6QU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C17	sing	1.35Å	1.34Å
O	C	sing	1.36Å	1.35Å
O1	C10	doub	1.22Å	1.22Å
O3	C16	sing	1.36Å	1.36Å
C17	C	doub	1.39Å	1.40Å	Aromatic
C17	C4	sing	1.39Å	1.37Å	Aromatic
C	C1	sing	1.39Å	1.39Å	Aromatic
C8	C7	doub	1.39Å	1.39Å	Aromatic
C8	C9	sing	1.39Å	1.38Å	Aromatic
C7	C6	sing	1.38Å	1.39Å	Aromatic
C10	C9	sing	1.48Å	1.50Å
C10	C11	sing	1.47Å	1.49Å
C9	N	doub	1.33Å	1.36Å	Aromatic
C6	C5	doub	1.40Å	1.39Å	Aromatic
N	C5	sing	1.32Å	1.36Å	Aromatic
C5	C4	sing	1.48Å	1.48Å
C4	C3	doub	1.39Å	1.40Å	Aromatic
C16	C11	doub	1.40Å	1.41Å	Aromatic
C16	C15	sing	1.39Å	1.39Å	Aromatic
C1	C2	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.40Å	1.39Å	Aromatic
O2	C15	sing	1.36Å	1.37Å
C15	C14	doub	1.39Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
C12	C13	doub	1.38Å	1.38Å	Aromatic
C14	C13	sing	1.39Å	1.37Å	Aromatic
C14	F	sing	1.35Å	1.34Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
O	H7	sing	0.97Å	0.95Å
O3	H8	sing	0.97Å	0.95Å
O2	H9	sing	0.97Å	0.95Å
C13	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C17	C	117.4°	120.1°
F1	C17	C4	119.9°	120.1°
O	C	C17	117.8°	120.0°
O	C	C1	122.9°	120.0°
C	O	H7	109.5°	114.0°
O1	C10	C9	119.4°	120.0°
O1	C10	C11	120.9°	120.0°
O3	C16	C11	120.1°	120.2°
O3	C16	C15	119.7°	120.2°
C16	O3	H8	109.5°	114.0°
C	C17	C4	122.7°	119.8°
C17	C	C1	119.3°	120.0°
C17	C4	C5	121.1°	120.1°
C17	C4	C3	117.6°	119.8°
C	C1	C2	118.9°	120.3°
C	C1	H1	120.5°	119.9°
C7	C8	C9	118.0°	119.2°
C8	C7	C6	120.7°	118.6°
C8	C7	H5	119.7°	120.7°
C7	C8	H6	121.0°	120.4°
C8	C9	C10	119.2°	119.6°
C8	C9	N	123.0°	120.7°
C9	C8	H6	121.0°	120.4°
C7	C6	C5	117.7°	119.2°
C7	C6	H4	121.1°	120.4°
C6	C7	H5	119.7°	120.7°
C9	C10	C11	119.7°	120.0°
C10	C9	N	117.8°	119.7°
C10	C11	C16	117.7°	120.1°
C10	C11	C12	122.8°	120.2°
C9	N	C5	118.0°	121.5°
C6	C5	N	122.6°	120.7°
C6	C5	C4	124.0°	119.6°
C5	C6	H4	121.2°	120.4°
N	C5	C4	113.4°	119.6°
C5	C4	C3	121.2°	120.1°
C4	C3	C2	120.7°	120.0°
C4	C3	H3	119.6°	120.0°
C11	C16	C15	120.2°	119.6°
C16	C11	C12	119.5°	119.7°
C16	C15	O2	118.8°	120.0°
C16	C15	C14	117.7°	120.0°
C1	C2	C3	120.7°	120.2°
C2	C1	H1	120.6°	119.9°
C1	C2	H2	119.7°	119.9°
C11	C12	C13	120.9°	120.0°
C11	C12	H11	119.5°	120.0°
O2	C15	C14	123.5°	120.0°
C15	O2	H9	109.5°	114.0°
C15	C14	C13	123.6°	120.3°
C15	C14	F	118.3°	119.8°
C3	C2	H2	119.6°	119.9°
C2	C3	H3	119.6°	119.9°
C12	C13	C14	118.1°	120.4°
C12	C13	H10	121.0°	119.8°
C13	C12	H11	119.6°	120.0°
C13	C14	F	118.1°	119.9°
C14	C13	H10	121.0°	119.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C17	C	O	0.1°	0.0°
F1	C17	C	C4	179.6°	179.4°
F1	C17	C	C1	179.9°	180.0°
F1	C17	C4	C5	1.2°	0.3°
F1	C17	C4	C3	179.5°	179.7°
O	C	C17	C1	179.8°	180.0°
O	C	C17	C4	179.5°	179.4°
O	C	C1	C2	179.7°	179.5°
O	C	C1	H1	0.3°	0.3°
O1	C10	C9	C8	51.1°	85.1°
O1	C10	C9	C11	177.8°	180.0°
O1	C10	C9	N	127.8°	95.2°
O1	C10	C11	C16	24.3°	5.5°
O1	C10	C11	C12	155.6°	174.7°
O3	C16	C11	C10	1.0°	0.1°
O3	C16	C11	C15	179.5°	179.9°
O3	C16	C11	C12	178.9°	179.7°
O3	C16	C15	O2	0.7°	0.1°
O3	C16	C15	C14	178.0°	179.9°
C	C17	C4	C5	179.2°	179.7°
C	C17	C4	C3	0.8°	0.3°
C17	C	C1	C2	0.0°	0.5°
C17	C	C1	H1	179.9°	179.7°
C17	C	O	H7	180.0°	90.0°
C4	C17	C	C1	0.2°	0.6°
C17	C4	C5	C6	118.6°	174.5°
C17	C4	C5	N	61.7°	5.7°
C17	C4	C5	C3	178.3°	180.0°
C17	C4	C3	C2	1.3°	0.0°
C17	C4	C3	H3	178.7°	179.9°
C	C1	C2	H1	180.0°	179.8°
C	C1	C2	C3	0.5°	0.2°
C	C1	C2	H2	179.4°	179.8°
C1	C	O	H7	0.2°	90.0°
C7	C8	C9	H6	180.0°	179.9°
C8	C7	C6	H5	180.0°	179.9°
C7	C8	C9	C10	179.7°	179.9°
C7	C8	C9	N	0.8°	0.3°
C8	C7	C6	C5	1.1°	0.0°
C8	C7	C6	H4	178.9°	180.0°
C9	C8	C7	C6	1.0°	0.1°
C8	C9	C10	N	178.9°	179.8°
C8	C9	C10	C11	131.1°	94.9°
C8	C9	N	C5	0.8°	0.5°
C9	C8	C7	H5	179.0°	180.0°
C7	C6	C5	H4	180.0°	180.0°
C7	C6	C5	N	1.0°	0.2°
C7	C6	C5	C4	178.7°	180.0°
C6	C7	C8	H6	179.0°	179.9°
C10	C9	N	C5	179.6°	179.7°
C9	C10	C11	C16	153.5°	174.5°
C9	C10	C11	C12	26.6°	5.3°
C10	C9	C8	H6	0.4°	0.0°
C11	C10	C9	N	50.0°	84.8°
C10	C11	C16	C12	179.9°	179.8°
C10	C11	C16	C15	178.5°	180.0°
C10	C11	C12	C13	180.0°	179.8°
C10	C11	C12	H11	0.1°	0.0°
C9	N	C5	C6	0.8°	0.5°
C9	N	C5	C4	178.9°	179.7°
N	C9	C8	H6	179.2°	179.8°
C6	C5	N	C4	179.7°	179.8°
C6	C5	C4	C3	63.1°	5.5°
C5	C6	C7	H5	178.9°	179.9°
N	C5	C4	C3	116.6°	174.3°
N	C5	C6	H4	179.0°	179.8°
C5	C4	C3	C2	179.7°	180.0°
C5	C4	C3	H3	0.3°	0.1°
C4	C5	C6	H4	1.3°	0.0°
C4	C3	C2	C1	1.2°	0.0°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	H2	178.8°	180.0°
C11	C16	C15	O2	178.8°	179.9°
C11	C16	C15	C14	2.5°	0.1°
C16	C11	C12	C13	0.0°	0.4°
C11	C16	O3	H8	8.9°	90.0°
C16	C11	C12	H11	180.0°	179.8°
C15	C16	C11	C12	1.6°	0.2°
C16	C15	O2	C14	178.5°	180.0°
C16	C15	C14	C13	2.0°	0.1°
C16	C15	C14	F	178.6°	180.0°
C15	C16	O3	H8	171.6°	89.9°
C16	C15	O2	H9	180.0°	90.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	H3	178.8°	180.0°
C11	C12	C13	H11	180.0°	179.8°
C11	C12	C13	C14	0.5°	0.4°
C11	C12	C13	H10	179.5°	179.7°
O2	C15	C14	C13	179.4°	179.9°
O2	C15	C14	F	0.1°	0.0°
C15	C14	C13	C12	0.5°	0.2°
C15	C14	C13	F	179.3°	180.0°
C14	C15	O2	H9	1.5°	90.0°
C15	C14	C13	H10	179.5°	179.9°
C3	C2	C1	H1	179.5°	180.0°
C12	C13	C14	H10	180.0°	179.9°
C12	C13	C14	F	179.8°	179.8°
C14	C13	C12	H11	179.4°	179.8°
F	C14	C13	H10	0.1°	0.1°
H1	C1	C2	H2	0.6°	0.0°
H2	C2	C3	H3	1.2°	0.0°
H4	C6	C7	H5	1.1°	0.1°
H5	C7	C8	H6	1.0°	0.1°
H10	C13	C12	H11	0.5°	0.1°

Release date:	2016-12-21
Definition date:	2016-06-06
Last modified:	2016-12-16
Release status:	REL
Processing site:	EBI
Derived from:	5L7W