A1BYB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C11	sing	1.74Å	1.74Å
C13	C11	doub	1.38Å	1.41Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
C11	C10	sing	1.38Å	1.41Å	Aromatic
C14	C15	doub	1.39Å	1.40Å	Aromatic
C10	C09	doub	1.38Å	1.39Å	Aromatic
C15	C09	sing	1.39Å	1.44Å	Aromatic
C15	O16	sing	1.36Å	1.39Å
C09	C08	sing	1.51Å	1.55Å
C08	N07	sing	1.47Å	1.46Å
N07	C06	sing	1.39Å	1.44Å
O21	C04	doub	1.21Å	1.20Å
C06	C05	doub	1.39Å	1.39Å	Aromatic
C06	C17	sing	1.40Å	1.44Å	Aromatic
C04	C05	sing	1.47Å	1.52Å
C04	N03	sing	1.34Å	1.45Å
C05	C20	sing	1.41Å	1.42Å	Aromatic
C17	C18	doub	1.38Å	1.39Å	Aromatic
N03	C02	sing	1.34Å	1.44Å
C20	C02	sing	1.48Å	1.52Å
C20	C19	doub	1.38Å	1.38Å	Aromatic
C18	C19	sing	1.39Å	1.43Å	Aromatic
C02	O01	doub	1.21Å	1.20Å
C13	H1	sing	1.08Å	1.08Å
C17	H2	sing	1.08Å	1.08Å
C08	H3	sing	1.09Å	1.10Å
C08	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.08Å	1.08Å
C14	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)
CL1	C11	C13	117.9°	120.0°
CL1	C11	C10	119.3°	119.9°
C11	C13	C14	117.8°	120.1°
C13	C11	C10	122.8°	120.1°
C11	C13	H1	121.1°	119.9°
C13	C14	C15	118.9°	120.0°
C14	C13	H1	121.1°	120.0°
C13	C14	H6	120.5°	120.0°
C11	C10	C09	121.2°	120.0°
C11	C10	H5	119.4°	120.0°
C14	C15	C09	124.8°	119.9°
C14	C15	O16	118.0°	120.1°
C15	C14	H6	120.6°	120.0°
C10	C09	C15	114.5°	119.9°
C10	C09	C08	122.5°	120.0°
C09	C10	H5	119.4°	120.0°
C09	C15	O16	117.2°	120.0°
C15	C09	C08	122.9°	120.0°
C15	O16	H11	109.5°	114.0°
C09	C08	N07	111.6°	109.4°
C09	C08	H3	108.9°	109.4°
C09	C08	H4	108.9°	109.5°
C08	N07	C06	131.1°	120.0°
N07	C08	H3	108.9°	109.5°
N07	C08	H4	108.9°	109.5°
C08	N07	H10	103.8°	120.0°
N07	C06	C05	122.6°	120.2°
N07	C06	C17	120.8°	120.3°
C06	N07	H10	103.8°	120.0°
O21	C04	C05	132.4°	125.6°
O21	C04	N03	122.6°	125.7°
C05	C06	C17	116.5°	119.5°
C06	C05	C04	129.9°	134.3°
C06	C05	C20	121.9°	119.7°
C06	C17	C18	121.6°	120.4°
C06	C17	H2	119.2°	119.8°
C05	C04	N03	105.0°	108.6°
C04	C05	C20	108.3°	105.9°
C04	N03	C02	112.8°	111.2°
C04	N03	H9	123.6°	124.4°
C05	C20	C02	109.6°	105.8°
C05	C20	C19	121.9°	119.9°
C17	C18	C19	121.0°	120.6°
C18	C17	H2	119.2°	119.8°
C17	C18	H7	119.5°	119.7°
N03	C02	C20	104.4°	108.5°
N03	C02	O01	121.8°	125.8°
C02	N03	H9	123.6°	124.5°
C02	C20	C19	128.5°	134.3°
C20	C02	O01	133.9°	125.7°
C20	C19	C18	117.1°	119.9°
C20	C19	H8	121.4°	120.0°
C19	C18	H7	119.5°	119.7°
C18	C19	H8	121.4°	120.1°
H3	C08	H4	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C11	C13	C10	179.7°	180.0°
CL1	C11	C13	C14	179.8°	180.0°
CL1	C11	C10	C09	178.7°	180.0°
CL1	C11	C13	H1	0.1°	0.2°
CL1	C11	C10	H5	1.3°	0.1°
C11	C13	C14	H1	180.0°	179.7°
C11	C13	C14	C15	0.5°	0.0°
C13	C11	C10	C09	1.0°	0.0°
C13	C11	C10	H5	179.0°	179.9°
C11	C13	C14	H6	179.5°	180.0°
C14	C13	C11	C10	0.1°	0.0°
C13	C14	C15	H6	180.0°	179.9°
C13	C14	C15	C09	0.3°	0.0°
C13	C14	C15	O16	179.8°	179.9°
C11	C10	C09	H5	180.0°	179.9°
C11	C10	C09	C15	1.7°	0.0°
C11	C10	C09	C08	179.7°	180.0°
C10	C11	C13	H1	179.9°	179.7°
C14	C15	C09	C10	1.4°	0.0°
C14	C15	C09	O16	179.5°	180.0°
C14	C15	C09	C08	179.4°	180.0°
C15	C14	C13	H1	179.5°	179.8°
C14	C15	O16	H11	180.0°	90.0°
C10	C09	C15	C08	178.1°	180.0°
C10	C09	C15	O16	179.1°	180.0°
C10	C09	C08	N07	121.7°	100.0°
C10	C09	C08	H3	1.4°	20.0°
C10	C09	C08	H4	118.0°	140.0°
C15	C09	C08	N07	56.2°	80.0°
C15	C09	C08	H3	176.6°	160.0°
C15	C09	C08	H4	64.1°	40.0°
C15	C09	C10	H5	178.3°	179.9°
C09	C15	C14	H6	179.7°	180.0°
C09	C15	O16	H11	0.4°	90.0°
O16	C15	C09	C08	1.0°	0.1°
O16	C15	C14	H6	0.2°	0.0°
C09	C08	N07	H3	120.3°	120.0°
C09	C08	N07	H4	120.3°	120.0°
C09	C08	N07	C06	166.9°	180.0°
C09	C08	H3	H4	119.0°	120.0°
C08	C09	C10	H5	0.3°	0.1°
C09	C08	N07	H10	70.3°	0.1°
C08	N07	C06	H10	122.8°	179.9°
C08	N07	C06	C05	131.3°	180.0°
C08	N07	C06	C17	51.5°	0.1°
N07	C08	H3	H4	119.0°	120.0°
N07	C06	C05	C17	177.3°	179.9°
N07	C06	C05	C04	2.5°	0.5°
N07	C06	C05	C20	178.4°	179.5°
N07	C06	C17	C18	178.4°	180.0°
N07	C06	C17	H2	1.6°	0.3°
C06	N07	C08	H3	46.6°	60.1°
C06	N07	C08	H4	72.8°	60.0°
O21	C04	C05	C06	0.7°	0.1°
O21	C04	C05	N03	179.8°	180.0°
O21	C04	C05	C20	179.9°	180.0°
O21	C04	N03	C02	179.7°	180.0°
O21	C04	N03	H9	0.3°	0.0°
C06	C05	C04	C20	179.2°	179.9°
C06	C05	C04	N03	179.5°	179.9°
C05	C06	C17	C18	1.1°	0.0°
C06	C05	C20	C02	179.3°	180.0°
C06	C05	C20	C19	0.5°	0.9°
C05	C06	C17	H2	178.9°	179.7°
C05	C06	N07	H10	105.9°	0.1°
C17	C06	C05	C04	179.7°	179.5°
C17	C06	C05	C20	1.1°	0.6°
C06	C17	C18	H2	180.0°	179.7°
C06	C17	C18	C19	0.4°	0.2°
C06	C17	C18	H7	179.5°	179.7°
C17	C06	N07	H10	71.2°	180.0°
C05	C04	N03	C02	0.4°	0.0°
C04	C05	C20	C02	0.0°	0.0°
C04	C05	C20	C19	179.8°	179.2°
C05	C04	N03	H9	179.6°	180.0°
N03	C04	C05	C20	0.2°	0.0°
C04	N03	C02	H9	180.0°	180.0°
C04	N03	C02	C20	0.5°	0.0°
C04	N03	C02	O01	179.6°	180.0°
C05	C20	C02	N03	0.3°	0.1°
C05	C20	C02	C19	179.8°	179.0°
C05	C20	C19	C18	0.2°	0.6°
C05	C20	C02	O01	179.8°	180.0°
C05	C20	C19	H8	179.8°	179.4°
C17	C18	C19	C20	0.2°	0.1°
C17	C18	C19	H7	180.0°	179.9°
C17	C18	C19	H8	179.8°	180.0°
N03	C02	C20	O01	179.9°	180.0°
N03	C02	C20	C19	179.9°	179.0°
C02	C20	C19	C18	179.9°	179.5°
C02	C20	C19	H8	0.1°	0.6°
C20	C02	N03	H9	179.6°	180.0°
C20	C19	C18	H8	180.0°	179.9°
C19	C20	C02	O01	0.0°	1.0°
C20	C19	C18	H7	179.8°	180.0°
C19	C18	C17	H2	179.6°	180.0°
O01	C02	N03	H9	0.4°	0.0°
H1	C13	C14	H6	0.5°	0.3°
H2	C17	C18	H7	0.5°	0.0°
H3	C08	N07	H10	169.4°	120.0°
H4	C08	N07	H10	50.0°	119.9°
H7	C18	C19	H8	0.2°	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:	9NHR