T5J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.49Å
C2	C3	sing	1.38Å	1.38Å	Aromatic
C2	C7	doub	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.39Å	1.39Å	Aromatic
C5	C6	doub	1.39Å	1.38Å	Aromatic
C5	N9	sing	1.40Å	1.40Å
C6	C7	sing	1.38Å	1.38Å	Aromatic
C7	F8	sing	1.35Å	1.35Å
N9	C10	sing	1.39Å	1.41Å
C10	C11	sing	1.40Å	1.38Å	Aromatic
C10	N15	doub	1.32Å	1.34Å	Aromatic
C11	C12	doub	1.36Å	1.38Å	Aromatic
C12	C13	sing	1.41Å	1.40Å	Aromatic
C12	C21	sing	1.51Å	1.50Å
C13	C14	doub	1.41Å	1.39Å	Aromatic
C13	C19	sing	1.41Å	1.39Å	Aromatic
C14	N15	sing	1.34Å	1.34Å	Aromatic
C14	C16	sing	1.41Å	1.38Å	Aromatic
C16	C17	doub	1.36Å	1.38Å	Aromatic
C17	C18	sing	1.39Å	1.38Å	Aromatic
C18	C19	doub	1.38Å	1.38Å	Aromatic
C19	O20	sing	1.36Å	1.37Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C1	H13C	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
N9	H9	sing	0.97Å	1.00Å
C11	H11	sing	1.08Å	1.08Å
C21	H211	sing	1.09Å	1.10Å
C21	H212	sing	1.09Å	1.10Å
C21	H213	sing	1.09Å	1.10Å
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
O20	H20	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	119.5°	119.9°
C1	C2	C7	121.4°	119.9°
C2	C1	H11C	109.5°	109.5°
C2	C1	H12C	109.5°	109.4°
C2	C1	H13C	109.5°	109.5°
C3	C2	C7	119.1°	120.1°
C2	C3	C4	119.7°	120.1°
C2	C3	H3	120.2°	120.0°
C2	C7	C6	121.1°	120.0°
C2	C7	F8	120.6°	120.0°
C3	C4	C5	121.4°	120.0°
C4	C3	H3	120.2°	120.0°
C3	C4	H4	119.3°	120.0°
C4	C5	C6	118.7°	119.8°
C4	C5	N9	123.1°	120.1°
C5	C4	H4	119.3°	120.0°
C6	C5	N9	118.1°	120.0°
C5	C6	C7	119.9°	119.9°
C5	C6	H6	120.1°	120.1°
C5	N9	C10	126.7°	120.0°
C5	N9	H9	116.6°	120.0°
C6	C7	F8	118.3°	120.0°
C7	C6	H6	120.0°	120.0°
N9	C10	C11	117.6°	119.3°
N9	C10	N15	120.9°	119.2°
C10	N9	H9	116.7°	120.0°
C11	C10	N15	121.5°	121.5°
C10	C11	C12	120.1°	119.9°
C10	C11	H11	119.9°	120.1°
C10	N15	C14	119.1°	121.2°
C11	C12	C13	118.8°	118.3°
C11	C12	C21	115.2°	120.9°
C12	C11	H11	120.0°	120.0°
C13	C12	C21	126.0°	120.9°
C12	C13	C14	117.7°	119.2°
C12	C13	C19	125.2°	121.2°
C12	C21	H211	109.5°	109.4°
C12	C21	H212	109.5°	109.5°
C12	C21	H213	109.4°	109.4°
C14	C13	C19	117.1°	119.6°
C13	C14	N15	122.8°	119.9°
C13	C14	C16	119.4°	119.3°
C13	C19	C18	123.1°	119.4°
C13	C19	O20	121.4°	120.3°
N15	C14	C16	117.8°	120.8°
C14	C16	C17	122.6°	120.0°
C14	C16	H16	118.7°	120.0°
C16	C17	C18	118.6°	121.1°
C17	C16	H16	118.7°	120.0°
C16	C17	H17	120.7°	119.4°
C17	C18	C19	119.2°	120.6°
C18	C17	H17	120.7°	119.5°
C17	C18	H18	120.4°	119.7°
C18	C19	O20	115.6°	120.3°
C19	C18	H18	120.4°	119.7°
C19	O20	H20	109.5°	114.0°
H11C	C1	H12C	109.4°	109.5°
H11C	C1	H13C	109.5°	109.4°
H12C	C1	H13C	109.5°	109.5°
H211	C21	H212	109.5°	109.5°
H211	C21	H213	109.5°	109.4°
H212	C21	H213	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C7	179.9°	179.7°
C1	C2	C3	C4	179.8°	180.0°
C1	C2	C7	C6	179.8°	179.7°
C1	C2	C7	F8	0.4°	0.0°
C2	C1	H11C	H12C	120.0°	120.0°
C2	C1	H11C	H13C	120.1°	120.0°
C2	C1	H12C	H13C	120.0°	120.0°
C1	C2	C3	H3	0.2°	0.0°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	0.6°	0.1°
C3	C2	C7	C6	0.1°	0.6°
C3	C2	C7	F8	179.5°	179.7°
C3	C2	C1	H11C	90.0°	90.0°
C3	C2	C1	H12C	150.1°	150.0°
C3	C2	C1	H13C	30.1°	30.0°
C2	C3	C4	H4	179.4°	180.0°
C7	C2	C3	C4	0.1°	0.4°
C2	C7	C6	C5	0.5°	0.5°
C2	C7	C6	F8	179.4°	179.7°
C7	C2	C1	H11C	89.9°	90.3°
C7	C2	C1	H12C	30.0°	29.7°
C7	C2	C1	H13C	150.1°	149.7°
C7	C2	C3	H3	179.9°	179.7°
C2	C7	C6	H6	179.5°	179.7°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	1.0°	0.1°
C3	C4	C5	N9	179.2°	180.0°
C4	C5	C6	N9	178.3°	180.0°
C4	C5	C6	C7	1.0°	0.3°
C4	C5	N9	C10	31.0°	142.7°
C5	C4	C3	H3	179.4°	180.0°
C4	C5	C6	H6	179.0°	180.0°
C4	C5	N9	H9	149.0°	37.3°
C5	C6	C7	H6	180.0°	179.7°
C5	C6	C7	F8	180.0°	179.7°
C6	C5	N9	C10	150.9°	37.3°
C6	C5	C4	H4	179.0°	180.0°
C6	C5	N9	H9	29.2°	142.7°
N9	C5	C6	C7	179.2°	179.8°
C5	N9	C10	H9	180.0°	180.0°
C5	N9	C10	C11	165.1°	174.1°
C5	N9	C10	N15	16.3°	6.2°
N9	C5	C4	H4	0.8°	0.0°
N9	C5	C6	H6	0.8°	0.0°
F8	C7	C6	H6	0.0°	0.0°
N9	C10	C11	N15	178.5°	179.8°
N9	C10	C11	C12	179.8°	180.0°
N9	C10	N15	C14	179.3°	179.8°
N9	C10	C11	H11	0.2°	0.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.0°	0.0°
C10	C11	C12	C21	179.3°	180.0°
C11	C10	N15	C14	2.2°	0.5°
C11	C10	N9	H9	14.9°	6.0°
N15	C10	C11	C12	1.2°	0.2°
C10	N15	C14	C13	2.0°	0.5°
C10	N15	C14	C16	177.7°	179.8°
N15	C10	N9	H9	163.7°	173.8°
N15	C10	C11	H11	178.8°	179.8°
C11	C12	C13	C21	179.1°	180.0°
C11	C12	C13	C14	0.2°	0.0°
C11	C12	C13	C19	180.0°	180.0°
C11	C12	C21	H211	89.7°	97.0°
C11	C12	C21	H212	150.3°	143.0°
C11	C12	C21	H213	30.3°	22.9°
C12	C13	C14	C19	179.9°	179.9°
C12	C13	C14	N15	0.8°	0.3°
C12	C13	C14	C16	178.9°	180.0°
C12	C13	C19	C18	179.3°	180.0°
C12	C13	C19	O20	0.1°	0.0°
C13	C12	C11	H11	180.0°	180.0°
C13	C12	C21	H211	89.5°	83.0°
C13	C12	C21	H212	30.5°	37.0°
C13	C12	C21	H213	150.5°	157.1°
C21	C12	C13	C14	179.0°	179.9°
C21	C12	C13	C19	0.9°	0.0°
C21	C12	C11	H11	0.7°	0.0°
C12	C21	H211	H212	120.0°	120.0°
C12	C21	H211	H213	120.0°	119.9°
C12	C21	H212	H213	120.0°	120.0°
C13	C14	N15	C16	179.7°	179.7°
C13	C14	C16	C17	0.6°	0.1°
C14	C13	C19	C18	0.8°	0.1°
C14	C13	C19	O20	179.8°	179.9°
C13	C14	C16	H16	179.4°	180.0°
C19	C13	C14	N15	179.1°	179.8°
C19	C13	C14	C16	1.3°	0.1°
C13	C19	C18	C17	0.3°	0.1°
C13	C19	C18	O20	179.4°	180.0°
C13	C19	C18	H18	179.7°	180.0°
C13	C19	O20	H20	180.0°	90.1°
N15	C14	C16	C17	179.7°	179.7°
N15	C14	C16	H16	0.3°	0.3°
C14	C16	C17	H16	180.0°	180.0°
C14	C16	C17	C18	0.6°	0.0°
C14	C16	C17	H17	179.4°	179.9°
C16	C17	C18	H17	180.0°	179.9°
C16	C17	C18	C19	1.0°	0.0°
C16	C17	C18	H18	179.0°	180.0°
C17	C18	C19	H18	180.0°	180.0°
C17	C18	C19	O20	179.1°	180.0°
C18	C17	C16	H16	179.4°	180.0°
C19	C18	C17	H17	179.0°	180.0°
C18	C19	O20	H20	0.6°	89.9°
O20	C19	C18	H18	0.9°	0.0°
H11C	C1	H12C	H13C	120.0°	120.0°
H3	C3	C4	H4	0.6°	0.0°
H211	C21	H212	H213	120.0°	120.0°
H16	C16	C17	H17	0.6°	0.1°
H17	C17	C18	H18	1.0°	0.1°

Release date:	2015-05-13
Definition date:	2015-03-08
Last modified:	2015-05-08
Release status:	REL
Processing site:	EBI
Derived from:	5ALJ