S71

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N22	C22	sing	1.39Å	1.36Å
C22	C23	sing	1.39Å	1.41Å	Aromatic
C22	N21	doub	1.32Å	1.35Å	Aromatic
C23	C24	doub	1.38Å	1.39Å	Aromatic
C24	C27	sing	1.51Å	1.52Å
C24	C25	sing	1.39Å	1.40Å	Aromatic
C25	C26	doub	1.38Å	1.39Å	Aromatic
N21	C26	sing	1.32Å	1.37Å	Aromatic
C26	C20	sing	1.51Å	1.52Å
C20	C17	sing	1.53Å	1.52Å
C17	C18	sing	1.53Å	1.53Å
C17	C15	sing	1.51Å	1.50Å
C18	N19	sing	1.47Å	1.44Å
C15	C16	sing	1.38Å	1.39Å	Aromatic
C15	C14	doub	1.39Å	1.40Å	Aromatic
C16	N11	doub	1.32Å	1.34Å	Aromatic
N11	C12	sing	1.32Å	1.36Å	Aromatic
C12	C13	doub	1.38Å	1.40Å	Aromatic
C14	C13	sing	1.39Å	1.39Å	Aromatic
C13	C09	sing	1.51Å	1.52Å
C09	C08	sing	1.53Å	1.51Å
C08	C06	sing	1.51Å	1.54Å
C06	C05	sing	1.38Å	1.41Å	Aromatic
C06	N01	doub	1.32Å	1.35Å	Aromatic
C05	C04	doub	1.39Å	1.42Å	Aromatic
C04	C07	sing	1.51Å	1.51Å
C04	C03	sing	1.38Å	1.39Å	Aromatic
N01	C02	sing	1.32Å	1.35Å	Aromatic
C02	N02	sing	1.39Å	1.35Å
C02	C03	doub	1.39Å	1.40Å	Aromatic
N22	H221	sing	0.97Å	1.00Å
N22	H222	sing	0.97Å	1.00Å
C23	H23	sing	1.08Å	1.08Å
C27	H271	sing	1.09Å	1.10Å
C27	H272	sing	1.09Å	1.10Å
C27	H273	sing	1.09Å	1.10Å
C25	H25	sing	1.08Å	1.08Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C17	H17	sing	1.09Å	1.10Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
N19	H191	sing	1.01Å	1.00Å
N19	H192	sing	1.01Å	1.00Å
C16	H16	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C09	H091	sing	1.09Å	1.10Å
C09	H092	sing	1.09Å	1.10Å
C08	H081	sing	1.09Å	1.10Å
C08	H082	sing	1.09Å	1.10Å
C05	H05	sing	1.08Å	1.08Å
C07	H071	sing	1.09Å	1.10Å
C07	H072	sing	1.09Å	1.10Å
C07	H073	sing	1.09Å	1.10Å
C03	H03	sing	1.08Å	1.08Å
N02	H021	sing	0.97Å	1.00Å
N02	H022	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N22	C22	C23	119.5°	119.7°
N22	C22	N21	121.0°	119.7°
C22	N22	H221	109.5°	120.0°
C22	N22	H222	109.4°	120.0°
C23	C22	N21	119.5°	120.6°
C22	C23	C24	120.0°	119.1°
C22	C23	H23	120.0°	120.5°
C22	N21	C26	121.3°	121.6°
C23	C24	C27	120.4°	120.8°
C23	C24	C25	119.2°	118.5°
C24	C23	H23	120.0°	120.4°
C27	C24	C25	120.4°	120.7°
C24	C27	H271	109.5°	109.5°
C24	C27	H272	109.5°	109.5°
C24	C27	H273	109.4°	109.4°
C24	C25	C26	119.4°	119.3°
C24	C25	H25	120.3°	120.4°
C25	C26	N21	120.4°	120.8°
C25	C26	C20	118.0°	119.5°
C26	C25	H25	120.3°	120.3°
N21	C26	C20	121.5°	119.6°
C26	C20	C17	110.7°	109.4°
C26	C20	H201	109.2°	109.4°
C26	C20	H202	109.2°	109.5°
C20	C17	C18	113.6°	109.5°
C20	C17	C15	109.5°	109.4°
C17	C20	H201	109.2°	109.5°
C17	C20	H202	109.2°	109.5°
C20	C17	H17	105.8°	109.5°
C18	C17	C15	115.6°	109.5°
C17	C18	N19	110.5°	109.4°
C18	C17	H17	105.6°	109.5°
C17	C18	H181	109.2°	109.5°
C17	C18	H182	109.2°	109.5°
C17	C15	C16	123.6°	120.4°
C17	C15	C14	116.0°	120.4°
C15	C17	H17	106.0°	109.4°
N19	C18	H181	109.2°	109.5°
N19	C18	H182	109.2°	109.5°
C18	N19	H191	109.5°	111.0°
C18	N19	H192	109.5°	111.0°
C16	C15	C14	120.4°	119.1°
C15	C16	N11	119.3°	120.8°
C15	C16	H16	120.3°	119.6°
C15	C14	C13	118.9°	118.4°
C15	C14	H14	120.5°	120.8°
C16	N11	C12	121.9°	121.7°
N11	C16	H16	120.4°	119.6°
N11	C12	C13	120.5°	120.7°
N11	C12	H12	119.7°	119.6°
C12	C13	C14	118.9°	119.2°
C12	C13	C09	121.8°	120.4°
C13	C12	H12	119.7°	119.7°
C14	C13	C09	119.2°	120.4°
C13	C14	H14	120.5°	120.8°
C13	C09	C08	111.1°	109.5°
C13	C09	H091	109.1°	109.5°
C13	C09	H092	109.1°	109.5°
C09	C08	C06	115.0°	109.5°
C08	C09	H091	109.1°	109.5°
C08	C09	H092	109.1°	109.5°
C09	C08	H081	108.1°	109.5°
C09	C08	H082	108.1°	109.5°
C08	C06	C05	125.8°	119.5°
C08	C06	N01	115.6°	119.6°
C06	C08	H081	108.1°	109.5°
C06	C08	H082	108.1°	109.4°
C05	C06	N01	118.6°	120.9°
C06	C05	C04	119.0°	119.3°
C06	C05	H05	120.5°	120.4°
C06	N01	C02	123.6°	121.7°
C05	C04	C07	120.5°	120.7°
C05	C04	C03	120.2°	118.5°
C04	C05	H05	120.5°	120.4°
C07	C04	C03	119.2°	120.8°
C04	C07	H071	109.5°	109.4°
C04	C07	H072	109.5°	109.4°
C04	C07	H073	109.4°	109.5°
C04	C03	C02	118.6°	119.1°
C04	C03	H03	120.7°	120.4°
N01	C02	N02	118.0°	119.7°
N01	C02	C03	120.0°	120.6°
N02	C02	C03	122.0°	119.7°
C02	N02	H021	109.5°	120.0°
C02	N02	H022	109.5°	120.0°
C02	C03	H03	120.7°	120.5°
H221	N22	H222	109.5°	120.0°
H271	C27	H272	109.5°	109.5°
H271	C27	H273	109.5°	109.5°
H272	C27	H273	109.5°	109.5°
H201	C20	H202	109.5°	109.5°
H181	C18	H182	109.4°	109.5°
H191	N19	H192	109.5°	111.0°
H091	C09	H092	109.5°	109.5°
H081	C08	H082	109.5°	109.4°
H071	C07	H072	109.5°	109.5°
H071	C07	H073	109.5°	109.5°
H072	C07	H073	109.5°	109.5°
H021	N02	H022	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N22	C22	C23	N21	178.7°	179.7°
N22	C22	C23	C24	179.7°	180.0°
N22	C22	N21	C26	179.5°	179.7°
C22	N22	H221	H222	120.0°	179.7°
N22	C22	C23	H23	0.3°	0.1°
C22	C23	C24	H23	180.0°	180.0°
C22	C23	C24	C27	179.9°	180.0°
C22	C23	C24	C25	1.2°	0.0°
C23	C22	N21	C26	0.9°	0.6°
C23	C22	N22	H221	178.6°	0.0°
C23	C22	N22	H222	58.6°	179.8°
N21	C22	C23	C24	1.1°	0.3°
C22	N21	C26	C25	0.9°	0.6°
C22	N21	C26	C20	179.9°	179.7°
N21	C22	N22	H221	0.0°	179.7°
N21	C22	N22	H222	120.0°	0.6°
N21	C22	C23	H23	178.9°	179.7°
C23	C24	C27	C25	178.6°	180.0°
C23	C24	C25	C26	1.2°	0.1°
C23	C24	C27	H271	89.3°	90.0°
C23	C24	C27	H272	150.7°	150.0°
C23	C24	C27	H273	30.7°	30.0°
C23	C24	C25	H25	178.8°	180.0°
C27	C24	C25	C26	179.8°	179.9°
C27	C24	C23	H23	0.1°	0.1°
C24	C27	H271	H272	120.0°	120.0°
C24	C27	H271	H273	120.0°	120.0°
C24	C27	H272	H273	120.0°	119.9°
C27	C24	C25	H25	0.1°	0.0°
C24	C25	C26	H25	180.0°	179.9°
C24	C25	C26	N21	1.0°	0.2°
C24	C25	C26	C20	180.0°	180.0°
C25	C24	C23	H23	178.8°	180.0°
C25	C24	C27	H271	89.3°	90.0°
C25	C24	C27	H272	30.7°	30.0°
C25	C24	C27	H273	150.7°	150.0°
C25	C26	N21	C20	179.0°	179.8°
C25	C26	C20	C17	119.7°	125.0°
C25	C26	C20	H201	0.5°	115.0°
C25	C26	C20	H202	120.1°	5.0°
N21	C26	C20	C17	61.3°	54.7°
N21	C26	C25	H25	179.0°	179.7°
N21	C26	C20	H201	178.5°	65.3°
N21	C26	C20	H202	58.9°	174.7°
C26	C20	C17	H201	120.2°	119.9°
C26	C20	C17	H202	120.2°	120.0°
C26	C20	C17	C18	58.3°	65.0°
C26	C20	C17	C15	170.8°	175.0°
C20	C26	C25	H25	0.1°	0.1°
C26	C20	H201	H202	119.4°	120.0°
C26	C20	C17	H17	57.0°	55.1°
C20	C17	C18	C15	127.8°	119.9°
C20	C17	C18	H17	115.4°	120.1°
C20	C17	C15	H17	113.6°	120.0°
C20	C17	C18	N19	154.6°	175.1°
C20	C17	C15	C16	71.8°	60.1°
C20	C17	C15	C14	107.5°	119.7°
C17	C20	H201	H202	119.4°	120.1°
C20	C17	C18	H181	85.2°	55.0°
C20	C17	C18	H182	34.4°	65.0°
C18	C17	C15	H17	116.5°	120.1°
C17	C18	N19	H181	120.2°	120.0°
C17	C18	N19	H182	120.2°	120.0°
C18	C17	C15	C16	58.0°	59.9°
C18	C17	C15	C14	122.7°	120.3°
C18	C17	C20	H201	61.9°	54.9°
C18	C17	C20	H202	178.5°	175.0°
C17	C18	H181	H182	119.5°	120.0°
C17	C18	N19	H191	180.0°	180.0°
C17	C18	N19	H192	60.0°	56.0°
C15	C17	C18	N19	26.8°	65.0°
C17	C15	C16	C14	179.3°	179.8°
C17	C15	C16	N11	179.6°	179.9°
C17	C15	C14	C13	179.2°	179.7°
C15	C17	C20	H201	69.0°	65.1°
C15	C17	C20	H202	50.6°	55.0°
C15	C17	C18	H181	147.0°	175.0°
C15	C17	C18	H182	93.4°	55.0°
C17	C15	C16	H16	0.3°	0.0°
C17	C15	C14	H14	0.8°	0.0°
N19	C18	C17	H17	90.0°	55.0°
N19	C18	H181	H182	119.5°	120.0°
C18	N19	H191	H192	120.0°	124.0°
C15	C16	N11	H16	180.0°	180.0°
C15	C16	N11	C12	0.7°	0.0°
C16	C15	C14	C13	1.5°	0.5°
C16	C15	C17	H17	174.6°	180.0°
C16	C15	C14	H14	178.5°	179.8°
C14	C15	C16	N11	1.1°	0.3°
C15	C14	C13	C12	1.5°	0.5°
C15	C14	C13	H14	180.0°	179.7°
C15	C14	C13	C09	179.8°	179.7°
C14	C15	C17	H17	6.1°	0.2°
C14	C15	C16	H16	178.9°	179.8°
C16	N11	C12	C13	0.8°	0.1°
C16	N11	C12	H12	179.2°	180.0°
N11	C12	C13	H12	180.0°	180.0°
N11	C12	C13	C14	1.1°	0.3°
N11	C12	C13	C09	179.4°	179.9°
C12	N11	C16	H16	179.3°	180.0°
C12	C13	C14	C09	178.3°	179.8°
C12	C13	C09	C08	70.3°	90.0°
C12	C13	C14	H14	178.5°	179.8°
C12	C13	C09	H091	49.9°	150.0°
C12	C13	C09	H092	169.5°	30.0°
C14	C13	C09	C08	111.5°	89.8°
C14	C13	C12	H12	178.9°	179.7°
C14	C13	C09	H091	128.3°	30.3°
C14	C13	C09	H092	8.8°	150.3°
C13	C09	C08	H091	120.3°	120.0°
C13	C09	C08	H092	120.3°	120.0°
C13	C09	C08	C06	174.0°	180.0°
C09	C13	C14	H14	0.2°	0.0°
C09	C13	C12	H12	0.6°	0.0°
C13	C09	H091	H092	119.3°	120.0°
C13	C09	C08	H081	53.2°	59.9°
C13	C09	C08	H082	65.1°	60.0°
C09	C08	C06	H081	120.8°	120.1°
C09	C08	C06	H082	120.8°	120.0°
C09	C08	C06	C05	0.6°	125.0°
C09	C08	C06	N01	177.2°	55.2°
C08	C09	H091	H092	119.2°	120.0°
C09	C08	H081	H082	117.5°	120.0°
C08	C06	C05	N01	177.7°	179.8°
C08	C06	C05	C04	178.3°	180.0°
C08	C06	N01	C02	179.3°	180.0°
C06	C08	C09	H091	65.7°	60.0°
C06	C08	C09	H092	53.8°	60.0°
C06	C08	H081	H082	117.5°	119.9°
C08	C06	C05	H05	1.7°	0.0°
C06	C05	C04	H05	180.0°	180.0°
C06	C05	C04	C07	179.5°	180.0°
C06	C05	C04	C03	0.5°	0.0°
C05	C06	N01	C02	1.3°	0.2°
C05	C06	C08	H081	120.2°	4.9°
C05	C06	C08	H082	121.4°	115.0°
N01	C06	C05	C04	0.6°	0.2°
C06	N01	C02	N02	179.6°	180.0°
C06	N01	C02	C03	1.8°	0.0°
N01	C06	C08	H081	62.0°	175.3°
N01	C06	C08	H082	56.4°	64.8°
N01	C06	C05	H05	179.4°	179.8°
C05	C04	C07	C03	180.0°	180.0°
C05	C04	C03	C02	0.9°	0.3°
C05	C04	C07	H071	90.0°	90.0°
C05	C04	C07	H072	150.0°	150.0°
C05	C04	C07	H073	30.0°	29.9°
C05	C04	C03	H03	179.1°	179.9°
C07	C04	C03	C02	179.0°	179.8°
C07	C04	C05	H05	0.5°	0.0°
C04	C07	H071	H072	120.0°	119.9°
C04	C07	H071	H073	120.0°	120.0°
C04	C07	H072	H073	120.0°	120.0°
C07	C04	C03	H03	1.0°	0.1°
C04	C03	C02	N01	1.6°	0.2°
C04	C03	C02	N02	179.9°	179.8°
C04	C03	C02	H03	180.0°	179.8°
C03	C04	C05	H05	179.5°	180.0°
C03	C04	C07	H071	90.0°	90.0°
C03	C04	C07	H072	30.0°	30.0°
C03	C04	C07	H073	150.0°	150.0°
N01	C02	N02	C03	178.6°	180.0°
N01	C02	C03	H03	178.4°	179.9°
N01	C02	N02	H021	0.0°	0.0°
N01	C02	N02	H022	120.0°	180.0°
N02	C02	C03	H03	0.1°	0.1°
C02	N02	H021	H022	120.0°	179.9°
C03	C02	N02	H021	178.5°	180.0°
C03	C02	N02	H022	58.6°	0.0°
H271	C27	H272	H273	120.0°	120.0°
H201	C20	C17	H17	177.2°	175.0°
H202	C20	C17	H17	63.2°	64.9°
H17	C17	C18	H181	30.2°	65.0°
H17	C17	C18	H182	149.9°	175.0°
H181	C18	N19	H191	59.8°	60.0°
H181	C18	N19	H192	179.8°	176.0°
H182	C18	N19	H191	59.8°	60.0°
H182	C18	N19	H192	60.2°	64.0°
H091	C09	C08	H081	173.5°	179.9°
H091	C09	C08	H082	55.1°	60.0°
H092	C09	C08	H081	67.0°	60.0°
H092	C09	C08	H082	174.6°	180.0°
H071	C07	H072	H073	120.0°	120.1°

Release date:	2014-05-07
Definition date:	2014-03-15
Last modified:	2014-05-02
Release status:	REL
Processing site:	EBI
Derived from:	4CTW