IT0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O23	C22	doub	1.21Å	1.25Å
C22	O24	sing	1.35Å	1.27Å
C22	C21	sing	1.48Å	1.50Å
C20	C21	doub	1.39Å	1.38Å	Aromatic
C20	C19	sing	1.38Å	1.38Å	Aromatic
C21	C04	sing	1.41Å	1.37Å	Aromatic
C19	C18	doub	1.38Å	1.39Å	Aromatic
C04	C02	sing	1.48Å	1.52Å
C04	C05	doub	1.40Å	1.36Å	Aromatic
C18	C05	sing	1.39Å	1.39Å	Aromatic
O03	C02	doub	1.21Å	1.25Å
C02	O01	sing	1.35Å	1.25Å
C05	N06	sing	1.40Å	1.46Å
N06	N07	sing	1.40Å	1.32Å	Aromatic
N06	C17	sing	1.36Å	1.33Å	Aromatic
N07	N08	doub	1.29Å	1.31Å	Aromatic
C17	C09	doub	1.35Å	1.43Å	Aromatic
N08	C09	sing	1.33Å	1.33Å	Aromatic
C09	C10	sing	1.51Å	1.52Å
C10	C11	sing	1.51Å	1.53Å
C16	C11	doub	1.38Å	1.39Å	Aromatic
C16	C15	sing	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C15	C14	doub	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.38Å	Aromatic
C14	C13	sing	1.38Å	1.39Å	Aromatic
O01	H1	sing	0.97Å	0.95Å
C10	H2	sing	1.09Å	1.10Å
C10	H3	sing	1.09Å	1.10Å
C12	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C17	H9	sing	1.08Å	1.08Å
C18	H10	sing	1.08Å	1.08Å
C19	H11	sing	1.08Å	1.08Å
C20	H12	sing	1.08Å	1.08Å
O24	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O23	C22	O24	123.9°	120.0°
O23	C22	C21	116.8°	120.0°
O24	C22	C21	119.4°	120.0°
C22	O24	H13	109.5°	117.0°
C22	C21	C20	121.2°	120.2°
C22	C21	C04	116.0°	120.2°
C21	C20	C19	117.9°	120.1°
C20	C21	C04	122.8°	119.7°
C21	C20	H12	121.1°	119.9°
C20	C19	C18	119.5°	120.5°
C20	C19	H11	120.3°	119.7°
C19	C20	H12	121.1°	119.9°
C21	C04	C02	120.3°	120.3°
C21	C04	C05	119.5°	119.5°
C19	C18	C05	121.3°	120.3°
C19	C18	H10	119.4°	119.8°
C18	C19	H11	120.2°	119.8°
C02	C04	C05	120.2°	120.3°
C04	C02	O03	120.7°	120.0°
C04	C02	O01	119.5°	120.0°
C04	C05	C18	119.0°	119.9°
C04	C05	N06	119.6°	120.1°
C18	C05	N06	121.3°	120.1°
C05	C18	H10	119.4°	119.9°
O03	C02	O01	119.8°	120.0°
C02	O01	H1	109.5°	117.0°
C05	N06	N07	127.2°	126.9°
C05	N06	C17	124.9°	126.9°
N07	N06	C17	107.8°	106.3°
N06	N07	N08	111.7°	108.0°
N06	C17	C09	106.0°	106.8°
N06	C17	H9	127.0°	126.6°
N07	N08	C09	107.9°	110.0°
C17	C09	N08	106.6°	109.0°
C17	C09	C10	126.5°	125.5°
C09	C17	H9	127.0°	126.6°
N08	C09	C10	126.9°	125.5°
C09	C10	C11	107.7°	109.5°
C09	C10	H2	109.9°	109.5°
C09	C10	H3	109.9°	109.5°
C10	C11	C16	120.5°	120.0°
C10	C11	C12	119.0°	120.0°
C11	C10	H2	109.9°	109.5°
C11	C10	H3	109.9°	109.5°
C11	C16	C15	120.4°	120.0°
C16	C11	C12	120.5°	120.0°
C11	C16	H8	119.8°	120.0°
C16	C15	C14	118.8°	120.0°
C16	C15	H7	120.6°	120.0°
C15	C16	H8	119.8°	120.0°
C11	C12	C13	119.1°	120.0°
C11	C12	H4	120.5°	120.0°
C15	C14	C13	120.7°	120.0°
C15	C14	H6	119.7°	120.0°
C14	C15	H7	120.6°	120.0°
C12	C13	C14	120.5°	120.0°
C13	C12	H4	120.5°	120.0°
C12	C13	H5	119.7°	120.0°
C14	C13	H5	119.7°	120.0°
C13	C14	H6	119.6°	120.0°
H2	C10	H3	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O23	C22	O24	C21	177.6°	180.0°
O23	C22	C21	C20	75.3°	180.0°
O23	C22	C21	C04	104.4°	0.6°
O23	C22	O24	H13	0.0°	0.0°
O24	C22	C21	C20	107.0°	0.0°
O24	C22	C21	C04	73.4°	179.4°
C22	C21	C20	C04	179.6°	179.5°
C22	C21	C20	C19	179.9°	180.0°
C22	C21	C04	C02	0.0°	0.3°
C22	C21	C04	C05	180.0°	180.0°
C22	C21	C20	H12	0.1°	0.5°
C21	C22	O24	H13	177.6°	180.0°
C21	C20	C19	H12	180.0°	179.5°
C21	C20	C19	C18	0.2°	0.3°
C20	C21	C04	C02	179.6°	179.8°
C20	C21	C04	C05	0.4°	0.6°
C21	C20	C19	H11	179.8°	179.7°
C19	C20	C21	C04	0.4°	0.6°
C20	C19	C18	H11	180.0°	180.0°
C20	C19	C18	C05	0.2°	0.0°
C20	C19	C18	H10	179.8°	179.9°
C21	C04	C02	C05	180.0°	179.7°
C21	C04	C05	C18	0.0°	0.3°
C21	C04	C02	O03	61.6°	90.3°
C21	C04	C02	O01	119.2°	89.7°
C21	C04	C05	N06	178.9°	179.7°
C04	C21	C20	H12	179.6°	179.9°
C19	C18	C05	C04	0.2°	0.0°
C19	C18	C05	H10	180.0°	179.9°
C19	C18	C05	N06	179.1°	180.0°
C18	C19	C20	H12	179.9°	179.8°
C02	C04	C05	C18	180.0°	180.0°
C04	C02	O03	O01	179.1°	180.0°
C02	C04	C05	N06	1.1°	0.0°
C04	C02	O01	H1	179.2°	180.0°
C04	C05	C18	N06	178.9°	180.0°
C05	C04	C02	O03	118.4°	90.0°
C05	C04	C02	O01	60.8°	90.0°
C04	C05	N06	N07	33.4°	0.1°
C04	C05	N06	C17	150.2°	179.7°
C04	C05	C18	H10	179.7°	179.9°
C18	C05	N06	N07	145.5°	179.9°
C18	C05	N06	C17	31.0°	0.3°
C05	C18	C19	H11	179.9°	180.0°
O03	C02	O01	H1	0.0°	0.0°
C05	N06	N07	C17	176.9°	179.7°
C05	N06	N07	N08	178.3°	180.0°
C05	N06	C17	C09	178.2°	179.9°
C05	N06	C17	H9	1.8°	0.0°
N06	C05	C18	H10	0.9°	0.1°
N07	N06	C17	C09	1.2°	0.4°
N06	N07	N08	C09	1.0°	0.0°
N07	N06	C17	H9	178.8°	179.7°
C17	N06	N07	N08	1.4°	0.3°
N06	C17	C09	H9	180.0°	179.9°
N06	C17	C09	N08	0.6°	0.4°
N06	C17	C09	C10	179.9°	179.8°
N07	N08	C09	C17	0.2°	0.2°
N07	N08	C09	C10	179.2°	180.0°
C17	C09	N08	C10	179.5°	179.7°
C17	C09	C10	C11	61.5°	125.3°
C17	C09	C10	H2	58.2°	114.7°
C17	C09	C10	H3	178.7°	5.3°
N08	C09	C10	C11	117.8°	55.0°
N08	C09	C10	H2	122.4°	65.0°
N08	C09	C10	H3	1.9°	175.1°
N08	C09	C17	H9	179.4°	179.7°
C09	C10	C11	H2	119.7°	120.0°
C09	C10	C11	H3	119.7°	120.0°
C09	C10	C11	C16	27.4°	90.3°
C09	C10	C11	C12	152.8°	90.0°
C09	C10	H2	H3	120.8°	120.0°
C10	C09	C17	H9	0.1°	0.0°
C10	C11	C16	C12	179.8°	179.7°
C10	C11	C16	C15	180.0°	179.7°
C10	C11	C12	C13	179.9°	180.0°
C11	C10	H2	H3	120.8°	120.0°
C10	C11	C12	H4	0.1°	0.0°
C10	C11	C16	H8	0.0°	0.0°
C11	C16	C15	H8	180.0°	179.7°
C11	C16	C15	C14	0.3°	0.6°
C16	C11	C12	C13	0.3°	0.3°
C16	C11	C10	H2	147.1°	149.7°
C16	C11	C10	H3	92.4°	29.8°
C16	C11	C12	H4	179.7°	179.8°
C11	C16	C15	H7	179.8°	179.7°
C15	C16	C11	C12	0.2°	0.6°
C16	C15	C14	H7	180.0°	179.7°
C16	C15	C14	C13	0.6°	0.3°
C16	C15	C14	H6	179.4°	179.7°
C11	C12	C13	H4	180.0°	180.0°
C11	C12	C13	C14	0.0°	0.0°
C12	C11	C10	H2	33.1°	30.0°
C12	C11	C10	H3	87.4°	150.0°
C11	C12	C13	H5	180.0°	180.0°
C12	C11	C16	H8	179.8°	179.7°
C15	C14	C13	C12	0.4°	0.0°
C15	C14	C13	H6	180.0°	180.0°
C15	C14	C13	H5	179.6°	180.0°
C14	C15	C16	H8	179.7°	179.7°
C12	C13	C14	H5	180.0°	180.0°
C12	C13	C14	H6	179.6°	180.0°
C14	C13	C12	H4	180.0°	179.9°
C13	C14	C15	H7	179.5°	180.0°
H4	C12	C13	H5	0.0°	0.0°
H5	C13	C14	H6	0.4°	0.0°
H6	C14	C15	H7	0.5°	0.0°
H7	C15	C16	H8	0.2°	0.0°
H10	C18	C19	H11	0.2°	0.1°
H11	C19	C20	H12	0.2°	0.2°

Release date:	2023-06-07
Definition date:	2022-07-14
Last modified:	2023-06-02
Release status:	REL
Processing site:	PDBJ
Derived from:	7YH9