R70

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C23	C22	doub	1.38Å	1.39Å	Aromatic
C23	C18	sing	1.40Å	1.39Å	Aromatic
C22	C21	sing	1.38Å	1.38Å	Aromatic
O3	C17	doub	1.22Å	1.23Å
C18	C17	sing	1.48Å	1.49Å
C18	C19	doub	1.40Å	1.40Å	Aromatic
C21	C20	doub	1.38Å	1.38Å	Aromatic
C17	C14	sing	1.47Å	1.49Å
C13	C14	doub	1.40Å	1.39Å	Aromatic
C13	C12	sing	1.37Å	1.38Å	Aromatic
C14	C15	sing	1.40Å	1.39Å	Aromatic
C20	C19	sing	1.38Å	1.39Å	Aromatic
C12	C11	doub	1.39Å	1.39Å	Aromatic
C15	C16	doub	1.37Å	1.38Å	Aromatic
C11	C16	sing	1.39Å	1.39Å	Aromatic
C11	N1	sing	1.39Å	1.41Å
N1	C8	sing	1.38Å	1.36Å
C4	C5	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.38Å	Aromatic
C8	C9	sing	1.48Å	1.47Å
C8	C7	doub	1.37Å	1.40Å
C5	C6	sing	1.40Å	1.39Å	Aromatic
O2	C9	doub	1.21Å	1.23Å
C3	C2	doub	1.38Å	1.38Å	Aromatic
C9	N	sing	1.34Å	1.36Å
C6	C7	sing	1.48Å	1.48Å
C6	C1	doub	1.40Å	1.41Å	Aromatic
C7	C10	sing	1.48Å	1.49Å
C2	C1	sing	1.38Å	1.38Å	Aromatic
C1	O	sing	1.36Å	1.37Å
N	C10	sing	1.34Å	1.37Å
C10	O1	doub	1.22Å	1.23Å
O	C	sing	1.43Å	1.43Å
N	H1	sing	0.97Å	1.00Å
C	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C	H4	sing	1.09Å	1.10Å
C12	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C19	H9	sing	1.08Å	1.08Å
C2	H10	sing	1.08Å	1.08Å
C20	H11	sing	1.08Å	1.08Å
C21	H12	sing	1.08Å	1.08Å
C22	H13	sing	1.08Å	1.08Å
C23	H14	sing	1.08Å	1.08Å
C3	H15	sing	1.08Å	1.08Å
C4	H16	sing	1.08Å	1.08Å
C5	H17	sing	1.08Å	1.08Å
N1	H18	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C22	C23	C18	120.5°	119.9°
C23	C22	C21	120.3°	120.1°
C23	C22	H13	119.9°	119.9°
C22	C23	H14	119.7°	120.1°
C23	C18	C17	120.0°	120.2°
C23	C18	C19	118.8°	119.7°
C18	C23	H14	119.7°	120.0°
C22	C21	C20	119.7°	120.3°
C22	C21	H12	120.1°	119.8°
C21	C22	H13	119.8°	119.9°
O3	C17	C18	119.8°	120.0°
O3	C17	C14	119.2°	120.0°
C17	C18	C19	121.2°	120.1°
C18	C17	C14	121.0°	120.0°
C18	C19	C20	120.4°	119.9°
C18	C19	H9	119.8°	120.1°
C21	C20	C19	120.3°	120.2°
C21	C20	H11	119.9°	119.9°
C20	C21	H12	120.2°	119.9°
C17	C14	C13	121.4°	120.0°
C17	C14	C15	120.0°	120.1°
C14	C13	C12	120.7°	119.9°
C13	C14	C15	118.7°	119.8°
C14	C13	H6	119.6°	120.1°
C13	C12	C11	120.2°	120.0°
C13	C12	H5	119.9°	120.0°
C12	C13	H6	119.6°	120.0°
C14	C15	C16	120.7°	119.9°
C14	C15	H7	119.7°	120.0°
C20	C19	H9	119.8°	120.1°
C19	C20	H11	119.9°	119.9°
C12	C11	C16	119.5°	120.2°
C12	C11	N1	121.3°	119.9°
C11	C12	H5	119.9°	120.0°
C15	C16	C11	120.3°	120.1°
C16	C15	H7	119.7°	120.1°
C15	C16	H8	119.8°	120.0°
C16	C11	N1	119.3°	119.9°
C11	C16	H8	119.9°	119.9°
C11	N1	C8	129.5°	120.0°
C11	N1	H18	115.3°	120.0°
N1	C8	C9	119.0°	126.8°
N1	C8	C7	134.4°	126.8°
C8	N1	H18	115.3°	120.0°
C5	C4	C3	120.4°	120.3°
C4	C5	C6	120.4°	119.9°
C5	C4	H16	119.8°	119.8°
C4	C5	H17	119.8°	120.1°
C4	C3	C2	120.3°	120.4°
C4	C3	H15	119.8°	119.8°
C3	C4	H16	119.8°	119.9°
C9	C8	C7	106.5°	106.4°
C8	C9	O2	126.8°	125.8°
C8	C9	N	108.2°	108.4°
C8	C7	C6	131.0°	126.8°
C8	C7	C10	107.3°	106.4°
C5	C6	C7	118.9°	120.2°
C5	C6	C1	118.3°	119.6°
C6	C5	H17	119.8°	120.0°
O2	C9	N	125.0°	125.8°
C3	C2	C1	119.7°	120.1°
C3	C2	H10	120.2°	120.0°
C2	C3	H15	119.9°	119.8°
C9	N	C10	111.1°	110.1°
C9	N	H1	124.4°	124.9°
C7	C6	C1	122.7°	120.2°
C6	C7	C10	121.8°	126.8°
C6	C1	C2	120.8°	119.7°
C6	C1	O	116.4°	120.1°
C7	C10	N	106.9°	108.7°
C7	C10	O1	128.0°	125.7°
C2	C1	O	122.8°	120.1°
C1	C2	H10	120.2°	120.0°
C1	O	C	117.5°	117.0°
N	C10	O1	125.1°	125.7°
C10	N	H1	124.5°	125.0°
O	C	H2	109.5°	109.4°
O	C	H3	109.5°	109.4°
O	C	H4	109.4°	109.5°
H2	C	H3	109.5°	109.5°
H2	C	H4	109.5°	109.5°
H3	C	H4	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C22	C23	C18	H14	180.0°	179.4°
C23	C22	C21	H13	180.0°	179.7°
C22	C23	C18	C17	177.6°	179.7°
C22	C23	C18	C19	0.8°	0.6°
C23	C22	C21	C20	0.4°	0.3°
C23	C22	C21	H12	179.6°	179.7°
C18	C23	C22	C21	0.3°	0.6°
C23	C18	C17	O3	24.6°	157.8°
C23	C18	C17	C19	178.3°	179.8°
C23	C18	C17	C14	155.7°	22.1°
C23	C18	C19	C20	0.6°	0.2°
C23	C18	C19	H9	179.4°	179.7°
C18	C23	C22	H13	179.8°	179.7°
C22	C21	C20	H12	180.0°	179.9°
C22	C21	C20	C19	0.6°	0.0°
C22	C21	C20	H11	179.4°	180.0°
C21	C22	C23	H14	179.8°	180.0°
O3	C17	C18	C14	179.7°	179.9°
O3	C17	C18	C19	153.7°	22.0°
O3	C17	C14	C13	145.0°	158.2°
O3	C17	C14	C15	35.0°	21.8°
C18	C17	C14	C13	35.3°	22.0°
C18	C17	C14	C15	144.7°	158.1°
C17	C18	C19	C20	177.7°	180.0°
C17	C18	C19	H9	2.3°	0.1°
C17	C18	C23	H14	2.4°	0.2°
C18	C19	C20	C21	0.1°	0.1°
C19	C18	C17	C14	26.0°	158.2°
C18	C19	C20	H9	180.0°	179.9°
C18	C19	C20	H11	179.9°	180.0°
C19	C18	C23	H14	179.3°	180.0°
C21	C20	C19	H11	180.0°	180.0°
C21	C20	C19	H9	180.0°	180.0°
C20	C21	C22	H13	179.5°	180.0°
C17	C14	C13	C15	180.0°	180.0°
C17	C14	C13	C12	179.2°	180.0°
C17	C14	C15	C16	178.8°	180.0°
C17	C14	C13	H6	0.8°	0.0°
C17	C14	C15	H7	1.2°	0.0°
C14	C13	C12	H6	180.0°	180.0°
C14	C13	C12	C11	0.1°	0.0°
C13	C14	C15	C16	1.2°	0.0°
C14	C13	C12	H5	179.9°	180.0°
C13	C14	C15	H7	178.8°	180.0°
C12	C13	C14	C15	0.8°	0.0°
C13	C12	C11	H5	180.0°	180.0°
C13	C12	C11	C16	0.2°	0.0°
C13	C12	C11	N1	179.9°	179.7°
C14	C15	C16	H7	180.0°	180.0°
C14	C15	C16	C11	0.9°	0.0°
C15	C14	C13	H6	179.2°	180.0°
C14	C15	C16	H8	179.1°	179.7°
C19	C20	C21	H12	179.4°	179.9°
C12	C11	C16	C15	0.2°	0.0°
C12	C11	C16	N1	179.6°	179.7°
C12	C11	N1	C8	43.5°	2.6°
C11	C12	C13	H6	179.9°	180.0°
C12	C11	C16	H8	179.9°	179.7°
C12	C11	N1	H18	136.5°	177.4°
C15	C16	C11	H8	180.0°	179.7°
C15	C16	C11	N1	179.5°	179.7°
C16	C11	N1	C8	136.9°	177.7°
C16	C11	C12	H5	179.8°	180.0°
C11	C16	C15	H7	179.1°	180.0°
C16	C11	N1	H18	43.1°	2.3°
C11	N1	C8	H18	180.0°	180.0°
C11	N1	C8	C9	174.3°	58.9°
C11	N1	C8	C7	10.4°	121.6°
N1	C11	C12	H5	0.2°	0.3°
N1	C11	C16	H8	0.5°	0.0°
N1	C8	C9	C7	176.5°	179.6°
N1	C8	C9	O2	2.7°	0.3°
N1	C8	C9	N	175.8°	180.0°
N1	C8	C7	C6	5.1°	0.1°
N1	C8	C7	C10	175.0°	179.8°
C5	C4	C3	H16	180.0°	179.7°
C4	C5	C6	H17	180.0°	179.7°
C5	C4	C3	C2	0.0°	0.1°
C4	C5	C6	C7	179.5°	180.0°
C4	C5	C6	C1	0.2°	0.6°
C5	C4	C3	H15	180.0°	180.0°
C3	C4	C5	C6	0.1°	0.4°
C4	C3	C2	H15	180.0°	180.0°
C4	C3	C2	C1	0.2°	0.0°
C4	C3	C2	H10	179.8°	180.0°
C3	C4	C5	H17	179.9°	180.0°
C8	C9	O2	N	178.3°	179.6°
C9	C8	C7	C6	179.2°	179.7°
C9	C8	C7	C10	0.7°	0.2°
C8	C9	N	C10	0.4°	0.3°
C8	C9	N	H1	179.6°	179.8°
C9	C8	N1	H18	5.7°	121.1°
C8	C7	C6	C5	123.8°	75.1°
C7	C8	C9	O2	179.2°	180.0°
C7	C8	C9	N	0.7°	0.3°
C8	C7	C6	C10	179.8°	179.9°
C8	C7	C6	C1	56.8°	105.5°
C8	C7	C10	N	0.4°	0.0°
C8	C7	C10	O1	178.0°	180.0°
C7	C8	N1	H18	169.6°	58.4°
C5	C6	C7	C1	179.3°	179.4°
C5	C6	C7	C10	56.0°	105.0°
C5	C6	C1	C2	0.0°	0.6°
C5	C6	C1	O	179.4°	179.8°
C6	C5	C4	H16	179.9°	180.0°
O2	C9	N	C10	179.0°	180.0°
O2	C9	N	H1	1.0°	0.2°
C3	C2	C1	C6	0.1°	0.3°
C3	C2	C1	H10	180.0°	180.0°
C3	C2	C1	O	179.2°	179.9°
C2	C3	C4	H16	180.0°	179.7°
C9	N	C10	C7	0.0°	0.2°
C9	N	C10	H1	180.0°	179.8°
C9	N	C10	O1	178.5°	179.8°
C7	C6	C1	C2	179.3°	180.0°
C7	C6	C1	O	1.3°	0.4°
C6	C7	C10	N	179.4°	179.9°
C6	C7	C10	O1	2.1°	0.0°
C7	C6	C5	H17	0.5°	0.3°
C1	C6	C7	C10	123.3°	74.4°
C6	C1	C2	O	179.3°	179.7°
C6	C1	O	C	179.5°	179.7°
C6	C1	C2	H10	179.9°	179.7°
C1	C6	C5	H17	179.8°	179.7°
C7	C10	N	O1	178.5°	180.0°
C7	C10	N	H1	180.0°	180.0°
C2	C1	O	C	1.2°	0.0°
C1	C2	C3	H15	179.8°	180.0°
C1	O	C	H2	180.0°	60.0°
C1	O	C	H3	60.0°	60.0°
C1	O	C	H4	60.0°	180.0°
O	C1	C2	H10	0.8°	0.0°
O1	C10	N	H1	1.5°	0.1°
O	C	H2	H3	120.0°	119.9°
O	C	H2	H4	120.0°	120.0°
O	C	H3	H4	120.0°	120.0°
H2	C	H3	H4	120.0°	120.1°
H5	C12	C13	H6	0.1°	0.0°
H7	C15	C16	H8	0.9°	0.3°
H9	C19	C20	H11	0.0°	0.0°
H10	C2	C3	H15	0.2°	0.0°
H11	C20	C21	H12	0.6°	0.0°
H12	C21	C22	H13	0.5°	0.1°
H13	C22	C23	H14	0.2°	0.3°
H15	C3	C4	H16	0.0°	0.3°
H16	C4	C5	H17	0.1°	0.3°

Release date:	2018-10-31
Definition date:	2018-10-17
Last modified:	2018-10-26
Release status:	REL
Processing site:	EBI
Derived from:	6HXF