X4E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C06	C58	doub	0.00Å	1.40Å	Aromatic
C06	N57	sing	0.00Å	1.34Å	Aromatic
C07	C08	doub	0.00Å	1.38Å	Aromatic
C07	C16	sing	0.00Å	1.34Å
C07	N01	sing	0.00Å	1.39Å	Aromatic
C08	C09	sing	0.00Å	1.36Å	Aromatic
C09	C10	doub	0.00Å	1.37Å	Aromatic
C10	C11	sing	0.00Å	1.43Å	Aromatic
C10	C15	sing	0.00Å	1.40Å	Aromatic
C11	C12	sing	0.00Å	1.40Å	Aromatic
C11	N01	doub	0.00Å	1.42Å	Aromatic
C12	C13	doub	0.00Å	1.40Å	Aromatic
C13	C14	sing	0.00Å	1.39Å	Aromatic
C14	C15	doub	0.00Å	1.39Å	Aromatic
C16	C17	doub	0.00Å	1.34Å	Aromatic
C16	S62	sing	0.00Å	1.81Å	Aromatic
C17	C18	sing	0.00Å	1.42Å	Aromatic
C17	IR61	sing	0.00Å	2.29Å
C18	C19	doub	0.00Å	1.41Å	Aromatic
C18	C23	sing	0.00Å	1.40Å	Aromatic
C19	C20	sing	0.00Å	1.40Å	Aromatic
C19	S62	sing	0.00Å	1.80Å	Aromatic
C20	C21	doub	0.00Å	1.40Å	Aromatic
C21	C22	sing	0.00Å	1.40Å	Aromatic
C22	C23	doub	0.00Å	1.40Å	Aromatic
C24	C25	sing	0.00Å	1.43Å	Aromatic
C24	C27	doub	0.00Å	1.41Å	Aromatic
C24	IR61	sing	0.00Å	2.12Å
C25	C26	doub	0.00Å	1.41Å	Aromatic
C25	C40	sing	0.00Å	1.40Å	Aromatic
C26	C37	sing	0.00Å	1.40Å	Aromatic
C26	S63	sing	0.00Å	1.81Å	Aromatic
C27	C28	sing	0.00Å	1.41Å
C27	S63	sing	0.00Å	1.80Å	Aromatic
C28	C29	doub	0.00Å	1.40Å	Aromatic
C28	N02	sing	0.00Å	1.36Å	Aromatic
C29	C30	sing	0.00Å	1.39Å	Aromatic
C30	C31	doub	0.00Å	1.39Å	Aromatic
C31	C32	sing	0.00Å	1.41Å	Aromatic
C31	C36	sing	0.00Å	1.40Å	Aromatic
C32	C33	sing	0.00Å	1.41Å	Aromatic
C32	N02	doub	0.00Å	1.35Å	Aromatic
C33	C34	doub	0.00Å	1.40Å	Aromatic
C34	C35	sing	0.00Å	1.39Å	Aromatic
C35	C36	doub	0.00Å	1.39Å	Aromatic
C37	C38	doub	0.00Å	1.40Å	Aromatic
C38	C39	sing	0.00Å	1.40Å	Aromatic
C39	C40	doub	0.00Å	1.40Å	Aromatic
C41	C42	sing	0.00Å	1.39Å
C41	C47	doub	0.00Å	1.42Å	Aromatic
C41	N03	sing	0.00Å	1.36Å	Aromatic
C42	C46	doub	0.00Å	1.39Å	Aromatic
C42	N04	sing	0.00Å	1.34Å	Aromatic
C43	C44	sing	0.00Å	1.40Å	Aromatic
C43	N04	doub	0.00Å	1.35Å	Aromatic
C44	C45	doub	0.00Å	1.39Å	Aromatic
C45	C46	sing	0.00Å	1.39Å	Aromatic
C47	C48	sing	0.00Å	1.39Å	Aromatic
C48	C49	doub	0.00Å	1.38Å	Aromatic
C49	C50	sing	0.00Å	1.38Å	Aromatic
C49	C51	sing	0.00Å	1.40Å
C50	N03	doub	0.00Å	1.34Å	Aromatic
C51	N05	sing	0.00Å	1.47Å
C52	C53	sing	0.00Å	1.39Å
C52	N05	sing	0.00Å	1.47Å
C52	O60	doub	0.00Å	1.20Å
C53	C54	sing	0.00Å	1.39Å
C54	C55	sing	0.00Å	1.40Å
C55	C56	sing	0.00Å	1.40Å	Aromatic
C55	C59	doub	0.00Å	1.40Å	Aromatic
C56	N57	doub	0.00Å	1.34Å	Aromatic
C58	C59	sing	0.00Å	1.39Å	Aromatic
N01	IR61	sing	0.00Å	1.96Å
N02	IR61	sing	0.00Å	1.83Å
IR61	N03	sing	0.00Å	2.52Å
C06	H1	sing	0.00Å	1.08Å
C08	H2	sing	0.00Å	1.08Å
C09	H3	sing	0.00Å	1.08Å
C12	H4	sing	0.00Å	1.08Å
C13	H5	sing	0.00Å	1.08Å
C14	H6	sing	0.00Å	1.08Å
C15	H7	sing	0.00Å	1.08Å
C20	H8	sing	0.00Å	1.08Å
C21	H9	sing	0.00Å	1.08Å
C22	H10	sing	0.00Å	1.08Å
C23	H11	sing	0.00Å	1.08Å
C29	H12	sing	0.00Å	1.08Å
C30	H13	sing	0.00Å	1.08Å
C33	H14	sing	0.00Å	1.08Å
C34	H15	sing	0.00Å	1.08Å
C35	H16	sing	0.00Å	1.08Å
C36	H17	sing	0.00Å	1.08Å
C37	H18	sing	0.00Å	1.08Å
C38	H19	sing	0.00Å	1.08Å
C39	H20	sing	0.00Å	1.08Å
C40	H21	sing	0.00Å	1.08Å
C43	H22	sing	0.00Å	1.08Å
C44	H23	sing	0.00Å	1.08Å
C45	H24	sing	0.00Å	1.08Å
C46	H25	sing	0.00Å	1.08Å
C47	H26	sing	0.00Å	1.08Å
C48	H27	sing	0.00Å	1.08Å
C50	H28	sing	0.00Å	1.08Å
C51	H29	sing	0.00Å	1.10Å
C51	H30	sing	0.00Å	1.10Å
C53	H31	sing	0.00Å	1.10Å
C53	H32	sing	0.00Å	1.10Å
C54	H33	sing	0.00Å	1.10Å
C54	H34	sing	0.00Å	1.10Å
C56	H35	sing	0.00Å	1.08Å
C58	H36	sing	0.00Å	1.08Å
C59	H37	sing	0.00Å	1.08Å
N05	H38	sing	0.00Å	1.00Å
IR61	N04	sing	0.00Å	2.59Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C58	C06	N57	117.2°	90.0°
C06	C58	C59	121.5°	90.0°
C58	C06	H1	121.4°	90.0°
C06	C58	H36	119.2°	90.0°
C06	N57	C56	124.1°	90.0°
N57	C06	H1	121.4°	90.0°
C08	C07	C16	114.9°	90.0°
C08	C07	N01	130.5°	90.0°
C07	C08	C09	120.1°	90.0°
C07	C08	H2	119.9°	90.0°
C16	C07	N01	114.6°	90.0°
C07	C16	C17	105.1°	90.0°
C07	C16	S62	133.4°	90.0°
C07	N01	C11	107.1°	90.0°
C07	N01	IR61	131.1°	90.0°
C08	C09	C10	115.0°	90.0°
C09	C08	H2	119.9°	90.0°
C08	C09	H3	122.5°	90.0°
C09	C10	C11	122.9°	90.0°
C09	C10	C15	115.3°	90.0°
C10	C09	H3	122.5°	90.0°
C11	C10	C15	121.8°	90.0°
C10	C11	C12	111.8°	90.0°
C10	C11	N01	124.3°	90.0°
C10	C15	C14	124.9°	90.0°
C10	C15	H7	117.5°	90.0°
C12	C11	N01	123.9°	90.0°
C11	C12	C13	125.8°	90.0°
C11	C12	H4	117.1°	90.0°
C11	N01	IR61	121.5°	90.0°
C12	C13	C14	121.9°	90.0°
C13	C12	H4	117.1°	90.0°
C12	C13	H5	119.0°	90.0°
C13	C14	C15	113.8°	90.0°
C14	C13	H5	119.1°	90.0°
C13	C14	H6	123.1°	90.0°
C15	C14	H6	123.1°	90.0°
C14	C15	H7	117.6°	90.0°
C17	C16	S62	121.4°	90.0°
C16	C17	C18	106.7°	90.0°
C16	C17	IR61	125.0°	90.0°
C16	S62	C19	83.4°	90.0°
C18	C17	IR61	128.2°	90.0°
C17	C18	C19	114.8°	90.0°
C17	C18	C23	126.5°	90.0°
C17	IR61	C24	153.4°	90.0°
C17	IR61	N01	64.0°	90.0°
C17	IR61	N02	114.4°	90.0°
C17	IR61	N03	101.5°	90.0°
C17	IR61	N04	62.8°	90.0°
C19	C18	C23	118.7°	90.0°
C18	C19	C20	121.5°	90.0°
C18	C19	S62	113.6°	90.0°
C18	C23	C22	119.9°	90.0°
C18	C23	H11	120.1°	90.0°
C20	C19	S62	124.9°	90.0°
C19	C20	C21	118.9°	90.0°
C19	C20	H8	120.5°	90.0°
C20	C21	C22	120.3°	90.0°
C21	C20	H8	120.5°	90.0°
C20	C21	H9	119.9°	90.0°
C21	C22	C23	120.8°	90.0°
C22	C21	H9	119.9°	90.0°
C21	C22	H10	119.6°	90.0°
C23	C22	H10	119.6°	90.0°
C22	C23	H11	120.1°	90.0°
C25	C24	C27	115.9°	90.0°
C25	C24	IR61	146.3°	90.0°
C24	C25	C26	110.8°	90.0°
C24	C25	C40	129.9°	90.0°
C27	C24	IR61	97.1°	90.0°
C24	C27	C28	122.4°	90.0°
C24	C27	S63	110.5°	90.0°
C24	IR61	N01	101.1°	90.0°
C24	IR61	N02	92.2°	90.0°
C24	IR61	N03	78.6°	90.0°
C24	IR61	N04	96.6°	90.0°
C26	C25	C40	119.3°	90.0°
C25	C26	C37	121.6°	90.0°
C25	C26	S63	113.0°	90.0°
C25	C40	C39	119.0°	90.0°
C25	C40	H21	120.5°	90.0°
C37	C26	S63	125.4°	90.0°
C26	C37	C38	118.4°	90.0°
C26	C37	H18	120.8°	90.0°
C26	S63	C27	89.6°	90.0°
C28	C27	S63	127.0°	90.0°
C27	C28	C29	124.0°	90.0°
C27	C28	N02	120.3°	90.0°
C29	C28	N02	115.7°	90.0°
C28	C29	C30	121.6°	90.0°
C28	C29	H12	119.2°	90.0°
C28	N02	C32	125.1°	90.0°
C28	N02	IR61	107.7°	90.0°
C29	C30	C31	120.5°	90.0°
C30	C29	H12	119.2°	90.0°
C29	C30	H13	119.7°	90.0°
C30	C31	C32	117.6°	90.0°
C30	C31	C36	124.1°	90.0°
C31	C30	H13	119.7°	90.0°
C32	C31	C36	118.3°	90.0°
C31	C32	C33	118.9°	90.0°
C31	C32	N02	119.4°	90.0°
C31	C36	C35	121.9°	90.0°
C31	C36	H17	119.1°	90.0°
C33	C32	N02	121.7°	90.0°
C32	C33	C34	122.4°	90.0°
C32	C33	H14	118.8°	90.0°
C32	N02	IR61	127.2°	90.0°
C33	C34	C35	118.0°	90.0°
C34	C33	H14	118.8°	90.0°
C33	C34	H15	121.0°	90.0°
C34	C35	C36	120.5°	90.0°
C35	C34	H15	120.9°	90.0°
C34	C35	H16	119.8°	90.0°
C36	C35	H16	119.7°	90.0°
C35	C36	H17	119.1°	90.0°
C37	C38	C39	120.5°	90.0°
C38	C37	H18	120.8°	90.0°
C37	C38	H19	119.8°	90.0°
C38	C39	C40	121.2°	90.0°
C39	C38	H19	119.7°	90.0°
C38	C39	H20	119.4°	90.0°
C40	C39	H20	119.4°	90.0°
C39	C40	H21	120.5°	90.0°
C42	C41	C47	121.3°	90.0°
C42	C41	N03	115.4°	90.0°
C41	C42	C46	124.5°	90.0°
C41	C42	N04	112.5°	90.0°
C47	C41	N03	123.2°	90.0°
C41	C47	C48	121.5°	90.0°
C41	C47	H26	119.3°	90.0°
C41	N03	C50	111.7°	90.0°
C41	N03	IR61	126.9°	90.0°
C46	C42	N04	123.0°	90.0°
C42	C46	C45	119.5°	90.0°
C42	C46	H25	120.3°	90.0°
C42	N04	C43	117.1°	90.0°
C42	N04	IR61	126.8°	90.0°
C44	C43	N04	123.4°	90.0°
C43	C44	C45	118.5°	90.0°
C44	C43	H22	118.3°	90.0°
C43	C44	H23	120.7°	90.0°
N04	C43	H22	118.3°	90.0°
C43	N04	IR61	116.1°	90.0°
C44	C45	C46	118.5°	90.0°
C45	C44	H23	120.8°	90.0°
C44	C45	H24	120.7°	90.0°
C46	C45	H24	120.8°	90.0°
C45	C46	H25	120.2°	90.0°
C47	C48	C49	116.1°	90.0°
C48	C47	H26	119.2°	90.0°
C47	C48	H27	121.9°	90.0°
C48	C49	C50	117.8°	90.0°
C48	C49	C51	124.3°	90.0°
C49	C48	H27	122.0°	90.0°
C50	C49	C51	117.9°	90.0°
C49	C50	N03	129.6°	90.0°
C49	C50	H28	115.2°	90.0°
C49	C51	N05	96.4°	90.0°
C49	C51	H29	112.6°	90.0°
C49	C51	H30	112.6°	90.0°
C50	N03	IR61	121.1°	90.0°
N03	C50	H28	115.2°	90.0°
C51	N05	C52	125.2°	90.0°
N05	C51	H29	112.6°	90.0°
N05	C51	H30	112.6°	90.0°
C51	N05	H38	117.4°	90.0°
C53	C52	N05	121.2°	90.0°
C53	C52	O60	121.0°	90.0°
C52	C53	C54	114.8°	90.0°
C52	C53	H31	108.1°	90.0°
C52	C53	H32	108.1°	90.0°
N05	C52	O60	117.8°	90.0°
C52	N05	H38	117.4°	90.0°
C53	C54	C55	109.2°	90.0°
C54	C53	H31	108.1°	90.0°
C54	C53	H32	108.1°	90.0°
C53	C54	H33	109.5°	90.0°
C53	C54	H34	109.5°	90.0°
C54	C55	C56	120.4°	90.0°
C54	C55	C59	121.6°	90.0°
C55	C54	H33	109.5°	90.0°
C55	C54	H34	109.5°	90.0°
C56	C55	C59	118.0°	90.0°
C55	C56	N57	120.5°	90.0°
C55	C56	H35	119.8°	90.0°
C55	C59	C58	118.7°	90.0°
C55	C59	H37	120.7°	90.0°
N57	C56	H35	119.8°	90.0°
C59	C58	H36	119.3°	90.0°
C58	C59	H37	120.6°	90.0°
N01	IR61	N02	125.6°	90.0°
N01	IR61	N03	146.3°	90.0°
N01	IR61	N04	88.7°	90.0°
N02	IR61	N03	87.8°	90.0°
N02	IR61	N04	142.1°	90.0°
N03	IR61	N04	58.3°	90.0°
H29	C51	H30	109.5°	90.0°
H31	C53	H32	109.5°	90.0°
H33	C54	H34	109.4°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C58	C06	N57	H1	180.0°	90.0°
C06	C58	C59	C55	0.4°	90.0°
C58	C06	N57	C56	0.2°	90.0°
C06	C58	C59	H36	180.0°	90.0°
C06	C58	C59	H37	179.6°	90.0°
C06	N57	C56	C55	0.1°	90.0°
N57	C06	C58	C59	0.4°	90.0°
C06	N57	C56	H35	179.9°	90.0°
N57	C06	C58	H36	179.6°	90.0°
C08	C07	C16	N01	178.3°	90.0°
C07	C08	C09	H2	180.0°	90.0°
C07	C08	C09	C10	0.2°	90.0°
C08	C07	N01	C11	3.7°	90.0°
C08	C07	C16	C17	178.7°	90.0°
C08	C07	C16	S62	1.1°	90.0°
C08	C07	N01	IR61	177.3°	90.0°
C07	C08	C09	H3	179.8°	90.0°
C16	C07	C08	C09	179.5°	90.0°
C16	C07	N01	C11	178.3°	90.0°
C07	C16	C17	S62	177.9°	90.0°
C07	C16	C17	C18	180.0°	90.0°
C07	C16	C17	IR61	3.1°	90.0°
C07	C16	S62	C19	178.9°	90.0°
C16	C07	N01	IR61	4.7°	90.0°
C16	C07	C08	H2	0.5°	90.0°
N01	C07	C08	C09	2.5°	90.0°
C07	N01	C11	C10	3.1°	90.0°
C07	N01	C11	C12	177.3°	90.0°
C07	N01	C11	IR61	174.4°	90.0°
N01	C07	C16	C17	0.4°	90.0°
N01	C07	C16	S62	177.2°	90.0°
C07	N01	IR61	C17	4.5°	90.0°
C07	N01	IR61	C24	161.1°	90.0°
C07	N01	IR61	N02	98.0°	90.0°
C07	N01	IR61	N03	75.0°	90.0°
N01	C07	C08	H2	177.5°	90.0°
C07	N01	IR61	N04	64.6°	90.0°
C08	C09	C10	H3	180.0°	90.0°
C08	C09	C10	C11	0.1°	90.0°
C08	C09	C10	C15	180.0°	90.0°
C09	C10	C11	C15	179.8°	90.0°
C09	C10	C11	C12	178.7°	90.0°
C09	C10	C11	N01	1.6°	90.0°
C09	C10	C15	C14	179.9°	90.0°
C10	C09	C08	H2	179.8°	90.0°
C09	C10	C15	H7	0.1°	90.0°
C10	C11	C12	N01	179.7°	90.0°
C10	C11	C12	C13	3.0°	90.0°
C11	C10	C15	C14	0.2°	90.0°
C10	C11	N01	IR61	177.5°	90.0°
C11	C10	C09	H3	179.9°	90.0°
C10	C11	C12	H4	177.0°	90.0°
C11	C10	C15	H7	179.8°	90.0°
C15	C10	C11	C12	1.5°	90.0°
C15	C10	C11	N01	178.3°	90.0°
C10	C15	C14	C13	0.2°	90.0°
C10	C15	C14	H7	180.0°	90.0°
C15	C10	C09	H3	0.0°	90.0°
C10	C15	C14	H6	179.8°	90.0°
C11	C12	C13	H4	180.0°	90.0°
C11	C12	C13	C14	3.3°	90.0°
C12	C11	N01	IR61	2.9°	90.0°
C11	C12	C13	H5	176.7°	90.0°
N01	C11	C12	C13	176.7°	90.0°
C11	N01	IR61	C17	177.4°	90.0°
C11	N01	IR61	C24	26.0°	90.0°
C11	N01	IR61	N02	74.8°	90.0°
C11	N01	IR61	N03	112.1°	90.0°
N01	C11	C12	H4	3.2°	90.0°
C11	N01	IR61	N04	122.5°	90.0°
C12	C13	C14	H5	180.0°	90.0°
C12	C13	C14	C15	1.6°	90.0°
C12	C13	C14	H6	178.4°	90.0°
C13	C14	C15	H6	180.0°	90.0°
C14	C13	C12	H4	176.7°	90.0°
C13	C14	C15	H7	179.8°	90.0°
C15	C14	C13	H5	178.4°	90.0°
C16	C17	C18	IR61	176.8°	90.0°
C16	C17	C18	C19	1.4°	90.0°
C16	C17	C18	C23	179.3°	90.0°
C17	C16	S62	C19	1.7°	90.0°
C16	C17	IR61	C24	64.5°	90.0°
C16	C17	IR61	N01	4.1°	90.0°
C16	C17	IR61	N02	115.3°	90.0°
C16	C17	IR61	N03	151.9°	90.0°
C16	C17	IR61	N04	106.9°	90.0°
S62	C16	C17	C18	2.1°	90.0°
S62	C16	C17	IR61	179.0°	90.0°
C16	S62	C19	C18	0.7°	90.0°
C16	S62	C19	C20	179.5°	90.0°
C17	C18	C19	C23	179.4°	90.0°
C17	C18	C19	C20	179.6°	90.0°
C17	C18	C19	S62	0.3°	90.0°
C17	C18	C23	C22	180.0°	90.0°
C18	C17	IR61	C24	119.2°	90.0°
C18	C17	IR61	N01	179.7°	90.0°
C18	C17	IR61	N02	61.0°	90.0°
C18	C17	IR61	N03	31.9°	90.0°
C17	C18	C23	H11	0.0°	90.0°
C18	C17	IR61	N04	76.8°	90.0°
IR61	C17	C18	C19	178.2°	90.0°
IR61	C17	C18	C23	2.5°	90.0°
C17	IR61	C24	C25	6.7°	90.0°
C17	IR61	C24	C27	175.2°	90.0°
C17	IR61	C24	N01	52.8°	90.0°
C17	IR61	C24	N02	179.8°	90.0°
C17	IR61	C24	N03	92.8°	90.0°
C17	IR61	C24	N04	37.1°	90.0°
C17	IR61	N02	C28	176.3°	90.0°
C17	IR61	N02	C32	2.5°	90.0°
C17	IR61	N03	C41	44.2°	90.0°
C17	IR61	N04	C42	123.0°	90.0°
C17	IR61	N04	C43	55.2°	90.0°
C17	IR61	N03	C50	129.6°	90.0°
C17	IR61	N01	N02	102.5°	90.0°
C17	IR61	N01	N03	70.5°	90.0°
C17	IR61	N01	N04	60.1°	90.0°
C17	IR61	N02	N03	101.6°	90.0°
C17	IR61	N02	N04	76.5°	90.0°
C17	IR61	N03	N04	47.6°	90.0°
C18	C19	C20	S62	179.8°	90.0°
C18	C19	C20	C21	0.1°	90.0°
C19	C18	C23	C22	0.7°	90.0°
C18	C19	C20	H8	179.9°	90.0°
C19	C18	C23	H11	179.4°	90.0°
C23	C18	C19	C20	0.2°	90.0°
C23	C18	C19	S62	179.7°	90.0°
C18	C23	C22	C21	0.9°	90.0°
C18	C23	C22	H11	180.0°	90.0°
C18	C23	C22	H10	179.2°	90.0°
C19	C20	C21	H8	180.0°	90.0°
C19	C20	C21	C22	0.0°	90.0°
C19	C20	C21	H9	180.0°	90.0°
S62	C19	C20	C21	180.0°	90.0°
S62	C19	C20	H8	0.0°	90.0°
C20	C21	C22	H9	180.0°	90.0°
C20	C21	C22	C23	0.5°	90.0°
C20	C21	C22	H10	179.5°	90.0°
C21	C22	C23	H10	180.0°	90.0°
C22	C21	C20	H8	180.0°	90.0°
C21	C22	C23	H11	179.2°	90.0°
C23	C22	C21	H9	179.5°	90.0°
C25	C24	C27	IR61	172.9°	90.0°
C24	C25	C26	C40	178.9°	90.0°
C24	C25	C26	C37	177.7°	90.0°
C24	C25	C26	S63	2.0°	90.0°
C25	C24	C27	C28	177.9°	90.0°
C25	C24	C27	S63	4.1°	90.0°
C24	C25	C40	C39	177.5°	90.0°
C25	C24	IR61	N01	46.2°	90.0°
C25	C24	IR61	N02	173.1°	90.0°
C25	C24	IR61	N03	99.5°	90.0°
C24	C25	C40	H21	2.6°	90.0°
C25	C24	IR61	N04	43.8°	90.0°
C27	C24	C25	C26	4.0°	90.0°
C27	C24	C25	C40	177.2°	90.0°
C24	C27	S63	C26	2.3°	90.0°
C24	C27	C28	S63	177.6°	90.0°
C24	C27	C28	C29	176.9°	90.0°
C24	C27	C28	N02	3.0°	90.0°
C27	C24	IR61	N01	122.3°	90.0°
C27	C24	IR61	N02	4.7°	90.0°
C27	C24	IR61	N03	92.0°	90.0°
C27	C24	IR61	N04	147.7°	90.0°
IR61	C24	C25	C26	171.3°	90.0°
IR61	C24	C25	C40	9.9°	90.0°
IR61	C24	C27	C28	5.0°	90.0°
IR61	C24	C27	S63	177.0°	90.0°
C24	IR61	N02	C28	3.7°	90.0°
C24	IR61	N02	C32	177.6°	90.0°
C24	IR61	N03	C41	108.6°	90.0°
C24	IR61	N04	C42	74.7°	90.0°
C24	IR61	N04	C43	107.0°	90.0°
C24	IR61	N03	C50	77.6°	90.0°
C24	IR61	N01	N02	100.9°	90.0°
C24	IR61	N01	N03	86.1°	90.0°
C24	IR61	N01	N04	96.4°	90.0°
C24	IR61	N02	N03	78.5°	90.0°
C24	IR61	N02	N04	103.6°	90.0°
C24	IR61	N03	N04	105.2°	90.0°
C25	C26	C37	S63	179.7°	90.0°
C25	C26	S63	C27	0.2°	90.0°
C25	C26	C37	C38	0.6°	90.0°
C26	C25	C40	C39	1.2°	90.0°
C25	C26	C37	H18	179.3°	90.0°
C26	C25	C40	H21	178.7°	90.0°
C40	C25	C26	C37	1.2°	90.0°
C40	C25	C26	S63	179.1°	90.0°
C25	C40	C39	C38	0.8°	90.0°
C25	C40	C39	H21	180.0°	90.0°
C25	C40	C39	H20	179.2°	90.0°
C37	C26	S63	C27	179.9°	90.0°
C26	C37	C38	H18	180.0°	90.0°
C26	C37	C38	C39	0.1°	90.0°
C26	C37	C38	H19	179.9°	90.0°
C26	S63	C27	C28	179.8°	90.0°
S63	C26	C37	C38	179.6°	90.0°
S63	C26	C37	H18	0.4°	90.0°
C27	C28	C29	N02	179.9°	90.0°
C27	C28	C29	C30	179.9°	90.0°
C27	C28	N02	C32	179.6°	90.0°
C27	C28	N02	IR61	1.7°	90.0°
C27	C28	C29	H12	0.1°	90.0°
S63	C27	C28	C29	0.6°	90.0°
S63	C27	C28	N02	179.4°	90.0°
C28	C29	C30	H12	180.0°	90.0°
C28	C29	C30	C31	0.1°	90.0°
C29	C28	N02	C32	0.4°	90.0°
C29	C28	N02	IR61	178.4°	90.0°
C28	C29	C30	H13	179.9°	90.0°
N02	C28	C29	C30	0.1°	90.0°
C28	N02	C32	C31	0.5°	90.0°
C28	N02	C32	C33	179.8°	90.0°
C28	N02	C32	IR61	178.5°	90.0°
C28	N02	IR61	N01	101.7°	90.0°
C28	N02	IR61	N03	82.1°	90.0°
N02	C28	C29	H12	180.0°	90.0°
C28	N02	IR61	N04	107.3°	90.0°
C29	C30	C31	H13	180.0°	90.0°
C29	C30	C31	C32	0.0°	90.0°
C29	C30	C31	C36	179.9°	90.0°
C30	C31	C32	C36	180.0°	90.0°
C30	C31	C32	C33	179.6°	90.0°
C30	C31	C32	N02	0.3°	90.0°
C30	C31	C36	C35	179.9°	90.0°
C31	C30	C29	H12	179.9°	90.0°
C30	C31	C36	H17	0.1°	90.0°
C31	C32	C33	N02	179.3°	90.0°
C31	C32	C33	C34	0.9°	90.0°
C32	C31	C36	C35	0.1°	90.0°
C31	C32	N02	IR61	178.0°	90.0°
C32	C31	C30	H13	180.0°	90.0°
C31	C32	C33	H14	179.1°	90.0°
C32	C31	C36	H17	179.9°	90.0°
C36	C31	C32	C33	0.5°	90.0°
C36	C31	C32	N02	179.8°	90.0°
C31	C36	C35	C34	0.1°	90.0°
C31	C36	C35	H17	180.0°	90.0°
C36	C31	C30	H13	0.1°	90.0°
C31	C36	C35	H16	179.9°	90.0°
C32	C33	C34	H14	180.0°	90.0°
C32	C33	C34	C35	0.9°	90.0°
C33	C32	N02	IR61	1.3°	90.0°
C32	C33	C34	H15	179.1°	90.0°
N02	C32	C33	C34	179.9°	90.0°
C32	N02	IR61	N01	77.0°	90.0°
C32	N02	IR61	N03	99.1°	90.0°
N02	C32	C33	H14	0.2°	90.0°
C32	N02	IR61	N04	74.0°	90.0°
C33	C34	C35	H15	180.0°	90.0°
C33	C34	C35	C36	0.5°	90.0°
C33	C34	C35	H16	179.5°	90.0°
C34	C35	C36	H16	180.0°	90.0°
C35	C34	C33	H14	179.1°	90.0°
C34	C35	C36	H17	179.9°	90.0°
C36	C35	C34	H15	179.5°	90.0°
C37	C38	C39	H19	180.0°	90.0°
C37	C38	C39	C40	0.2°	90.0°
C37	C38	C39	H20	179.8°	90.0°
C38	C39	C40	H20	180.0°	90.0°
C39	C38	C37	H18	179.8°	90.0°
C38	C39	C40	H21	179.2°	90.0°
C40	C39	C38	H19	179.8°	90.0°
C42	C41	C47	N03	178.0°	90.0°
C41	C42	C46	N04	180.0°	90.0°
C41	C42	N04	C43	179.8°	90.0°
C41	C42	C46	C45	180.0°	90.0°
C42	C41	C47	C48	179.5°	90.0°
C42	C41	N03	C50	178.4°	90.0°
C42	C41	N03	IR61	4.1°	90.0°
C41	C42	C46	H25	0.1°	90.0°
C42	C41	C47	H26	0.5°	90.0°
C41	C42	N04	IR61	1.6°	90.0°
C47	C41	C42	C46	0.4°	90.0°
C47	C41	C42	N04	179.6°	90.0°
C41	C47	C48	H26	180.0°	90.0°
C41	C47	C48	C49	1.2°	90.0°
C47	C41	N03	C50	3.5°	90.0°
C47	C41	N03	IR61	177.8°	90.0°
C41	C47	C48	H27	178.8°	90.0°
N03	C41	C42	C46	178.5°	90.0°
N03	C41	C42	N04	1.5°	90.0°
N03	C41	C47	C48	1.5°	90.0°
C41	N03	C50	C49	3.3°	90.0°
C41	N03	C50	IR61	174.7°	90.0°
C41	N03	IR61	N01	15.6°	90.0°
C41	N03	IR61	N02	158.7°	90.0°
N03	C41	C47	H26	178.5°	90.0°
C41	N03	C50	H28	176.8°	90.0°
C41	N03	IR61	N04	3.4°	90.0°
C46	C42	N04	C43	0.2°	90.0°
C42	C46	C45	C44	0.5°	90.0°
C42	C46	C45	H25	180.0°	90.0°
C42	C46	C45	H24	179.5°	90.0°
C46	C42	N04	IR61	178.5°	90.0°
C42	N04	C43	C44	0.1°	90.0°
C42	N04	C43	IR61	178.4°	90.0°
N04	C42	C46	C45	0.0°	90.0°
C42	N04	IR61	N01	175.8°	90.0°
C42	N04	IR61	N02	27.4°	90.0°
C42	N04	IR61	N03	2.5°	90.0°
C42	N04	C43	H22	179.9°	90.0°
N04	C42	C46	H25	180.0°	90.0°
C44	C43	N04	H22	180.0°	90.0°
C43	C44	C45	H23	180.0°	90.0°
C43	C44	C45	C46	0.6°	90.0°
C43	C44	C45	H24	179.4°	90.0°
C44	C43	N04	IR61	178.5°	90.0°
N04	C43	C44	C45	0.4°	90.0°
C43	N04	IR61	N01	6.0°	90.0°
C43	N04	IR61	N02	150.8°	90.0°
C43	N04	IR61	N03	179.3°	90.0°
N04	C43	C44	H23	179.6°	90.0°
C44	C45	C46	H24	180.0°	90.0°
C45	C44	C43	H22	179.6°	90.0°
C44	C45	C46	H25	179.5°	90.0°
C46	C45	C44	H23	179.4°	90.0°
C47	C48	C49	H27	180.0°	90.0°
C47	C48	C49	C50	1.6°	90.0°
C47	C48	C49	C51	179.0°	90.0°
C48	C49	C50	C51	177.6°	90.0°
C48	C49	C50	N03	0.8°	90.0°
C48	C49	C51	N05	126.9°	90.0°
C49	C48	C47	H26	178.8°	90.0°
C48	C49	C50	H28	179.3°	90.0°
C48	C49	C51	H29	115.3°	90.0°
C48	C49	C51	H30	9.1°	90.0°
C49	C50	N03	H28	180.0°	90.0°
C50	C49	C51	N05	50.5°	90.0°
C49	C50	N03	IR61	177.9°	90.0°
C50	C49	C48	H27	178.5°	90.0°
C50	C49	C51	H29	67.3°	90.0°
C50	C49	C51	H30	168.3°	90.0°
C51	C49	C50	N03	176.8°	90.0°
C49	C51	N05	H29	117.8°	90.0°
C49	C51	N05	H30	117.8°	90.0°
C49	C51	N05	C52	90.5°	90.0°
C51	C49	C48	H27	1.0°	90.0°
C51	C49	C50	H28	3.2°	90.0°
C49	C51	H29	H30	126.1°	90.0°
C49	C51	N05	H38	89.5°	90.0°
C50	N03	IR61	N01	170.6°	90.0°
C50	N03	IR61	N02	15.1°	90.0°
C50	N03	IR61	N04	177.2°	90.0°
C51	N05	C52	C53	177.7°	90.0°
C51	N05	C52	H38	180.0°	90.0°
C51	N05	C52	O60	2.5°	90.0°
N05	C51	H29	H30	126.2°	90.0°
C53	C52	N05	O60	179.9°	90.0°
C52	C53	C54	H31	120.8°	90.0°
C52	C53	C54	H32	120.8°	90.0°
C52	C53	C54	C55	97.4°	90.0°
C52	C53	H31	H32	117.6°	90.0°
C52	C53	C54	H33	22.6°	90.0°
C52	C53	C54	H34	142.7°	90.0°
C53	C52	N05	H38	2.3°	90.0°
N05	C52	C53	C54	130.9°	90.0°
C52	N05	C51	H29	151.7°	90.0°
C52	N05	C51	H30	27.3°	90.0°
N05	C52	C53	H31	108.4°	90.0°
N05	C52	C53	H32	10.1°	90.0°
O60	C52	C53	C54	49.0°	90.0°
O60	C52	C53	H31	71.8°	90.0°
O60	C52	C53	H32	169.8°	90.0°
O60	C52	N05	H38	177.5°	90.0°
C53	C54	C55	H33	120.0°	90.0°
C53	C54	C55	H34	120.0°	90.0°
C53	C54	C55	C56	153.8°	90.0°
C53	C54	C55	C59	26.1°	90.0°
C54	C53	H31	H32	117.6°	90.0°
C53	C54	H33	H34	120.1°	90.0°
C54	C55	C56	C59	179.9°	90.0°
C54	C55	C56	N57	179.8°	90.0°
C54	C55	C59	C58	179.7°	90.0°
C55	C54	C53	H31	141.9°	90.0°
C55	C54	C53	H32	23.4°	90.0°
C55	C54	H33	H34	120.1°	90.0°
C54	C55	C56	H35	0.2°	90.0°
C54	C55	C59	H37	0.3°	90.0°
C55	C56	N57	H35	180.0°	90.0°
C56	C55	C59	C58	0.2°	90.0°
C56	C55	C54	H33	33.8°	90.0°
C56	C55	C54	H34	86.2°	90.0°
C56	C55	C59	H37	179.8°	90.0°
C59	C55	C56	N57	0.1°	90.0°
C55	C59	C58	H37	180.0°	90.0°
C59	C55	C54	H33	146.1°	90.0°
C59	C55	C54	H34	93.9°	90.0°
C59	C55	C56	H35	179.9°	90.0°
C55	C59	C58	H36	179.6°	90.0°
C56	N57	C06	H1	179.8°	90.0°
C59	C58	C06	H1	179.7°	90.0°
N01	IR61	N02	N03	176.1°	90.0°
N01	IR61	N02	N04	151.0°	90.0°
N01	IR61	N03	N04	12.2°	90.0°
N02	IR61	N03	N04	162.1°	90.0°
IR61	N03	C50	H28	2.1°	90.0°
H1	C06	C58	H36	0.4°	90.0°
H2	C08	C09	H3	0.2°	90.0°
H4	C12	C13	H5	3.3°	90.0°
H5	C13	C14	H6	1.7°	90.0°
H6	C14	C15	H7	0.2°	90.0°
H8	C20	C21	H9	0.0°	90.0°
H9	C21	C22	H10	0.5°	90.0°
H10	C22	C23	H11	0.8°	90.0°
H12	C29	C30	H13	0.2°	90.0°
H14	C33	C34	H15	0.9°	90.0°
H15	C34	C35	H16	0.5°	90.0°
H16	C35	C36	H17	0.1°	90.0°
H18	C37	C38	H19	0.2°	90.0°
H19	C38	C39	H20	0.2°	90.0°
H20	C39	C40	H21	0.8°	90.0°
H22	C43	C44	H23	0.4°	90.0°
H22	C43	N04	IR61	1.5°	90.0°
H23	C44	C45	H24	0.6°	90.0°
H24	C45	C46	H25	0.5°	90.0°
H26	C47	C48	H27	1.2°	90.0°
H29	C51	N05	H38	28.3°	90.0°
H30	C51	N05	H38	152.7°	90.0°
H31	C53	C54	H33	98.2°	90.0°
H31	C53	C54	H34	21.9°	90.0°
H32	C53	C54	H33	143.4°	90.0°
H32	C53	C54	H34	96.6°	90.0°
H36	C58	C59	H37	0.4°	90.0°

Release date:	2023-02-01
Definition date:	2022-10-26
Last modified:	2023-01-27
Release status:	REL
Processing site:	RCSB
Derived from:	8EXB