Q2N

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F21	C18	sing	1.35Å	1.35Å
C17	C18	doub	1.39Å	1.38Å	Aromatic
C17	C16	sing	1.38Å	1.37Å	Aromatic
C18	C19	sing	1.38Å	1.38Å	Aromatic
C16	C15	doub	1.38Å	1.38Å	Aromatic
S09	C08	sing	1.76Å	1.72Å	Aromatic
S09	C10	sing	1.76Å	1.72Å	Aromatic
C19	C20	doub	1.38Å	1.37Å	Aromatic
O22	C13	doub	1.21Å	1.19Å
C08	C07	doub	1.35Å	1.38Å	Aromatic
C15	C20	sing	1.38Å	1.38Å	Aromatic
C15	C14	sing	1.51Å	1.51Å
C13	C14	sing	1.51Å	1.53Å
C13	N12	sing	1.35Å	1.46Å
C10	N12	sing	1.39Å	1.45Å
C10	N11	doub	1.30Å	1.33Å	Aromatic
N04	C03	doub	1.32Å	1.32Å	Aromatic
N04	C05	sing	1.33Å	1.32Å	Aromatic
C07	N11	sing	1.33Å	1.33Å	Aromatic
C07	C05	sing	1.48Å	1.38Å
C03	C02	sing	1.38Å	1.38Å	Aromatic
C05	C06	doub	1.39Å	1.38Å	Aromatic
C02	C01	doub	1.39Å	1.39Å	Aromatic
C06	C01	sing	1.38Å	1.39Å	Aromatic
N12	H1	sing	0.97Å	1.00Å
C17	H2	sing	1.08Å	1.08Å
C20	H3	sing	1.08Å	1.08Å
C01	H4	sing	1.08Å	1.08Å
C02	H5	sing	1.08Å	1.08Å
C03	H6	sing	1.08Å	1.08Å
C06	H7	sing	1.08Å	1.08Å
C08	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C16	H11	sing	1.08Å	1.08Å
C19	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F21	C18	C17	118.8°	120.0°
F21	C18	C19	119.6°	120.1°
C18	C17	C16	119.5°	120.0°
C17	C18	C19	121.7°	119.9°
C18	C17	H2	120.3°	120.0°
C17	C16	C15	119.1°	120.0°
C16	C17	H2	120.2°	120.0°
C17	C16	H11	120.4°	120.0°
C18	C19	C20	118.6°	120.0°
C18	C19	H12	120.7°	120.0°
C16	C15	C20	121.0°	120.0°
C16	C15	C14	122.4°	120.0°
C15	C16	H11	120.5°	120.0°
C08	S09	C10	95.5°	90.0°
S09	C08	C07	104.3°	108.2°
S09	C08	H8	127.9°	125.9°
S09	C10	N12	124.8°	125.3°
S09	C10	N11	106.8°	109.4°
C19	C20	C15	120.1°	120.0°
C19	C20	H3	119.9°	120.0°
C20	C19	H12	120.7°	120.0°
O22	C13	C14	120.7°	120.0°
O22	C13	N12	122.4°	120.0°
C08	C07	N11	117.3°	115.3°
C08	C07	C05	117.6°	122.4°
C07	C08	H8	127.9°	125.9°
C20	C15	C14	116.5°	120.0°
C15	C20	H3	119.9°	120.0°
C15	C14	C13	116.8°	109.5°
C15	C14	H9	107.6°	109.5°
C15	C14	H10	107.6°	109.4°
C14	C13	N12	116.8°	120.0°
C13	C14	H9	107.6°	109.5°
C13	C14	H10	107.6°	109.5°
C13	N12	C10	123.7°	120.0°
C13	N12	H1	118.2°	120.1°
N12	C10	N11	128.5°	125.3°
C10	N12	H1	118.1°	119.9°
C10	N11	C07	116.2°	117.0°
C03	N04	C05	122.6°	121.6°
N04	C03	C02	119.7°	120.9°
N04	C03	H6	120.1°	119.6°
N04	C05	C07	118.6°	119.7°
N04	C05	C06	120.5°	120.6°
N11	C07	C05	125.2°	122.3°
C07	C05	C06	120.9°	119.7°
C03	C02	C01	119.4°	119.4°
C03	C02	H5	120.3°	120.3°
C02	C03	H6	120.1°	119.5°
C05	C06	C01	118.8°	119.1°
C05	C06	H7	120.6°	120.5°
C02	C01	C06	119.0°	118.5°
C02	C01	H4	120.5°	120.7°
C01	C02	H5	120.3°	120.3°
C06	C01	H4	120.5°	120.8°
C01	C06	H7	120.6°	120.4°
H9	C14	H10	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F21	C18	C17	C19	179.8°	179.3°
F21	C18	C17	C16	179.8°	180.0°
F21	C18	C19	C20	179.8°	179.8°
F21	C18	C17	H2	0.2°	0.7°
F21	C18	C19	H12	0.2°	0.7°
C18	C17	C16	H2	180.0°	179.3°
C18	C17	C16	C15	0.3°	0.4°
C17	C18	C19	C20	0.0°	0.5°
C18	C17	C16	H11	179.7°	179.5°
C17	C18	C19	H12	180.0°	180.0°
C16	C17	C18	C19	0.0°	0.7°
C17	C16	C15	H11	180.0°	179.9°
C17	C16	C15	C20	0.6°	0.1°
C17	C16	C15	C14	179.6°	179.7°
C18	C19	C20	H12	180.0°	179.5°
C18	C19	C20	C15	0.3°	0.1°
C19	C18	C17	H2	180.0°	180.0°
C18	C19	C20	H3	179.7°	180.0°
C16	C15	C20	C19	0.6°	0.3°
C16	C15	C20	C14	179.1°	179.6°
C16	C15	C14	C13	0.7°	89.7°
C15	C16	C17	H2	179.7°	179.7°
C16	C15	C20	H3	179.4°	179.7°
C16	C15	C14	H9	121.8°	150.3°
C16	C15	C14	H10	120.4°	30.3°
S09	C08	C07	H8	180.0°	179.9°
C08	S09	C10	N12	179.2°	180.0°
C08	S09	C10	N11	0.4°	0.2°
S09	C08	C07	N11	0.5°	0.1°
S09	C08	C07	C05	179.7°	179.8°
C10	S09	C08	C07	0.5°	0.2°
S09	C10	N12	C13	14.6°	0.3°
S09	C10	N12	N11	178.5°	179.7°
S09	C10	N11	C07	0.2°	0.3°
S09	C10	N12	H1	165.5°	179.7°
C10	S09	C08	H8	179.5°	179.9°
C19	C20	C15	H3	180.0°	180.0°
C19	C20	C15	C14	179.7°	180.0°
O22	C13	C14	C15	41.0°	0.0°
O22	C13	C14	N12	177.6°	180.0°
O22	C13	N12	C10	2.9°	0.0°
O22	C13	N12	H1	177.1°	180.0°
O22	C13	C14	H9	80.0°	120.0°
O22	C13	C14	H10	162.1°	120.0°
C08	C07	N11	C10	0.2°	0.1°
C08	C07	C05	N04	37.1°	0.1°
C08	C07	N11	C05	179.2°	179.9°
C08	C07	C05	C06	141.1°	179.9°
C20	C15	C14	C13	179.8°	90.0°
C20	C15	C14	H9	59.1°	30.1°
C20	C15	C14	H10	58.7°	150.0°
C20	C15	C16	H11	179.4°	180.0°
C15	C20	C19	H12	179.7°	179.4°
C15	C14	C13	H9	121.1°	120.0°
C15	C14	C13	H10	121.1°	120.0°
C15	C14	C13	N12	141.4°	180.0°
C14	C15	C20	H3	0.3°	0.0°
C15	C14	H9	H10	116.6°	119.9°
C14	C15	C16	H11	0.3°	0.3°
C14	C13	N12	C10	179.6°	180.0°
C14	C13	N12	H1	0.5°	0.0°
C13	C14	H9	H10	116.7°	120.0°
C13	N12	C10	H1	180.0°	180.0°
C13	N12	C10	N11	166.9°	180.0°
N12	C13	C14	H9	97.5°	60.0°
N12	C13	C14	H10	20.3°	60.1°
N12	C10	N11	C07	178.9°	180.0°
C10	N11	C07	C05	179.3°	180.0°
N11	C10	N12	H1	13.0°	0.0°
C03	N04	C05	C07	179.1°	180.0°
N04	C03	C02	H6	180.0°	179.9°
C03	N04	C05	C06	0.8°	0.3°
N04	C03	C02	C01	0.4°	0.1°
N04	C03	C02	H5	179.6°	180.0°
N04	C05	C07	N11	143.7°	180.0°
N04	C05	C07	C06	178.3°	179.7°
C05	N04	C03	C02	0.3°	0.1°
N04	C05	C06	C01	0.6°	0.6°
C05	N04	C03	H6	179.7°	180.0°
N04	C05	C06	H7	179.4°	180.0°
N11	C07	C05	C06	38.0°	0.3°
N11	C07	C08	H8	179.5°	180.0°
C07	C05	C06	C01	178.9°	179.7°
C07	C05	C06	H7	1.1°	0.3°
C05	C07	C08	H8	0.3°	0.1°
C03	C02	C01	H5	180.0°	179.9°
C03	C02	C01	C06	0.5°	0.2°
C03	C02	C01	H4	179.5°	179.9°
C05	C06	C01	C02	0.0°	0.6°
C05	C06	C01	H7	180.0°	179.5°
C05	C06	C01	H4	180.0°	179.7°
C02	C01	C06	H4	180.0°	179.7°
C01	C02	C03	H6	179.7°	180.0°
C02	C01	C06	H7	180.0°	180.0°
C06	C01	C02	H5	179.5°	179.7°
H2	C17	C16	H11	0.3°	0.2°
H3	C20	C19	H12	0.3°	0.5°
H4	C01	C02	H5	0.5°	0.0°
H4	C01	C06	H7	0.0°	0.3°
H5	C02	C03	H6	0.3°	0.1°

Release date:	2017-10-25
Definition date:	2017-01-27
Last modified:	2017-10-20
Release status:	REL
Processing site:	EBI
Derived from:	5MYL