I2R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C21	doub	1.22Å	1.26Å
N4	C22	trip	1.14Å	1.12Å
C22	C19	sing	1.43Å	1.51Å
C21	C19	sing	1.47Å	1.52Å
C21	O2	sing	1.35Å	1.26Å
C19	C12	doub	1.39Å	1.32Å
C18	C16	doub	1.38Å	1.52Å	Aromatic
C18	C20	sing	1.38Å	1.53Å	Aromatic
C16	C9	sing	1.39Å	1.51Å	Aromatic
C12	C7	sing	1.41Å	1.52Å
C8	C7	doub	1.38Å	1.38Å	Aromatic
C8	N3	sing	1.35Å	1.37Å	Aromatic
C20	C17	doub	1.38Å	1.53Å	Aromatic
C7	C6	sing	1.48Å	1.35Å	Aromatic
C9	N3	sing	1.40Å	1.45Å
C9	C15	doub	1.39Å	1.52Å	Aromatic
N3	C5	sing	1.38Å	1.36Å	Aromatic
C17	C15	sing	1.38Å	1.53Å	Aromatic
C6	C5	doub	1.40Å	1.40Å	Aromatic
C6	C11	sing	1.39Å	1.56Å	Aromatic
C5	C10	sing	1.39Å	1.56Å	Aromatic
C11	C14	doub	1.38Å	1.50Å	Aromatic
C10	C13	doub	1.38Å	1.50Å	Aromatic
C14	C13	sing	1.39Å	1.48Å	Aromatic
C10	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C15	H3	sing	1.08Å	1.08Å
C17	H4	sing	1.08Å	1.08Å
C20	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
C16	H10	sing	1.08Å	1.08Å
C18	H11	sing	1.08Å	1.08Å
O2	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C21	C19	119.6°	120.0°
O1	C21	O2	119.9°	120.0°
N4	C22	C19	178.9°	179.9°
C22	C19	C21	117.9°	120.0°
C22	C19	C12	122.6°	120.0°
C19	C21	O2	120.5°	120.0°
C21	C19	C12	119.5°	120.0°
C21	O2	H12	109.5°	117.0°
C19	C12	C7	128.2°	120.0°
C19	C12	H8	115.9°	120.0°
C16	C18	C20	119.9°	120.1°
C18	C16	C9	120.5°	119.9°
C18	C16	H10	119.7°	120.0°
C16	C18	H11	120.1°	120.0°
C18	C20	C17	120.0°	120.2°
C18	C20	H5	120.0°	120.0°
C20	C18	H11	120.1°	119.9°
C16	C9	N3	119.2°	120.0°
C16	C9	C15	119.9°	119.9°
C9	C16	H10	119.8°	120.1°
C12	C7	C8	125.9°	126.9°
C12	C7	C6	126.6°	126.9°
C7	C12	H8	115.9°	120.0°
C7	C8	N3	109.2°	109.4°
C8	C7	C6	107.5°	106.2°
C7	C8	H6	125.4°	125.2°
C8	N3	C9	122.9°	124.7°
C8	N3	C5	107.5°	110.6°
N3	C8	H6	125.4°	125.3°
C20	C17	C15	119.2°	120.0°
C20	C17	H4	120.4°	120.0°
C17	C20	H5	120.0°	119.9°
C7	C6	C5	108.4°	106.0°
C7	C6	C11	131.0°	133.9°
N3	C9	C15	120.9°	120.1°
C9	N3	C5	129.6°	124.7°
C9	C15	C17	120.5°	119.9°
C9	C15	H3	119.7°	120.0°
N3	C5	C6	107.5°	107.8°
N3	C5	C10	132.4°	132.9°
C17	C15	H3	119.8°	120.1°
C15	C17	H4	120.4°	119.9°
C5	C6	C11	120.6°	120.2°
C6	C5	C10	120.1°	119.3°
C6	C11	C14	119.8°	119.7°
C6	C11	H7	120.1°	120.2°
C5	C10	C13	119.6°	120.0°
C5	C10	H1	120.2°	120.0°
C11	C14	C13	119.5°	120.2°
C14	C11	H7	120.1°	120.2°
C11	C14	H9	120.2°	119.9°
C10	C13	C14	120.3°	120.6°
C13	C10	H1	120.2°	120.0°
C10	C13	H2	119.8°	119.8°
C14	C13	H2	119.8°	119.6°
C13	C14	H9	120.2°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C21	C19	C22	68.8°	180.0°
O1	C21	C19	O2	178.9°	179.9°
O1	C21	C19	C12	112.0°	0.0°
O1	C21	O2	H12	0.0°	0.0°
N4	C22	C19	C21	9.3°	166.6°
N4	C22	C19	C12	171.5°	13.4°
C22	C19	C21	C12	179.2°	180.0°
C22	C19	C21	O2	112.3°	0.0°
C22	C19	C12	C7	2.5°	7.0°
C22	C19	C12	H8	177.4°	172.9°
C21	C19	C12	C7	178.4°	173.0°
C21	C19	C12	H8	1.7°	7.1°
C19	C21	O2	H12	178.9°	180.0°
O2	C21	C19	C12	66.9°	180.0°
C19	C12	C7	H8	180.0°	179.9°
C19	C12	C7	C8	49.4°	17.3°
C19	C12	C7	C6	133.9°	162.8°
C16	C18	C20	H11	180.0°	179.8°
C18	C16	C9	H10	180.0°	180.0°
C16	C18	C20	C17	0.4°	0.2°
C18	C16	C9	N3	178.5°	179.9°
C18	C16	C9	C15	1.4°	0.0°
C16	C18	C20	H5	179.6°	179.7°
C20	C18	C16	C9	0.9°	0.3°
C18	C20	C17	H5	180.0°	180.0°
C18	C20	C17	C15	0.5°	0.0°
C18	C20	C17	H4	179.5°	179.9°
C20	C18	C16	H10	179.1°	179.7°
C16	C9	N3	C8	44.3°	130.0°
C16	C9	N3	C15	177.0°	179.9°
C16	C9	N3	C5	136.9°	50.1°
C16	C9	C15	C17	1.5°	0.2°
C16	C9	C15	H3	178.5°	180.0°
C9	C16	C18	H11	179.1°	179.9°
C12	C7	C8	C6	177.3°	179.9°
C12	C7	C8	N3	178.2°	180.0°
C12	C7	C6	C5	178.0°	179.9°
C12	C7	C6	C11	2.6°	0.1°
C12	C7	C8	H6	1.8°	0.1°
C7	C8	N3	H6	180.0°	180.0°
C7	C8	N3	C9	179.7°	180.0°
C7	C8	N3	C5	0.6°	0.0°
C8	C7	C6	C5	0.8°	0.0°
C8	C7	C6	C11	179.9°	180.0°
C8	C7	C12	H8	130.6°	162.8°
N3	C8	C7	C6	0.9°	0.0°
C8	N3	C9	C5	178.8°	180.0°
C8	N3	C9	C15	132.8°	50.0°
C8	N3	C5	C6	0.1°	0.0°
C8	N3	C5	C10	180.0°	180.0°
C20	C17	C15	C9	1.1°	0.3°
C20	C17	C15	H4	180.0°	180.0°
C20	C17	C15	H3	178.9°	180.0°
C17	C20	C18	H11	179.5°	179.9°
C7	C6	C5	N3	0.4°	0.0°
C7	C6	C5	C11	179.4°	180.0°
C7	C6	C5	C10	179.4°	180.0°
C7	C6	C11	C14	179.3°	179.7°
C6	C7	C8	H6	179.1°	180.0°
C7	C6	C11	H7	0.7°	0.1°
C6	C7	C12	H8	46.1°	17.1°
N3	C9	C15	C17	178.6°	179.7°
C9	N3	C5	C6	179.1°	180.0°
C9	N3	C5	C10	1.1°	0.0°
N3	C9	C15	H3	1.4°	0.1°
C9	N3	C8	H6	0.3°	0.0°
N3	C9	C16	H10	1.5°	0.0°
C15	C9	N3	C5	46.1°	130.0°
C9	C15	C17	H3	180.0°	179.8°
C9	C15	C17	H4	178.9°	179.7°
C15	C9	C16	H10	178.6°	180.0°
N3	C5	C6	C10	179.9°	180.0°
N3	C5	C6	C11	179.8°	179.9°
N3	C5	C10	C13	179.9°	180.0°
N3	C5	C10	H1	0.1°	0.2°
C5	N3	C8	H6	179.3°	180.0°
C15	C17	C20	H5	179.5°	180.0°
C5	C6	C11	C14	0.1°	0.3°
C6	C5	C10	C13	0.1°	0.0°
C6	C5	C10	H1	179.9°	179.7°
C5	C6	C11	H7	179.9°	180.0°
C11	C6	C5	C10	0.0°	0.0°
C6	C11	C14	H7	180.0°	179.6°
C6	C11	C14	C13	0.0°	0.6°
C6	C11	C14	H9	180.0°	180.0°
C5	C10	C13	H1	180.0°	179.7°
C5	C10	C13	C14	0.2°	0.3°
C5	C10	C13	H2	179.8°	179.7°
C11	C14	C13	C10	0.2°	0.6°
C11	C14	C13	H9	180.0°	179.4°
C11	C14	C13	H2	179.8°	179.4°
C10	C13	C14	H2	180.0°	180.0°
C10	C13	C14	H9	179.8°	180.0°
C14	C13	C10	H1	179.8°	180.0°
C13	C14	C11	H7	180.0°	179.7°
H1	C10	C13	H2	0.2°	0.0°
H2	C13	C14	H9	0.2°	0.0°
H3	C15	C17	H4	1.1°	0.1°
H4	C17	C20	H5	0.5°	0.0°
H5	C20	C18	H11	0.5°	0.1°
H7	C11	C14	H9	0.0°	0.4°
H10	C16	C18	H11	0.9°	0.1°

Release date:	2023-05-24
Definition date:	2022-06-02
Last modified:	2023-05-19
Release status:	REL
Processing site:	PDBJ
Derived from:	7XUJ