X1I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F10	C02	sing	0.00Å	1.35Å
C02	C05	doub	0.00Å	1.40Å	Aromatic
C02	C06	sing	0.00Å	1.40Å	Aromatic
C05	C04	sing	0.00Å	1.40Å	Aromatic
C52	C51	doub	0.00Å	1.39Å	Aromatic
C52	N53	sing	0.00Å	1.34Å	Aromatic
C42	N43	doub	0.00Å	1.47Å
C42	C37	sing	0.00Å	1.53Å
C61	C57	sing	0.00Å	1.54Å
C13	C14	doub	0.00Å	1.40Å	Aromatic
C13	C09	sing	0.00Å	1.39Å	Aromatic
N43	C44	sing	0.00Å	1.48Å
C51	C47	sing	0.00Å	1.39Å	Aromatic
C60	C57	sing	0.00Å	1.54Å
C14	C11	sing	0.00Å	1.41Å	Aromatic
C06	C09	sing	0.00Å	1.49Å
C06	C03	doub	0.00Å	1.41Å	Aromatic
C57	O56	sing	0.00Å	1.43Å
C57	C59	sing	0.00Å	1.54Å
C09	N12	doub	0.00Å	1.32Å	Aromatic
N53	C49	doub	0.00Å	1.34Å	Aromatic
C04	F08	sing	0.00Å	1.35Å
C04	C01	doub	0.00Å	1.41Å	Aromatic
C37	C41	doub	0.00Å	1.40Å	Aromatic
C37	C40	sing	0.00Å	1.40Å	Aromatic
C44	C45	sing	0.00Å	1.53Å
C44	O48	doub	0.00Å	1.21Å
C47	C46	sing	0.00Å	1.52Å
C47	C50	doub	0.00Å	1.39Å	Aromatic
O56	C55	sing	0.00Å	1.43Å
C45	C46	sing	0.00Å	1.53Å
C45	N54	sing	0.00Å	1.47Å
C11	C15	doub	0.00Å	1.01Å	Aromatic
C41	N38	sing	0.00Å	1.33Å	Aromatic
C40	C39	doub	0.00Å	1.40Å	Aromatic
C03	C01	sing	0.00Å	1.40Å	Aromatic
C03	IR07	sing	0.00Å	2.02Å
N12	C15	sing	0.00Å	1.34Å	Aromatic
N12	IR07	sing	0.00Å	2.00Å
C49	C50	sing	0.00Å	1.39Å	Aromatic
C55	N54	sing	0.00Å	1.46Å
C55	O58	doub	0.00Å	1.21Å
N38	C36	doub	0.00Å	1.33Å	Aromatic
N38	IR07	sing	0.00Å	2.00Å
C39	C36	sing	0.00Å	1.39Å	Aromatic
F25	C22	sing	0.00Å	1.35Å
C19	C22	doub	0.00Å	1.40Å	Aromatic
C19	C17	sing	0.00Å	1.40Å	Aromatic
C36	C33	sing	0.00Å	1.48Å
IR07	C17	sing	0.00Å	2.01Å
IR07	N16	sing	0.00Å	2.01Å
IR07	N27	sing	0.00Å	2.01Å
C22	C18	sing	0.00Å	1.40Å	Aromatic
C17	C20	doub	0.00Å	1.40Å	Aromatic
C33	N16	doub	0.00Å	1.33Å	Aromatic
C33	C34	sing	0.00Å	1.40Å	Aromatic
N16	C32	sing	0.00Å	1.33Å	Aromatic
C18	C21	doub	0.00Å	1.40Å	Aromatic
N27	C30	doub	0.00Å	1.34Å	Aromatic
N27	C23	sing	0.00Å	1.34Å	Aromatic
C20	C21	sing	0.00Å	1.40Å	Aromatic
C20	C23	sing	0.00Å	1.49Å
C34	C31	doub	0.00Å	1.39Å	Aromatic
C30	C26	sing	0.00Å	1.40Å	Aromatic
C21	F24	sing	0.00Å	1.35Å
C23	C28	doub	0.00Å	1.40Å	Aromatic
C32	C35	doub	0.00Å	1.40Å	Aromatic
C31	C35	sing	0.00Å	1.40Å	Aromatic
C26	C29	doub	0.00Å	1.40Å	Aromatic
C28	C29	sing	0.00Å	1.40Å	Aromatic
C01	H1	sing	0.00Å	1.08Å
C05	H2	sing	0.00Å	1.08Å
C11	H3	sing	0.00Å	1.08Å
C13	H4	sing	0.00Å	1.08Å
C14	H5	sing	0.00Å	1.08Å
C15	H6	sing	0.00Å	1.08Å
C18	H7	sing	0.00Å	1.08Å
C19	H8	sing	0.00Å	1.08Å
C26	H9	sing	0.00Å	1.08Å
C28	H10	sing	0.00Å	1.08Å
C29	H11	sing	0.00Å	1.08Å
C30	H12	sing	0.00Å	1.08Å
C31	H13	sing	0.00Å	1.08Å
C32	H14	sing	0.00Å	1.08Å
C34	H15	sing	0.00Å	1.08Å
C35	H16	sing	0.00Å	1.08Å
C39	H17	sing	0.00Å	1.08Å
C40	H18	sing	0.00Å	1.08Å
C41	H19	sing	0.00Å	1.08Å
C42	H20	sing	0.00Å	1.08Å
C45	H21	sing	0.00Å	1.10Å
C46	H22	sing	0.00Å	1.10Å
C46	H23	sing	0.00Å	1.10Å
C49	H24	sing	0.00Å	1.08Å
C50	H25	sing	0.00Å	1.08Å
C51	H26	sing	0.00Å	1.08Å
C52	H27	sing	0.00Å	1.08Å
C59	H28	sing	0.00Å	1.10Å
C59	H29	sing	0.00Å	1.10Å
C59	H30	sing	0.00Å	1.10Å
C60	H31	sing	0.00Å	1.10Å
C60	H32	sing	0.00Å	1.10Å
C60	H33	sing	0.00Å	1.10Å
C61	H34	sing	0.00Å	1.10Å
C61	H35	sing	0.00Å	1.10Å
C61	H36	sing	0.00Å	1.10Å
N54	H37	sing	0.00Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F10	C02	C05	118.4°	90.0°
F10	C02	C06	121.4°	90.0°
C05	C02	C06	120.1°	90.0°
C02	C05	C04	120.4°	90.0°
C02	C05	H2	119.8°	90.0°
C02	C06	C09	126.9°	90.0°
C02	C06	C03	119.2°	90.0°
C05	C04	F08	119.4°	90.0°
C05	C04	C01	120.4°	90.0°
C04	C05	H2	119.8°	90.0°
C51	C52	N53	120.0°	90.0°
C52	C51	C47	118.7°	90.0°
C52	C51	H26	120.6°	90.0°
C51	C52	H27	120.0°	90.0°
C52	N53	C49	122.1°	90.0°
N53	C52	H27	120.0°	90.0°
N43	C42	C37	118.7°	90.0°
C42	N43	C44	124.2°	90.0°
N43	C42	H20	120.7°	90.0°
C42	C37	C41	119.0°	90.0°
C42	C37	C40	120.4°	90.0°
C37	C42	H20	120.7°	90.0°
C61	C57	C60	108.6°	90.0°
C61	C57	O56	107.5°	90.0°
C61	C57	C59	108.5°	90.0°
C57	C61	H34	109.5°	90.0°
C57	C61	H35	109.5°	90.0°
C57	C61	H36	109.5°	90.0°
C14	C13	C09	114.8°	90.0°
C13	C14	C11	117.9°	90.0°
C14	C13	H4	122.6°	90.0°
C13	C14	H5	121.1°	90.0°
C13	C09	C06	128.3°	90.0°
C13	C09	N12	116.6°	90.0°
C09	C13	H4	122.6°	90.0°
N43	C44	C45	126.7°	90.0°
N43	C44	O48	119.9°	90.0°
C51	C47	C46	118.9°	90.0°
C51	C47	C50	120.2°	90.0°
C47	C51	H26	120.6°	90.0°
C60	C57	O56	111.1°	90.0°
C60	C57	C59	109.6°	90.0°
C57	C60	H31	109.5°	90.0°
C57	C60	H32	109.5°	90.0°
C57	C60	H33	109.5°	90.0°
C14	C11	C15	123.6°	90.0°
C14	C11	H3	118.2°	90.0°
C11	C14	H5	121.0°	90.0°
C09	C06	C03	113.8°	90.0°
C06	C09	N12	115.1°	90.0°
C06	C03	C01	121.3°	90.0°
C06	C03	IR07	113.3°	90.0°
O56	C57	C59	111.4°	90.0°
C57	O56	C55	125.2°	90.0°
C57	C59	H28	109.5°	90.0°
C57	C59	H29	109.4°	90.0°
C57	C59	H30	109.5°	90.0°
C09	N12	C15	121.7°	90.0°
C09	N12	IR07	116.5°	90.0°
N53	C49	C50	120.6°	90.0°
N53	C49	H24	119.7°	90.0°
F08	C04	C01	120.3°	90.0°
C04	C01	C03	118.7°	90.0°
C04	C01	H1	120.7°	90.0°
C41	C37	C40	120.6°	90.0°
C37	C41	N38	120.6°	90.0°
C37	C41	H19	119.7°	90.0°
C37	C40	C39	116.6°	90.0°
C37	C40	H18	121.7°	90.0°
C45	C44	O48	113.4°	90.0°
C44	C45	C46	124.7°	90.0°
C44	C45	N54	107.9°	90.0°
C44	C45	H21	106.2°	90.0°
C46	C47	C50	120.7°	90.0°
C47	C46	C45	104.3°	90.0°
C47	C46	H22	110.8°	90.0°
C47	C46	H23	110.8°	90.0°
C47	C50	C49	118.2°	90.0°
C47	C50	H25	120.9°	90.0°
O56	C55	N54	128.3°	90.0°
O56	C55	O58	116.6°	90.0°
C46	C45	N54	104.1°	90.0°
C46	C45	H21	106.1°	90.0°
C45	C46	H22	110.8°	90.0°
C45	C46	H23	110.7°	90.0°
C45	N54	C55	115.7°	90.0°
N54	C45	H21	106.8°	90.0°
C45	N54	H37	122.2°	90.0°
C11	C15	N12	125.4°	90.0°
C15	C11	H3	118.2°	90.0°
C11	C15	H6	117.3°	90.0°
C41	N38	C36	120.8°	90.0°
C41	N38	IR07	123.2°	90.0°
N38	C41	H19	119.7°	90.0°
C40	C39	C36	120.2°	90.0°
C40	C39	H17	119.8°	90.0°
C39	C40	H18	121.7°	90.0°
C01	C03	IR07	125.5°	90.0°
C03	C01	H1	120.7°	90.0°
C03	IR07	N12	81.3°	90.0°
C03	IR07	N38	95.4°	90.0°
C03	IR07	C17	80.6°	90.0°
C03	IR07	N16	175.0°	90.0°
C03	IR07	N27	107.1°	90.0°
C15	N12	IR07	121.8°	90.0°
N12	C15	H6	117.3°	90.0°
N12	IR07	N38	80.0°	90.0°
N12	IR07	C17	96.2°	90.0°
N12	IR07	N16	96.5°	90.0°
N12	IR07	N27	170.3°	90.0°
C50	C49	H24	119.7°	90.0°
C49	C50	H25	120.9°	90.0°
N54	C55	O58	115.1°	90.0°
C55	N54	H37	122.1°	90.0°
C36	N38	IR07	116.0°	90.0°
N38	C36	C39	121.2°	90.0°
N38	C36	C33	114.4°	90.0°
N38	IR07	C17	174.9°	90.0°
N38	IR07	N16	79.8°	90.0°
N38	IR07	N27	103.6°	90.0°
C39	C36	C33	124.4°	90.0°
C36	C39	H17	119.9°	90.0°
F25	C22	C19	120.2°	90.0°
F25	C22	C18	120.1°	90.0°
C22	C19	C17	119.1°	90.0°
C19	C22	C18	119.7°	90.0°
C22	C19	H8	120.5°	90.0°
C19	C17	IR07	123.5°	90.0°
C19	C17	C20	121.9°	90.0°
C17	C19	H8	120.4°	90.0°
C36	C33	N16	114.4°	90.0°
C36	C33	C34	123.7°	90.0°
C17	IR07	N16	104.1°	90.0°
C17	IR07	N27	80.7°	90.0°
IR07	C17	C20	114.6°	90.0°
N16	IR07	N27	75.6°	90.0°
IR07	N16	C33	115.5°	90.0°
IR07	N16	C32	124.5°	90.0°
IR07	N27	C30	121.9°	90.0°
IR07	N27	C23	116.6°	90.0°
C22	C18	C21	120.4°	90.0°
C22	C18	H7	119.8°	90.0°
C17	C20	C21	118.3°	90.0°
C17	C20	C23	113.4°	90.0°
N16	C33	C34	121.9°	90.0°
C33	N16	C32	120.0°	90.0°
C33	C34	C31	120.0°	90.0°
C33	C34	H15	120.0°	90.0°
N16	C32	C35	120.7°	90.0°
N16	C32	H14	119.7°	90.0°
C18	C21	C20	120.6°	90.0°
C18	C21	F24	118.2°	90.0°
C21	C18	H7	119.8°	90.0°
C30	N27	C23	121.4°	90.0°
N27	C30	C26	121.1°	90.0°
N27	C30	H12	119.5°	90.0°
N27	C23	C20	114.5°	90.0°
N27	C23	C28	120.4°	90.0°
C21	C20	C23	128.2°	90.0°
C20	C21	F24	121.2°	90.0°
C20	C23	C28	125.1°	90.0°
C34	C31	C35	116.5°	90.0°
C34	C31	H13	121.7°	90.0°
C31	C34	H15	120.0°	90.0°
C30	C26	C29	119.2°	90.0°
C30	C26	H9	120.4°	90.0°
C26	C30	H12	119.4°	90.0°
C23	C28	C29	119.9°	90.0°
C23	C28	H10	120.0°	90.0°
C32	C35	C31	120.9°	90.0°
C35	C32	H14	119.6°	90.0°
C32	C35	H16	119.5°	90.0°
C35	C31	H13	121.8°	90.0°
C31	C35	H16	119.6°	90.0°
C26	C29	C28	118.0°	90.0°
C29	C26	H9	120.4°	90.0°
C26	C29	H11	121.0°	90.0°
C29	C28	H10	120.1°	90.0°
C28	C29	H11	121.0°	90.0°
H22	C46	H23	109.5°	90.0°
H28	C59	H29	109.5°	90.0°
H28	C59	H30	109.5°	90.0°
H29	C59	H30	109.5°	90.0°
H31	C60	H32	109.4°	90.0°
H31	C60	H33	109.4°	90.0°
H32	C60	H33	109.5°	90.0°
H34	C61	H35	109.5°	90.0°
H34	C61	H36	109.5°	90.0°
H35	C61	H36	109.4°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F10	C02	C05	C06	180.0°	90.0°
F10	C02	C05	C04	179.9°	90.0°
F10	C02	C06	C09	0.1°	90.0°
F10	C02	C06	C03	179.9°	90.0°
F10	C02	C05	H2	0.1°	90.0°
C02	C05	C04	H2	180.0°	90.0°
C05	C02	C06	C09	180.0°	90.0°
C05	C02	C06	C03	0.0°	90.0°
C02	C05	C04	F08	180.0°	90.0°
C02	C05	C04	C01	0.1°	90.0°
C06	C02	C05	C04	0.0°	90.0°
C02	C06	C09	C13	0.1°	90.0°
C02	C06	C09	C03	180.0°	90.0°
C02	C06	C09	N12	179.8°	90.0°
C02	C06	C03	C01	0.1°	90.0°
C02	C06	C03	IR07	179.9°	90.0°
C06	C02	C05	H2	180.0°	90.0°
C05	C04	F08	C01	179.9°	90.0°
C05	C04	C01	C03	0.1°	90.0°
C05	C04	C01	H1	179.9°	90.0°
C51	C52	N53	H27	180.0°	90.0°
C52	C51	C47	H26	180.0°	90.0°
C51	C52	N53	C49	0.2°	90.0°
C52	C51	C47	C46	178.3°	90.0°
C52	C51	C47	C50	2.9°	90.0°
N53	C52	C51	C47	1.5°	90.0°
C52	N53	C49	C50	0.4°	90.0°
C52	N53	C49	H24	179.6°	90.0°
N53	C52	C51	H26	178.6°	90.0°
N43	C42	C37	H20	180.0°	90.0°
N43	C42	C37	C41	102.8°	90.0°
N43	C42	C37	C40	75.0°	90.0°
C42	N43	C44	C45	179.0°	90.0°
C42	N43	C44	O48	1.2°	90.0°
C37	C42	N43	C44	13.6°	90.0°
C42	C37	C41	C40	177.8°	90.0°
C42	C37	C41	N38	178.5°	90.0°
C42	C37	C40	C39	179.1°	90.0°
C42	C37	C40	H18	0.8°	90.0°
C42	C37	C41	H19	1.5°	90.0°
C61	C57	C60	O56	118.0°	90.0°
C61	C57	C60	C59	118.4°	90.0°
C61	C57	O56	C59	118.8°	90.0°
C61	C57	O56	C55	165.8°	90.0°
C61	C57	C59	H28	180.0°	90.0°
C61	C57	C59	H29	60.0°	90.0°
C61	C57	C59	H30	60.0°	90.0°
C61	C57	C60	H31	180.0°	90.0°
C61	C57	C60	H32	60.0°	90.0°
C61	C57	C60	H33	60.0°	90.0°
C57	C61	H34	H35	120.0°	90.0°
C57	C61	H34	H36	120.0°	90.0°
C57	C61	H35	H36	120.0°	90.0°
C14	C13	C09	H4	180.0°	90.0°
C13	C14	C11	H5	180.0°	90.0°
C14	C13	C09	C06	180.0°	90.0°
C14	C13	C09	N12	0.1°	90.0°
C13	C14	C11	C15	0.2°	90.0°
C13	C14	C11	H3	179.8°	90.0°
C09	C13	C14	C11	0.1°	90.0°
C13	C09	C06	N12	179.9°	90.0°
C13	C09	C06	C03	180.0°	90.0°
C13	C09	N12	C15	0.3°	90.0°
C13	C09	N12	IR07	179.9°	90.0°
C09	C13	C14	H5	179.9°	90.0°
N43	C44	C45	O48	177.9°	90.0°
N43	C44	C45	C46	78.6°	90.0°
N43	C44	C45	N54	159.1°	90.0°
C44	N43	C42	H20	166.4°	90.0°
N43	C44	C45	H21	44.9°	90.0°
C51	C47	C46	C50	175.4°	90.0°
C51	C47	C46	C45	75.7°	90.0°
C51	C47	C50	C49	3.0°	90.0°
C51	C47	C46	H22	43.5°	90.0°
C51	C47	C46	H23	165.2°	90.0°
C51	C47	C50	H25	177.0°	90.0°
C47	C51	C52	H27	178.5°	90.0°
C60	C57	O56	C59	122.5°	90.0°
C60	C57	O56	C55	75.5°	90.0°
C60	C57	C59	H28	61.6°	90.0°
C60	C57	C59	H29	58.4°	90.0°
C60	C57	C59	H30	178.4°	90.0°
C57	C60	H31	H32	120.0°	90.0°
C57	C60	H31	H33	120.0°	90.0°
C57	C60	H32	H33	120.0°	90.0°
C60	C57	C61	H34	180.0°	90.0°
C60	C57	C61	H35	60.0°	90.0°
C60	C57	C61	H36	60.0°	90.0°
C14	C11	C15	H3	180.0°	90.0°
C14	C11	C15	N12	0.1°	90.0°
C11	C14	C13	H4	179.9°	90.0°
C14	C11	C15	H6	179.9°	90.0°
C09	C06	C03	C01	179.9°	90.0°
C09	C06	C03	IR07	0.1°	90.0°
C06	C09	N12	C15	179.8°	90.0°
C06	C09	N12	IR07	0.2°	90.0°
C06	C09	C13	H4	0.0°	90.0°
C03	C06	C09	N12	0.1°	90.0°
C06	C03	C01	C04	0.1°	90.0°
C06	C03	C01	IR07	179.8°	90.0°
C06	C03	IR07	N12	0.0°	90.0°
C06	C03	IR07	N38	79.0°	90.0°
C06	C03	IR07	C17	97.9°	90.0°
C06	C03	IR07	N16	63.7°	90.0°
C06	C03	IR07	N27	175.1°	90.0°
C06	C03	C01	H1	179.9°	90.0°
C57	O56	C55	N54	118.7°	90.0°
C57	O56	C55	O58	64.3°	90.0°
O56	C57	C59	H28	61.8°	90.0°
O56	C57	C59	H29	178.2°	90.0°
O56	C57	C59	H30	58.2°	90.0°
O56	C57	C60	H31	62.0°	90.0°
O56	C57	C60	H32	58.0°	90.0°
O56	C57	C60	H33	178.0°	90.0°
O56	C57	C61	H34	59.7°	90.0°
O56	C57	C61	H35	179.7°	90.0°
O56	C57	C61	H36	60.3°	90.0°
C59	C57	O56	C55	47.0°	90.0°
C57	C59	H28	H29	120.0°	90.0°
C57	C59	H28	H30	120.0°	90.0°
C57	C59	H29	H30	120.0°	90.0°
C59	C57	C60	H31	61.6°	90.0°
C59	C57	C60	H32	178.4°	90.0°
C59	C57	C60	H33	58.4°	90.0°
C59	C57	C61	H34	61.0°	90.0°
C59	C57	C61	H35	59.0°	90.0°
C59	C57	C61	H36	179.0°	90.0°
C09	N12	C15	C11	0.2°	90.0°
C09	N12	IR07	C03	0.1°	90.0°
C09	N12	C15	IR07	179.6°	90.0°
C09	N12	IR07	N38	97.0°	90.0°
C09	N12	IR07	C17	79.6°	90.0°
C09	N12	IR07	N16	175.4°	90.0°
C09	N12	IR07	N27	150.7°	90.0°
N12	C09	C13	H4	179.9°	90.0°
C09	N12	C15	H6	179.8°	90.0°
N53	C49	C50	C47	1.8°	90.0°
N53	C49	C50	H24	180.0°	90.0°
N53	C49	C50	H25	178.3°	90.0°
C49	N53	C52	H27	179.8°	90.0°
F08	C04	C01	C03	180.0°	90.0°
F08	C04	C01	H1	0.0°	90.0°
F08	C04	C05	H2	0.0°	90.0°
C04	C01	C03	H1	180.0°	90.0°
C04	C01	C03	IR07	180.0°	90.0°
C01	C04	C05	H2	179.9°	90.0°
C37	C41	N38	H19	180.0°	90.0°
C41	C37	C40	C39	1.4°	90.0°
C37	C41	N38	C36	0.7°	90.0°
C37	C41	N38	IR07	178.7°	90.0°
C41	C37	C40	H18	178.6°	90.0°
C41	C37	C42	H20	77.2°	90.0°
C40	C37	C41	N38	0.7°	90.0°
C37	C40	C39	H18	180.0°	90.0°
C37	C40	C39	C36	0.7°	90.0°
C37	C40	C39	H17	179.3°	90.0°
C40	C37	C41	H19	179.2°	90.0°
C40	C37	C42	H20	105.0°	90.0°
C44	C45	C46	C47	163.7°	90.0°
C44	C45	C46	N54	124.0°	90.0°
C44	C45	C46	H21	123.5°	90.0°
C44	C45	N54	H21	113.7°	90.0°
C44	C45	N54	C55	85.6°	90.0°
C44	C45	C46	H22	44.5°	90.0°
C44	C45	C46	H23	77.1°	90.0°
C44	C45	N54	H37	94.3°	90.0°
O48	C44	C45	C46	103.4°	90.0°
O48	C44	C45	N54	18.9°	90.0°
O48	C44	C45	H21	133.0°	90.0°
C47	C46	C45	H22	119.2°	90.0°
C47	C46	C45	H23	119.2°	90.0°
C47	C46	C45	N54	72.3°	90.0°
C46	C47	C50	C49	178.4°	90.0°
C47	C46	C45	H21	40.2°	90.0°
C47	C46	H22	H23	122.4°	90.0°
C46	C47	C50	H25	1.7°	90.0°
C46	C47	C51	H26	1.7°	90.0°
C50	C47	C46	C45	99.7°	90.0°
C47	C50	C49	H25	180.0°	90.0°
C50	C47	C46	H22	141.1°	90.0°
C50	C47	C46	H23	19.4°	90.0°
C47	C50	C49	H24	178.2°	90.0°
C50	C47	C51	H26	177.1°	90.0°
O56	C55	N54	C45	2.7°	90.0°
O56	C55	N54	O58	177.0°	90.0°
O56	C55	N54	H37	177.3°	90.0°
C46	C45	N54	H21	112.0°	90.0°
C46	C45	N54	C55	140.1°	90.0°
C45	C46	H22	H23	122.4°	90.0°
C46	C45	N54	H37	39.9°	90.0°
C45	N54	C55	H37	180.0°	90.0°
C45	N54	C55	O58	179.7°	90.0°
N54	C45	C46	H22	168.5°	90.0°
N54	C45	C46	H23	46.8°	90.0°
C11	C15	N12	H6	180.0°	90.0°
C11	C15	N12	IR07	179.8°	90.0°
C15	C11	C14	H5	179.8°	90.0°
C41	N38	IR07	C03	0.0°	90.0°
C41	N38	IR07	N12	80.1°	90.0°
C41	N38	C36	IR07	178.1°	90.0°
C41	N38	C36	C39	1.4°	90.0°
C41	N38	C36	C33	179.1°	90.0°
C41	N38	IR07	C17	38.1°	90.0°
C41	N38	IR07	N16	178.6°	90.0°
C41	N38	IR07	N27	109.1°	90.0°
C40	C39	C36	N38	0.7°	90.0°
C40	C39	C36	H17	180.0°	90.0°
C40	C39	C36	C33	180.0°	90.0°
C01	C03	IR07	N12	179.8°	90.0°
C01	C03	IR07	N38	101.2°	90.0°
C01	C03	IR07	C17	82.0°	90.0°
C01	C03	IR07	N16	116.5°	90.0°
C01	C03	IR07	N27	4.8°	90.0°
C03	IR07	N12	C15	179.8°	90.0°
C03	IR07	N12	N38	97.1°	90.0°
C03	IR07	N12	C17	79.5°	90.0°
C03	IR07	N12	N16	175.5°	90.0°
C03	IR07	N12	N27	150.6°	90.0°
C03	IR07	N38	C36	178.1°	90.0°
C03	IR07	N38	C17	38.1°	90.0°
C03	IR07	N38	N16	178.7°	90.0°
C03	IR07	N38	N27	109.0°	90.0°
C03	IR07	C17	C19	69.2°	90.0°
C03	IR07	C17	N16	178.4°	90.0°
C03	IR07	C17	N27	109.2°	90.0°
C03	IR07	N16	N27	122.5°	90.0°
C03	IR07	C17	C20	109.9°	90.0°
C03	IR07	N16	C33	15.6°	90.0°
C03	IR07	N16	C32	165.7°	90.0°
C03	IR07	N27	C30	105.1°	90.0°
C03	IR07	N27	C23	78.9°	90.0°
IR07	C03	C01	H1	0.1°	90.0°
C15	N12	IR07	N38	82.7°	90.0°
C15	N12	IR07	C17	100.7°	90.0°
C15	N12	IR07	N16	4.3°	90.0°
C15	N12	IR07	N27	29.7°	90.0°
N12	C15	C11	H3	179.9°	90.0°
N12	IR07	N38	C36	97.9°	90.0°
N12	IR07	N38	C17	42.0°	90.0°
N12	IR07	N38	N16	98.5°	90.0°
N12	IR07	N38	N27	170.8°	90.0°
N12	IR07	C17	C19	10.9°	90.0°
N12	IR07	C17	N16	98.3°	90.0°
N12	IR07	C17	N27	170.7°	90.0°
N12	IR07	N16	N27	174.4°	90.0°
N12	IR07	C17	C20	170.0°	90.0°
N12	IR07	N16	C33	78.6°	90.0°
N12	IR07	N16	C32	102.7°	90.0°
N12	IR07	N27	C30	105.5°	90.0°
N12	IR07	N27	C23	70.5°	90.0°
IR07	N12	C15	H6	0.2°	90.0°
C55	N54	C45	H21	28.1°	90.0°
O58	C55	N54	H37	0.2°	90.0°
N38	C36	C39	C33	179.4°	90.0°
C36	N38	IR07	C17	140.0°	90.0°
C36	N38	IR07	N16	0.6°	90.0°
C36	N38	IR07	N27	72.9°	90.0°
N38	C36	C33	N16	1.1°	90.0°
N38	C36	C33	C34	179.3°	90.0°
N38	C36	C39	H17	179.3°	90.0°
C36	N38	C41	H19	179.3°	90.0°
IR07	N38	C36	C39	179.5°	90.0°
N38	IR07	C17	C19	30.7°	90.0°
IR07	N38	C36	C33	1.0°	90.0°
N38	IR07	C17	N16	139.8°	90.0°
N38	IR07	C17	N27	147.7°	90.0°
N38	IR07	N16	N27	107.0°	90.0°
N38	IR07	C17	C20	148.5°	90.0°
N38	IR07	N16	C33	0.1°	90.0°
N38	IR07	N16	C32	178.8°	90.0°
N38	IR07	N27	C30	5.0°	90.0°
N38	IR07	N27	C23	179.0°	90.0°
IR07	N38	C41	H19	1.3°	90.0°
C39	C36	C33	N16	179.5°	90.0°
C39	C36	C33	C34	0.1°	90.0°
C36	C39	C40	H18	179.2°	90.0°
F25	C22	C19	C18	180.0°	90.0°
F25	C22	C19	C17	179.5°	90.0°
F25	C22	C18	C21	179.9°	90.0°
F25	C22	C18	H7	0.1°	90.0°
F25	C22	C19	H8	0.5°	90.0°
C22	C19	C17	H8	180.0°	90.0°
C22	C19	C17	IR07	179.9°	90.0°
C22	C19	C17	C20	1.0°	90.0°
C19	C22	C18	C21	0.0°	90.0°
C19	C22	C18	H7	180.0°	90.0°
C19	C17	IR07	C20	179.2°	90.0°
C19	C17	IR07	N16	109.1°	90.0°
C19	C17	IR07	N27	178.4°	90.0°
C17	C19	C22	C18	0.5°	90.0°
C19	C17	C20	C21	1.0°	90.0°
C19	C17	C20	C23	179.4°	90.0°
C36	C33	N16	IR07	0.6°	90.0°
C36	C33	N16	C34	179.6°	90.0°
C36	C33	N16	C32	179.4°	90.0°
C36	C33	C34	C31	180.0°	90.0°
C36	C33	C34	H15	0.0°	90.0°
C33	C36	C39	H17	0.0°	90.0°
C17	IR07	N16	N27	76.3°	90.0°
C17	IR07	N16	C33	176.7°	90.0°
C17	IR07	N16	C32	4.6°	90.0°
C17	IR07	N27	C30	177.8°	90.0°
C17	IR07	N27	C23	1.8°	90.0°
IR07	C17	C20	C21	179.8°	90.0°
IR07	C17	C20	C23	0.3°	90.0°
IR07	C17	C19	H8	0.1°	90.0°
N16	IR07	C17	C20	71.7°	90.0°
IR07	N16	C33	C32	178.8°	90.0°
IR07	N16	C33	C34	179.8°	90.0°
N16	IR07	N27	C30	70.5°	90.0°
N16	IR07	N27	C23	105.5°	90.0°
IR07	N16	C32	C35	179.7°	90.0°
IR07	N16	C32	H14	0.3°	90.0°
N27	IR07	C17	C20	0.8°	90.0°
N27	IR07	N16	C33	106.9°	90.0°
N27	IR07	N16	C32	71.8°	90.0°
IR07	N27	C30	C23	175.8°	90.0°
IR07	N27	C23	C20	2.4°	90.0°
IR07	N27	C30	C26	178.6°	90.0°
IR07	N27	C23	C28	178.8°	90.0°
IR07	N27	C30	H12	1.4°	90.0°
C22	C18	C21	H7	180.0°	90.0°
C22	C18	C21	C20	0.1°	90.0°
C22	C18	C21	F24	179.8°	90.0°
C18	C22	C19	H8	179.5°	90.0°
C17	C20	C21	C18	0.5°	90.0°
C17	C20	C23	N27	1.7°	90.0°
C17	C20	C21	C23	179.5°	90.0°
C17	C20	C21	F24	179.3°	90.0°
C17	C20	C23	C28	179.5°	90.0°
C20	C17	C19	H8	179.1°	90.0°
N16	C33	C34	C31	0.5°	90.0°
C33	N16	C32	C35	1.1°	90.0°
C33	N16	C32	H14	178.9°	90.0°
N16	C33	C34	H15	179.5°	90.0°
C34	C33	N16	C32	1.0°	90.0°
C33	C34	C31	H15	180.0°	90.0°
C33	C34	C31	C35	0.0°	90.0°
C33	C34	C31	H13	180.0°	90.0°
N16	C32	C35	H14	180.0°	90.0°
N16	C32	C35	C31	0.6°	90.0°
N16	C32	C35	H16	179.4°	90.0°
C18	C21	C20	F24	179.9°	90.0°
C18	C21	C20	C23	180.0°	90.0°
C30	N27	C23	C20	178.4°	90.0°
N27	C30	C26	H12	180.0°	90.0°
C30	N27	C23	C28	2.8°	90.0°
N27	C30	C26	C29	1.4°	90.0°
N27	C30	C26	H9	178.7°	90.0°
N27	C23	C20	C21	178.7°	90.0°
N27	C23	C20	C28	178.7°	90.0°
C23	N27	C30	C26	2.8°	90.0°
N27	C23	C28	C29	1.4°	90.0°
N27	C23	C28	H10	178.6°	90.0°
C23	N27	C30	H12	177.2°	90.0°
C21	C20	C23	C28	0.0°	90.0°
C20	C21	C18	H7	179.9°	90.0°
C23	C20	C21	F24	0.2°	90.0°
C20	C23	C28	C29	179.9°	90.0°
C20	C23	C28	H10	0.1°	90.0°
C34	C31	C35	C32	0.1°	90.0°
C34	C31	C35	H13	180.0°	90.0°
C34	C31	C35	H16	179.9°	90.0°
C30	C26	C29	H9	180.0°	90.0°
C30	C26	C29	C28	0.1°	90.0°
C30	C26	C29	H11	179.9°	90.0°
F24	C21	C18	H7	0.2°	90.0°
C23	C28	C29	C26	0.1°	90.0°
C23	C28	C29	H10	180.0°	90.0°
C23	C28	C29	H11	179.9°	90.0°
C32	C35	C31	H16	180.0°	90.0°
C32	C35	C31	H13	179.9°	90.0°
C31	C35	C32	H14	179.4°	90.0°
C35	C31	C34	H15	180.0°	90.0°
C26	C29	C28	H11	180.0°	90.0°
C26	C29	C28	H10	179.9°	90.0°
C29	C26	C30	H12	178.6°	90.0°
C28	C29	C26	H9	180.0°	90.0°
H3	C11	C14	H5	0.2°	90.0°
H3	C11	C15	H6	0.1°	90.0°
H4	C13	C14	H5	0.1°	90.0°
H9	C26	C29	H11	0.0°	90.0°
H9	C26	C30	H12	1.4°	90.0°
H10	C28	C29	H11	0.1°	90.0°
H13	C31	C34	H15	0.0°	90.0°
H13	C31	C35	H16	0.0°	90.0°
H14	C32	C35	H16	0.6°	90.0°
H17	C39	C40	H18	0.8°	90.0°
H21	C45	C46	H22	79.0°	90.0°
H21	C45	C46	H23	159.3°	90.0°
H21	C45	N54	H37	151.9°	90.0°
H24	C49	C50	H25	1.7°	90.0°
H26	C51	C52	H27	1.4°	90.0°
H28	C59	H29	H30	120.0°	90.0°
H31	C60	H32	H33	119.9°	90.0°
H34	C61	H35	H36	120.0°	90.0°

Release date:	2023-02-01
Definition date:	2022-10-25
Last modified:	2023-01-27
Release status:	REL
Processing site:	RCSB
Derived from:	8EWM