RC0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	C10	sing	1.51Å	1.49Å
C10	N4	doub	1.31Å	1.30Å	Aromatic
C10	C7	sing	1.40Å	1.40Å	Aromatic
N4	N1	sing	1.40Å	1.39Å	Aromatic
C7	C6	doub	1.35Å	1.35Å	Aromatic
N8	C12	doub	1.33Å	1.33Å	Aromatic
N8	C2	sing	1.32Å	1.34Å	Aromatic
N1	C6	sing	1.36Å	1.37Å	Aromatic
N1	C2	sing	1.40Å	1.39Å
C6	C17	sing	1.51Å	1.51Å
C12	C9	sing	1.38Å	1.39Å	Aromatic
C2	N3	doub	1.32Å	1.32Å	Aromatic
N3	C5	sing	1.33Å	1.33Å	Aromatic
C9	C5	doub	1.40Å	1.41Å	Aromatic
C9	CL4	sing	1.74Å	1.74Å
C5	N11	sing	1.39Å	1.38Å
N11	C13	sing	1.40Å	1.41Å
C18	C13	doub	1.39Å	1.40Å	Aromatic
C18	C21	sing	1.38Å	1.39Å	Aromatic
C13	C19	sing	1.39Å	1.40Å	Aromatic
C21	C15	doub	1.38Å	1.39Å	Aromatic
C19	C20	doub	1.38Å	1.39Å	Aromatic
C15	C20	sing	1.38Å	1.39Å	Aromatic
C15	CL6	sing	1.74Å	1.74Å
C7	H1	sing	1.08Å	1.08Å
C17	H2	sing	1.09Å	1.10Å
C17	H3	sing	1.09Å	1.10Å
C17	H4	sing	1.09Å	1.10Å
C20	H5	sing	1.08Å	1.08Å
C21	H6	sing	1.08Å	1.08Å
C22	H7	sing	1.09Å	1.10Å
C22	H8	sing	1.09Å	1.10Å
C22	H9	sing	1.09Å	1.10Å
N11	H10	sing	0.97Å	1.00Å
C12	H11	sing	1.08Å	1.08Å
C18	H12	sing	1.08Å	1.08Å
C19	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C22	C10	N4	124.4°	125.9°
C22	C10	C7	126.0°	125.8°
C10	C22	H7	109.5°	109.4°
C10	C22	H8	109.5°	109.5°
C10	C22	H9	109.5°	109.5°
N4	C10	C7	109.6°	108.3°
C10	N4	N1	107.6°	108.3°
C10	C7	C6	107.4°	108.0°
C10	C7	H1	126.3°	126.0°
N4	N1	C6	108.2°	107.8°
N4	N1	C2	123.8°	126.1°
C7	C6	N1	107.2°	107.6°
C7	C6	C17	124.3°	126.2°
C6	C7	H1	126.3°	126.0°
C12	N8	C2	121.2°	120.9°
N8	C12	C9	118.4°	119.3°
N8	C12	H11	120.8°	120.4°
N8	C2	N1	119.9°	119.1°
N8	C2	N3	121.3°	121.7°
C6	N1	C2	127.9°	126.1°
N1	C6	C17	128.5°	126.2°
N1	C2	N3	118.5°	119.2°
C6	C17	H2	109.5°	109.5°
C6	C17	H3	109.5°	109.4°
C6	C17	H4	109.5°	109.6°
C12	C9	C5	119.1°	118.4°
C12	C9	CL4	118.9°	120.8°
C9	C12	H11	120.8°	120.4°
C2	N3	C5	121.1°	120.7°
N3	C5	C9	118.7°	119.0°
N3	C5	N11	120.6°	120.5°
C5	C9	CL4	122.0°	120.8°
C9	C5	N11	120.7°	120.5°
C5	N11	C13	120.4°	120.0°
C5	N11	H10	119.8°	120.0°
N11	C13	C18	122.5°	120.1°
N11	C13	C19	118.0°	120.1°
C13	N11	H10	119.8°	120.0°
C13	C18	C21	119.9°	119.9°
C18	C13	C19	119.3°	119.9°
C13	C18	H12	120.0°	120.0°
C18	C21	C15	120.5°	120.0°
C18	C21	H6	119.7°	120.0°
C21	C18	H12	120.1°	120.0°
C13	C19	C20	120.5°	120.0°
C13	C19	H13	119.8°	120.0°
C21	C15	C20	119.8°	120.1°
C21	C15	CL6	120.0°	119.9°
C15	C21	H6	119.7°	120.0°
C19	C20	C15	119.9°	120.0°
C19	C20	H5	120.0°	120.0°
C20	C19	H13	119.7°	120.0°
C20	C15	CL6	120.2°	120.0°
C15	C20	H5	120.0°	119.9°
H2	C17	H3	109.4°	109.4°
H2	C17	H4	109.5°	109.5°
H3	C17	H4	109.4°	109.5°
H7	C22	H8	109.5°	109.5°
H7	C22	H9	109.5°	109.4°
H8	C22	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C22	C10	N4	C7	178.3°	179.6°
C22	C10	N4	N1	177.7°	180.0°
C22	C10	C7	C6	178.0°	179.9°
C22	C10	C7	H1	2.0°	0.0°
C10	C22	H7	H8	120.0°	120.1°
C10	C22	H7	H9	120.0°	119.9°
C10	C22	H8	H9	120.0°	120.0°
N4	C10	C7	C6	0.3°	0.3°
C10	N4	N1	C6	0.7°	0.4°
C10	N4	N1	C2	177.5°	179.8°
N4	C10	C7	H1	179.7°	179.6°
N4	C10	C22	H7	0.0°	90.0°
N4	C10	C22	H8	120.0°	150.0°
N4	C10	C22	H9	120.0°	29.9°
C7	C10	N4	N1	0.6°	0.4°
C10	C7	C6	H1	180.0°	179.9°
C10	C7	C6	N1	0.1°	0.0°
C10	C7	C6	C17	179.5°	180.0°
C7	C10	C22	H7	178.0°	89.5°
C7	C10	C22	H8	58.0°	30.5°
C7	C10	C22	H9	62.0°	150.6°
N4	N1	C6	C7	0.5°	0.2°
N4	N1	C2	N8	20.5°	179.7°
N4	N1	C6	C2	178.1°	179.8°
N4	N1	C6	C17	179.1°	179.7°
N4	N1	C2	N3	166.0°	0.3°
C7	C6	N1	C17	179.6°	180.0°
C7	C6	N1	C2	177.6°	180.0°
C7	C6	C17	H2	90.2°	90.0°
C7	C6	C17	H3	149.8°	29.9°
C7	C6	C17	H4	29.8°	150.0°
C12	N8	C2	N1	175.8°	180.0°
N8	C12	C9	H11	180.0°	180.0°
C12	N8	C2	N3	2.5°	0.0°
N8	C12	C9	C5	0.1°	0.0°
N8	C12	C9	CL4	179.3°	180.0°
N8	C2	N1	C6	157.3°	0.0°
N8	C2	N1	N3	173.5°	180.0°
C2	N8	C12	C9	0.3°	0.0°
N8	C2	N3	C5	4.3°	0.0°
C2	N8	C12	H11	179.6°	180.0°
C6	N1	C2	N3	16.1°	180.0°
N1	C6	C7	H1	179.9°	179.9°
N1	C6	C17	H2	90.2°	90.1°
N1	C6	C17	H3	29.7°	150.0°
N1	C6	C17	H4	149.7°	29.9°
C2	N1	C6	C17	2.8°	0.1°
N1	C2	N3	C5	177.6°	180.0°
C17	C6	C7	H1	0.5°	0.0°
C6	C17	H2	H3	120.0°	119.9°
C6	C17	H2	H4	120.0°	120.1°
C6	C17	H3	H4	120.0°	120.1°
C12	C9	C5	N3	1.6°	0.0°
C12	C9	C5	CL4	179.3°	180.0°
C12	C9	C5	N11	179.3°	180.0°
C2	N3	C5	C9	3.8°	0.0°
C2	N3	C5	N11	178.5°	180.0°
N3	C5	C9	N11	177.7°	179.9°
N3	C5	C9	CL4	179.1°	180.0°
N3	C5	N11	C13	11.1°	5.8°
N3	C5	N11	H10	168.9°	174.2°
C9	C5	N11	C13	171.3°	174.3°
C9	C5	N11	H10	8.7°	5.7°
C5	C9	C12	H11	179.9°	180.0°
CL4	C9	C5	N11	1.4°	0.0°
CL4	C9	C12	H11	0.7°	0.0°
C5	N11	C13	H10	180.0°	180.0°
C5	N11	C13	C18	53.7°	143.9°
C5	N11	C13	C19	130.4°	35.9°
N11	C13	C18	C19	175.9°	179.8°
N11	C13	C18	C21	178.8°	179.7°
N11	C13	C19	C20	178.0°	180.0°
N11	C13	C18	H12	1.2°	0.3°
N11	C13	C19	H13	2.1°	0.1°
C13	C18	C21	H12	180.0°	180.0°
C13	C18	C21	C15	1.7°	0.6°
C18	C13	C19	C20	1.9°	0.2°
C13	C18	C21	H6	178.3°	179.8°
C18	C13	N11	H10	126.4°	36.1°
C18	C13	C19	H13	178.1°	179.7°
C21	C18	C13	C19	3.0°	0.0°
C18	C21	C15	H6	180.0°	179.2°
C18	C21	C15	C20	0.7°	0.8°
C18	C21	C15	CL6	177.8°	179.2°
C13	C19	C20	H13	180.0°	179.9°
C13	C19	C20	C15	0.4°	0.0°
C13	C19	C20	H5	179.6°	179.5°
C19	C13	N11	H10	49.5°	144.1°
C19	C13	C18	H12	177.0°	180.0°
C21	C15	C20	C19	1.7°	0.5°
C21	C15	C20	CL6	177.1°	180.0°
C21	C15	C20	H5	178.3°	180.0°
C15	C21	C18	H12	178.3°	179.5°
C19	C20	C15	H5	180.0°	179.5°
C19	C20	C15	CL6	178.8°	179.5°
C20	C15	C21	H6	179.3°	180.0°
C15	C20	C19	H13	179.6°	179.9°
CL6	C15	C20	H5	1.2°	0.0°
CL6	C15	C21	H6	2.2°	0.0°
H2	C17	H3	H4	120.0°	120.0°
H5	C20	C19	H13	0.4°	0.6°
H6	C21	C18	H12	1.7°	0.2°
H7	C22	H8	H9	120.0°	119.9°

Release date:	2017-10-04
Definition date:	2017-01-18
Last modified:	2017-09-29
Release status:	REL
Processing site:	EBI
Derived from:	5MW6