A1EWG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C04	C03	sing	1.38Å	1.41Å	Aromatic
C04	C05	doub	1.38Å	1.41Å	Aromatic
C03	C02	doub	1.38Å	1.39Å	Aromatic
C06	C05	sing	1.51Å	1.57Å
C06	C07	sing	1.51Å	1.53Å
C15	N14	doub	1.30Å	1.40Å
C15	C18	sing	1.47Å	1.57Å
C19	C07	sing	1.38Å	1.42Å	Aromatic
C19	C18	doub	1.40Å	1.41Å	Aromatic
C05	C20	sing	1.38Å	1.41Å	Aromatic
C02	C01	sing	1.51Å	1.53Å
C02	C22	sing	1.38Å	1.38Å	Aromatic
N14	S13	sing	1.66Å	1.66Å
C07	C08	doub	1.38Å	1.45Å	Aromatic
C18	C11	sing	1.40Å	1.48Å	Aromatic
C20	C22	doub	1.38Å	1.40Å	Aromatic
C20	F21	sing	1.35Å	1.36Å
C08	C09	sing	1.38Å	1.40Å	Aromatic
C11	C09	doub	1.39Å	1.39Å	Aromatic
C11	O12	sing	1.36Å	1.48Å
S13	O16	doub	1.42Å	1.47Å
S13	O17	doub	1.42Å	1.48Å
S13	O12	sing	1.52Å	1.66Å
C09	F10	sing	1.35Å	1.35Å
C15	H1	sing	1.08Å	1.08Å
C22	H3	sing	1.08Å	1.08Å
C01	H4	sing	1.09Å	1.10Å
C01	H5	sing	1.09Å	1.10Å
C01	H6	sing	1.09Å	1.10Å
C03	H7	sing	1.08Å	1.08Å
C04	H8	sing	1.08Å	1.08Å
C06	H9	sing	1.09Å	1.10Å
C06	H10	sing	1.09Å	1.10Å
C08	H11	sing	1.08Å	1.08Å
C19	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C03	C04	C05	121.9°	120.0°
C04	C03	C02	120.0°	120.0°
C04	C03	H7	120.0°	120.0°
C03	C04	H8	119.0°	119.9°
C04	C05	C06	117.0°	120.0°
C04	C05	C20	116.4°	120.0°
C05	C04	H8	119.0°	120.0°
C03	C02	C01	120.8°	120.0°
C03	C02	C22	119.3°	120.1°
C02	C03	H7	120.0°	120.0°
C05	C06	C07	114.4°	109.5°
C06	C05	C20	126.5°	120.0°
C05	C06	H9	108.2°	109.4°
C05	C06	H10	108.2°	109.5°
C06	C07	C19	119.7°	119.8°
C06	C07	C08	121.2°	119.9°
C07	C06	H9	108.2°	109.4°
C07	C06	H10	108.2°	109.5°
N14	C15	C18	117.8°	119.2°
C15	N14	S13	119.9°	119.0°
N14	C15	H1	121.1°	120.4°
C15	C18	C19	116.7°	119.9°
C15	C18	C11	122.9°	120.3°
C18	C15	H1	121.1°	120.4°
C07	C19	C18	119.7°	119.9°
C19	C07	C08	119.1°	120.3°
C07	C19	H12	120.1°	120.1°
C19	C18	C11	120.4°	119.8°
C18	C19	H12	120.2°	120.0°
C05	C20	C22	121.5°	120.0°
C05	C20	F21	122.8°	120.0°
C01	C02	C22	119.9°	120.0°
C02	C01	H4	109.5°	109.5°
C02	C01	H5	109.5°	109.5°
C02	C01	H6	109.5°	109.5°
C02	C22	C20	120.9°	119.9°
C02	C22	H3	119.6°	120.0°
N14	S13	O16	100.9°	106.4°
N14	S13	O17	107.7°	106.4°
N14	S13	O12	117.0°	107.0°
C07	C08	C09	121.5°	120.4°
C07	C08	H11	119.3°	119.8°
C18	C11	C09	119.0°	119.5°
C18	C11	O12	123.2°	120.7°
C22	C20	F21	115.7°	120.0°
C20	C22	H3	119.6°	120.1°
C08	C09	C11	120.2°	120.1°
C08	C09	F10	118.7°	120.0°
C09	C08	H11	119.3°	119.8°
C09	C11	O12	117.8°	119.7°
C11	C09	F10	121.1°	119.9°
C11	O12	S13	115.3°	114.6°
O16	S13	O17	117.2°	123.2°
O16	S13	O12	103.2°	106.5°
O17	S13	O12	110.8°	106.5°
H4	C01	H5	109.5°	109.5°
H4	C01	H6	109.5°	109.5°
H5	C01	H6	109.4°	109.5°
H9	C06	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C03	C04	C05	H8	180.0°	179.7°
C04	C03	C02	H7	180.0°	179.9°
C03	C04	C05	C06	179.2°	179.9°
C03	C04	C05	C20	1.3°	0.5°
C04	C03	C02	C01	179.1°	180.0°
C04	C03	C02	C22	0.0°	0.1°
C05	C04	C03	C02	0.8°	0.3°
C04	C05	C06	C20	177.6°	179.5°
C04	C05	C06	C07	165.6°	100.0°
C04	C05	C20	C22	1.1°	0.5°
C04	C05	C20	F21	178.0°	179.7°
C05	C04	C03	H7	179.2°	179.7°
C04	C05	C06	H9	73.7°	140.0°
C04	C05	C06	H10	44.8°	20.0°
C03	C02	C01	C22	179.1°	180.0°
C03	C02	C22	C20	0.3°	0.0°
C03	C02	C22	H3	179.7°	180.0°
C03	C02	C01	H4	89.5°	90.0°
C03	C02	C01	H5	150.4°	30.0°
C03	C02	C01	H6	30.5°	150.0°
C02	C03	C04	H8	179.1°	180.0°
C05	C06	C07	H9	120.7°	119.9°
C05	C06	C07	H10	120.7°	120.0°
C05	C06	C07	C19	115.5°	90.1°
C05	C06	C07	C08	63.8°	90.0°
C06	C05	C20	C22	178.7°	180.0°
C06	C05	C20	F21	0.3°	0.2°
C06	C05	C04	H8	0.7°	0.2°
C05	C06	H9	H10	117.7°	120.0°
C06	C07	C19	C08	179.4°	180.0°
C06	C07	C19	C18	178.1°	179.9°
C07	C06	C05	C20	16.8°	80.5°
C06	C07	C08	C09	178.0°	180.0°
C07	C06	H9	H10	117.8°	120.1°
C06	C07	C08	H11	2.0°	0.0°
C06	C07	C19	H12	1.9°	0.1°
N14	C15	C18	H1	180.0°	179.7°
N14	C15	C18	C19	162.9°	161.5°
N14	C15	C18	C11	17.4°	18.4°
C15	N14	S13	O16	95.7°	81.7°
C15	N14	S13	O17	140.9°	145.3°
C15	N14	S13	O12	15.3°	31.8°
C15	C18	C19	C07	179.9°	179.9°
C15	C18	C19	C11	179.7°	180.0°
C18	C15	N14	S13	23.7°	0.1°
C15	C18	C11	C09	179.3°	179.9°
C15	C18	C11	O12	0.5°	0.3°
C15	C18	C19	H12	0.1°	0.0°
C07	C19	C18	H12	180.0°	179.9°
C07	C19	C18	C11	0.4°	0.1°
C19	C07	C08	C09	1.4°	0.0°
C19	C07	C06	H9	123.8°	150.0°
C19	C07	C06	H10	5.2°	30.0°
C19	C07	C08	H11	178.6°	179.9°
C18	C19	C07	C08	1.3°	0.0°
C19	C18	C11	C09	0.3°	0.1°
C19	C18	C11	O12	179.9°	179.8°
C19	C18	C15	H1	17.1°	18.2°
C05	C20	C22	C02	0.3°	0.3°
C05	C20	C22	F21	179.1°	179.8°
C05	C20	C22	H3	179.7°	179.8°
C20	C05	C04	H8	178.6°	179.8°
C20	C05	C06	H9	103.9°	39.5°
C20	C05	C06	H10	137.5°	159.5°
C01	C02	C22	C20	179.4°	180.0°
C01	C02	C22	H3	0.6°	0.0°
C02	C01	H4	H5	120.0°	120.0°
C02	C01	H4	H6	120.0°	120.0°
C02	C01	H5	H6	120.0°	120.0°
C01	C02	C03	H7	0.9°	0.0°
C02	C22	C20	H3	180.0°	180.0°
C02	C22	C20	F21	178.8°	180.0°
C22	C02	C01	H4	89.6°	90.0°
C22	C02	C01	H5	30.5°	150.0°
C22	C02	C01	H6	150.4°	30.0°
C22	C02	C03	H7	180.0°	180.0°
N14	S13	O12	C11	1.1°	48.9°
N14	S13	O16	O17	116.6°	123.0°
N14	S13	O16	O12	121.4°	113.9°
N14	S13	O17	O12	129.2°	113.9°
S13	N14	C15	H1	156.3°	179.6°
C07	C08	C09	H11	180.0°	180.0°
C07	C08	C09	C11	0.6°	0.0°
C07	C08	C09	F10	179.4°	180.0°
C08	C07	C06	H9	56.9°	30.0°
C08	C07	C06	H10	175.4°	150.0°
C08	C07	C19	H12	178.7°	179.9°
C18	C11	C09	C08	0.2°	0.1°
C18	C11	C09	O12	179.8°	179.9°
C18	C11	O12	S13	7.7°	36.2°
C18	C11	C09	F10	179.8°	180.0°
C11	C18	C15	H1	162.6°	161.9°
C11	C18	C19	H12	179.5°	180.0°
F21	C20	C22	H3	1.2°	0.0°
C08	C09	C11	F10	180.0°	180.0°
C08	C09	C11	O12	180.0°	179.8°
C09	C11	O12	S13	172.5°	143.9°
C11	C09	C08	H11	179.4°	180.0°
C11	O12	S13	O16	110.8°	64.6°
C11	O12	S13	O17	123.0°	162.4°
O12	C11	C09	F10	0.0°	0.2°
O16	S13	O17	O12	118.0°	123.1°
F10	C09	C08	H11	0.6°	0.1°
H4	C01	H5	H6	120.0°	120.0°
H7	C03	C04	H8	0.9°	0.1°

Release date:	2026-07-08
Definition date:	2025-08-28
Last modified:	2026-07-03
Release status:	REL
Processing site:	PDBC
Derived from:	9WHC