A1JEU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	O2	sing	1.45Å	1.44Å
O3	C10	doub	1.22Å	1.21Å
C10	O2	sing	1.35Å	1.33Å
C10	C9	sing	1.47Å	1.47Å
C9	C12	doub	1.36Å	1.35Å	Aromatic
C9	N2	sing	1.36Å	1.38Å	Aromatic
C12	O4	sing	1.34Å	1.37Å	Aromatic
N2	C8	doub	1.30Å	1.32Å	Aromatic
C7	O1	sing	1.43Å	1.41Å
C7	C6	sing	1.53Å	1.52Å
O4	C8	sing	1.34Å	1.36Å	Aromatic
C8	C6	sing	1.51Å	1.50Å
C6	N1	sing	1.47Å	1.47Å
N1	C5	sing	1.35Å	1.35Å
C3	C2	sing	1.53Å	1.51Å
C1	C2	sing	1.53Å	1.52Å
C2	C5	sing	1.51Å	1.53Å
C2	C4	sing	1.53Å	1.53Å
C5	O5	doub	1.21Å	1.22Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C11	H4	sing	1.09Å	1.10Å
C11	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.08Å	1.08Å
C3	H8	sing	1.09Å	1.10Å
C3	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.09Å	1.10Å
C4	H11	sing	1.09Å	1.10Å
C4	H12	sing	1.09Å	1.10Å
C4	H13	sing	1.09Å	1.10Å
C6	H14	sing	1.09Å	1.10Å
C7	H15	sing	1.09Å	1.10Å
C7	H16	sing	1.09Å	1.10Å
N1	H17	sing	0.97Å	1.00Å
O1	H18	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	O2	C10	114.8°	117.0°
O2	C11	H4	109.5°	109.4°
O2	C11	H5	109.5°	109.4°
O2	C11	H6	109.5°	109.4°
O3	C10	O2	125.1°	120.0°
O3	C10	C9	123.5°	120.0°
O2	C10	C9	111.4°	120.1°
C10	C9	C12	125.3°	126.5°
C10	C9	N2	122.7°	126.4°
C12	C9	N2	111.9°	107.1°
C9	C12	O4	104.7°	107.0°
C9	C12	H7	127.6°	126.5°
C9	N2	C8	104.4°	108.4°
C12	O4	C8	107.9°	108.2°
O4	C12	H7	127.7°	126.5°
N2	C8	O4	111.1°	109.3°
N2	C8	C6	133.8°	125.3°
O1	C7	C6	108.3°	109.5°
O1	C7	H15	109.8°	109.5°
O1	C7	H16	109.8°	109.4°
C7	O1	H18	109.5°	114.1°
C7	C6	C8	110.7°	109.5°
C7	C6	N1	109.4°	109.4°
C7	C6	H14	107.6°	109.5°
C6	C7	H15	109.7°	109.5°
C6	C7	H16	109.8°	109.4°
O4	C8	C6	115.1°	125.4°
C8	C6	N1	112.9°	109.5°
C8	C6	H14	107.8°	109.5°
C6	N1	C5	119.8°	120.0°
N1	C6	H14	108.2°	109.5°
C6	N1	H17	120.1°	120.0°
N1	C5	C2	118.3°	120.0°
N1	C5	O5	121.8°	120.0°
C5	N1	H17	120.1°	120.0°
C3	C2	C1	109.0°	109.4°
C3	C2	C5	105.9°	109.4°
C3	C2	C4	108.9°	109.5°
C2	C3	H8	109.5°	109.4°
C2	C3	H9	109.4°	109.5°
C2	C3	H10	109.5°	109.5°
C1	C2	C5	113.1°	109.5°
C1	C2	C4	108.8°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.4°	109.5°
C2	C1	H3	109.5°	109.5°
C5	C2	C4	111.0°	109.5°
C2	C5	O5	119.9°	120.0°
C2	C4	H11	109.5°	109.5°
C2	C4	H12	109.5°	109.5°
C2	C4	H13	109.5°	109.5°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.4°	109.4°
H2	C1	H3	109.5°	109.5°
H4	C11	H5	109.5°	109.5°
H4	C11	H6	109.5°	109.5°
H5	C11	H6	109.4°	109.5°
H8	C3	H9	109.5°	109.4°
H8	C3	H10	109.5°	109.5°
H9	C3	H10	109.5°	109.5°
H11	C4	H12	109.5°	109.5°
H11	C4	H13	109.5°	109.5°
H12	C4	H13	109.4°	109.4°
H15	C7	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	O2	C10	O3	1.6°	0.0°
C11	O2	C10	C9	178.0°	180.0°
O2	C11	H4	H5	120.0°	119.9°
O2	C11	H4	H6	120.0°	120.0°
O2	C11	H5	H6	120.0°	120.0°
O3	C10	O2	C9	179.6°	179.9°
O3	C10	C9	C12	0.4°	0.0°
O3	C10	C9	N2	178.7°	180.0°
O2	C10	C9	C12	180.0°	180.0°
O2	C10	C9	N2	0.9°	0.0°
C10	O2	C11	H4	180.0°	60.0°
C10	O2	C11	H5	60.0°	60.0°
C10	O2	C11	H6	60.0°	179.9°
C10	C9	C12	N2	179.2°	180.0°
C10	C9	C12	O4	179.8°	180.0°
C10	C9	N2	C8	179.9°	180.0°
C10	C9	C12	H7	0.2°	0.2°
C9	C12	O4	H7	180.0°	179.8°
C12	C9	N2	C8	0.6°	0.0°
C9	C12	O4	C8	0.9°	0.0°
N2	C9	C12	O4	1.0°	0.0°
C9	N2	C8	O4	0.0°	0.0°
C9	N2	C8	C6	178.0°	180.0°
N2	C9	C12	H7	179.0°	179.8°
C12	O4	C8	N2	0.6°	0.0°
C12	O4	C8	C6	179.0°	180.0°
N2	C8	C6	C7	130.2°	105.0°
N2	C8	O4	C6	178.5°	180.0°
N2	C8	C6	N1	7.1°	135.0°
N2	C8	C6	H14	112.4°	15.0°
O1	C7	C6	H15	119.8°	120.1°
O1	C7	C6	H16	119.8°	120.0°
O1	C7	C6	C8	174.4°	54.9°
O1	C7	C6	N1	49.3°	65.0°
O1	C7	C6	H14	68.1°	175.0°
O1	C7	H15	H16	120.6°	120.0°
C7	C6	C8	O4	51.8°	75.0°
C7	C6	C8	N1	123.1°	120.0°
C7	C6	C8	H14	117.4°	120.0°
C7	C6	N1	H14	117.0°	120.0°
C7	C6	N1	C5	97.8°	85.0°
C6	C7	H15	H16	120.5°	120.0°
C7	C6	N1	H17	82.3°	95.0°
C6	C7	O1	H18	180.0°	180.0°
O4	C8	C6	N1	174.9°	45.0°
C8	O4	C12	H7	179.1°	179.8°
O4	C8	C6	H14	65.7°	165.0°
C8	C6	N1	H14	119.2°	120.0°
C8	C6	N1	C5	138.4°	155.0°
C8	C6	C7	H15	54.6°	175.0°
C8	C6	C7	H16	65.8°	65.0°
C8	C6	N1	H17	41.5°	25.0°
C6	N1	C5	H17	180.0°	180.0°
C6	N1	C5	C2	169.2°	180.0°
C6	N1	C5	O5	12.0°	0.0°
N1	C6	C7	H15	70.5°	55.0°
N1	C6	C7	H16	169.2°	175.0°
N1	C5	C2	C3	80.2°	60.0°
N1	C5	C2	C1	39.1°	180.0°
N1	C5	C2	O5	178.8°	180.0°
N1	C5	C2	C4	161.8°	60.0°
C5	N1	C6	H14	19.2°	35.0°
C3	C2	C1	C5	117.5°	120.0°
C3	C2	C1	C4	118.6°	120.0°
C3	C2	C5	C4	118.1°	120.0°
C3	C2	C5	O5	101.0°	120.0°
C3	C2	C1	H1	180.0°	179.9°
C3	C2	C1	H2	60.0°	60.1°
C3	C2	C1	H3	60.0°	60.0°
C2	C3	H8	H9	120.0°	119.9°
C2	C3	H8	H10	120.0°	120.0°
C2	C3	H9	H10	120.0°	120.0°
C3	C2	C4	H11	180.0°	180.0°
C3	C2	C4	H12	60.0°	60.0°
C3	C2	C4	H13	60.0°	60.0°
C1	C2	C5	C4	122.6°	120.0°
C1	C2	C5	O5	139.7°	0.0°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.1°
C1	C2	C3	H8	180.0°	60.0°
C1	C2	C3	H9	60.0°	179.9°
C1	C2	C3	H10	60.0°	60.0°
C1	C2	C4	H11	61.3°	60.0°
C1	C2	C4	H12	178.7°	180.0°
C1	C2	C4	H13	58.7°	60.0°
C5	C2	C1	H1	62.5°	60.0°
C5	C2	C1	H2	177.5°	180.0°
C5	C2	C1	H3	57.5°	59.9°
C5	C2	C3	H8	58.0°	180.0°
C5	C2	C3	H9	62.0°	60.1°
C5	C2	C3	H10	178.0°	60.0°
C5	C2	C4	H11	63.8°	60.0°
C5	C2	C4	H12	56.2°	60.0°
C5	C2	C4	H13	176.2°	180.0°
C2	C5	N1	H17	10.8°	0.0°
C4	C2	C5	O5	17.1°	120.0°
C4	C2	C1	H1	61.4°	60.0°
C4	C2	C1	H2	58.6°	60.0°
C4	C2	C1	H3	178.7°	180.0°
C4	C2	C3	H8	61.4°	60.0°
C4	C2	C3	H9	178.6°	59.9°
C4	C2	C3	H10	58.5°	180.0°
C2	C4	H11	H12	120.0°	120.0°
C2	C4	H11	H13	120.0°	120.0°
C2	C4	H12	H13	120.0°	120.0°
O5	C5	N1	H17	168.0°	180.0°
H1	C1	H2	H3	120.0°	119.9°
H4	C11	H5	H6	120.0°	120.1°
H8	C3	H9	H10	120.0°	120.1°
H11	C4	H12	H13	120.0°	120.0°
H14	C6	C7	H15	172.1°	65.0°
H14	C6	C7	H16	51.8°	55.0°
H14	C6	N1	H17	160.8°	145.1°
H15	C7	O1	H18	60.2°	60.0°
H16	C7	O1	H18	60.2°	60.0°

Release date:	2025-12-31
Definition date:	2025-06-03
Last modified:	2025-12-26
Release status:	REL
Processing site:	PDBE
Derived from:	9REC