UDY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C03	C02	doub	1.38Å	1.37Å	Aromatic
C03	N04	sing	1.32Å	1.31Å	Aromatic
C02	C01	sing	1.39Å	1.38Å	Aromatic
N04	C05	doub	1.33Å	1.31Å	Aromatic
C01	C06	doub	1.38Å	1.36Å	Aromatic
C05	C06	sing	1.40Å	1.37Å	Aromatic
C05	C07	sing	1.48Å	1.34Å
N11	C07	sing	1.33Å	1.31Å	Aromatic
N11	C10	doub	1.30Å	1.32Å	Aromatic
S21	C20	sing	1.76Å	1.74Å	Aromatic
S21	C13	sing	1.76Å	1.72Å	Aromatic
C07	C08	doub	1.35Å	1.37Å	Aromatic
C19	C20	sing	1.39Å	1.40Å	Aromatic
C19	C18	doub	1.38Å	1.40Å	Aromatic
C10	N12	sing	1.39Å	1.45Å
C10	S09	sing	1.76Å	1.72Å	Aromatic
N12	C13	sing	1.38Å	1.45Å
C20	C15	doub	1.40Å	1.37Å	Aromatic
C08	S09	sing	1.76Å	1.70Å	Aromatic
C13	N14	doub	1.29Å	1.33Å	Aromatic
F22	C18	sing	1.35Å	1.37Å
C18	C17	sing	1.39Å	1.39Å	Aromatic
C15	N14	sing	1.35Å	1.37Å	Aromatic
C15	C16	sing	1.41Å	1.42Å	Aromatic
C17	C16	doub	1.37Å	1.38Å	Aromatic
N12	H1	sing	0.97Å	1.00Å
C17	H2	sing	1.08Å	1.08Å
C01	H3	sing	1.08Å	1.08Å
C02	H4	sing	1.08Å	1.08Å
C03	H5	sing	1.08Å	1.08Å
C06	H6	sing	1.08Å	1.08Å
C08	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C19	H9	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C02	C03	N04	119.3°	120.9°
C03	C02	C01	123.4°	119.4°
C03	C02	H4	118.3°	120.3°
C02	C03	H5	120.4°	119.5°
C03	N04	C05	119.0°	121.6°
N04	C03	H5	120.4°	119.6°
C02	C01	C06	115.5°	118.5°
C02	C01	H3	122.3°	120.7°
C01	C02	H4	118.3°	120.3°
N04	C05	C06	124.5°	120.5°
N04	C05	C07	119.8°	119.7°
C01	C06	C05	118.3°	119.1°
C06	C01	H3	122.3°	120.8°
C01	C06	H6	120.8°	120.5°
C06	C05	C07	115.7°	119.7°
C05	C06	H6	120.9°	120.4°
C05	C07	N11	123.7°	122.4°
C05	C07	C08	115.9°	122.4°
C07	N11	C10	114.5°	116.9°
N11	C07	C08	120.4°	115.2°
N11	C10	N12	125.4°	125.3°
N11	C10	S09	106.7°	109.5°
C20	S21	C13	96.2°	90.4°
S21	C20	C19	135.1°	131.2°
S21	C20	C15	104.3°	108.4°
S21	C13	N12	121.7°	124.8°
S21	C13	N14	106.0°	110.4°
C07	C08	S09	102.0°	108.3°
C07	C08	H7	129.0°	125.8°
C20	C19	C18	121.0°	120.2°
C19	C20	C15	120.7°	120.4°
C20	C19	H9	119.5°	119.9°
C19	C18	F22	120.2°	120.1°
C19	C18	C17	118.6°	119.9°
C18	C19	H9	119.5°	119.9°
N12	C10	S09	127.7°	125.3°
C10	N12	C13	137.3°	120.0°
C10	N12	H1	111.3°	120.0°
C10	S09	C08	96.3°	90.1°
N12	C13	N14	132.0°	124.8°
C13	N12	H1	111.3°	120.0°
C20	C15	N14	116.4°	112.9°
C20	C15	C16	118.3°	118.5°
S09	C08	H7	129.0°	125.8°
C13	N14	C15	117.1°	117.9°
F22	C18	C17	121.2°	120.0°
C18	C17	C16	120.0°	120.5°
C18	C17	H2	120.0°	119.7°
N14	C15	C16	125.3°	128.7°
C15	C16	C17	121.3°	120.5°
C15	C16	H8	119.3°	119.8°
C16	C17	H2	120.0°	119.7°
C17	C16	H8	119.3°	119.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C02	C03	N04	H5	180.0°	179.9°
C03	C02	C01	H4	180.0°	179.9°
C02	C03	N04	C05	1.0°	0.1°
C03	C02	C01	C06	1.9°	0.0°
C03	C02	C01	H3	178.1°	179.7°
N04	C03	C02	C01	2.4°	0.1°
C03	N04	C05	C06	0.6°	0.1°
C03	N04	C05	C07	178.5°	179.9°
N04	C03	C02	H4	177.6°	179.9°
C02	C01	C06	H3	180.0°	179.8°
C02	C01	C06	C05	0.2°	0.0°
C01	C02	C03	H5	177.7°	179.9°
C02	C01	C06	H6	179.7°	179.7°
N04	C05	C06	C01	1.0°	0.0°
N04	C05	C06	C07	177.9°	180.0°
N04	C05	C07	N11	38.8°	179.9°
N04	C05	C07	C08	140.7°	0.0°
C05	N04	C03	H5	179.0°	180.0°
N04	C05	C06	H6	179.0°	179.7°
C01	C06	C05	H6	180.0°	179.7°
C01	C06	C05	C07	178.9°	180.0°
C06	C01	C02	H4	178.1°	179.9°
C06	C05	C07	N11	143.1°	0.1°
C06	C05	C07	C08	37.3°	180.0°
C05	C06	C01	H3	179.7°	179.8°
C05	C07	N11	C08	179.5°	180.0°
C05	C07	N11	C10	178.5°	179.8°
C05	C07	C08	S09	179.6°	180.0°
C07	C05	C06	H6	1.1°	0.3°
C05	C07	C08	H7	0.4°	0.0°
C07	N11	C10	N12	177.2°	180.0°
C07	N11	C10	S09	1.5°	0.3°
N11	C07	C08	S09	0.1°	0.1°
N11	C07	C08	H7	180.0°	179.9°
C10	N11	C07	C08	1.0°	0.1°
N11	C10	N12	S09	174.8°	179.6°
N11	C10	N12	C13	115.0°	179.7°
N11	C10	S09	C08	1.4°	0.2°
N11	C10	N12	H1	65.0°	0.4°
S21	C20	C19	C15	179.7°	179.9°
S21	C20	C19	C18	179.6°	179.8°
C20	S21	C13	N12	176.1°	180.0°
C20	S21	C13	N14	1.2°	0.3°
S21	C20	C15	N14	0.4°	0.1°
S21	C20	C15	C16	179.8°	179.8°
S21	C20	C19	H9	0.4°	0.1°
C13	S21	C20	C19	179.3°	179.9°
S21	C13	N12	C10	103.3°	0.4°
S21	C13	N12	N14	173.4°	179.6°
C13	S21	C20	C15	0.5°	0.2°
S21	C13	N14	C15	1.7°	0.3°
S21	C13	N12	H1	76.7°	179.8°
C07	C08	S09	C10	0.8°	0.2°
C07	C08	S09	H7	180.0°	180.0°
C20	C19	C18	H9	180.0°	179.9°
C20	C19	C18	F22	179.8°	179.9°
C20	C19	C18	C17	0.5°	0.1°
C19	C20	C15	N14	179.8°	180.0°
C19	C20	C15	C16	0.4°	0.0°
C18	C19	C20	C15	0.1°	0.0°
C19	C18	F22	C17	179.6°	179.8°
C19	C18	C17	C16	0.5°	0.2°
C19	C18	C17	H2	179.6°	180.0°
C10	N12	C13	H1	180.0°	179.9°
N12	C10	S09	C08	176.9°	179.9°
C10	N12	C13	N14	83.3°	180.0°
S09	C10	N12	C13	70.2°	0.1°
S09	C10	N12	H1	109.8°	180.0°
C10	S09	C08	H7	179.2°	179.8°
N12	C13	N14	C15	175.8°	179.9°
C20	C15	N14	C13	1.5°	0.1°
C20	C15	N14	C16	179.4°	180.0°
C20	C15	C16	C17	0.5°	0.1°
C20	C15	C16	H8	179.5°	180.0°
C15	C20	C19	H9	179.9°	180.0°
C13	N14	C15	C16	179.2°	179.9°
N14	C13	N12	H1	96.7°	0.1°
F22	C18	C17	C16	179.9°	180.0°
F22	C18	C17	H2	0.1°	0.2°
F22	C18	C19	H9	0.1°	0.2°
C18	C17	C16	C15	0.0°	0.2°
C18	C17	C16	H2	180.0°	179.8°
C18	C17	C16	H8	180.0°	179.9°
C17	C18	C19	H9	179.5°	179.9°
N14	C15	C16	C17	179.8°	179.9°
N14	C15	C16	H8	0.2°	0.0°
C15	C16	C17	H8	180.0°	179.9°
C15	C16	C17	H2	180.0°	180.0°
H2	C17	C16	H8	0.1°	0.1°
H3	C01	C02	H4	1.9°	0.3°
H3	C01	C06	H6	0.3°	0.1°
H4	C02	C03	H5	2.3°	0.0°

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