A1IWG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C9	doub	1.22Å	1.26Å
O3	C9	sing	1.35Å	1.25Å
C9	C8	sing	1.48Å	1.51Å
F1	C10	sing	1.35Å	1.35Å
C8	C10	doub	1.40Å	1.39Å	Aromatic
C8	C7	sing	1.40Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.37Å	1.38Å	Aromatic
C11	C12	doub	1.39Å	1.39Å	Aromatic
C6	C12	sing	1.40Å	1.38Å	Aromatic
C6	C5	sing	1.51Å	1.50Å
C12	C13	sing	1.48Å	1.47Å
O5	C14	doub	1.21Å	1.21Å
C5	N1	sing	1.47Å	1.46Å
C13	N1	sing	1.34Å	1.36Å
C13	O4	doub	1.21Å	1.23Å
N1	C4	sing	1.47Å	1.44Å
C14	N2	sing	1.34Å	1.38Å
C14	C4	sing	1.51Å	1.52Å
N2	C1	sing	1.34Å	1.38Å
C4	C3	sing	1.53Å	1.52Å
C1	O1	doub	1.21Å	1.22Å
C1	C2	sing	1.51Å	1.49Å
C3	C2	sing	1.53Å	1.52Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
O3	H10	sing	0.97Å	0.95Å
N2	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C9	O3	123.6°	120.0°
O2	C9	C8	118.9°	120.0°
O3	C9	C8	117.5°	120.1°
C9	O3	H10	109.5°	117.1°
C9	C8	C10	121.9°	120.2°
C9	C8	C7	118.8°	120.0°
F1	C10	C8	119.9°	119.9°
F1	C10	C11	118.7°	120.0°
C10	C8	C7	119.3°	119.8°
C8	C10	C11	121.4°	120.1°
C8	C7	C6	119.5°	119.8°
C8	C7	H8	120.2°	120.1°
C10	C11	C12	118.1°	120.0°
C10	C11	H9	120.9°	120.0°
C7	C6	C12	120.2°	120.6°
C7	C6	C5	130.2°	133.0°
C6	C7	H8	120.3°	120.1°
C11	C12	C6	121.4°	119.7°
C11	C12	C13	129.8°	132.1°
C12	C11	H9	120.9°	120.0°
C12	C6	C5	109.6°	106.5°
C6	C12	C13	108.8°	108.2°
C6	C5	N1	101.8°	106.3°
C6	C5	H6	111.4°	110.1°
C6	C5	H7	111.3°	110.2°
C12	C13	N1	106.3°	110.2°
C12	C13	O4	128.0°	124.9°
O5	C14	N2	121.7°	119.3°
O5	C14	C4	121.9°	119.3°
C5	N1	C13	113.3°	108.8°
C5	N1	C4	123.6°	125.6°
N1	C5	H6	111.3°	110.0°
N1	C5	H7	111.4°	110.1°
N1	C13	O4	125.7°	124.9°
C13	N1	C4	123.0°	125.6°
N1	C4	C14	108.5°	109.6°
N1	C4	C3	113.8°	109.5°
N1	C4	H5	107.4°	109.5°
N2	C14	C4	116.5°	121.3°
C14	N2	C1	125.4°	122.6°
C14	N2	H11	117.3°	118.7°
C14	C4	C3	113.8°	109.1°
C14	C4	H5	106.4°	109.6°
N2	C1	O1	120.3°	119.3°
N2	C1	C2	114.7°	121.3°
C1	N2	H11	117.3°	118.7°
C4	C3	C2	110.6°	108.6°
C4	C3	H3	109.2°	109.7°
C4	C3	H4	109.2°	109.7°
C3	C4	H5	106.4°	109.5°
O1	C1	C2	125.0°	119.4°
C1	C2	C3	112.5°	109.2°
C1	C2	H1	108.7°	109.5°
C1	C2	H2	108.7°	109.5°
C3	C2	H1	108.7°	109.5°
C3	C2	H2	108.7°	109.6°
C2	C3	H3	109.2°	109.6°
C2	C3	H4	109.2°	109.6°
H1	C2	H2	109.5°	109.6°
H3	C3	H4	109.5°	109.6°
H6	C5	H7	109.5°	110.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C9	O3	C8	178.5°	179.9°
O2	C9	C8	C10	149.7°	0.1°
O2	C9	C8	C7	29.8°	180.0°
O2	C9	O3	H10	0.0°	0.1°
O3	C9	C8	C10	28.8°	180.0°
O3	C9	C8	C7	151.6°	0.1°
C9	C8	C10	F1	0.1°	0.1°
C9	C8	C10	C7	179.6°	179.9°
C9	C8	C10	C11	179.7°	179.9°
C9	C8	C7	C6	179.7°	179.9°
C9	C8	C7	H8	0.3°	0.0°
C8	C9	O3	H10	178.5°	180.0°
F1	C10	C8	C11	179.8°	179.9°
F1	C10	C8	C7	179.7°	180.0°
F1	C10	C11	C12	179.8°	179.9°
F1	C10	C11	H9	0.2°	0.0°
C10	C8	C7	C6	0.1°	0.0°
C8	C10	C11	C12	0.0°	0.0°
C10	C8	C7	H8	179.9°	179.9°
C8	C10	C11	H9	179.9°	179.9°
C7	C8	C10	C11	0.1°	0.0°
C8	C7	C6	H8	180.0°	180.0°
C8	C7	C6	C12	0.1°	0.0°
C8	C7	C6	C5	180.0°	179.9°
C10	C11	C12	H9	180.0°	179.9°
C10	C11	C12	C6	0.1°	0.1°
C10	C11	C12	C13	179.1°	180.0°
C7	C6	C12	C11	0.1°	0.1°
C7	C6	C12	C5	179.9°	180.0°
C7	C6	C12	C13	179.3°	180.0°
C7	C6	C5	N1	177.1°	180.0°
C7	C6	C5	H6	64.2°	60.9°
C7	C6	C5	H7	58.4°	60.7°
C11	C12	C6	C13	179.2°	180.0°
C11	C12	C6	C5	179.8°	180.0°
C11	C12	C13	N1	177.1°	180.0°
C11	C12	C13	O4	0.4°	0.1°
C12	C6	C5	N1	2.8°	0.0°
C6	C12	C13	N1	1.9°	0.0°
C6	C12	C13	O4	179.5°	179.9°
C12	C6	C5	H6	115.9°	119.2°
C12	C6	C5	H7	121.5°	119.2°
C12	C6	C7	H8	179.9°	180.0°
C6	C12	C11	H9	179.9°	180.0°
C5	C6	C12	C13	0.7°	0.0°
C6	C5	N1	H6	118.7°	119.2°
C6	C5	N1	H7	118.7°	119.3°
C6	C5	N1	C13	4.2°	0.0°
C6	C5	N1	C4	173.1°	180.0°
C6	C5	H6	H7	123.6°	121.7°
C5	C6	C7	H8	0.0°	0.1°
C12	C13	N1	C5	3.9°	0.0°
C12	C13	N1	O4	177.6°	179.9°
C12	C13	N1	C4	173.4°	180.0°
C13	C12	C11	H9	0.9°	0.1°
O5	C14	C4	N1	55.2°	30.7°
O5	C14	N2	C4	179.1°	179.5°
O5	C14	N2	C1	147.4°	179.5°
O5	C14	C4	C3	176.9°	150.6°
O5	C14	C4	H5	60.1°	89.5°
O5	C14	N2	H11	32.6°	0.9°
C5	N1	C13	C4	177.3°	180.0°
C5	N1	C13	O4	178.5°	179.9°
C5	N1	C4	C14	68.0°	120.3°
C5	N1	C4	C3	59.8°	120.0°
C5	N1	C4	H5	177.3°	0.1°
N1	C5	H6	H7	123.6°	121.5°
C13	N1	C4	C14	109.1°	59.7°
C13	N1	C4	C3	123.1°	60.0°
C13	N1	C4	H5	5.6°	179.9°
C13	N1	C5	H6	114.5°	119.2°
C13	N1	C5	H7	122.9°	119.3°
O4	C13	N1	C4	4.2°	0.1°
N1	C4	C14	N2	125.7°	148.8°
N1	C4	C14	C3	127.9°	119.9°
N1	C4	C14	H5	115.3°	120.2°
N1	C4	C3	H5	118.0°	120.1°
N1	C4	C3	C2	163.7°	175.6°
N1	C4	C3	H3	76.2°	55.8°
N1	C4	C3	H4	43.5°	64.6°
C4	N1	C5	H6	68.2°	60.8°
C4	N1	C5	H7	54.4°	60.7°
C14	N2	C1	H11	180.0°	179.7°
N2	C14	C4	C3	2.2°	28.9°
C14	N2	C1	O1	164.6°	179.8°
C14	N2	C1	C2	14.2°	0.0°
N2	C14	C4	H5	119.0°	91.1°
C4	C14	N2	C1	31.7°	0.0°
C14	C4	C3	H5	116.9°	119.9°
C14	C4	C3	C2	38.6°	55.7°
C14	C4	C3	H3	158.8°	64.1°
C14	C4	C3	H4	81.6°	175.5°
C4	C14	N2	H11	148.3°	179.6°
N2	C1	O1	C2	178.6°	179.8°
N2	C1	C2	C3	30.8°	28.9°
N2	C1	C2	H1	151.2°	148.7°
N2	C1	C2	H2	89.6°	91.1°
C4	C3	C2	C1	55.8°	55.7°
C4	C3	C2	H3	120.2°	119.8°
C4	C3	C2	H4	120.2°	119.8°
C4	C3	C2	H1	176.2°	175.5°
C4	C3	C2	H2	64.6°	64.3°
C4	C3	H3	H4	119.5°	120.5°
O1	C1	C2	C3	150.5°	150.9°
O1	C1	C2	H1	30.1°	31.0°
O1	C1	C2	H2	89.1°	89.1°
O1	C1	N2	H11	15.4°	0.6°
C1	C2	C3	H1	120.4°	119.8°
C1	C2	C3	H2	120.4°	120.0°
C1	C2	H1	H2	118.6°	120.1°
C1	C2	C3	H3	176.0°	64.1°
C1	C2	C3	H4	64.4°	175.5°
C2	C1	N2	H11	165.9°	179.7°
C3	C2	H1	H2	118.6°	120.2°
C2	C3	H3	H4	119.5°	120.4°
C2	C3	C4	H5	78.3°	64.3°
H1	C2	C3	H3	63.5°	55.7°
H1	C2	C3	H4	56.1°	64.6°
H2	C2	C3	H3	55.6°	175.9°
H2	C2	C3	H4	175.2°	55.6°
H3	C3	C4	H5	41.9°	176.0°
H4	C3	C4	H5	161.5°	55.5°

Release date:	2025-10-22
Definition date:	2024-12-10
Last modified:	2025-10-17
Release status:	REL
Processing site:	PDBE
Derived from:	9HNE