A1JEC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C03	C02	sing	1.53Å	1.58Å
C04	C03	sing	1.53Å	1.55Å
N05	C04	sing	1.47Å	1.48Å
C06	N05	sing	1.35Å	1.48Å
O07	C06	doub	1.22Å	1.20Å
N08	C06	sing	1.35Å	1.50Å
C09	N08	sing	1.40Å	1.46Å
C10	C09	doub	1.39Å	1.39Å	Aromatic
C11	C10	sing	1.38Å	1.40Å	Aromatic
C12	C11	doub	1.39Å	1.39Å	Aromatic
O13	C12	sing	1.36Å	1.45Å
C14	C12	sing	1.40Å	1.39Å	Aromatic
O16	C15	doub	1.21Å	1.26Å
O17	C15	sing	1.35Å	1.25Å
C15	C14	sing	1.47Å	1.54Å
C18	C14	doub	1.40Å	1.40Å	Aromatic
C09	C18	sing	1.38Å	1.39Å	Aromatic
C02	H022	sing	1.09Å	1.10Å
C02	H021	sing	1.09Å	1.10Å
C03	H031	sing	1.09Å	1.10Å
C03	H032	sing	1.09Å	1.10Å
C04	H041	sing	1.09Å	1.10Å
C04	H042	sing	1.09Å	1.10Å
C10	H101	sing	1.08Å	1.08Å
C11	H111	sing	1.08Å	1.08Å
C18	H181	sing	1.08Å	1.08Å
N05	H051	sing	0.97Å	1.00Å
N08	H081	sing	0.97Å	1.00Å
O13	H131	sing	0.97Å	0.95Å
O17	H1	sing	0.97Å	0.95Å
C02	C1	sing	1.53Å	24.26Å
C1	H2	sing	1.09Å	0.00Å
C1	H3	sing	1.09Å	0.00Å
C1	H4	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C02	C03	C04	113.4°	109.5°
C03	C02	H022	114.2°	109.5°
C03	C02	H021	114.2°	109.5°
C02	C03	H031	108.5°	109.5°
C02	C03	H032	108.5°	109.5°
C03	C02	C1	89.5°	109.4°
C03	C04	N05	107.5°	109.5°
C04	C03	H031	108.5°	109.5°
C04	C03	H032	108.5°	109.4°
C03	C04	H041	110.0°	109.5°
C03	C04	H042	109.9°	109.4°
C04	N05	C06	119.0°	120.0°
N05	C04	H041	110.0°	109.5°
N05	C04	H042	110.0°	109.5°
C04	N05	H051	120.5°	120.0°
N05	C06	O07	119.4°	120.0°
N05	C06	N08	118.1°	120.0°
C06	N05	H051	120.5°	120.0°
O07	C06	N08	122.5°	120.0°
C06	N08	C09	125.1°	120.1°
C06	N08	H081	117.5°	120.0°
N08	C09	C10	118.6°	119.9°
N08	C09	C18	120.9°	119.9°
C09	N08	H081	117.5°	119.9°
C09	C10	C11	120.4°	120.3°
C10	C09	C18	120.4°	120.2°
C09	C10	H101	119.8°	119.8°
C10	C11	C12	118.6°	120.2°
C11	C10	H101	119.8°	119.8°
C10	C11	H111	120.7°	119.9°
C11	C12	O13	118.4°	120.1°
C11	C12	C14	121.8°	119.9°
C12	C11	H111	120.7°	119.9°
O13	C12	C14	119.8°	120.1°
C12	O13	H131	109.5°	114.0°
C12	C14	C15	119.9°	120.2°
C12	C14	C18	119.0°	119.6°
O16	C15	O17	118.2°	120.0°
O16	C15	C14	120.0°	120.1°
O17	C15	C14	121.8°	119.9°
C15	O17	H1	109.5°	117.0°
C15	C14	C18	121.1°	120.2°
C14	C18	C09	119.8°	119.8°
C14	C18	H181	120.1°	120.1°
C09	C18	H181	120.1°	120.1°
H022	C02	H021	109.5°	109.5°
H022	C02	C1	114.2°	109.5°
H021	C02	C1	114.2°	109.4°
H031	C03	H032	109.5°	109.5°
H041	C04	H042	109.5°	109.5°
C02	C1	H2	90.0°	109.5°
C02	C1	H3	90.0°	109.5°
C02	C1	H4	90.0°	109.5°
H2	C1	H3	90.0°	109.5°
H2	C1	H4	90.0°	109.4°
H3	C1	H4	90.0°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C02	C03	C04	H031	120.6°	120.0°
C02	C03	C04	H032	120.6°	120.0°
C02	C03	C04	N05	97.9°	180.0°
C03	C02	H022	H021	129.5°	120.1°
C03	C02	H022	C1	101.0°	119.9°
C03	C02	H021	C1	101.0°	119.9°
C02	C03	H031	H032	118.2°	120.0°
C02	C03	C04	H041	142.4°	60.0°
C02	C03	C04	H042	21.7°	60.0°
C03	C02	C1	H2	90.0°	60.1°
C03	C02	C1	H3	90.0°	60.0°
C03	C02	C1	H4	90.0°	180.0°
C03	C04	N05	H041	119.7°	120.0°
C03	C04	N05	H042	119.7°	120.0°
C03	C04	N05	C06	73.8°	180.0°
C04	C03	C02	H022	175.5°	60.1°
C04	C03	C02	H021	48.4°	60.0°
C04	C03	H031	H032	118.2°	119.9°
C03	C04	H041	H042	120.9°	119.9°
C03	C04	N05	H051	106.1°	0.0°
C04	C03	C02	C1	68.0°	180.0°
C04	N05	C06	H051	180.0°	180.0°
C04	N05	C06	O07	179.4°	0.0°
C04	N05	C06	N08	1.8°	180.0°
N05	C04	C03	H031	22.7°	60.0°
N05	C04	C03	H032	141.5°	60.0°
N05	C04	H041	H042	120.9°	120.0°
N05	C06	O07	N08	178.8°	180.0°
N05	C06	N08	C09	177.1°	175.4°
C06	N05	C04	H041	45.9°	60.0°
C06	N05	C04	H042	166.5°	60.0°
N05	C06	N08	H081	2.9°	4.6°
O07	C06	N08	C09	4.1°	4.6°
O07	C06	N05	H051	0.6°	180.0°
O07	C06	N08	H081	175.9°	175.4°
C06	N08	C09	H081	180.0°	180.0°
C06	N08	C09	C10	166.6°	35.3°
C06	N08	C09	C18	17.6°	144.9°
N08	C06	N05	H051	178.2°	0.0°
N08	C09	C10	C18	175.9°	179.8°
N08	C09	C10	C11	177.6°	180.0°
N08	C09	C18	C14	177.4°	179.7°
N08	C09	C10	H101	2.4°	0.0°
N08	C09	C18	H181	2.6°	0.1°
C09	C10	C11	H101	180.0°	180.0°
C09	C10	C11	C12	1.0°	0.0°
C10	C09	C18	C14	1.6°	0.5°
C09	C10	C11	H111	179.0°	180.0°
C10	C09	C18	H181	178.4°	179.7°
C10	C09	N08	H081	13.5°	144.7°
C10	C11	C12	H111	180.0°	180.0°
C10	C11	C12	O13	179.2°	179.9°
C10	C11	C12	C14	0.1°	0.1°
C11	C10	C09	C18	1.8°	0.2°
C11	C12	O13	C14	179.3°	180.0°
C11	C12	C14	C15	179.9°	180.0°
C11	C12	C14	C18	0.1°	0.2°
C12	C11	C10	H101	179.0°	180.0°
C11	C12	O13	H131	172.5°	90.0°
O13	C12	C14	C15	0.9°	0.0°
O13	C12	C14	C18	179.3°	179.8°
O13	C12	C11	H111	0.9°	0.0°
C12	C14	C15	O16	18.2°	0.1°
C12	C14	C15	O17	160.9°	180.0°
C12	C14	C15	C18	179.8°	179.8°
C12	C14	C18	C09	0.7°	0.5°
C14	C12	C11	H111	179.9°	180.0°
C12	C14	C18	H181	179.3°	179.7°
C14	C12	O13	H131	6.7°	90.0°
O16	C15	O17	C14	179.1°	179.9°
O16	C15	C14	C18	162.0°	179.7°
O16	C15	O17	H1	0.0°	0.0°
O17	C15	C14	C18	18.9°	0.2°
C15	C14	C18	C09	179.1°	179.7°
C15	C14	C18	H181	0.9°	0.0°
C14	C15	O17	H1	179.0°	180.0°
C14	C18	C09	H181	180.0°	179.8°
C18	C09	C10	H101	178.2°	179.8°
C18	C09	N08	H081	162.4°	35.1°
H022	C02	H021	C1	129.5°	120.0°
H022	C02	C03	H031	54.9°	60.0°
H022	C02	C03	H032	63.9°	180.0°
H022	C02	C1	H2	90.0°	180.0°
H022	C02	C1	H3	90.0°	60.0°
H022	C02	C1	H4	90.0°	60.0°
H021	C02	C03	H031	72.2°	180.0°
H021	C02	C03	H032	169.0°	59.9°
H021	C02	C1	H2	90.0°	59.9°
H021	C02	C1	H3	90.0°	180.0°
H021	C02	C1	H4	90.0°	60.0°
H031	C03	C04	H041	97.1°	180.0°
H031	C03	C04	H042	142.3°	60.0°
H031	C03	C02	C1	171.4°	60.0°
H032	C03	C04	H041	21.8°	60.0°
H032	C03	C04	H042	98.9°	180.0°
H032	C03	C02	C1	52.6°	60.0°
H041	C04	N05	H051	134.2°	120.0°
H042	C04	N05	H051	13.5°	120.0°
H101	C10	C11	H111	1.0°	0.0°
C02	C1	H2	H3	90.0°	120.1°
C02	C1	H2	H4	90.0°	120.0°
C02	C1	H3	H4	90.0°	120.0°
H2	C1	H3	H4	90.0°	119.9°

Release date:	2026-06-17
Definition date:	2025-06-03
Last modified:	2026-06-12
Release status:	REL
Processing site:	PDBE
Derived from:	9RDQ