	179.7°
N	C6	C7	H4	180.0°	179.8°
N	C10	C9	C11	179.9°	179.8°
N	C10	C11	C12	115.9°	174.0°
N	C10	C9	H6	179.7°	179.8°
C9	C10	C11	C12	64.0°	5.8°
C10	C9	C8	H5	179.9°	180.0°
C10	C11	C12	C13	176.4°	179.8°
C11	C10	C9	H6	0.4°	0.0°
C10	C11	C12	H10	3.6°	0.0°
C11	C12	C13	C14	0.1°	0.3°
C11	C12	C13	H10	180.0°	179.8°
C11	C12	C13	H9	179.9°	179.7°
C4	C17	C	O	174.9°	180.0°
C4	C17	C	C1	3.3°	0.6°
C17	C4	C3	C2	0.7°	0.0°
C17	C4	C3	H3	179.3°	179.9°
C4	C17	O3	H11	0.4°	90.0°
C	C17	C4	C3	2.5°	0.3°
C17	C	O	C1	178.1°	179.5°
C17	C	C1	C2	2.1°	0.6°
C17	C	C1	H1	177.9°	179.7°
C	C17	O3	H11	174.2°	89.7°
C17	C	O	H12	180.0°	90.0°
C14	C13	C12	H9	180.0°	180.0°
C14	C13	C12	H10	179.9°	179.9°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	C1	0.5°	0.0°
C4	C3	C2	H2	179.5°	180.0°
O	C	C1	C2	176.0°	180.0°
O	C	C1	H1	4.0°	0.3°
C12	C13	C14	H8	179.7°	180.0°
C	C1	C2	C3	0.2°	0.3°
C	C1	C2	H1	180.0°	179.7°
C	C1	C2	H2	179.7°	179.7°
C1	C	O	H12	1.9°	90.5°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	H1	179.8°	180.0°
C1	C2	C3	H3	179.5°	179.9°
H1	C1	C2	H2	0.3°	0.0°
H2	C2	C3	H3	0.5°	0.1°
H4	C7	C8	H5	0.0°	0.1°
H5	C8	C9	H6	0.1°	0.1°
H8	C14	C13	H9	0.4°	0.0°
H9	C13	C12	H10	0.1°	0.1°

Release date:	2016-11-23
Definition date:	2015-11-09
Last modified:	2016-11-18
Release status:	REL
Processing site:	EBI
Derived from:	5EN4