R0U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.43Å	1.42Å
O1	C2	sing	1.36Å	1.38Å
C2	C3	doub	1.39Å	1.41Å	Aromatic
C2	C22	sing	1.39Å	1.38Å	Aromatic
O11	C22	sing	1.36Å	1.35Å
O2	C3	sing	1.36Å	1.39Å
C3	C10	sing	1.39Å	1.36Å	Aromatic
C22	C21	doub	1.40Å	1.41Å	Aromatic
C10	C11	doub	1.39Å	1.37Å	Aromatic
C21	C11	sing	1.41Å	1.39Å	Aromatic
C21	C20	sing	1.47Å	1.45Å
O10	C20	doub	1.22Å	1.24Å
C11	O8	sing	1.35Å	1.37Å
C20	C13	sing	1.48Å	1.42Å
O8	C12	sing	1.33Å	1.35Å
C13	C12	doub	1.36Å	1.35Å
C13	C14	sing	1.48Å	1.49Å
C15	C14	doub	1.39Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C14	C19	sing	1.39Å	1.40Å	Aromatic
C16	C17	doub	1.39Å	1.39Å	Aromatic
C19	C18	doub	1.38Å	1.38Å	Aromatic
C17	C18	sing	1.39Å	1.38Å	Aromatic
C17	O9	sing	1.36Å	1.36Å
C10	H1	sing	1.08Å	1.08Å
C12	H2	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C15	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.08Å	1.08Å
C18	H8	sing	1.08Å	1.08Å
C19	H9	sing	1.08Å	1.08Å
O11	H10	sing	0.97Å	0.95Å
O2	H11	sing	0.97Å	0.95Å
O9	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O1	C2	117.6°	117.0°
O1	C1	H3	109.5°	109.5°
O1	C1	H4	109.5°	109.5°
O1	C1	H5	109.5°	109.4°
O1	C2	C3	123.3°	120.0°
O1	C2	C22	116.8°	120.0°
C3	C2	C22	119.8°	120.0°
C2	C3	O2	129.8°	119.6°
C2	C3	C10	120.6°	120.7°
C2	C22	O11	119.8°	120.3°
C2	C22	C21	120.3°	119.4°
O11	C22	C21	119.9°	120.2°
C22	O11	H10	109.5°	114.0°
O2	C3	C10	109.6°	119.6°
C3	O2	H11	109.5°	114.0°
C3	C10	C11	118.5°	120.2°
C3	C10	H1	120.7°	119.9°
C22	C21	C11	117.0°	120.6°
C22	C21	C20	121.8°	121.4°
C10	C11	C21	123.7°	119.1°
C10	C11	O8	115.5°	120.4°
C11	C10	H1	120.7°	119.9°
C11	C21	C20	121.2°	118.0°
C21	C11	O8	120.8°	120.5°
C21	C20	O10	121.1°	122.2°
C21	C20	C13	115.3°	115.8°
O10	C20	C13	123.5°	122.1°
C11	O8	C12	117.1°	121.3°
C20	C13	C12	119.0°	118.0°
C20	C13	C14	123.5°	121.0°
O8	C12	C13	126.5°	123.2°
O8	C12	H2	116.7°	118.4°
C12	C13	C14	117.4°	121.0°
C13	C12	H2	116.7°	118.4°
C13	C14	C15	123.4°	120.1°
C13	C14	C19	119.0°	120.1°
C14	C15	C16	121.2°	119.9°
C15	C14	C19	117.3°	119.8°
C14	C15	H6	119.4°	120.1°
C15	C16	C17	119.9°	120.1°
C16	C15	H6	119.4°	120.0°
C15	C16	H7	120.1°	120.0°
C14	C19	C18	122.3°	120.0°
C14	C19	H9	118.9°	120.0°
C16	C17	C18	120.2°	120.2°
C16	C17	O9	121.5°	119.9°
C17	C16	H7	120.0°	119.9°
C19	C18	C17	119.0°	120.0°
C19	C18	H8	120.5°	120.0°
C18	C19	H9	118.8°	120.0°
C18	C17	O9	118.3°	119.9°
C17	C18	H8	120.5°	120.0°
C17	O9	H12	109.5°	114.0°
H3	C1	H4	109.4°	109.5°
H3	C1	H5	109.4°	109.5°
H4	C1	H5	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	O1	C2	C3	11.4°	90.0°
C1	O1	C2	C22	166.6°	90.1°
O1	C1	H3	H4	120.0°	120.1°
O1	C1	H3	H5	120.0°	120.0°
O1	C1	H4	H5	120.0°	119.9°
O1	C2	C3	C22	178.0°	179.9°
O1	C2	C22	O11	1.3°	0.2°
O1	C2	C3	O2	2.2°	0.2°
O1	C2	C3	C10	177.8°	179.9°
O1	C2	C22	C21	177.4°	180.0°
C2	O1	C1	H3	180.0°	180.0°
C2	O1	C1	H4	60.0°	60.0°
C2	O1	C1	H5	60.0°	59.9°
C3	C2	C22	O11	179.4°	179.8°
C2	C3	O2	C10	180.0°	179.9°
C3	C2	C22	C21	0.7°	0.1°
C2	C3	C10	C11	0.4°	0.1°
C2	C3	C10	H1	179.7°	179.9°
C2	C3	O2	H11	180.0°	90.0°
C2	C22	O11	C21	178.7°	179.7°
C22	C2	C3	O2	179.9°	179.7°
C22	C2	C3	C10	0.1°	0.2°
C2	C22	C21	C11	0.8°	0.1°
C2	C22	C21	C20	179.1°	179.4°
C2	C22	O11	H10	179.6°	89.9°
O11	C22	C21	C11	179.4°	179.6°
O11	C22	C21	C20	0.4°	0.9°
O2	C3	C10	C11	179.6°	179.9°
O2	C3	C10	H1	0.4°	0.1°
C3	C10	C11	H1	180.0°	180.0°
C3	C10	C11	C21	0.3°	0.2°
C3	C10	C11	O8	179.9°	179.5°
C10	C3	O2	H11	0.0°	90.1°
C22	C21	C11	C10	0.2°	0.3°
C22	C21	C11	C20	179.8°	179.5°
C22	C21	C20	O10	1.4°	12.9°
C22	C21	C11	O8	179.3°	179.4°
C22	C21	C20	C13	179.1°	166.6°
C21	C22	O11	H10	1.0°	89.8°
C10	C11	C21	O8	179.6°	179.7°
C10	C11	C21	C20	179.6°	179.2°
C10	C11	O8	C12	179.0°	164.3°
C11	C21	C20	O10	178.8°	167.6°
C11	C21	C20	C13	1.0°	12.9°
C21	C11	O8	C12	0.6°	16.0°
C21	C11	C10	H1	179.7°	179.8°
C21	C20	O10	C13	177.6°	179.5°
C20	C21	C11	O8	0.8°	1.1°
C21	C20	C13	C12	0.2°	13.3°
C21	C20	C13	C14	175.3°	167.1°
O10	C20	C13	C12	177.5°	167.2°
O10	C20	C13	C14	2.4°	12.4°
C11	O8	C12	C13	2.0°	16.0°
O8	C11	C10	H1	0.1°	0.5°
C11	O8	C12	H2	177.9°	164.1°
C20	C13	C12	O8	1.8°	0.6°
C20	C13	C12	C14	175.4°	179.6°
C20	C13	C14	C15	8.5°	64.9°
C20	C13	C14	C19	165.6°	115.4°
C20	C13	C12	H2	178.2°	179.5°
O8	C12	C13	H2	180.0°	180.0°
O8	C12	C13	C14	177.2°	179.0°
C12	C13	C14	C15	176.3°	114.7°
C12	C13	C14	C19	9.7°	65.0°
C13	C14	C15	C19	174.2°	179.7°
C13	C14	C15	C16	176.3°	179.7°
C13	C14	C19	C18	175.5°	179.7°
C14	C13	C12	H2	2.7°	0.9°
C13	C14	C15	H6	3.8°	0.3°
C13	C14	C19	H9	4.5°	0.0°
C14	C15	C16	H6	180.0°	180.0°
C14	C15	C16	C17	1.9°	0.0°
C15	C14	C19	C18	1.0°	0.0°
C14	C15	C16	H7	178.1°	180.0°
C15	C14	C19	H9	179.0°	179.7°
C16	C15	C14	C19	2.1°	0.0°
C15	C16	C17	H7	180.0°	179.9°
C15	C16	C17	C18	0.5°	0.0°
C15	C16	C17	O9	179.5°	179.9°
C14	C19	C18	H9	180.0°	179.7°
C14	C19	C18	C17	0.2°	0.0°
C19	C14	C15	H6	177.9°	180.0°
C14	C19	C18	H8	179.8°	180.0°
C16	C17	C18	C19	0.5°	0.0°
C16	C17	C18	O9	180.0°	180.0°
C17	C16	C15	H6	178.1°	180.0°
C16	C17	C18	H8	179.5°	180.0°
C16	C17	O9	H12	180.0°	90.0°
C19	C18	C17	H8	180.0°	180.0°
C19	C18	C17	O9	179.5°	179.9°
C18	C17	C16	H7	179.4°	180.0°
C17	C18	C19	H9	179.8°	179.7°
C18	C17	O9	H12	0.0°	90.1°
O9	C17	C16	H7	0.5°	0.0°
O9	C17	C18	H8	0.5°	0.0°
H3	C1	H4	H5	120.0°	120.0°
H6	C15	C16	H7	1.9°	0.0°
H8	C18	C19	H9	0.2°	0.3°

Release date:	2023-08-23
Definition date:	2023-03-30
Last modified:	2023-08-18
Release status:	REL
Processing site:	PDBJ
Derived from:	8ITA