F45

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C9	doub	1.21Å	1.23Å
O3	C17	sing	1.36Å	1.36Å
C17	C16	doub	1.38Å	1.38Å	Aromatic
C17	C	sing	1.39Å	1.40Å	Aromatic
C16	C3	sing	1.39Å	1.39Å	Aromatic
C9	C8	sing	1.48Å	1.50Å
C9	C10	sing	1.48Å	1.49Å
C7	C8	doub	1.39Å	1.39Å	Aromatic
C7	C6	sing	1.39Å	1.38Å	Aromatic
C8	N	sing	1.33Å	1.34Å	Aromatic
C6	C5	doub	1.38Å	1.38Å	Aromatic
N	C4	doub	1.32Å	1.35Å	Aromatic
C5	C4	sing	1.40Å	1.39Å	Aromatic
O	C	sing	1.36Å	1.35Å
C4	C3	sing	1.48Å	1.48Å
C	C1	doub	1.39Å	1.39Å	Aromatic
C3	C2	doub	1.39Å	1.39Å	Aromatic
C15	C10	doub	1.40Å	1.39Å	Aromatic
C15	C14	sing	1.38Å	1.39Å	Aromatic
C1	C2	sing	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.40Å	1.39Å	Aromatic
O2	C14	sing	1.36Å	1.37Å
C14	C13	doub	1.39Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.38Å	Aromatic
C13	C12	sing	1.39Å	1.37Å	Aromatic
C13	F	sing	1.35Å	1.36Å
C12	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
O2	H3	sing	0.97Å	0.95Å
C15	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C5	H7	sing	1.08Å	1.08Å
C2	H8	sing	1.08Å	1.08Å
C1	H9	sing	1.08Å	1.08Å
C16	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)
O1	C9	C8	120.3°	120.0°
O1	C9	C10	120.5°	120.0°
O3	C17	C16	119.7°	120.0°
O3	C17	C	120.3°	120.1°
C17	O3	H11	109.5°	114.0°
C16	C17	C	120.0°	120.0°
C17	C16	C3	120.9°	119.9°
C17	C16	H10	119.6°	120.1°
C17	C	O	118.4°	119.9°
C17	C	C1	119.5°	120.1°
C16	C3	C4	119.8°	120.1°
C16	C3	C2	118.6°	119.9°
C3	C16	H10	119.6°	120.0°
C8	C9	C10	119.3°	120.0°
C9	C8	C7	120.6°	119.6°
C9	C8	N	116.4°	119.7°
C9	C10	C15	120.8°	120.1°
C9	C10	C11	119.5°	120.1°
C8	C7	C6	118.4°	119.2°
C7	C8	N	123.0°	120.7°
C8	C7	H5	120.8°	120.4°
C7	C6	C5	119.5°	118.6°
C6	C7	H5	120.8°	120.4°
C7	C6	H6	120.2°	120.7°
C8	N	C4	118.0°	121.5°
C6	C5	C4	118.8°	119.3°
C5	C6	H6	120.3°	120.7°
C6	C5	H7	120.6°	120.4°
N	C4	C5	122.3°	120.7°
N	C4	C3	115.9°	119.6°
C5	C4	C3	121.7°	119.7°
C4	C5	H7	120.6°	120.3°
O	C	C1	122.0°	119.9°
C	O	H12	109.5°	114.0°
C4	C3	C2	121.5°	120.0°
C	C1	C2	120.0°	120.1°
C	C1	H9	120.0°	120.0°
C3	C2	C1	121.0°	120.0°
C3	C2	H8	119.5°	120.0°
C10	C15	C14	120.0°	119.8°
C15	C10	C11	119.7°	119.8°
C10	C15	H4	120.0°	120.1°
C15	C14	O2	119.0°	120.0°
C15	C14	C13	118.2°	120.0°
C14	C15	H4	120.0°	120.1°
C1	C2	H8	119.5°	120.0°
C2	C1	H9	120.0°	119.9°
C10	C11	C12	120.7°	120.0°
C10	C11	H2	119.6°	120.0°
O2	C14	C13	122.7°	120.0°
C14	O2	H3	109.5°	114.0°
C14	C13	C12	122.7°	120.2°
C14	C13	F	117.7°	119.9°
C11	C12	C13	118.6°	120.1°
C11	C12	H1	120.7°	119.9°
C12	C11	H2	119.6°	120.0°
C12	C13	F	119.6°	119.9°
C13	C12	H1	120.7°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C9	C8	C10	178.4°	180.0°
O1	C9	C8	C7	55.0°	6.2°
O1	C9	C8	N	123.0°	173.6°
O1	C9	C10	C15	23.0°	11.1°
O1	C9	C10	C11	155.7°	168.1°
O3	C17	C16	C	179.3°	180.0°
O3	C17	C16	C3	178.8°	180.0°
O3	C17	C	O	3.1°	0.1°
O3	C17	C	C1	178.7°	179.7°
O3	C17	C16	H10	1.2°	0.0°
C17	C16	C3	H10	180.0°	179.9°
C16	C17	C	O	177.6°	180.0°
C17	C16	C3	C4	176.4°	180.0°
C16	C17	C	C1	0.6°	0.3°
C17	C16	C3	C2	0.5°	0.2°
C16	C17	O3	H11	180.0°	90.0°
C	C17	C16	C3	0.4°	0.1°
C17	C	O	C1	178.2°	179.7°
C17	C	C1	C2	0.9°	0.3°
C17	C	C1	H9	179.1°	179.7°
C	C17	C16	H10	179.5°	180.0°
C	C17	O3	H11	0.7°	89.9°
C17	C	O	H12	180.0°	90.0°
C16	C3	C4	N	27.0°	5.0°
C16	C3	C4	C5	149.4°	175.3°
C16	C3	C4	C2	176.9°	179.8°
C16	C3	C2	C1	0.8°	0.3°
C16	C3	C2	H8	179.1°	179.8°
C9	C8	C7	N	177.9°	179.7°
C9	C8	C7	C6	178.0°	180.0°
C9	C8	N	C4	177.0°	179.7°
C8	C9	C10	C15	158.6°	168.9°
C8	C9	C10	C11	22.6°	11.9°
C9	C8	C7	H5	2.0°	0.1°
C10	C9	C8	C7	123.4°	173.8°
C10	C9	C8	N	58.6°	6.4°
C9	C10	C15	C11	178.8°	179.1°
C9	C10	C15	C14	177.7°	180.0°
C9	C10	C11	C12	177.7°	179.7°
C9	C10	C11	H2	2.3°	0.3°
C9	C10	C15	H4	2.2°	0.8°
C8	C7	C6	H5	180.0°	179.9°
C8	C7	C6	C5	0.7°	0.0°
C7	C8	N	C4	0.9°	0.5°
C8	C7	C6	H6	179.3°	179.9°
C6	C7	C8	N	0.2°	0.3°
C7	C6	C5	H6	180.0°	179.9°
C7	C6	C5	C4	0.2°	0.0°
C7	C6	C5	H7	179.8°	180.0°
C8	N	C4	C5	1.5°	0.5°
C8	N	C4	C3	174.8°	179.7°
N	C8	C7	H5	179.8°	179.8°
C6	C5	C4	N	1.0°	0.3°
C6	C5	C4	H7	180.0°	180.0°
C6	C5	C4	C3	175.2°	180.0°
C5	C6	C7	H5	179.3°	179.9°
N	C4	C5	C3	176.2°	179.7°
N	C4	C3	C2	156.1°	174.8°
N	C4	C5	H7	179.0°	179.8°
C5	C4	C3	C2	27.5°	5.0°
C4	C5	C6	H6	179.8°	179.9°
O	C	C1	C2	177.3°	179.9°
O	C	C1	H9	2.7°	0.0°
C4	C3	C2	C1	176.1°	180.0°
C3	C4	C5	H7	4.9°	0.0°
C4	C3	C2	H8	3.9°	0.0°
C4	C3	C16	H10	3.6°	0.1°
C	C1	C2	C3	1.0°	0.0°
C	C1	C2	H9	180.0°	180.0°
C	C1	C2	H8	179.0°	180.0°
C1	C	O	H12	1.8°	90.3°
C3	C2	C1	H8	180.0°	179.9°
C3	C2	C1	H9	179.0°	180.0°
C2	C3	C16	H10	179.4°	179.7°
C10	C15	C14	H4	180.0°	179.2°
C10	C15	C14	O2	179.2°	179.4°
C10	C15	C14	C13	0.0°	0.6°
C15	C10	C11	C12	1.1°	0.6°
C15	C10	C11	H2	178.9°	179.5°
C14	C15	C10	C11	1.0°	0.9°
C15	C14	O2	C13	179.2°	180.0°
C15	C14	C13	C12	1.1°	0.0°
C15	C14	C13	F	179.3°	179.7°
C15	C14	O2	H3	180.0°	89.9°
C10	C11	C12	H2	180.0°	179.9°
C10	C11	C12	C13	0.0°	0.0°
C10	C11	C12	H1	180.0°	180.0°
C11	C10	C15	H4	179.0°	179.9°
O2	C14	C13	C12	178.1°	180.0°
O2	C14	C13	F	1.4°	0.3°
O2	C14	C15	H4	0.8°	0.2°
C14	C13	C12	C11	1.1°	0.3°
C14	C13	C12	F	179.6°	179.7°
C14	C13	C12	H1	178.9°	179.7°
C13	C14	O2	H3	0.7°	90.0°
C13	C14	C15	H4	180.0°	179.8°
C11	C12	C13	H1	180.0°	180.0°
C11	C12	C13	F	179.3°	180.0°
C13	C12	C11	H2	180.0°	180.0°
F	C13	C12	H1	0.7°	0.0°
H1	C12	C11	H2	0.0°	0.0°
H5	C7	C6	H6	0.7°	0.0°
H6	C6	C5	H7	0.1°	0.1°
H8	C2	C1	H9	1.0°	0.1°

Release date:	2016-07-13
Definition date:	2016-02-23
Last modified:	2016-07-08
Release status:	REL
Processing site:	EBI
Derived from:	5ICM