A1B9Y

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C18	doub	1.37Å	1.38Å	Aromatic
C17	C14	sing	1.40Å	1.38Å	Aromatic
C18	C11	sing	1.40Å	1.38Å	Aromatic
C15	C14	sing	1.47Å	1.52Å
C15	O16	doub	1.22Å	1.18Å
C14	C13	doub	1.40Å	1.38Å	Aromatic
C09	C08	sing	1.37Å	1.52Å	Aromatic
C09	C10	doub	1.36Å	1.43Å	Aromatic
C11	C10	sing	1.47Å	1.52Å
C11	C12	doub	1.40Å	1.38Å	Aromatic
C08	C07	doub	1.36Å	1.43Å	Aromatic
C10	S19	sing	1.76Å	1.62Å	Aromatic
C13	C12	sing	1.37Å	1.39Å	Aromatic
C07	S19	sing	1.76Å	1.62Å	Aromatic
C07	C06	sing	1.47Å	1.53Å
C20	C06	doub	1.40Å	1.38Å	Aromatic
C20	C21	sing	1.37Å	1.38Å	Aromatic
C06	C05	sing	1.40Å	1.38Å	Aromatic
C21	C03	doub	1.40Å	1.38Å	Aromatic
C05	C04	doub	1.37Å	1.39Å	Aromatic
C03	C04	sing	1.40Å	1.38Å	Aromatic
C03	C02	sing	1.47Å	1.53Å
C02	O01	doub	1.22Å	1.19Å
C04	H2	sing	1.08Å	1.08Å
C05	H3	sing	1.08Å	1.08Å
C08	H4	sing	1.08Å	1.08Å
C09	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C17	H9	sing	1.08Å	1.08Å
C18	H10	sing	1.08Å	1.08Å
C20	H11	sing	1.08Å	1.08Å
C21	H12	sing	1.08Å	1.08Å
C02	O1	sing	1.35Å	1.46Å
C15	O2	sing	1.35Å	1.47Å
O1	H1	sing	0.97Å	0.95Å
O2	H8	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	C17	C14	119.9°	120.0°
C17	C18	C11	120.4°	120.0°
C18	C17	H9	120.0°	120.0°
C17	C18	H10	119.8°	120.0°
C17	C14	C15	120.0°	120.0°
C17	C14	C13	119.9°	120.0°
C14	C17	H9	120.1°	120.0°
C18	C11	C10	119.1°	120.0°
C18	C11	C12	119.9°	120.0°
C11	C18	H10	119.8°	120.0°
C14	C15	O16	119.7°	120.0°
C15	C14	C13	120.1°	120.0°
C14	C15	O2	120.3°	120.0°
O16	C15	O2	120.0°	120.0°
C14	C13	C12	120.2°	120.0°
C14	C13	H7	119.9°	120.0°
C08	C09	C10	109.7°	114.7°
C09	C08	C07	110.2°	114.7°
C09	C08	H4	124.9°	122.6°
C08	C09	H5	125.2°	122.6°
C09	C10	C11	123.7°	125.2°
C09	C10	S19	109.8°	109.7°
C10	C09	H5	125.1°	122.7°
C10	C11	C12	121.0°	120.0°
C11	C10	S19	126.5°	125.1°
C11	C12	C13	119.7°	120.0°
C11	C12	H6	120.1°	120.0°
C08	C07	S19	109.5°	109.7°
C08	C07	C06	123.4°	125.2°
C07	C08	H4	124.9°	122.7°
C10	S19	C07	100.8°	91.2°
C13	C12	H6	120.1°	120.0°
C12	C13	H7	119.9°	120.0°
S19	C07	C06	127.1°	125.1°
C07	C06	C20	117.8°	120.0°
C07	C06	C05	122.3°	120.0°
C06	C20	C21	120.1°	120.0°
C20	C06	C05	120.0°	120.0°
C06	C20	H11	120.0°	120.0°
C20	C21	C03	120.1°	120.0°
C21	C20	H11	120.0°	120.0°
C20	C21	H12	119.9°	120.0°
C06	C05	C04	120.0°	120.0°
C06	C05	H3	120.0°	120.0°
C21	C03	C04	120.0°	120.0°
C21	C03	C02	118.2°	120.0°
C03	C21	H12	120.0°	120.0°
C05	C04	C03	119.8°	120.0°
C05	C04	H2	120.1°	120.0°
C04	C05	H3	120.0°	120.0°
C04	C03	C02	121.8°	120.0°
C03	C04	H2	120.1°	120.0°
C03	C02	O01	118.5°	120.0°
C03	C02	O1	121.7°	120.0°
O01	C02	O1	119.8°	120.0°
C02	O1	H1	109.5°	117.0°
C15	O2	H8	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C18	C17	C14	H9	180.0°	179.5°
C17	C18	C11	H10	180.0°	179.6°
C18	C17	C14	C15	179.9°	179.7°
C18	C17	C14	C13	0.0°	0.2°
C17	C18	C11	C10	179.9°	179.8°
C17	C18	C11	C12	0.0°	0.5°
C14	C17	C18	C11	0.0°	0.5°
C17	C14	C15	C13	180.0°	179.9°
C17	C14	C15	O16	168.1°	180.0°
C17	C14	C13	C12	0.0°	0.0°
C17	C14	C13	H7	179.9°	180.0°
C14	C17	C18	H10	180.0°	180.0°
C17	C14	C15	O2	12.2°	0.1°
C18	C11	C10	C09	8.3°	0.3°
C18	C11	C10	C12	179.9°	179.7°
C18	C11	C10	S19	171.3°	179.8°
C18	C11	C12	C13	0.0°	0.3°
C18	C11	C12	H6	180.0°	179.8°
C11	C18	C17	H9	180.0°	180.0°
C14	C15	O16	O2	179.7°	180.0°
C15	C14	C13	C12	179.9°	179.9°
C15	C14	C13	H7	0.1°	0.1°
C15	C14	C17	H9	0.1°	0.2°
C14	C15	O2	H8	179.7°	180.0°
O16	C15	C14	C13	11.9°	0.1°
O16	C15	O2	H8	0.0°	0.0°
C14	C13	C12	C11	0.0°	0.0°
C14	C13	C12	H7	180.0°	179.9°
C14	C13	C12	H6	179.9°	179.9°
C13	C14	C17	H9	180.0°	179.7°
C13	C14	C15	O2	167.7°	180.0°
C08	C09	C10	H5	180.0°	179.9°
C08	C09	C10	C11	179.7°	180.0°
C09	C08	C07	H4	180.0°	180.0°
C08	C09	C10	S19	0.1°	0.1°
C09	C08	C07	S19	0.0°	0.0°
C09	C08	C07	C06	179.9°	179.7°
C09	C10	C11	S19	179.6°	179.9°
C09	C10	C11	C12	171.9°	180.0°
C10	C09	C08	C07	0.0°	0.0°
C09	C10	S19	C07	0.1°	0.1°
C10	C09	C08	H4	180.0°	179.9°
C10	C11	C12	C13	179.9°	180.0°
C11	C10	S19	C07	179.7°	180.0°
C11	C10	C09	H5	0.3°	0.1°
C10	C11	C12	H6	0.2°	0.0°
C10	C11	C18	H10	0.1°	0.2°
C12	C11	C10	S19	8.5°	0.1°
C11	C12	C13	H6	180.0°	179.9°
C11	C12	C13	H7	180.0°	179.9°
C12	C11	C18	H10	180.0°	179.9°
C08	C07	S19	C10	0.1°	0.0°
C08	C07	S19	C06	179.9°	179.7°
C08	C07	C06	C20	10.2°	0.3°
C08	C07	C06	C05	169.8°	179.7°
C07	C08	C09	H5	180.0°	179.9°
C10	S19	C07	C06	179.8°	179.7°
S19	C10	C09	H5	179.9°	180.0°
S19	C07	C06	C20	169.7°	180.0°
S19	C07	C06	C05	10.4°	0.1°
S19	C07	C08	H4	180.0°	180.0°
C07	C06	C20	C05	179.9°	180.0°
C07	C06	C20	C21	179.9°	179.7°
C07	C06	C05	C04	179.9°	180.0°
C07	C06	C05	H3	0.1°	0.1°
C06	C07	C08	H4	0.1°	0.3°
C07	C06	C20	H11	0.1°	0.0°
C06	C20	C21	H11	180.0°	179.7°
C06	C20	C21	C03	0.3°	0.5°
C20	C06	C05	C04	0.1°	0.1°
C20	C06	C05	H3	179.9°	180.0°
C06	C20	C21	H12	179.7°	180.0°
C21	C20	C06	C05	0.1°	0.2°
C20	C21	C03	H12	180.0°	179.5°
C20	C21	C03	C04	0.3°	0.5°
C20	C21	C03	C02	179.7°	179.8°
C06	C05	C04	H3	180.0°	179.9°
C06	C05	C04	C03	0.1°	0.1°
C06	C05	C04	H2	180.0°	180.0°
C05	C06	C20	H11	179.8°	180.0°
C21	C03	C04	C05	0.1°	0.2°
C21	C03	C04	C02	179.3°	179.7°
C21	C03	C02	O01	44.7°	179.7°
C21	C03	C04	H2	179.8°	179.7°
C03	C21	C20	H11	179.6°	179.7°
C21	C03	C02	O1	134.4°	0.5°
C05	C04	C03	H2	180.0°	180.0°
C05	C04	C03	C02	179.5°	179.9°
C04	C03	C02	O01	134.6°	0.0°
C03	C04	C05	H3	179.9°	180.0°
C04	C03	C21	H12	179.7°	180.0°
C04	C03	C02	O1	46.2°	179.8°
C03	C02	O01	O1	179.2°	179.8°
C02	C03	C04	H2	0.5°	0.0°
C02	C03	C21	H12	0.3°	0.2°
C03	C02	O1	H1	179.1°	179.7°
O01	C02	O1	H1	0.0°	0.1°
H2	C04	C05	H3	0.0°	0.1°
H4	C08	C09	H5	0.1°	0.0°
H6	C12	C13	H7	0.1°	0.0°
H9	C17	C18	H10	0.0°	0.5°
H11	C20	C21	H12	0.4°	0.2°

Release date:	2025-07-30
Definition date:	2025-04-15
Last modified:	2025-07-25
Release status:	REL
Processing site:	RCSB
Derived from:	9O7J