A1EK4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C30	N28	sing	1.47Å	1.45Å
C27	N28	sing	1.34Å	1.31Å	Aromatic
C27	C23	doub	1.38Å	1.45Å	Aromatic
N28	N29	sing	1.40Å	1.33Å	Aromatic
C23	C22	sing	1.41Å	1.41Å	Aromatic
C23	C24	sing	1.47Å	1.39Å	Aromatic
N29	C24	doub	1.32Å	1.35Å	Aromatic
C22	C21	doub	1.38Å	1.40Å	Aromatic
C24	C25	sing	1.41Å	1.42Å	Aromatic
C21	N10	sing	1.37Å	1.46Å
C21	C26	sing	1.41Å	1.41Å	Aromatic
C25	C26	doub	1.35Å	1.40Å	Aromatic
N10	C02	doub	1.31Å	1.45Å
C26	CL31	sing	1.74Å	1.78Å
O32	C33	sing	1.36Å	1.41Å
O32	C14	sing	1.36Å	1.41Å
C37	C33	doub	1.34Å	1.41Å	Aromatic
C37	C36	sing	1.39Å	1.43Å	Aromatic
C33	S34	sing	1.76Å	1.69Å	Aromatic
C36	C35	doub	1.33Å	1.40Å	Aromatic
C12	N03	sing	1.46Å	1.46Å
C12	C13	sing	1.51Å	1.53Å
C02	N01	sing	1.38Å	1.31Å
C02	N03	sing	1.38Å	1.33Å
C14	C13	doub	1.39Å	1.39Å	Aromatic
C14	C15	sing	1.39Å	1.38Å	Aromatic
N01	C06	sing	1.35Å	1.32Å
N03	C04	sing	1.35Å	1.34Å
C13	C18	sing	1.38Å	1.39Å	Aromatic
C15	C16	doub	1.38Å	1.38Å	Aromatic
C35	S34	sing	1.76Å	1.69Å	Aromatic
C35	C38	sing	1.51Å	1.53Å
C43	C44	sing	1.40Å	1.39Å
C43	C42	doub	1.35Å	1.39Å
C44	C08	doub	1.36Å	1.39Å
C06	O09	doub	1.22Å	1.39Å
C06	N05	sing	1.35Å	1.32Å
C18	C17	doub	1.38Å	1.38Å	Aromatic
C04	N05	sing	1.35Å	1.33Å
C04	O11	doub	1.22Å	1.40Å
C16	C17	sing	1.39Å	1.38Å	Aromatic
C16	F20	sing	1.35Å	1.36Å
C38	N39	sing	1.47Å	1.14Å
C42	N41	sing	1.36Å	1.32Å
N05	C07	sing	1.47Å	1.47Å
C17	CL19	sing	1.74Å	1.78Å
C08	C07	sing	1.51Å	1.53Å
C08	C40	sing	1.41Å	1.39Å
N41	C40	sing	1.35Å	1.32Å
C40	O45	doub	1.22Å	1.40Å
C12	H122	sing	1.09Å	1.10Å
C15	H151	sing	1.08Å	1.08Å
C18	H181	sing	1.08Å	1.08Å
C22	H221	sing	1.08Å	1.08Å
C30	H301	sing	1.09Å	1.10Å
C30	H303	sing	1.09Å	1.10Å
C30	H302	sing	1.09Å	1.10Å
C07	H071	sing	1.09Å	1.10Å
C07	H072	sing	1.09Å	1.10Å
C25	H251	sing	1.08Å	1.08Å
C27	H271	sing	1.08Å	1.08Å
C36	H361	sing	1.08Å	1.08Å
C37	H371	sing	1.08Å	1.08Å
C42	H421	sing	1.08Å	1.08Å
C43	H431	sing	1.08Å	1.08Å
C44	H441	sing	1.08Å	1.08Å
C38	H2	sing	1.09Å	1.10Å
C38	H3	sing	1.09Å	1.10Å
N01	H4	sing	0.97Å	1.00Å
N39	H5	sing	1.01Å	1.00Å
N39	H6	sing	1.01Å	1.00Å
N41	H7	sing	0.97Å	1.00Å
C12	H8	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C30	N28	C27	124.9°	125.0°
C30	N28	N29	124.7°	125.1°
N28	C30	H301	109.5°	109.5°
N28	C30	H303	109.5°	109.4°
N28	C30	H302	109.5°	109.5°
N28	C27	C23	106.8°	107.9°
C27	N28	N29	110.5°	109.9°
N28	C27	H271	126.6°	126.0°
C27	C23	C22	134.6°	134.6°
C27	C23	C24	105.2°	106.4°
C23	C27	H271	126.6°	126.1°
N28	N29	C24	110.1°	109.0°
C22	C23	C24	120.2°	118.9°
C23	C22	C21	119.2°	119.4°
C23	C22	H221	120.4°	120.3°
C23	C24	N29	107.3°	106.8°
C23	C24	C25	120.7°	118.9°
N29	C24	C25	132.0°	134.3°
C22	C21	N10	119.9°	119.4°
C22	C21	C26	120.7°	121.2°
C21	C22	H221	120.4°	120.3°
C24	C25	C26	119.3°	120.0°
C24	C25	H251	120.3°	120.1°
N10	C21	C26	119.4°	119.4°
C21	N10	C02	118.4°	120.0°
C21	C26	C25	119.9°	121.6°
C21	C26	CL31	119.9°	119.2°
C25	C26	CL31	120.2°	119.2°
C26	C25	H251	120.3°	120.0°
N10	C02	N01	117.3°	120.4°
N10	C02	N03	121.7°	120.4°
C33	O32	C14	114.8°	118.0°
O32	C33	C37	125.2°	125.2°
O32	C33	S34	128.4°	125.2°
O32	C14	C13	121.3°	120.1°
O32	C14	C15	119.1°	120.0°
C33	C37	C36	113.7°	114.8°
C37	C33	S34	106.4°	109.6°
C33	C37	H371	123.2°	122.6°
C37	C36	C35	114.6°	115.0°
C37	C36	H361	122.7°	122.5°
C36	C37	H371	123.2°	122.6°
C33	S34	C35	99.3°	91.0°
C36	C35	S34	106.1°	109.7°
C36	C35	C38	126.1°	125.2°
C35	C36	H361	122.7°	122.5°
N03	C12	C13	114.9°	109.4°
C12	N03	C02	119.4°	120.3°
C12	N03	C04	121.8°	120.2°
N03	C12	H122	108.1°	109.5°
N03	C12	H8	108.1°	109.5°
C12	C13	C14	119.8°	120.0°
C12	C13	C18	120.3°	120.0°
C13	C12	H122	108.1°	109.4°
C13	C12	H8	108.1°	109.5°
N01	C02	N03	121.0°	119.2°
C02	N01	C06	120.3°	119.6°
C02	N01	H4	119.8°	120.3°
C02	N03	C04	118.8°	119.5°
C13	C14	C15	119.5°	119.9°
C14	C13	C18	119.8°	120.0°
C14	C15	C16	120.3°	119.9°
C14	C15	H151	119.8°	120.0°
N01	C06	O09	119.1°	119.8°
N01	C06	N05	119.9°	120.4°
C06	N01	H4	119.8°	120.1°
N03	C04	N05	120.0°	120.4°
N03	C04	O11	120.1°	119.8°
C13	C18	C17	120.2°	120.0°
C13	C18	H181	119.9°	119.9°
C15	C16	C17	120.2°	120.0°
C15	C16	F20	121.0°	120.0°
C16	C15	H151	119.9°	120.1°
S34	C35	C38	127.8°	125.2°
C35	C38	N39	179.4°	109.4°
C35	C38	H2	90.2°	109.4°
C35	C38	H3	90.2°	109.5°
C44	C43	C42	118.7°	119.9°
C43	C44	C08	118.4°	119.3°
C44	C43	H431	120.7°	120.1°
C43	C44	H441	120.8°	120.3°
C43	C42	N41	121.1°	120.7°
C43	C42	H421	119.5°	119.7°
C42	C43	H431	120.7°	120.0°
C44	C08	C07	120.9°	120.3°
C44	C08	C40	119.6°	119.3°
C08	C44	H441	120.8°	120.4°
O09	C06	N05	121.0°	119.8°
C06	N05	C04	120.0°	120.8°
C06	N05	C07	118.0°	119.6°
C18	C17	C16	119.9°	120.1°
C18	C17	CL19	121.6°	119.9°
C17	C18	H181	119.9°	120.0°
N05	C04	O11	119.9°	119.8°
C04	N05	C07	121.9°	119.6°
C17	C16	F20	118.8°	120.0°
C16	C17	CL19	118.5°	120.0°
N39	C38	H2	90.2°	109.5°
N39	C38	H3	90.2°	109.5°
C38	N39	H5	109.5°	111.0°
C38	N39	H6	109.4°	111.0°
C42	N41	C40	122.1°	120.8°
N41	C42	H421	119.5°	119.6°
C42	N41	H7	119.0°	119.6°
N05	C07	C08	109.9°	109.5°
N05	C07	H071	109.4°	109.4°
N05	C07	H072	109.4°	109.5°
C07	C08	C40	119.5°	120.4°
C08	C07	H071	109.4°	109.4°
C08	C07	H072	109.4°	109.5°
C08	C40	N41	120.2°	120.0°
C08	C40	O45	119.2°	120.0°
N41	C40	O45	120.6°	120.0°
C40	N41	H7	119.0°	119.6°
H122	C12	H8	109.5°	109.5°
H301	C30	H303	109.5°	109.4°
H301	C30	H302	109.5°	109.5°
H303	C30	H302	109.5°	109.5°
H071	C07	H072	109.4°	109.5°
H2	C38	H3	109.5°	109.5°
H5	N39	H6	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C30	N28	C27	N29	179.5°	179.9°
C30	N28	C27	C23	179.7°	180.0°
C30	N28	N29	C24	179.5°	180.0°
N28	C30	H301	H303	120.0°	119.9°
N28	C30	H301	H302	120.0°	120.1°
N28	C30	H303	H302	120.0°	120.0°
C30	N28	C27	H271	0.3°	0.1°
N28	C27	C23	H271	180.0°	179.9°
N28	C27	C23	C22	179.8°	179.9°
N28	C27	C23	C24	0.2°	0.0°
C27	N28	N29	C24	0.0°	0.1°
C27	N28	C30	H301	179.4°	90.1°
C27	N28	C30	H303	60.5°	150.0°
C27	N28	C30	H302	59.4°	30.0°
C23	C27	N28	N29	0.1°	0.1°
C27	C23	C22	C24	180.0°	179.9°
C27	C23	C24	N29	0.2°	0.1°
C27	C23	C22	C21	179.9°	180.0°
C27	C23	C24	C25	179.9°	179.7°
C27	C23	C22	H221	0.1°	0.0°
N28	N29	C24	C23	0.1°	0.1°
N28	N29	C24	C25	179.8°	179.6°
N29	N28	C30	H301	0.0°	90.0°
N29	N28	C30	H303	120.0°	29.9°
N29	N28	C30	H302	120.0°	149.9°
N29	N28	C27	H271	179.9°	180.0°
C22	C23	C24	N29	179.8°	180.0°
C23	C22	C21	H221	180.0°	180.0°
C22	C23	C24	C25	0.1°	0.2°
C23	C22	C21	N10	179.8°	180.0°
C23	C22	C21	C26	0.1°	0.3°
C22	C23	C27	H271	0.2°	0.0°
C23	C24	N29	C25	179.7°	179.7°
C24	C23	C22	C21	0.1°	0.0°
C23	C24	C25	C26	0.1°	0.3°
C24	C23	C22	H221	179.9°	180.0°
C23	C24	C25	H251	179.9°	180.0°
C24	C23	C27	H271	179.8°	179.9°
N29	C24	C25	C26	179.7°	180.0°
N29	C24	C25	H251	0.3°	0.3°
C22	C21	N10	C26	179.9°	179.7°
C22	C21	C26	C25	0.1°	0.2°
C22	C21	N10	C02	106.2°	51.2°
C22	C21	C26	CL31	180.0°	179.7°
C24	C25	C26	C21	0.1°	0.0°
C24	C25	C26	H251	180.0°	179.7°
C24	C25	C26	CL31	180.0°	180.0°
N10	C21	C26	C25	179.8°	180.0°
N10	C21	C26	CL31	0.1°	0.0°
C21	N10	C02	N01	0.0°	6.5°
C21	N10	C02	N03	179.6°	173.8°
N10	C21	C22	H221	0.2°	0.0°
C21	C26	C25	CL31	179.9°	179.9°
C26	C21	N10	C02	73.9°	129.0°
C26	C21	C22	H221	179.9°	179.8°
C21	C26	C25	H251	179.9°	179.7°
N10	C02	N03	C12	1.3°	0.2°
N10	C02	N01	N03	179.6°	179.8°
N10	C02	N01	C06	179.9°	179.7°
N10	C02	N03	C04	179.4°	179.7°
N10	C02	N01	H4	0.1°	0.2°
CL31	C26	C25	H251	0.0°	0.3°
O32	C33	C37	S34	179.2°	179.7°
O32	C33	C37	C36	179.7°	179.7°
C33	O32	C14	C13	93.9°	89.6°
C33	O32	C14	C15	87.9°	90.5°
O32	C33	S34	C35	179.5°	179.8°
O32	C33	C37	H371	0.4°	0.2°
C14	O32	C33	C37	132.5°	175.9°
C14	O32	C33	S34	48.4°	4.4°
O32	C14	C13	C12	1.8°	0.0°
O32	C14	C13	C15	178.3°	180.0°
O32	C14	C13	C18	179.1°	179.7°
O32	C14	C15	C16	179.1°	180.0°
O32	C14	C15	H151	0.9°	0.0°
C33	C37	C36	H371	180.0°	180.0°
C33	C37	C36	C35	0.4°	0.0°
C37	C33	S34	C35	0.3°	0.0°
C33	C37	C36	H361	179.7°	180.0°
C36	C37	C33	S34	0.4°	0.0°
C37	C36	C35	H361	180.0°	180.0°
C37	C36	C35	S34	0.1°	0.1°
C37	C36	C35	C38	179.9°	180.0°
C33	S34	C35	C36	0.1°	0.0°
C33	S34	C35	C38	179.7°	180.0°
S34	C33	C37	H371	179.6°	180.0°
C36	C35	S34	C38	179.8°	179.9°
C36	C35	C38	N39	5.1°	90.1°
C35	C36	C37	H371	179.7°	180.0°
C36	C35	C38	H2	130.4°	149.9°
C36	C35	C38	H3	120.2°	29.9°
N03	C12	C13	H122	120.8°	120.0°
N03	C12	C13	H8	120.8°	120.0°
C12	N03	C02	N01	179.1°	180.0°
C12	N03	C02	C04	178.1°	179.9°
N03	C12	C13	C14	175.0°	80.3°
N03	C12	C13	C18	4.2°	100.0°
C12	N03	C04	N05	179.1°	180.0°
C12	N03	C04	O11	1.6°	0.1°
N03	C12	H122	H8	117.5°	120.1°
C13	C12	N03	C02	90.2°	90.0°
C12	C13	C14	C18	179.1°	179.7°
C12	C13	C14	C15	179.9°	180.0°
C13	C12	N03	C04	91.8°	90.1°
C12	C13	C18	C17	179.5°	179.8°
C13	C12	H122	H8	117.5°	120.0°
C12	C13	C18	H181	0.5°	0.1°
C02	N01	C06	H4	180.0°	180.0°
N01	C02	N03	C04	1.0°	0.1°
C02	N01	C06	O09	179.7°	179.9°
C02	N01	C06	N05	0.0°	0.0°
N03	C02	N01	C06	0.5°	0.0°
C02	N03	C04	N05	1.1°	0.1°
C02	N03	C04	O11	179.6°	180.0°
C02	N03	C12	H122	149.0°	29.9°
N03	C02	N01	H4	179.5°	180.0°
C02	N03	C12	H8	30.7°	150.0°
C13	C14	C15	C16	0.8°	0.0°
C14	C13	C18	C17	0.4°	0.6°
C14	C13	C12	H122	54.2°	159.7°
C13	C14	C15	H151	179.2°	180.0°
C14	C13	C18	H181	179.6°	179.7°
C14	C13	C12	H8	64.2°	39.7°
C15	C14	C13	C18	0.8°	0.3°
C14	C15	C16	H151	180.0°	180.0°
C14	C15	C16	C17	0.3°	0.0°
C14	C15	C16	F20	179.9°	180.0°
N01	C06	O09	N05	179.7°	180.0°
N01	C06	N05	C04	0.0°	0.1°
N01	C06	N05	C07	179.9°	180.0°
N03	C04	N05	C06	0.6°	0.1°
N03	C04	N05	O11	179.3°	179.9°
N03	C04	N05	C07	179.6°	180.0°
C04	N03	C12	H122	29.0°	149.9°
C04	N03	C12	H8	147.4°	29.9°
C13	C18	C17	H181	180.0°	179.7°
C13	C18	C17	C16	0.1°	0.5°
C13	C18	C17	CL19	179.8°	179.7°
C18	C13	C12	H122	125.0°	20.0°
C18	C13	C12	H8	116.6°	140.0°
C15	C16	C17	C18	0.2°	0.3°
C15	C16	C17	F20	179.8°	180.0°
C15	C16	C17	CL19	179.8°	180.0°
S34	C35	C38	N39	175.1°	90.0°
S34	C35	C36	H361	179.9°	180.0°
S34	C35	C38	H2	49.8°	30.0°
S34	C35	C38	H3	59.6°	150.0°
C35	C38	N39	H2	125.3°	119.9°
C35	C38	N39	H3	125.3°	120.0°
C38	C35	C36	H361	0.1°	0.0°
C35	C38	H2	H3	90.2°	120.0°
C35	C38	N39	H5	180.0°	56.1°
C35	C38	N39	H6	60.0°	180.0°
C44	C43	C42	H431	180.0°	180.0°
C43	C44	C08	H441	180.0°	180.0°
C44	C43	C42	N41	0.3°	0.3°
C43	C44	C08	C07	179.5°	180.0°
C43	C44	C08	C40	0.2°	0.3°
C44	C43	C42	H421	179.7°	180.0°
C42	C43	C44	C08	0.3°	0.0°
C43	C42	N41	H421	180.0°	179.7°
C43	C42	N41	C40	0.2°	0.2°
C42	C43	C44	H441	179.7°	180.0°
C43	C42	N41	H7	179.8°	180.0°
C44	C08	C07	N05	29.0°	94.7°
C44	C08	C07	C40	179.4°	179.7°
C44	C08	C40	N41	0.1°	0.3°
C44	C08	C40	O45	179.6°	179.8°
C44	C08	C07	H071	149.0°	145.3°
C44	C08	C07	H072	91.1°	25.3°
C08	C44	C43	H431	179.7°	180.0°
O09	C06	N05	C04	179.6°	179.9°
O09	C06	N05	C07	0.2°	0.0°
O09	C06	N01	H4	0.3°	0.0°
C06	N05	C04	C07	179.9°	179.9°
C06	N05	C04	O11	179.9°	180.0°
C06	N05	C07	C08	102.2°	90.0°
C06	N05	C07	H071	137.7°	150.0°
C06	N05	C07	H072	17.9°	30.0°
N05	C06	N01	H4	180.0°	180.0°
C18	C17	C16	CL19	179.7°	179.8°
C18	C17	C16	F20	179.7°	179.7°
C04	N05	C07	C08	77.7°	90.0°
C04	N05	C07	H071	42.4°	29.9°
C04	N05	C07	H072	162.3°	149.9°
O11	C04	N05	C07	0.2°	0.0°
C17	C16	C15	H151	179.7°	180.0°
C16	C17	C18	H181	179.9°	179.8°
F20	C16	C17	CL19	0.0°	0.0°
F20	C16	C15	H151	0.1°	0.0°
N39	C38	H2	H3	90.3°	120.1°
C38	N39	H5	H6	120.0°	123.9°
C42	N41	C40	C08	0.1°	0.1°
C42	N41	C40	H7	180.0°	179.8°
C42	N41	C40	O45	179.5°	180.0°
N41	C42	C43	H431	179.7°	179.7°
N05	C07	C08	H071	120.1°	119.9°
N05	C07	C08	H072	120.1°	120.0°
N05	C07	C08	C40	150.4°	85.0°
N05	C07	H071	H072	119.8°	120.0°
CL19	C17	C18	H181	0.2°	0.0°
C07	C08	C40	N41	179.5°	180.0°
C07	C08	C40	O45	0.2°	0.1°
C08	C07	H071	H072	119.8°	120.0°
C07	C08	C44	H441	0.5°	0.0°
C08	C40	N41	O45	179.6°	179.9°
C40	C08	C07	H071	30.3°	35.0°
C40	C08	C07	H072	89.5°	155.0°
C40	C08	C44	H441	179.8°	179.7°
C08	C40	N41	H7	179.9°	179.7°
C40	N41	C42	H421	179.8°	179.9°
O45	C40	N41	H7	0.5°	0.2°
H301	C30	H303	H302	120.0°	120.0°
H361	C36	C37	H371	0.3°	0.0°
H421	C42	C43	H431	0.3°	0.0°
H421	C42	N41	H7	0.2°	0.3°
H431	C43	C44	H441	0.3°	0.0°
H2	C38	N39	H5	54.7°	63.9°
H2	C38	N39	H6	174.7°	60.0°
H3	C38	N39	H5	54.7°	176.1°
H3	C38	N39	H6	65.3°	60.0°

Release date:	2026-01-21
Definition date:	2025-02-02
Last modified:	2026-01-16
Release status:	REL
Processing site:	PDBC
Derived from:	9LLL