A1BYC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O01	C02	doub	1.21Å	1.18Å
C02	N03	sing	1.35Å	1.40Å
C02	C20	sing	1.48Å	1.49Å
N03	C04	sing	1.34Å	1.41Å
C04	O21	doub	1.22Å	1.23Å
C04	C05	sing	1.47Å	1.52Å
C20	C19	doub	1.38Å	1.37Å	Aromatic
C20	C05	sing	1.41Å	1.42Å	Aromatic
C19	C18	sing	1.39Å	1.43Å	Aromatic
C05	C06	doub	1.39Å	1.39Å	Aromatic
C18	C17	doub	1.38Å	1.38Å	Aromatic
C06	C17	sing	1.40Å	1.45Å	Aromatic
C06	N07	sing	1.39Å	1.36Å
BR1	C11	sing	1.89Å	1.96Å
N07	C08	sing	1.47Å	1.44Å
C10	C11	doub	1.38Å	1.39Å	Aromatic
C10	C09	sing	1.38Å	1.39Å	Aromatic
C08	C09	sing	1.51Å	1.49Å
C11	C13	sing	1.38Å	1.40Å	Aromatic
C09	C15	doub	1.39Å	1.42Å	Aromatic
C13	C14	doub	1.38Å	1.40Å	Aromatic
C15	C14	sing	1.39Å	1.41Å	Aromatic
C15	O16	sing	1.36Å	1.36Å
C10	H1	sing	1.08Å	1.08Å
C08	H2	sing	1.09Å	1.10Å
C08	H3	sing	1.09Å	1.10Å
C13	H4	sing	1.08Å	1.08Å
C14	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C18	H7	sing	1.08Å	1.08Å
C19	H8	sing	1.08Å	1.08Å
N03	H9	sing	0.97Å	1.00Å
N07	H10	sing	0.97Å	1.00Å
O16	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O01	C02	N03	123.8°	125.7°
O01	C02	C20	130.1°	125.8°
N03	C02	C20	106.1°	108.5°
C02	N03	C04	112.8°	111.1°
C02	N03	H9	123.6°	124.5°
C02	C20	C19	128.3°	134.3°
C02	C20	C05	108.4°	105.8°
N03	C04	O21	122.0°	125.7°
N03	C04	C05	105.2°	108.7°
C04	N03	H9	123.6°	124.4°
O21	C04	C05	132.8°	125.6°
C04	C05	C20	107.5°	105.9°
C04	C05	C06	131.6°	134.4°
C19	C20	C05	123.3°	119.9°
C20	C19	C18	116.4°	119.9°
C20	C19	H8	121.8°	120.0°
C20	C05	C06	120.9°	119.7°
C19	C18	C17	121.5°	120.6°
C19	C18	H7	119.3°	119.6°
C18	C19	H8	121.8°	120.1°
C05	C06	C17	116.1°	119.5°
C05	C06	N07	119.7°	120.2°
C18	C17	C06	121.7°	120.4°
C18	C17	H6	119.2°	119.8°
C17	C18	H7	119.2°	119.7°
C17	C06	N07	124.1°	120.3°
C06	C17	H6	119.1°	119.8°
C06	N07	C08	128.5°	120.0°
C06	N07	H10	104.5°	120.0°
BR1	C11	C10	117.7°	119.9°
BR1	C11	C13	118.8°	119.9°
N07	C08	C09	109.0°	109.5°
N07	C08	H2	109.6°	109.5°
N07	C08	H3	109.6°	109.5°
C08	N07	H10	104.5°	120.0°
C11	C10	C09	120.1°	120.0°
C10	C11	C13	123.4°	120.1°
C11	C10	H1	119.9°	120.0°
C10	C09	C08	121.4°	120.0°
C10	C09	C15	117.4°	120.0°
C09	C10	H1	119.9°	120.0°
C08	C09	C15	121.0°	120.0°
C09	C08	H2	109.6°	109.4°
C09	C08	H3	109.6°	109.5°
C11	C13	C14	117.5°	120.0°
C11	C13	H4	121.2°	120.1°
C09	C15	C14	121.7°	119.9°
C09	C15	O16	117.6°	120.1°
C13	C14	C15	119.7°	120.0°
C14	C13	H4	121.3°	119.9°
C13	C14	H5	120.1°	120.0°
C14	C15	O16	120.7°	120.1°
C15	C14	H5	120.1°	120.0°
C15	O16	H11	109.5°	114.0°
H2	C08	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O01	C02	N03	C20	179.5°	179.8°
O01	C02	N03	C04	178.7°	179.7°
O01	C02	C20	C19	0.1°	0.3°
O01	C02	C20	C05	178.3°	179.7°
O01	C02	N03	H9	1.3°	0.2°
C02	N03	C04	H9	180.0°	179.9°
C02	N03	C04	O21	179.6°	180.0°
C02	N03	C04	C05	0.2°	0.0°
N03	C02	C20	C19	179.6°	179.9°
N03	C02	C20	C05	1.1°	0.0°
C20	C02	N03	C04	0.8°	0.0°
C02	C20	C05	C04	1.0°	0.0°
C02	C20	C19	C05	178.2°	179.9°
C02	C20	C19	C18	178.6°	180.0°
C02	C20	C05	C06	179.3°	180.0°
C02	C20	C19	H8	1.4°	0.1°
C20	C02	N03	H9	179.2°	180.0°
N03	C04	O21	C05	179.8°	180.0°
N03	C04	C05	C20	0.5°	0.0°
N03	C04	C05	C06	179.8°	180.0°
O21	C04	C05	C20	179.7°	180.0°
O21	C04	C05	C06	0.0°	0.0°
O21	C04	N03	H9	0.4°	0.0°
C04	C05	C20	C19	179.5°	179.9°
C04	C05	C20	C06	179.7°	180.0°
C04	C05	C06	C17	180.0°	180.0°
C04	C05	C06	N07	0.2°	0.0°
C05	C04	N03	H9	179.8°	180.0°
C20	C19	C18	H8	180.0°	179.9°
C19	C20	C05	C06	0.7°	0.1°
C20	C19	C18	C17	0.3°	0.1°
C20	C19	C18	H7	179.7°	180.0°
C05	C20	C19	C18	0.3°	0.1°
C20	C05	C06	C17	0.4°	0.1°
C20	C05	C06	N07	179.8°	180.0°
C05	C20	C19	H8	179.7°	180.0°
C19	C18	C17	H7	180.0°	179.9°
C19	C18	C17	C06	0.7°	0.1°
C19	C18	C17	H6	179.3°	180.0°
C05	C06	C17	C18	0.3°	0.1°
C05	C06	C17	N07	179.8°	180.0°
C05	C06	N07	C08	177.8°	180.0°
C05	C06	C17	H6	179.7°	180.0°
C05	C06	N07	H10	55.3°	0.1°
C18	C17	C06	H6	180.0°	180.0°
C18	C17	C06	N07	179.5°	180.0°
C17	C18	C19	H8	179.6°	180.0°
C17	C06	N07	C08	2.0°	0.0°
C06	C17	C18	H7	179.3°	180.0°
C17	C06	N07	H10	124.4°	179.9°
C06	N07	C08	H10	122.5°	179.9°
C06	N07	C08	C09	167.3°	180.0°
C06	N07	C08	H2	47.3°	60.0°
C06	N07	C08	H3	72.8°	60.1°
N07	C06	C17	H6	0.5°	0.0°
BR1	C11	C10	C13	179.9°	179.7°
BR1	C11	C10	C09	179.1°	179.7°
BR1	C11	C13	C14	179.9°	179.7°
BR1	C11	C10	H1	0.9°	0.3°
BR1	C11	C13	H4	0.1°	0.3°
N07	C08	C09	C10	79.1°	100.0°
N07	C08	C09	H2	119.9°	120.0°
N07	C08	C09	H3	119.9°	120.0°
N07	C08	C09	C15	97.5°	80.0°
N07	C08	H2	H3	120.2°	120.1°
C11	C10	C09	H1	180.0°	180.0°
C11	C10	C09	C08	178.7°	180.0°
C11	C10	C09	C15	2.0°	0.0°
C10	C11	C13	C14	0.0°	0.0°
C10	C11	C13	H4	180.0°	180.0°
C10	C09	C08	C15	176.6°	180.0°
C09	C10	C11	C13	1.0°	0.0°
C10	C09	C15	C14	2.1°	0.1°
C10	C09	C15	O16	178.6°	180.0°
C10	C09	C08	H2	161.0°	20.0°
C10	C09	C08	H3	40.8°	140.0°
C08	C09	C15	C14	178.8°	179.9°
C08	C09	C15	O16	1.9°	0.0°
C08	C09	C10	H1	1.4°	0.0°
C09	C08	H2	H3	120.3°	120.0°
C09	C08	N07	H10	70.2°	0.0°
C11	C13	C14	H4	180.0°	180.0°
C11	C13	C14	C15	0.1°	0.0°
C13	C11	C10	H1	179.0°	180.0°
C11	C13	C14	H5	179.9°	179.9°
C09	C15	C14	C13	1.2°	0.1°
C09	C15	C14	O16	179.3°	180.0°
C15	C09	C10	H1	178.0°	180.0°
C15	C09	C08	H2	22.4°	160.0°
C15	C09	C08	H3	142.6°	40.0°
C09	C15	C14	H5	178.8°	179.9°
C09	C15	O16	H11	180.0°	90.0°
C13	C14	C15	H5	180.0°	180.0°
C13	C14	C15	O16	179.5°	180.0°
C15	C14	C13	H4	179.9°	180.0°
C14	C15	O16	H11	0.6°	90.0°
O16	C15	C14	H5	0.5°	0.1°
H2	C08	N07	H10	169.9°	119.9°
H3	C08	N07	H10	49.7°	120.0°
H4	C13	C14	H5	0.0°	0.0°
H6	C17	C18	H7	0.7°	0.0°
H7	C18	C19	H8	0.4°	0.1°

Release date:	2025-06-18
Definition date:	2025-02-26
Last modified:	2025-06-13
Release status:	REL
Processing site:	RCSB
Derived from:	9NHT