6QJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C9	doub	1.22Å	1.23Å
C16	C17	doub	1.38Å	1.38Å	Aromatic
C16	C3	sing	1.39Å	1.39Å	Aromatic
C17	C18	sing	1.39Å	1.39Å	Aromatic
C7	C6	doub	1.39Å	1.38Å	Aromatic
C7	C8	sing	1.39Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
C9	C8	sing	1.48Å	1.51Å
C9	C10	sing	1.47Å	1.49Å
C8	N	doub	1.33Å	1.34Å	Aromatic
C5	C4	doub	1.40Å	1.39Å	Aromatic
N	C4	sing	1.32Å	1.35Å	Aromatic
C4	C3	sing	1.48Å	1.48Å
C3	C2	doub	1.39Å	1.40Å	Aromatic
C18	O2	sing	1.36Å	1.36Å
C18	C1	doub	1.39Å	1.40Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C15	C10	doub	1.40Å	1.39Å	Aromatic
C15	C14	sing	1.38Å	1.39Å	Aromatic
C1	C	sing	1.51Å	1.51Å
C10	C11	sing	1.40Å	1.39Å	Aromatic
O1	C14	sing	1.36Å	1.36Å
C14	C13	doub	1.39Å	1.38Å	Aromatic
C11	C12	doub	1.38Å	1.38Å	Aromatic
C13	C12	sing	1.39Å	1.37Å	Aromatic
C13	F	sing	1.35Å	1.36Å
C2	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
O1	H5	sing	0.97Å	0.95Å
O2	H6	sing	0.97Å	0.95Å
C12	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C15	H9	sing	1.08Å	1.08Å
C16	H10	sing	1.08Å	1.08Å
C17	H11	sing	1.08Å	1.08Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C9	C8	120.1°	119.9°
O	C9	C10	119.4°	120.0°
C17	C16	C3	120.8°	119.9°
C16	C17	C18	120.2°	120.1°
C17	C16	H10	119.6°	120.1°
C16	C17	H11	119.9°	120.0°
C16	C3	C4	121.1°	120.1°
C16	C3	C2	118.2°	119.9°
C3	C16	H10	119.6°	120.0°
C17	C18	O2	120.9°	119.9°
C17	C18	C1	120.6°	120.1°
C18	C17	H11	119.9°	120.0°
C6	C7	C8	118.3°	119.2°
C7	C6	C5	119.5°	118.6°
C7	C6	H3	120.2°	120.7°
C6	C7	H4	120.8°	120.4°
C7	C8	C9	120.7°	119.6°
C7	C8	N	122.9°	120.7°
C8	C7	H4	120.9°	120.4°
C6	C5	C4	118.8°	119.2°
C6	C5	H2	120.6°	120.4°
C5	C6	H3	120.2°	120.7°
C8	C9	C10	120.5°	120.0°
C9	C8	N	116.4°	119.7°
C9	C10	C15	119.6°	120.1°
C9	C10	C11	120.9°	120.1°
C8	N	C4	118.2°	121.5°
C5	C4	N	122.2°	120.7°
C5	C4	C3	122.2°	119.7°
C4	C5	H2	120.6°	120.4°
N	C4	C3	115.6°	119.6°
C4	C3	C2	120.7°	120.1°
C3	C2	C1	122.4°	119.9°
C3	C2	H1	118.8°	120.1°
O2	C18	C1	118.5°	119.9°
C18	O2	H6	109.5°	114.0°
C18	C1	C2	117.8°	120.1°
C18	C1	C	121.0°	120.0°
C2	C1	C	121.2°	120.0°
C1	C2	H1	118.8°	120.0°
C10	C15	C14	120.2°	119.8°
C15	C10	C11	119.5°	119.8°
C10	C15	H9	119.9°	120.1°
C15	C14	O1	118.4°	120.0°
C15	C14	C13	118.5°	120.0°
C14	C15	H9	119.9°	120.1°
C1	C	H12	109.5°	109.5°
C1	C	H13	109.5°	109.5°
C1	C	H14	109.5°	109.4°
C10	C11	C12	120.7°	119.9°
C10	C11	H8	119.7°	120.0°
O1	C14	C13	123.2°	120.0°
C14	O1	H5	109.5°	113.9°
C14	C13	C12	122.4°	120.2°
C14	C13	F	117.8°	119.9°
C11	C12	C13	118.8°	120.3°
C11	C12	H7	120.6°	119.9°
C12	C11	H8	119.6°	120.1°
C12	C13	F	119.8°	120.0°
C13	C12	H7	120.6°	119.9°
H12	C	H13	109.4°	109.5°
H12	C	H14	109.5°	109.4°
H13	C	H14	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C9	C8	C7	56.3°	3.4°
O	C9	C8	C10	178.6°	179.9°
O	C9	C8	N	122.5°	176.8°
O	C9	C10	C15	23.9°	6.7°
O	C9	C10	C11	156.0°	173.6°
C17	C16	C3	H10	180.0°	179.7°
C16	C17	C18	H11	180.0°	179.8°
C17	C16	C3	C4	179.8°	180.0°
C17	C16	C3	C2	0.2°	0.0°
C16	C17	C18	O2	179.3°	180.0°
C16	C17	C18	C1	0.1°	0.5°
C3	C16	C17	C18	0.2°	0.2°
C16	C3	C4	C5	154.5°	0.0°
C16	C3	C4	N	23.9°	179.8°
C16	C3	C4	C2	179.6°	180.0°
C16	C3	C2	C1	0.1°	0.0°
C16	C3	C2	H1	179.9°	180.0°
C3	C16	C17	H11	179.8°	180.0°
C17	C18	O2	C1	179.3°	179.5°
C17	C18	C1	C2	0.4°	0.5°
C17	C18	C1	C	178.8°	179.7°
C17	C18	O2	H6	180.0°	90.0°
C18	C17	C16	H10	179.8°	180.0°
C6	C7	C8	H4	180.0°	180.0°
C7	C6	C5	H3	180.0°	180.0°
C6	C7	C8	C9	178.5°	180.0°
C6	C7	C8	N	0.2°	0.2°
C7	C6	C5	C4	0.1°	0.0°
C7	C6	C5	H2	180.0°	180.0°
C8	C7	C6	C5	0.0°	0.0°
C7	C8	C9	N	178.8°	179.8°
C7	C8	C9	C10	125.0°	176.7°
C7	C8	N	C4	0.6°	0.4°
C8	C7	C6	H3	179.9°	180.0°
C6	C5	C4	H2	180.0°	179.9°
C6	C5	C4	N	0.4°	0.2°
C6	C5	C4	C3	177.9°	180.0°
C5	C6	C7	H4	179.9°	180.0°
C9	C8	N	C4	178.2°	179.8°
C8	C9	C10	C15	154.8°	173.3°
C8	C9	C10	C11	25.3°	6.4°
C9	C8	C7	H4	1.5°	0.0°
C10	C9	C8	N	56.2°	3.2°
C9	C10	C15	C11	179.9°	179.7°
C9	C10	C15	C14	179.8°	179.9°
C9	C10	C11	C12	179.2°	180.0°
C9	C10	C11	H8	0.8°	0.0°
C9	C10	C15	H9	0.1°	0.0°
C8	N	C4	C5	0.7°	0.5°
C8	N	C4	C3	177.7°	179.8°
N	C8	C7	H4	179.8°	179.8°
C5	C4	N	C3	178.4°	179.7°
C5	C4	C3	C2	25.9°	180.0°
C4	C5	C6	H3	180.0°	180.0°
N	C4	C3	C2	155.7°	0.3°
N	C4	C5	H2	179.6°	179.8°
C4	C3	C2	C1	179.5°	180.0°
C4	C3	C2	H1	0.5°	0.1°
C3	C4	C5	H2	2.1°	0.1°
C4	C3	C16	H10	0.2°	0.3°
C3	C2	C1	C18	0.4°	0.2°
C3	C2	C1	H1	180.0°	180.0°
C3	C2	C1	C	178.7°	180.0°
C2	C3	C16	H10	179.8°	179.7°
O2	C18	C1	C2	179.6°	180.0°
O2	C18	C1	C	0.5°	0.3°
O2	C18	C17	H11	0.7°	0.2°
C18	C1	C2	C	179.1°	179.8°
C18	C1	C2	H1	179.6°	179.8°
C1	C18	O2	H6	0.7°	90.5°
C1	C18	C17	H11	179.9°	179.7°
C18	C1	C	H12	89.6°	90.3°
C18	C1	C	H13	150.4°	29.8°
C18	C1	C	H14	30.5°	149.7°
C2	C1	C	H12	89.5°	89.9°
C2	C1	C	H13	30.5°	150.0°
C2	C1	C	H14	150.5°	30.1°
C10	C15	C14	H9	180.0°	179.9°
C10	C15	C14	O1	178.8°	179.7°
C10	C15	C14	C13	1.2°	0.0°
C15	C10	C11	C12	0.7°	0.3°
C15	C10	C11	H8	179.3°	179.7°
C14	C15	C10	C11	0.2°	0.2°
C15	C14	O1	C13	180.0°	179.6°
C15	C14	C13	C12	1.4°	0.3°
C15	C14	C13	F	176.6°	179.7°
C15	C14	O1	H5	180.0°	90.4°
C	C1	C2	H1	1.3°	0.0°
C1	C	H12	H13	120.0°	120.0°
C1	C	H12	H14	120.0°	120.0°
C1	C	H13	H14	120.0°	120.0°
C10	C11	C12	H8	180.0°	180.0°
C10	C11	C12	C13	0.6°	0.0°
C10	C11	C12	H7	179.4°	179.7°
C11	C10	C15	H9	179.8°	179.7°
O1	C14	C13	C12	178.7°	179.9°
O1	C14	C13	F	3.3°	0.0°
O1	C14	C15	H9	1.2°	0.4°
C14	C13	C12	C11	0.5°	0.2°
C14	C13	C12	F	177.9°	179.9°
C13	C14	O1	H5	0.1°	90.0°
C14	C13	C12	H7	179.5°	180.0°
C13	C14	C15	H9	178.8°	179.9°
C11	C12	C13	H7	180.0°	179.8°
C11	C12	C13	F	177.5°	179.7°
C13	C12	C11	H8	179.4°	179.9°
F	C13	C12	H7	2.5°	0.1°
H2	C5	C6	H3	0.0°	0.0°
H3	C6	C7	H4	0.1°	0.0°
H7	C12	C11	H8	0.6°	0.3°
H10	C16	C17	H11	0.2°	0.2°
H12	C	H13	H14	120.0°	120.0°

Release date:	2016-12-21
Definition date:	2016-06-04
Last modified:	2016-12-16
Release status:	REL
Processing site:	EBI
Derived from:	5L7T