AWN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C	sing	1.74Å	1.74Å
C20	C21	doub	1.38Å	1.39Å	Aromatic
C20	C19	sing	1.38Å	1.38Å	Aromatic
C21	C16	sing	1.39Å	1.40Å	Aromatic
C19	C18	doub	1.38Å	1.38Å	Aromatic
C	C1	doub	1.38Å	1.38Å	Aromatic
C	C15	sing	1.39Å	1.41Å	Aromatic
C16	C15	sing	1.48Å	1.49Å
C16	C17	doub	1.39Å	1.40Å	Aromatic
C1	C2	sing	1.38Å	1.39Å	Aromatic
C18	C17	sing	1.38Å	1.39Å	Aromatic
C15	C14	doub	1.39Å	1.40Å	Aromatic
C2	C3	sing	1.51Å	1.51Å
C2	C13	doub	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.38Å	1.38Å	Aromatic
N	C3	sing	1.47Å	1.47Å
N	C4	sing	1.47Å	1.47Å
C4	C5	sing	1.53Å	1.52Å
C5	C6	sing	1.51Å	1.49Å
C6	N1	sing	1.36Å	1.32Å	Aromatic
C6	N2	doub	1.30Å	1.35Å	Aromatic
N1	C7	sing	1.38Å	1.40Å	Aromatic
N2	C12	sing	1.36Å	1.38Å	Aromatic
C7	C12	doub	1.40Å	1.39Å	Aromatic
C7	C8	sing	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.40Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.39Å	Aromatic
C11	C10	doub	1.37Å	1.39Å	Aromatic
C9	C10	sing	1.39Å	1.40Å	Aromatic
C8	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
N1	H6	sing	0.97Å	1.00Å
C21	H7	sing	1.08Å	1.08Å
C20	H8	sing	1.08Å	1.08Å
C19	H9	sing	1.08Å	1.08Å
C18	H10	sing	1.08Å	1.08Å
C17	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C1	H14	sing	1.08Å	1.08Å
C3	H15	sing	1.09Å	1.10Å
C3	H16	sing	1.09Å	1.10Å
N	H17	sing	1.01Å	1.00Å
C11	H20	sing	1.08Å	1.08Å
C10	H21	sing	1.08Å	1.08Å
C9	H22	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C	C1	117.9°	120.1°
CL	C	C15	120.5°	120.1°
C21	C20	C19	120.2°	120.1°
C20	C21	C16	120.8°	119.8°
C20	C21	H7	119.6°	120.1°
C21	C20	H8	119.9°	119.9°
C20	C19	C18	119.6°	120.3°
C19	C20	H8	119.9°	119.9°
C20	C19	H9	120.2°	119.9°
C21	C16	C15	120.7°	120.1°
C21	C16	C17	118.1°	119.8°
C16	C21	H7	119.6°	120.1°
C19	C18	C17	120.3°	120.1°
C18	C19	H9	120.2°	119.8°
C19	C18	H10	119.8°	119.9°
C1	C	C15	121.6°	119.8°
C	C1	C2	120.4°	120.1°
C	C1	H14	119.8°	119.9°
C	C15	C16	124.6°	120.1°
C	C15	C14	117.4°	119.8°
C15	C16	C17	120.9°	120.1°
C16	C15	C14	118.0°	120.1°
C16	C17	C18	120.8°	119.9°
C16	C17	H11	119.6°	120.1°
C1	C2	C3	120.6°	119.9°
C1	C2	C13	118.4°	120.3°
C2	C1	H14	119.8°	119.9°
C17	C18	H10	119.8°	120.0°
C18	C17	H11	119.6°	120.1°
C15	C14	C13	120.8°	119.9°
C15	C14	H12	119.6°	120.1°
C3	C2	C13	120.9°	119.9°
C2	C3	N	113.7°	109.5°
C2	C3	H15	108.4°	109.5°
C2	C3	H16	108.4°	109.5°
C2	C13	C14	121.4°	120.1°
C2	C13	H13	119.3°	119.9°
C13	C14	H12	119.6°	120.0°
C14	C13	H13	119.3°	119.9°
C3	N	C4	113.1°	111.0°
N	C3	H15	108.4°	109.5°
N	C3	H16	108.4°	109.5°
C3	N	H17	108.6°	111.0°
N	C4	C5	115.8°	109.5°
N	C4	H4	107.9°	109.5°
N	C4	H5	107.9°	109.5°
C4	N	H17	108.6°	111.0°
C4	C5	C6	113.2°	109.5°
C4	C5	H2	108.5°	109.4°
C4	C5	H3	108.5°	109.4°
C5	C4	H4	107.9°	109.4°
C5	C4	H5	107.9°	109.5°
C5	C6	N1	125.0°	124.9°
C5	C6	N2	122.0°	125.0°
C6	C5	H2	108.5°	109.5°
C6	C5	H3	108.5°	109.5°
N1	C6	N2	112.9°	110.1°
C6	N1	C7	105.0°	107.3°
C6	N1	H6	127.5°	126.4°
C6	N2	C12	107.3°	109.6°
N1	C7	C12	109.4°	106.0°
N1	C7	C8	130.8°	134.1°
C7	N1	H6	127.5°	126.3°
N2	C12	C7	105.5°	107.0°
N2	C12	C11	132.5°	133.6°
C12	C7	C8	119.8°	119.9°
C7	C12	C11	122.0°	119.5°
C7	C8	C9	118.6°	119.6°
C7	C8	H1	120.7°	120.2°
C12	C11	C10	117.8°	119.8°
C12	C11	H20	121.1°	120.0°
C8	C9	C10	121.0°	120.5°
C9	C8	H1	120.7°	120.2°
C8	C9	H22	119.5°	119.8°
C11	C10	C9	120.9°	120.7°
C10	C11	H20	121.1°	120.1°
C11	C10	H21	119.6°	119.6°
C9	C10	H21	119.6°	119.7°
C10	C9	H22	119.5°	119.7°
H2	C5	H3	109.5°	109.5°
H4	C4	H5	109.5°	109.4°
H15	C3	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C	C1	C15	179.9°	180.0°
CL	C	C15	C16	2.5°	0.0°
CL	C	C1	C2	179.8°	180.0°
CL	C	C15	C14	179.2°	179.8°
CL	C	C1	H14	0.2°	0.0°
C21	C20	C19	H8	180.0°	179.9°
C20	C21	C16	H7	180.0°	180.0°
C21	C20	C19	C18	0.2°	0.1°
C20	C21	C16	C15	173.0°	180.0°
C20	C21	C16	C17	1.9°	0.2°
C21	C20	C19	H9	179.8°	179.9°
C19	C20	C21	C16	1.5°	0.1°
C20	C19	C18	H9	180.0°	180.0°
C20	C19	C18	C17	0.7°	0.2°
C19	C20	C21	H7	178.5°	179.9°
C20	C19	C18	H10	179.3°	180.0°
C21	C16	C15	C	115.9°	49.8°
C21	C16	C15	C17	174.8°	179.8°
C21	C16	C17	C18	1.0°	0.5°
C21	C16	C15	C14	65.8°	130.0°
C16	C21	C20	H8	178.5°	180.0°
C21	C16	C17	H11	179.0°	179.7°
C19	C18	C17	C16	0.3°	0.5°
C19	C18	C17	H10	180.0°	179.8°
C18	C19	C20	H8	179.8°	180.0°
C19	C18	C17	H11	179.7°	179.7°
C1	C	C15	C16	177.4°	179.9°
C	C1	C2	H14	180.0°	180.0°
C1	C	C15	C14	0.9°	0.2°
C	C1	C2	C3	176.6°	179.9°
C	C1	C2	C13	1.0°	0.2°
C	C15	C16	C14	178.3°	179.8°
C	C15	C16	C17	69.2°	130.0°
C15	C	C1	C2	0.1°	0.0°
C	C15	C14	C13	0.9°	0.2°
C	C15	C14	H12	179.1°	180.0°
C15	C	C1	H14	179.9°	180.0°
C15	C16	C17	C18	173.9°	179.7°
C16	C15	C14	C13	177.5°	180.0°
C15	C16	C21	H7	7.0°	0.0°
C15	C16	C17	H11	6.1°	0.0°
C16	C15	C14	H12	2.5°	0.2°
C16	C17	C18	H11	180.0°	179.8°
C17	C16	C15	C14	109.1°	50.2°
C17	C16	C21	H7	178.1°	179.8°
C16	C17	C18	H10	179.7°	179.7°
C1	C2	C3	C13	177.6°	179.7°
C1	C2	C13	C14	1.0°	0.3°
C1	C2	C3	N	128.3°	90.3°
C1	C2	C13	H13	179.0°	179.8°
C1	C2	C3	H15	111.0°	29.8°
C1	C2	C3	H16	7.7°	149.8°
C17	C18	C19	H9	179.3°	179.8°
C15	C14	C13	C2	0.0°	0.1°
C15	C14	C13	H12	180.0°	179.8°
C15	C14	C13	H13	180.0°	180.0°
C3	C2	C13	C14	176.7°	180.0°
C2	C3	N	H15	120.6°	120.0°
C2	C3	N	H16	120.6°	120.0°
C2	C3	N	C4	168.1°	180.0°
C3	C2	C13	H13	3.3°	0.0°
C3	C2	C1	H14	3.3°	0.0°
C2	C3	H15	H16	118.1°	120.0°
C2	C3	N	H17	71.4°	56.0°
C2	C13	C14	H13	180.0°	180.0°
C13	C2	C3	N	54.1°	90.0°
C2	C13	C14	H12	180.0°	179.8°
C13	C2	C1	H14	179.0°	179.8°
C13	C2	C3	H15	66.6°	150.0°
C13	C2	C3	H16	174.7°	30.0°
C3	N	C4	H17	120.5°	124.0°
C3	N	C4	C5	95.2°	180.0°
C3	N	C4	H4	25.7°	60.0°
C3	N	C4	H5	143.9°	60.0°
N	C3	H15	H16	118.1°	120.0°
N	C4	C5	H4	120.9°	120.0°
N	C4	C5	H5	120.9°	120.0°
N	C4	C5	C6	159.7°	180.0°
N	C4	C5	H2	39.2°	60.0°
N	C4	C5	H3	79.7°	60.0°
N	C4	H4	H5	117.2°	120.0°
C4	N	C3	H15	47.5°	60.0°
C4	N	C3	H16	71.3°	60.0°
C4	C5	C6	H2	120.6°	120.0°
C4	C5	C6	H3	120.6°	120.0°
C4	C5	C6	N1	55.0°	125.0°
C4	C5	C6	N2	129.8°	55.0°
C4	C5	H2	H3	118.3°	119.9°
C5	C4	H4	H5	117.1°	120.0°
C5	C4	N	H17	144.3°	56.0°
C5	C6	N1	N2	175.5°	180.0°
C5	C6	N1	C7	174.8°	180.0°
C5	C6	N2	C12	174.9°	180.0°
C6	C5	H2	H3	118.3°	120.0°
C6	C5	C4	H4	79.4°	60.0°
C6	C5	C4	H5	38.8°	59.9°
C5	C6	N1	H6	5.3°	0.1°
C6	N1	C7	H6	180.0°	179.9°
N1	C6	N2	C12	0.7°	0.0°
C6	N1	C7	C12	0.5°	0.0°
C6	N1	C7	C8	178.3°	180.0°
N1	C6	C5	H2	175.6°	5.0°
N1	C6	C5	H3	65.5°	115.0°
N2	C6	N1	C7	0.8°	0.0°
C6	N2	C12	C7	0.4°	0.0°
C6	N2	C12	C11	178.4°	180.0°
N2	C6	C5	H2	9.3°	175.0°
N2	C6	C5	H3	109.6°	65.0°
N2	C6	N1	H6	179.2°	180.0°
N1	C7	C12	N2	0.1°	0.0°
N1	C7	C12	C8	179.0°	180.0°
N1	C7	C12	C11	179.0°	180.0°
N1	C7	C8	C9	178.6°	180.0°
N1	C7	C8	H1	1.4°	0.2°
N2	C12	C7	C11	178.9°	179.9°
N2	C12	C7	C8	178.9°	180.0°
N2	C12	C11	C10	178.4°	179.7°
N2	C12	C11	H20	1.6°	0.0°
C12	C7	C8	C9	0.2°	0.1°
C7	C12	C11	C10	0.2°	0.2°
C12	C7	C8	H1	179.8°	179.7°
C12	C7	N1	H6	179.5°	179.9°
C7	C12	C11	H20	179.8°	180.0°
C8	C7	C12	C11	0.0°	0.1°
C7	C8	C9	H1	180.0°	179.8°
C7	C8	C9	C10	0.1°	0.2°
C8	C7	N1	H6	1.7°	0.0°
C7	C8	C9	H22	179.9°	179.7°
C12	C11	C10	H20	180.0°	179.8°
C12	C11	C10	C9	0.2°	0.5°
C12	C11	C10	H21	179.8°	180.0°
C8	C9	C10	C11	0.1°	0.5°
C8	C9	C10	H22	180.0°	179.9°
C8	C9	C10	H21	179.9°	180.0°
C11	C10	C9	H21	180.0°	179.5°
C11	C10	C9	H22	179.9°	179.4°
C10	C9	C8	H1	179.9°	180.0°
C9	C10	C11	H20	179.8°	179.7°
H1	C8	C9	H22	0.2°	0.0°
H2	C5	C4	H4	160.1°	60.0°
H2	C5	C4	H5	81.7°	180.0°
H3	C5	C4	H4	41.2°	180.0°
H3	C5	C4	H5	159.4°	60.1°
H4	C4	N	H17	94.8°	64.0°
H5	C4	N	H17	23.4°	176.0°
H7	C21	C20	H8	1.5°	0.1°
H8	C20	C19	H9	0.1°	0.0°
H9	C19	C18	H10	0.7°	0.1°
H10	C18	C17	H11	0.3°	0.0°
H12	C14	C13	H13	0.0°	0.2°
H15	C3	N	H17	168.0°	176.1°
H16	C3	N	H17	49.3°	63.9°
H20	C11	C10	H21	0.2°	0.3°
H21	C10	C9	H22	0.1°	0.0°

Release date:	2018-02-28
Definition date:	2017-08-25
Last modified:	2018-02-23
Release status:	REL
Processing site:	EBI
Derived from:	5OUU