JIB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL01	C02	sing	1.74Å	1.78Å
C02	N22	doub	1.32Å	1.45Å	Aromatic
C02	N03	sing	1.32Å	1.43Å	Aromatic
N03	C04	doub	1.33Å	1.42Å	Aromatic
C04	N05	sing	1.38Å	1.44Å
C04	C07	sing	1.40Å	1.52Å	Aromatic
N05	C06	sing	1.47Å	1.45Å
C07	N21	sing	1.36Å	1.33Å	Aromatic
C07	C08	doub	1.40Å	1.35Å	Aromatic
C08	N09	sing	1.37Å	1.32Å	Aromatic
C08	N22	sing	1.33Å	1.48Å	Aromatic
N09	C10	sing	1.47Å	1.45Å
N09	C20	sing	1.36Å	1.34Å	Aromatic
C10	C11	sing	1.51Å	1.52Å
C11	C19	doub	1.38Å	1.52Å	Aromatic
C11	C12	sing	1.38Å	1.52Å	Aromatic
C12	C13	doub	1.38Å	1.52Å	Aromatic
C13	C14	sing	1.40Å	1.52Å	Aromatic
C14	C15	sing	1.48Å	1.52Å
C14	C18	doub	1.40Å	1.52Å	Aromatic
C15	O16	doub	1.21Å	1.26Å
C15	O17	sing	1.35Å	1.26Å
C18	C19	sing	1.38Å	1.52Å	Aromatic
C20	N21	doub	1.30Å	1.35Å	Aromatic
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C13	H131	sing	1.08Å	1.08Å
C20	H201	sing	1.08Å	1.08Å
C06	H062	sing	1.09Å	1.10Å
C06	H063	sing	1.09Å	1.10Å
C06	H061	sing	1.09Å	1.10Å
C12	H121	sing	1.08Å	1.08Å
C18	H181	sing	1.08Å	1.08Å
C19	H191	sing	1.08Å	1.08Å
N05	H051	sing	0.97Å	1.00Å
O17	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL01	C02	N22	118.2°	118.8°
CL01	C02	N03	122.0°	118.8°
N22	C02	N03	119.8°	122.4°
C02	N22	C08	119.5°	120.6°
C02	N03	C04	120.4°	121.1°
N03	C04	N05	120.2°	120.7°
N03	C04	C07	119.6°	118.5°
N05	C04	C07	120.2°	120.8°
C04	N05	C06	119.9°	120.0°
C04	N05	H051	106.8°	120.0°
C04	C07	N21	133.1°	134.7°
C04	C07	C08	119.5°	118.2°
N05	C06	H062	109.5°	109.4°
N05	C06	H063	109.4°	109.5°
N05	C06	H061	109.5°	109.4°
C06	N05	H051	106.8°	120.0°
N21	C07	C08	107.4°	107.1°
C07	N21	C20	108.0°	109.5°
C07	C08	N09	108.8°	106.0°
C07	C08	N22	121.2°	119.1°
N09	C08	N22	130.0°	134.9°
C08	N09	C10	124.1°	126.3°
C08	N09	C20	107.9°	107.4°
C10	N09	C20	128.0°	126.3°
N09	C10	C11	109.6°	109.4°
N09	C10	H101	109.4°	109.5°
N09	C10	H102	109.4°	109.4°
N09	C20	N21	107.8°	110.0°
N09	C20	H201	126.1°	125.0°
C10	C11	C19	119.9°	119.9°
C10	C11	C12	119.3°	119.8°
C11	C10	H101	109.4°	109.5°
C11	C10	H102	109.5°	109.5°
C19	C11	C12	120.8°	120.3°
C11	C19	C18	119.8°	120.2°
C11	C19	H191	120.1°	119.9°
C11	C12	C13	119.4°	120.2°
C11	C12	H121	120.3°	119.9°
C12	C13	C14	119.8°	119.8°
C12	C13	H131	120.1°	120.1°
C13	C12	H121	120.3°	119.9°
C13	C14	C15	119.2°	120.2°
C13	C14	C18	120.9°	119.7°
C14	C13	H131	120.1°	120.0°
C15	C14	C18	119.9°	120.1°
C14	C15	O16	119.3°	120.0°
C14	C15	O17	120.0°	120.0°
C14	C18	C19	119.3°	119.8°
C14	C18	H181	120.3°	120.1°
O16	C15	O17	120.7°	120.0°
C15	O17	H1	109.5°	116.9°
C19	C18	H181	120.3°	120.1°
C18	C19	H191	120.1°	119.9°
N21	C20	H201	126.1°	125.0°
H101	C10	H102	109.5°	109.5°
H062	C06	H063	109.5°	109.5°
H062	C06	H061	109.5°	109.5°
H063	C06	H061	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL01	C02	N22	N03	180.0°	180.0°
CL01	C02	N03	C04	180.0°	179.9°
CL01	C02	N22	C08	180.0°	180.0°
N22	C02	N03	C04	0.0°	0.1°
C02	N22	C08	C07	0.2°	0.0°
C02	N22	C08	N09	179.7°	179.8°
C02	N03	C04	N05	179.9°	179.6°
C02	N03	C04	C07	0.1°	0.1°
N03	C02	N22	C08	0.1°	0.0°
N03	C04	N05	C07	179.8°	179.5°
N03	C04	N05	C06	2.2°	0.5°
N03	C04	C07	N21	179.9°	179.4°
N03	C04	C07	C08	0.2°	0.0°
N03	C04	N05	H051	119.2°	179.4°
C04	N05	C06	H051	121.5°	179.9°
N05	C04	C07	N21	0.3°	0.1°
N05	C04	C07	C08	179.9°	179.5°
C04	N05	C06	H062	180.0°	60.1°
C04	N05	C06	H063	60.0°	59.9°
C04	N05	C06	H061	60.0°	180.0°
C07	C04	N05	C06	177.6°	180.0°
C04	C07	N21	C08	179.7°	179.5°
C04	C07	C08	N09	179.7°	179.9°
C04	C07	C08	N22	0.3°	0.0°
C04	C07	N21	C20	179.8°	180.0°
C07	C04	N05	H051	60.9°	0.0°
N05	C06	H062	H063	120.0°	120.0°
N05	C06	H062	H061	120.0°	119.9°
N05	C06	H063	H061	120.0°	120.0°
N21	C07	C08	N09	0.1°	0.5°
N21	C07	C08	N22	180.0°	179.6°
C07	N21	C20	N09	0.2°	0.3°
C07	N21	C20	H201	179.8°	179.9°
C07	C08	N09	N22	179.9°	179.8°
C07	C08	N09	C10	179.4°	179.7°
C07	C08	N09	C20	0.2°	0.4°
C08	C07	N21	C20	0.1°	0.5°
C08	N09	C10	C20	179.1°	179.9°
C08	N09	C10	C11	101.0°	85.1°
C08	N09	C20	N21	0.3°	0.1°
C08	N09	C10	H101	19.0°	34.9°
C08	N09	C10	H102	138.9°	154.9°
C08	N09	C20	H201	179.7°	179.8°
N22	C08	N09	C10	0.6°	0.1°
N22	C08	N09	C20	179.8°	179.8°
N09	C10	C11	H101	120.0°	120.0°
N09	C10	C11	H102	120.0°	119.9°
N09	C10	C11	C19	62.2°	90.0°
N09	C10	C11	C12	118.3°	89.2°
C10	N09	C20	N21	179.5°	180.0°
N09	C10	H101	H102	119.9°	120.0°
C10	N09	C20	H201	0.5°	0.1°
C20	N09	C10	C11	79.9°	95.0°
N09	C20	N21	H201	180.0°	179.8°
C20	N09	C10	H101	160.1°	145.0°
C20	N09	C10	H102	40.1°	24.9°
C10	C11	C19	C12	179.5°	179.2°
C10	C11	C12	C13	179.5°	179.7°
C10	C11	C19	C18	179.6°	180.0°
C11	C10	H101	H102	120.0°	120.0°
C10	C11	C12	H121	0.5°	0.3°
C10	C11	C19	H191	0.4°	0.8°
C19	C11	C12	C13	0.0°	0.6°
C11	C19	C18	C14	0.1°	0.6°
C11	C19	C18	H191	180.0°	179.1°
C19	C11	C10	H101	57.8°	150.0°
C19	C11	C10	H102	177.8°	30.0°
C19	C11	C12	H121	180.0°	179.4°
C11	C19	C18	H181	179.9°	179.4°
C11	C12	C13	H121	180.0°	180.0°
C11	C12	C13	C14	0.1°	0.0°
C12	C11	C19	C18	0.1°	0.9°
C12	C11	C10	H101	121.7°	30.8°
C12	C11	C10	H102	1.8°	150.9°
C11	C12	C13	H131	179.9°	179.8°
C12	C11	C19	H191	179.9°	180.0°
C12	C13	C14	H131	180.0°	179.7°
C12	C13	C14	C15	179.9°	179.7°
C12	C13	C14	C18	0.0°	0.3°
C13	C14	C15	C18	179.9°	180.0°
C13	C14	C15	O16	11.7°	0.0°
C13	C14	C15	O17	167.9°	180.0°
C13	C14	C18	C19	0.0°	0.0°
C14	C13	C12	H121	179.9°	180.0°
C13	C14	C18	H181	180.0°	180.0°
C14	C15	O16	O17	179.5°	180.0°
C15	C14	C18	C19	179.8°	179.9°
C15	C14	C13	H131	0.1°	0.0°
C15	C14	C18	H181	0.2°	0.1°
C14	C15	O17	H1	179.5°	180.0°
C18	C14	C15	O16	168.5°	180.0°
C18	C14	C15	O17	12.0°	0.0°
C14	C18	C19	H181	180.0°	180.0°
C18	C14	C13	H131	180.0°	180.0°
C14	C18	C19	H191	179.9°	179.8°
O16	C15	O17	H1	0.0°	0.0°
H131	C13	C12	H121	0.1°	0.3°
H062	C06	H063	H061	120.0°	120.0°
H062	C06	N05	H051	58.5°	120.0°
H063	C06	N05	H051	178.5°	120.0°
H061	C06	N05	H051	61.5°	0.0°
H181	C18	C19	H191	0.1°	0.2°

Release date:	2023-12-06
Definition date:	2023-08-07
Last modified:	2023-12-01
Release status:	REL
Processing site:	PDBE
Derived from:	8Q4Q