A1EK8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	O2	sing	1.43Å	1.42Å
O2	C12	sing	1.36Å	1.36Å
C1	C2	sing	1.53Å	1.51Å
C12	C11	doub	1.39Å	1.39Å	Aromatic
C12	C5	sing	1.39Å	1.40Å	Aromatic
C11	C9	sing	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.51Å	1.51Å
C4	C3	sing	1.53Å	1.53Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.53Å	1.53Å
N1	C3	sing	1.47Å	1.47Å
C9	C10	sing	1.51Å	1.50Å
C9	C7	doub	1.39Å	1.40Å	Aromatic
C6	C7	sing	1.39Å	1.39Å	Aromatic
C7	O1	sing	1.36Å	1.36Å
O1	C8	sing	1.43Å	1.42Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.08Å	1.08Å
C13	H14	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
C13	H16	sing	1.09Å	1.10Å
C8	H17	sing	1.09Å	1.10Å
C8	H18	sing	1.09Å	1.10Å
C8	H19	sing	1.09Å	1.10Å
N1	H20	sing	1.01Å	1.00Å
N1	H21	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	O2	C12	118.0°	117.0°
O2	C13	H14	109.5°	109.4°
O2	C13	H15	109.5°	109.5°
O2	C13	H16	109.5°	109.5°
O2	C12	C11	123.8°	120.0°
O2	C12	C5	115.3°	120.0°
C1	C2	C3	114.0°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.4°
C2	C1	H3	109.5°	109.5°
C1	C2	H4	108.3°	109.5°
C1	C2	H5	108.3°	109.4°
C11	C12	C5	120.9°	120.0°
C12	C11	C9	120.9°	120.0°
C12	C11	H13	119.5°	120.0°
C12	C5	C4	120.7°	120.0°
C12	C5	C6	118.1°	120.0°
C11	C9	C10	121.3°	120.0°
C11	C9	C7	118.2°	120.0°
C9	C11	H13	119.5°	120.0°
C5	C4	C3	113.8°	109.4°
C4	C5	C6	121.1°	120.0°
C5	C4	H7	108.4°	109.5°
C5	C4	H8	108.4°	109.5°
C4	C3	C2	111.7°	109.5°
C4	C3	N1	111.6°	109.5°
C4	C3	H6	107.5°	109.5°
C3	C4	H7	108.4°	109.5°
C3	C4	H8	108.4°	109.4°
C5	C6	C7	120.9°	120.0°
C5	C6	H9	119.6°	120.0°
C2	C3	N1	109.9°	109.4°
C3	C2	H4	108.3°	109.5°
C3	C2	H5	108.3°	109.5°
C2	C3	H6	107.6°	109.5°
N1	C3	H6	108.3°	109.5°
C3	N1	H20	109.5°	111.0°
C3	N1	H21	109.5°	111.0°
C10	C9	C7	120.5°	120.0°
C9	C10	H10	109.5°	109.5°
C9	C10	H11	109.5°	109.5°
C9	C10	H12	109.5°	109.5°
C9	C7	C6	120.9°	120.0°
C9	C7	O1	115.1°	120.0°
C6	C7	O1	124.0°	120.0°
C7	C6	H9	119.5°	119.9°
C7	O1	C8	118.0°	117.0°
O1	C8	H17	109.5°	109.4°
O1	C8	H18	109.5°	109.5°
O1	C8	H19	109.5°	109.4°
H1	C1	H2	109.5°	109.4°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H4	C2	H5	109.5°	109.5°
H7	C4	H8	109.5°	109.5°
H10	C10	H11	109.5°	109.5°
H10	C10	H12	109.4°	109.5°
H11	C10	H12	109.5°	109.5°
H14	C13	H15	109.5°	109.5°
H14	C13	H16	109.5°	109.4°
H15	C13	H16	109.5°	109.5°
H17	C8	H18	109.5°	109.5°
H17	C8	H19	109.5°	109.5°
H18	C8	H19	109.5°	109.5°
H20	N1	H21	109.4°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	O2	C12	C11	4.3°	0.1°
C13	O2	C12	C5	175.2°	180.0°
O2	C13	H14	H15	120.0°	120.0°
O2	C13	H14	H16	120.0°	119.9°
O2	C13	H15	H16	120.0°	120.0°
O2	C12	C11	C5	179.5°	179.9°
O2	C12	C11	C9	179.8°	180.0°
O2	C12	C5	C4	0.0°	0.0°
O2	C12	C5	C6	179.6°	179.8°
O2	C12	C11	H13	0.2°	0.1°
C12	O2	C13	H14	180.0°	60.1°
C12	O2	C13	H15	60.0°	59.9°
C12	O2	C13	H16	60.0°	180.0°
C1	C2	C3	C4	61.6°	175.0°
C1	C2	C3	H4	120.7°	120.0°
C1	C2	C3	H5	120.7°	120.0°
C1	C2	C3	N1	62.8°	65.0°
C2	C1	H1	H2	120.0°	119.9°
C2	C1	H1	H3	120.0°	120.1°
C2	C1	H2	H3	120.0°	120.1°
C1	C2	H4	H5	117.9°	119.9°
C1	C2	C3	H6	179.4°	55.0°
C12	C11	C9	H13	180.0°	179.9°
C11	C12	C5	C4	179.6°	179.9°
C11	C12	C5	C6	0.1°	0.3°
C12	C11	C9	C10	179.8°	180.0°
C12	C11	C9	C7	0.3°	0.2°
C5	C12	C11	C9	0.4°	0.1°
C12	C5	C4	C6	179.6°	179.8°
C12	C5	C4	C3	150.7°	84.8°
C12	C5	C6	C7	0.2°	0.2°
C12	C5	C4	H7	88.6°	35.2°
C12	C5	C4	H8	30.1°	155.3°
C12	C5	C6	H9	179.8°	179.8°
C5	C12	C11	H13	179.7°	180.0°
C11	C9	C10	C7	179.9°	179.8°
C11	C9	C7	C6	0.0°	0.2°
C11	C9	C7	O1	179.8°	179.8°
C11	C9	C10	H10	89.9°	90.0°
C11	C9	C10	H11	150.0°	150.0°
C11	C9	C10	H12	30.0°	30.0°
C5	C4	C3	H7	120.6°	120.0°
C5	C4	C3	H8	120.7°	119.9°
C5	C4	C3	C2	175.2°	175.0°
C5	C4	C3	N1	61.4°	65.0°
C4	C5	C6	C7	179.9°	180.0°
C5	C4	C3	H6	57.3°	55.0°
C5	C4	H7	H8	118.0°	120.0°
C4	C5	C6	H9	0.1°	0.0°
C3	C4	C5	C6	29.6°	95.0°
C4	C3	C2	N1	124.4°	120.0°
C4	C3	C2	H6	117.8°	120.0°
C4	C3	N1	H6	118.2°	120.0°
C4	C3	C2	H4	59.1°	65.0°
C4	C3	C2	H5	177.7°	55.0°
C3	C4	H7	H8	118.0°	120.0°
C4	C3	N1	H20	180.0°	60.0°
C4	C3	N1	H21	60.0°	63.9°
C5	C6	C7	C9	0.3°	0.0°
C5	C6	C7	H9	180.0°	180.0°
C5	C6	C7	O1	179.9°	180.0°
C6	C5	C4	H7	91.0°	145.0°
C6	C5	C4	H8	150.3°	24.9°
C2	C3	N1	H6	117.3°	120.0°
C3	C2	C1	H1	180.0°	180.0°
C3	C2	C1	H2	60.0°	60.1°
C3	C2	C1	H3	60.0°	60.0°
C3	C2	H4	H5	117.9°	120.0°
C2	C3	C4	H7	54.5°	65.0°
C2	C3	C4	H8	64.2°	55.1°
C2	C3	N1	H20	55.5°	60.0°
C2	C3	N1	H21	64.5°	176.1°
N1	C3	C2	H4	176.5°	55.0°
N1	C3	C2	H5	57.9°	175.0°
N1	C3	C4	H7	178.0°	55.0°
N1	C3	C4	H8	59.3°	175.0°
C3	N1	H20	H21	120.0°	123.9°
C10	C9	C7	C6	179.9°	180.0°
C10	C9	C7	O1	0.0°	0.0°
C9	C10	H10	H11	120.0°	120.0°
C9	C10	H10	H12	120.0°	120.0°
C9	C10	H11	H12	120.0°	120.0°
C10	C9	C11	H13	0.2°	0.1°
C9	C7	C6	O1	179.8°	180.0°
C9	C7	O1	C8	177.7°	180.0°
C9	C7	C6	H9	179.7°	180.0°
C7	C9	C10	H10	89.9°	90.2°
C7	C9	C10	H11	30.1°	29.7°
C7	C9	C10	H12	150.1°	149.7°
C7	C9	C11	H13	179.7°	179.7°
C6	C7	O1	C8	2.1°	0.0°
O1	C7	C6	H9	0.1°	0.0°
C7	O1	C8	H17	180.0°	180.0°
C7	O1	C8	H18	60.0°	60.0°
C7	O1	C8	H19	60.0°	60.0°
O1	C8	H17	H18	120.0°	120.0°
O1	C8	H17	H19	120.0°	119.9°
O1	C8	H18	H19	120.0°	120.0°
H1	C1	H2	H3	120.0°	120.0°
H1	C1	C2	H4	59.3°	59.9°
H1	C1	C2	H5	59.3°	60.0°
H2	C1	C2	H4	60.7°	60.0°
H2	C1	C2	H5	179.3°	179.9°
H3	C1	C2	H4	179.3°	180.0°
H3	C1	C2	H5	60.7°	60.1°
H4	C2	C3	H6	58.8°	175.0°
H5	C2	C3	H6	59.9°	65.0°
H6	C3	C4	H7	63.4°	175.0°
H6	C3	C4	H8	177.9°	65.0°
H6	C3	N1	H20	61.8°	180.0°
H6	C3	N1	H21	178.2°	56.1°
H10	C10	H11	H12	119.9°	120.0°
H14	C13	H15	H16	120.0°	120.0°
H17	C8	H18	H19	120.0°	120.1°

Release date:	2026-01-14
Definition date:	2025-02-05
Last modified:	2026-01-09
Release status:	REL
Processing site:	PDBC
Derived from:	9LLA