580

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.42Å	1.52Å	Aromatic
C1	C5	doub	1.37Å	1.39Å	Aromatic
C1	C16	sing	1.48Å	1.49Å	Aromatic
C2	N3	doub	1.31Å	1.36Å	Aromatic
C2	C15	sing	1.48Å	1.48Å	Aromatic
N3	N4	sing	1.41Å	1.36Å	Aromatic
N4	C5	sing	1.35Å	1.33Å	Aromatic
N4	C6	sing	1.47Å	1.46Å
C5	C8	sing	1.51Å	1.50Å
C6	C7	sing	1.54Å	1.57Å
C6	H61	sing	1.09Å	1.12Å
C6	H62	sing	1.09Å	1.12Å
C7	C8	sing	1.55Å	1.53Å
C7	H71	sing	1.09Å	1.12Å
C7	H72	sing	1.09Å	1.12Å
C8	H81	sing	1.09Å	1.11Å
C8	H82	sing	1.09Å	1.11Å
C15	C26	doub	1.39Å	1.41Å	Aromatic
C15	N30	sing	1.33Å	1.38Å	Aromatic
C16	C17	sing	1.39Å	1.39Å	Aromatic
C16	C21	doub	1.39Å	1.40Å	Aromatic
C17	C18	doub	1.38Å	1.41Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C18	C19	sing	1.38Å	1.38Å	Aromatic
C18	H18	sing	1.08Å	1.10Å
C19	C20	doub	1.38Å	1.41Å	Aromatic
C19	F34	sing	1.35Å	1.32Å
C20	C21	sing	1.38Å	1.42Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C21	H21	sing	1.08Å	1.10Å
C26	C27	sing	1.38Å	1.40Å	Aromatic
C26	H26	sing	1.08Å	1.10Å
C27	C28	doub	1.39Å	1.43Å	Aromatic
C27	H27	sing	1.08Å	1.10Å
C28	C29	sing	1.38Å	1.39Å	Aromatic
C28	H28	sing	1.08Å	1.10Å
C29	N30	doub	1.32Å	1.33Å	Aromatic
C29	C35	sing	1.51Å	1.51Å
C35	H351	sing	1.09Å	1.12Å
C35	H352	sing	1.09Å	1.11Å
C35	H353	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C5	102.7°	107.5°
C2	C1	C16	129.9°	126.3°
C1	C2	N3	110.4°	107.8°
C1	C2	C15	129.3°	126.1°
C5	C1	C16	127.4°	126.2°
C1	C5	N4	107.3°	108.0°
C1	C5	C8	139.2°	141.8°
C1	C16	C17	121.2°	120.1°
C1	C16	C21	119.8°	120.1°
N3	C2	C15	120.3°	126.0°
C2	N3	N4	102.7°	108.5°
C2	C15	C26	123.5°	119.8°
C2	C15	N30	117.4°	119.7°
N3	N4	C5	117.0°	108.2°
N3	N4	C6	127.4°	140.9°
C5	N4	C6	115.6°	111.0°
N4	C5	C8	113.5°	110.2°
N4	C6	C7	99.7°	105.6°
N4	C6	H61	116.0°	110.2°
N4	C6	H62	116.0°	110.3°
C5	C8	C7	100.0°	104.2°
C5	C8	H81	115.9°	110.5°
C5	C8	H82	115.9°	110.5°
C7	C6	H61	116.0°	110.2°
C7	C6	H62	116.0°	110.2°
C6	C7	C8	111.3°	101.8°
C6	C7	H71	111.5°	111.0°
C6	C7	H72	111.5°	111.0°
H61	C6	H62	94.5°	110.2°
C8	C7	H71	111.5°	110.9°
C8	C7	H72	111.5°	111.0°
C7	C8	H81	115.9°	110.5°
C7	C8	H82	115.9°	110.5°
H71	C7	H72	98.8°	110.8°
H81	C8	H82	94.5°	110.5°
C26	C15	N30	119.2°	120.5°
C15	C26	C27	119.0°	119.0°
C15	C26	H26	120.8°	120.5°
C15	N30	C29	122.3°	121.6°
C17	C16	C21	119.0°	119.8°
C16	C17	C18	121.3°	119.9°
C16	C17	H17	118.5°	120.1°
C16	C21	C20	120.6°	119.8°
C16	C21	H21	119.2°	120.0°
C18	C17	H17	120.3°	120.0°
C17	C18	C19	119.5°	120.1°
C17	C18	H18	121.4°	120.0°
C19	C18	H18	119.2°	119.9°
C18	C19	C20	120.9°	120.2°
C18	C19	F34	119.5°	119.9°
C20	C19	F34	119.6°	119.9°
C19	C20	C21	118.7°	120.1°
C19	C20	H20	120.4°	119.9°
C21	C20	H20	120.9°	119.9°
C20	C21	H21	120.2°	120.1°
C27	C26	H26	120.2°	120.4°
C26	C27	C28	120.2°	118.5°
C26	C27	H27	118.8°	120.7°
C28	C27	H27	121.0°	120.7°
C27	C28	C29	117.5°	119.3°
C27	C28	H28	122.7°	120.3°
C29	C28	H28	119.8°	120.4°
C28	C29	N30	121.8°	120.9°
C28	C29	C35	122.7°	119.5°
N30	C29	C35	115.5°	119.5°
C29	C35	H351	107.5°	109.5°
C29	C35	H352	122.7°	109.5°
C29	C35	H353	107.5°	109.5°
H351	C35	H352	107.5°	109.5°
H351	C35	H353	102.3°	109.4°
H352	C35	H353	107.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C5	C16	179.8°	180.0°
C1	C2	N3	C15	179.8°	179.7°
C1	C2	N3	N4	0.7°	0.3°
C2	C1	C5	N4	0.2°	0.6°
C2	C1	C5	C8	179.7°	179.7°
C1	C2	C15	C26	46.4°	149.7°
C1	C2	C15	N30	134.5°	30.0°
C2	C1	C16	C17	54.5°	119.8°
C2	C1	C16	C21	124.8°	60.0°
C5	C1	C2	N3	0.3°	0.5°
C5	C1	C2	C15	179.9°	179.8°
C1	C5	N4	N3	0.7°	0.5°
C1	C5	N4	C8	179.6°	179.8°
C1	C5	N4	C6	179.0°	179.4°
C1	C5	C8	C7	177.5°	163.9°
C1	C5	C8	H81	52.2°	45.1°
C1	C5	C8	H82	57.3°	77.5°
C5	C1	C16	C17	125.2°	60.3°
C5	C1	C16	C21	55.5°	119.9°
C16	C1	C2	N3	179.9°	179.4°
C16	C1	C2	C15	0.1°	0.2°
C16	C1	C5	N4	179.5°	179.3°
C16	C1	C5	C8	0.1°	0.3°
C1	C16	C17	C21	179.3°	179.8°
C1	C16	C17	C18	179.6°	179.8°
C1	C16	C17	H17	0.4°	0.2°
C1	C16	C21	C20	179.7°	180.0°
C1	C16	C21	H21	0.3°	0.1°
C2	N3	N4	C5	0.9°	0.1°
C2	N3	N4	C6	178.8°	179.7°
N3	C2	C15	C26	133.4°	29.9°
N3	C2	C15	N30	45.7°	150.4°
C15	C2	N3	N4	179.5°	179.9°
C2	C15	C26	N30	179.0°	179.7°
C2	C15	C26	C27	178.5°	180.0°
C2	C15	C26	H26	1.5°	0.0°
C2	C15	N30	C29	178.5°	179.7°
N3	N4	C5	C6	179.8°	179.9°
N3	N4	C5	C8	179.6°	179.8°
N3	N4	C6	C7	178.7°	163.0°
N3	N4	C6	H61	56.1°	43.9°
N3	N4	C6	H62	53.4°	78.0°
C5	N4	C6	C7	1.1°	17.2°
C5	N4	C6	H61	124.2°	136.3°
C5	N4	C6	H62	126.3°	101.8°
N4	C5	C8	C7	2.0°	16.5°
N4	C5	C8	H81	127.2°	135.2°
N4	C5	C8	H82	123.3°	102.2°
C6	N4	C5	C8	0.6°	0.4°
N4	C6	C7	H61	125.2°	119.0°
N4	C6	C7	H62	125.2°	119.1°
N4	C6	H61	H62	121.8°	121.9°
N4	C6	C7	C8	2.4°	25.8°
N4	C6	C7	H71	127.6°	92.3°
N4	C6	C7	H72	122.9°	143.9°
C5	C8	C7	C6	2.6°	25.1°
C5	C8	C7	H81	125.3°	118.7°
C5	C8	C7	H82	125.3°	118.6°
C5	C8	C7	H71	127.9°	93.0°
C5	C8	C7	H72	122.6°	143.3°
C5	C8	H81	H82	121.7°	122.6°
C7	C6	H61	H62	121.8°	121.9°
C6	C7	C8	H71	125.3°	118.2°
C6	C7	C8	H72	125.2°	118.1°
C6	C7	H71	H72	117.4°	123.8°
C6	C7	C8	H81	127.9°	143.9°
C6	C7	C8	H82	122.7°	93.5°
H61	C6	C7	C8	122.9°	144.8°
H61	C6	C7	H71	2.4°	26.7°
H61	C6	C7	H72	111.9°	97.0°
H62	C6	C7	C8	127.6°	93.3°
H62	C6	C7	H71	107.1°	148.6°
H62	C6	C7	H72	2.4°	24.9°
C8	C7	H71	H72	117.4°	123.8°
C7	C8	H81	H82	121.6°	122.7°
H71	C7	C8	H81	106.8°	25.7°
H71	C7	C8	H82	2.6°	148.3°
H72	C7	C8	H81	2.6°	98.0°
H72	C7	C8	H82	112.1°	24.7°
C15	C26	C27	H26	180.0°	179.9°
C15	C26	C27	C28	0.1°	0.0°
C15	C26	C27	H27	179.9°	180.0°
C26	C15	N30	C29	0.6°	0.6°
N30	C15	C26	C27	0.5°	0.3°
N30	C15	C26	H26	179.5°	179.7°
C15	N30	C29	C28	0.0°	0.5°
C15	N30	C29	C35	179.9°	179.7°
C16	C17	C18	H17	180.0°	179.6°
C16	C17	C18	C19	0.0°	0.5°
C16	C17	C18	H18	180.0°	179.8°
C17	C16	C21	C20	0.4°	0.2°
C17	C16	C21	H21	179.6°	179.8°
C21	C16	C17	C18	0.3°	0.5°
C21	C16	C17	H17	179.7°	180.0°
C16	C21	C20	C19	0.2°	0.0°
C16	C21	C20	H21	180.0°	179.9°
C16	C21	C20	H20	179.7°	180.0°
C17	C18	C19	H18	180.0°	179.7°
C17	C18	C19	C20	0.2°	0.2°
C17	C18	C19	F34	179.5°	179.7°
H17	C17	C18	C19	180.0°	180.0°
H17	C17	C18	H18	0.0°	0.2°
C18	C19	C20	F34	179.7°	179.9°
C18	C19	C20	C21	0.1°	0.0°
C18	C19	C20	H20	180.0°	180.0°
H18	C18	C19	C20	179.8°	180.0°
H18	C18	C19	F34	0.5°	0.0°
C19	C20	C21	H20	180.0°	180.0°
C19	C20	C21	H21	179.8°	179.9°
F34	C19	C20	C21	179.6°	179.9°
F34	C19	C20	H20	0.3°	0.0°
H20	C20	C21	H21	0.2°	0.1°
C26	C27	C28	H27	180.0°	180.0°
C26	C27	C28	C29	0.6°	0.0°
C26	C27	C28	H28	179.4°	180.0°
H26	C26	C27	C28	179.9°	180.0°
H26	C26	C27	H27	0.1°	0.1°
C27	C28	C29	H28	180.0°	179.9°
C27	C28	C29	N30	0.6°	0.2°
C27	C28	C29	C35	179.5°	180.0°
H27	C27	C28	C29	179.4°	179.9°
H27	C27	C28	H28	0.6°	0.0°
C28	C29	N30	C35	180.0°	179.8°
C28	C29	C35	H351	54.7°	89.9°
C28	C29	C35	H352	180.0°	150.0°
C28	C29	C35	H353	54.7°	30.0°
H28	C28	C29	N30	179.5°	179.7°
H28	C28	C29	C35	0.5°	0.1°
N30	C29	C35	H351	125.2°	90.3°
N30	C29	C35	H352	0.0°	29.8°
N30	C29	C35	H353	125.3°	149.7°
C29	C35	H351	H352	133.9°	120.1°
C29	C35	H351	H353	113.1°	120.0°
C29	C35	H352	H353	125.3°	120.0°
H351	C35	H352	H353	109.5°	119.9°

Definition date:	2004-01-20
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB