ET8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C20	N19	doub	1.32Å	1.34Å	Aromatic
C20	C21	sing	1.38Å	1.40Å	Aromatic
N19	C18	sing	1.32Å	1.34Å	Aromatic
C21	C16	doub	1.40Å	1.39Å	Aromatic
C18	C17	doub	1.38Å	1.38Å	Aromatic
C6	C5	doub	1.40Å	1.42Å	Aromatic
C6	C1	sing	1.36Å	1.42Å	Aromatic
C16	C17	sing	1.40Å	1.40Å	Aromatic
C16	C5	sing	1.48Å	1.50Å
C5	C4	sing	1.39Å	1.38Å	Aromatic
C1	C2	doub	1.39Å	1.40Å	Aromatic
C4	C3	doub	1.39Å	1.37Å	Aromatic
C2	C3	sing	1.41Å	1.48Å	Aromatic
C2	N7	sing	1.37Å	1.34Å	Aromatic
C3	C9	sing	1.47Å	1.48Å	Aromatic
N7	N8	sing	1.40Å	1.43Å	Aromatic
C9	N8	doub	1.31Å	1.38Å	Aromatic
C9	C10	sing	1.48Å	1.52Å
C11	C10	doub	1.39Å	1.41Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C10	C15	sing	1.39Å	1.40Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C15	C14	doub	1.38Å	1.40Å	Aromatic
C13	C14	sing	1.38Å	1.40Å	Aromatic
C18	H1	sing	1.08Å	1.08Å
C20	H2	sing	1.08Å	1.08Å
C17	H3	sing	1.08Å	1.08Å
C21	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C1	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
N7	H8	sing	0.97Å	1.00Å
C11	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
C15	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N19	C20	C21	121.7°	120.8°
C20	N19	C18	120.5°	122.0°
N19	C20	H2	119.2°	119.6°
C20	C21	C16	119.0°	119.1°
C21	C20	H2	119.2°	119.6°
C20	C21	H4	120.5°	120.4°
N19	C18	C17	120.4°	120.9°
N19	C18	H1	119.8°	119.6°
C21	C16	C17	117.4°	118.2°
C21	C16	C5	122.6°	120.9°
C16	C21	H4	120.5°	120.5°
C18	C17	C16	121.0°	119.0°
C17	C18	H1	119.8°	119.5°
C18	C17	H3	119.5°	120.5°
C5	C6	C1	122.2°	120.6°
C6	C5	C16	127.2°	119.9°
C6	C5	C4	119.1°	120.1°
C5	C6	H7	118.9°	119.6°
C6	C1	C2	119.0°	120.2°
C6	C1	H6	120.5°	119.9°
C1	C6	H7	118.9°	119.7°
C17	C16	C5	119.9°	120.9°
C16	C17	H3	119.5°	120.5°
C16	C5	C4	113.7°	119.9°
C5	C4	C3	120.4°	119.5°
C5	C4	H5	119.8°	120.3°
C1	C2	C3	117.1°	119.7°
C1	C2	N7	138.8°	133.4°
C2	C1	H6	120.5°	119.9°
C4	C3	C2	122.1°	119.9°
C4	C3	C9	128.0°	133.9°
C3	C4	H5	119.8°	120.3°
C3	C2	N7	104.0°	106.9°
C2	C3	C9	109.9°	106.3°
C2	N7	N8	112.0°	109.3°
C2	N7	H8	124.0°	125.3°
C3	C9	N8	103.3°	107.5°
C3	C9	C10	124.1°	126.2°
N7	N8	C9	110.8°	110.0°
N8	N7	H8	124.0°	125.4°
N8	C9	C10	132.6°	126.2°
C9	C10	C11	120.3°	120.1°
C9	C10	C15	122.2°	120.1°
C10	C11	C12	122.0°	119.9°
C11	C10	C15	117.5°	119.8°
C10	C11	H9	119.0°	120.1°
C11	C12	C13	119.6°	120.1°
C12	C11	H9	119.0°	120.0°
C11	C12	H10	120.2°	119.9°
C10	C15	C14	120.6°	119.9°
C10	C15	H13	119.7°	120.1°
C12	C13	C14	119.4°	120.3°
C13	C12	H10	120.2°	120.0°
C12	C13	H11	120.3°	119.9°
C15	C14	C13	120.9°	120.1°
C15	C14	H12	119.6°	119.9°
C14	C15	H13	119.7°	120.1°
C14	C13	H11	120.3°	119.9°
C13	C14	H12	119.5°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N19	C20	C21	H2	180.0°	180.0°
N19	C20	C21	C16	0.9°	0.3°
C20	N19	C18	C17	0.1°	0.1°
C20	N19	C18	H1	179.9°	179.8°
N19	C20	C21	H4	179.0°	180.0°
C21	C20	N19	C18	0.1°	0.0°
C20	C21	C16	H4	180.0°	179.7°
C20	C21	C16	C17	1.4°	0.5°
C20	C21	C16	C5	178.4°	179.9°
N19	C18	C17	H1	180.0°	179.7°
N19	C18	C17	C16	0.5°	0.3°
C18	N19	C20	H2	179.9°	180.0°
N19	C18	C17	H3	179.5°	179.7°
C21	C16	C17	C18	1.2°	0.5°
C21	C16	C5	C6	27.6°	179.2°
C21	C16	C17	C5	177.1°	179.5°
C21	C16	C5	C4	150.0°	0.6°
C16	C21	C20	H2	179.1°	179.8°
C21	C16	C17	H3	178.7°	179.5°
C18	C17	C16	H3	180.0°	179.9°
C18	C17	C16	C5	178.3°	179.9°
C5	C6	C1	H7	180.0°	179.7°
C6	C5	C16	C17	155.4°	0.3°
C6	C5	C16	C4	177.6°	179.8°
C5	C6	C1	C2	0.6°	0.5°
C6	C5	C4	C3	1.3°	0.2°
C6	C5	C4	H5	178.7°	179.7°
C5	C6	C1	H6	179.4°	179.7°
C1	C6	C5	C16	178.8°	179.7°
C1	C6	C5	C4	1.3°	0.5°
C6	C1	C2	H6	180.0°	179.7°
C6	C1	C2	C3	0.0°	0.3°
C6	C1	C2	N7	179.9°	179.7°
C17	C16	C5	C4	26.9°	180.0°
C16	C17	C18	H1	179.5°	180.0°
C17	C16	C21	H4	178.5°	179.8°
C16	C5	C4	C3	179.1°	180.0°
C5	C16	C17	H3	1.6°	0.0°
C5	C16	C21	H4	1.5°	0.3°
C16	C5	C4	H5	0.9°	0.1°
C16	C5	C6	H7	1.2°	0.0°
C5	C4	C3	H5	180.0°	179.9°
C5	C4	C3	C2	0.7°	0.1°
C5	C4	C3	C9	179.5°	180.0°
C4	C5	C6	H7	178.7°	179.8°
C1	C2	C3	C4	0.0°	0.1°
C1	C2	C3	N7	179.9°	180.0°
C1	C2	C3	C9	179.9°	180.0°
C1	C2	N7	N8	180.0°	180.0°
C2	C1	C6	H7	179.4°	179.8°
C1	C2	N7	H8	0.0°	0.0°
C4	C3	C2	C9	179.8°	179.9°
C4	C3	C2	N7	179.9°	180.0°
C4	C3	C9	N8	180.0°	180.0°
C4	C3	C9	C10	1.5°	0.1°
C3	C2	N7	N8	0.1°	0.0°
C2	C3	C9	N8	0.2°	0.1°
C2	C3	C9	C10	178.7°	180.0°
C2	C3	C4	H5	179.3°	180.0°
C3	C2	C1	H6	180.0°	180.0°
C3	C2	N7	H8	179.9°	180.0°
N7	C2	C3	C9	0.1°	0.0°
C2	N7	N8	H8	180.0°	180.0°
C2	N7	N8	C9	0.3°	0.0°
N7	C2	C1	H6	0.1°	0.0°
C3	C9	N8	N7	0.3°	0.1°
C3	C9	N8	C10	178.3°	179.9°
C3	C9	C10	C11	34.0°	34.7°
C3	C9	C10	C15	147.6°	145.0°
C9	C3	C4	H5	0.5°	0.1°
N7	N8	C9	C10	178.6°	180.0°
N8	C9	C10	C11	144.1°	145.3°
N8	C9	C10	C15	34.4°	34.9°
C9	N8	N7	H8	179.8°	180.0°
C9	C10	C11	C15	178.5°	179.7°
C9	C10	C11	C12	179.6°	180.0°
C9	C10	C15	C14	179.4°	179.7°
C9	C10	C11	H9	0.4°	0.1°
C9	C10	C15	H13	0.7°	0.0°
C10	C11	C12	H9	180.0°	179.9°
C10	C11	C12	C13	0.7°	0.0°
C11	C10	C15	C14	0.9°	0.6°
C10	C11	C12	H10	179.3°	180.0°
C11	C10	C15	H13	179.2°	179.7°
C12	C11	C10	C15	1.1°	0.3°
C11	C12	C13	H10	180.0°	180.0°
C11	C12	C13	C14	0.1°	0.1°
C11	C12	C13	H11	179.9°	180.0°
C10	C15	C14	H13	180.0°	179.7°
C10	C15	C14	C13	0.4°	0.6°
C15	C10	C11	H9	178.9°	179.8°
C10	C15	C14	H12	179.7°	179.7°
C12	C13	C14	C15	0.0°	0.4°
C12	C13	C14	H11	180.0°	179.9°
C13	C12	C11	H9	179.3°	180.0°
C12	C13	C14	H12	179.9°	180.0°
C15	C14	C13	H12	180.0°	179.6°
C15	C14	C13	H11	180.0°	179.7°
C14	C13	C12	H10	179.9°	179.9°
C13	C14	C15	H13	179.7°	179.6°
H1	C18	C17	H3	0.5°	0.0°
H2	C20	C21	H4	0.9°	0.1°
H6	C1	C6	H7	0.6°	0.1°
H9	C11	C12	H10	0.7°	0.1°
H10	C12	C13	H11	0.1°	0.0°
H11	C13	C14	H12	0.1°	0.1°
H12	C14	C15	H13	0.3°	0.0°

Release date:	2018-05-09
Definition date:	2018-02-27
Last modified:	2018-05-04
Release status:	REL
Processing site:	RCSB
Derived from:	6CJH