A1IR7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C09	sing	0.00Å	1.51Å
C13	C12	doub	0.00Å	1.38Å	Aromatic
C13	C14	sing	0.00Å	1.38Å	Aromatic
C15	C14	sing	0.00Å	1.50Å
C17	N07	sing	0.00Å	1.33Å
C17	RU18	sing	0.00Å	1.98Å
C17	N32	sing	0.00Å	1.35Å
C21	C22	sing	0.00Å	1.49Å
C21	RU18	doub	0.00Å	1.80Å
C22	C23	doub	0.00Å	1.38Å	Aromatic
C22	C31	sing	0.00Å	1.40Å	Aromatic
C26	C25	sing	0.00Å	1.48Å
C28	C23	sing	0.00Å	1.40Å	Aromatic
C28	C29	doub	0.00Å	1.40Å	Aromatic
O01	S02	doub	0.00Å	1.42Å
S02	N03	sing	0.00Å	1.60Å
S02	N43	sing	0.00Å	1.60Å
S02	O44	doub	0.00Å	1.43Å
N03	C04	sing	0.00Å	1.46Å
C04	C05	sing	0.00Å	1.52Å
C05	C06	sing	0.00Å	1.52Å
C05	N32	sing	0.00Å	1.49Å
C06	N07	sing	0.00Å	1.48Å
C06	C42	sing	0.00Å	1.51Å
N07	C08	sing	0.00Å	1.44Å
C08	C09	sing	0.00Å	1.39Å	Aromatic
C08	C14	doub	0.00Å	1.40Å	Aromatic
C09	C11	doub	0.00Å	1.39Å	Aromatic
C11	C12	sing	0.00Å	1.39Å	Aromatic
C12	C16	sing	0.00Å	1.50Å
RU18	O24	sing	0.00Å	2.29Å
C23	O24	sing	0.00Å	1.37Å
O24	C25	sing	0.00Å	1.46Å
C25	C27	sing	0.00Å	1.49Å
C29	C30	sing	0.00Å	1.40Å	Aromatic
C30	C31	doub	0.00Å	1.40Å	Aromatic
N32	C33	sing	0.00Å	1.45Å
C33	C34	doub	0.00Å	1.40Å	Aromatic
C33	C39	sing	0.00Å	1.40Å	Aromatic
C34	C35	sing	0.00Å	1.50Å
C34	C36	sing	0.00Å	1.39Å	Aromatic
C36	C37	doub	0.00Å	1.38Å	Aromatic
C37	C38	sing	0.00Å	1.38Å	Aromatic
C37	C41	sing	0.00Å	1.50Å
C38	C39	doub	0.00Å	1.39Å	Aromatic
C39	C40	sing	0.00Å	1.51Å
C42	N43	sing	0.00Å	1.45Å
RU18	CL20	sing	0.00Å	2.89Å
C10	H1	sing	0.00Å	1.10Å
C10	H2	sing	0.00Å	1.10Å
C10	H3	sing	0.00Å	1.10Å
C13	H4	sing	0.00Å	1.08Å
C15	H5	sing	0.00Å	1.10Å
C15	H6	sing	0.00Å	1.10Å
C15	H7	sing	0.00Å	1.10Å
C26	H11	sing	0.00Å	1.10Å
C26	H12	sing	0.00Å	1.10Å
C26	H13	sing	0.00Å	1.10Å
C28	H14	sing	0.00Å	1.08Å
N03	H15	sing	0.00Å	1.00Å
C04	H16	sing	0.00Å	1.10Å
C04	H17	sing	0.00Å	1.10Å
C05	H18	sing	0.00Å	1.10Å
C06	H19	sing	0.00Å	1.10Å
C11	H20	sing	0.00Å	1.08Å
C16	H21	sing	0.00Å	1.10Å
C16	H22	sing	0.00Å	1.10Å
C16	H23	sing	0.00Å	1.10Å
C25	H24	sing	0.00Å	1.10Å
C27	H25	sing	0.00Å	1.10Å
C27	H26	sing	0.00Å	1.10Å
C27	H27	sing	0.00Å	1.10Å
C29	H28	sing	0.00Å	1.08Å
C30	H29	sing	0.00Å	1.08Å
C31	H30	sing	0.00Å	1.08Å
C35	H31	sing	0.00Å	1.10Å
C35	H32	sing	0.00Å	1.10Å
C36	H33	sing	0.00Å	1.08Å
C38	H34	sing	0.00Å	1.08Å
C40	H35	sing	0.00Å	1.10Å
C40	H36	sing	0.00Å	1.10Å
C40	H37	sing	0.00Å	1.10Å
C41	H38	sing	0.00Å	1.10Å
C41	H39	sing	0.00Å	1.10Å
C41	H40	sing	0.00Å	1.10Å
C42	H41	sing	0.00Å	1.10Å
C42	H42	sing	0.00Å	1.10Å
N43	H43	sing	0.00Å	1.00Å
RU18	CL19	sing	0.00Å	2.88Å
C35	H8	sing	0.00Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C09	C08	120.5°	90.0°
C10	C09	C11	119.8°	90.0°
C09	C10	H1	109.5°	90.0°
C09	C10	H2	109.5°	90.0°
C09	C10	H3	109.5°	90.0°
C12	C13	C14	120.3°	90.0°
C13	C12	C11	120.4°	90.0°
C13	C12	C16	119.6°	90.0°
C12	C13	H4	119.9°	90.0°
C13	C14	C15	119.4°	90.0°
C13	C14	C08	119.9°	90.0°
C14	C13	H4	119.9°	90.0°
C15	C14	C08	120.6°	90.0°
C14	C15	H5	109.5°	90.0°
C14	C15	H6	109.5°	90.0°
C14	C15	H7	109.5°	90.0°
N07	C17	RU18	130.2°	90.0°
N07	C17	N32	107.6°	90.0°
C17	N07	C06	114.4°	90.0°
C17	N07	C08	121.4°	90.0°
RU18	C17	N32	122.2°	90.0°
C17	RU18	C21	119.4°	90.0°
C17	RU18	O24	163.8°	90.0°
C17	RU18	CL20	95.1°	90.0°
C17	RU18	CL19	87.9°	90.0°
C17	N32	C05	111.6°	90.0°
C17	N32	C33	127.2°	90.0°
C22	C21	RU18	122.7°	90.0°
C21	C22	C23	115.8°	90.0°
C21	C22	C31	123.6°	90.0°
C21	RU18	O24	76.8°	90.0°
C21	RU18	CL20	99.2°	90.0°
C21	RU18	CL19	97.7°	90.0°
C23	C22	C31	120.5°	90.0°
C22	C23	C28	120.9°	90.0°
C22	C23	O24	113.0°	90.0°
C22	C31	C30	119.2°	90.0°
C22	C31	H30	120.4°	90.0°
C26	C25	O24	107.2°	90.0°
C26	C25	C27	107.5°	90.0°
C25	C26	H11	109.5°	90.0°
C25	C26	H12	109.5°	90.0°
C25	C26	H13	109.5°	90.0°
C26	C25	H24	110.9°	90.0°
C23	C28	C29	119.0°	90.0°
C28	C23	O24	126.0°	90.0°
C23	C28	H14	120.5°	90.0°
C28	C29	C30	120.2°	90.0°
C29	C28	H14	120.5°	90.0°
C28	C29	H28	119.9°	90.0°
O01	S02	N03	105.0°	90.0°
O01	S02	N43	104.9°	90.0°
O01	S02	O44	119.8°	90.0°
N03	S02	N43	118.1°	90.0°
N03	S02	O44	105.3°	90.0°
S02	N03	C04	121.9°	90.0°
S02	N03	H15	106.3°	90.0°
N43	S02	O44	104.7°	90.0°
S02	N43	C42	117.3°	90.0°
S02	N43	H43	107.5°	90.0°
N03	C04	C05	111.2°	90.0°
C04	N03	H15	106.3°	90.0°
N03	C04	H16	109.0°	90.0°
N03	C04	H17	109.0°	90.0°
C04	C05	C06	110.5°	90.0°
C04	C05	N32	117.0°	90.0°
C05	C04	H16	109.0°	90.0°
C05	C04	H17	109.0°	90.0°
C04	C05	H18	108.3°	90.0°
C06	C05	N32	103.7°	90.0°
C05	C06	N07	100.4°	90.0°
C05	C06	C42	114.2°	90.0°
C06	C05	H18	108.3°	90.0°
C05	C06	H19	109.1°	90.0°
C05	N32	C33	121.1°	90.0°
N32	C05	H18	108.7°	90.0°
N07	C06	C42	114.0°	90.0°
C06	N07	C08	122.8°	90.0°
N07	C06	H19	109.5°	90.0°
C06	C42	N43	113.5°	90.0°
C42	C06	H19	109.2°	90.0°
C06	C42	H41	108.5°	90.0°
C06	C42	H42	108.5°	90.0°
N07	C08	C09	120.1°	90.0°
N07	C08	C14	120.0°	90.0°
C09	C08	C14	119.6°	90.0°
C08	C09	C11	119.7°	90.0°
C09	C11	C12	120.1°	90.0°
C09	C11	H20	120.0°	90.0°
C11	C12	C16	120.0°	90.0°
C12	C11	H20	120.0°	90.0°
C12	C16	H21	109.5°	90.0°
C12	C16	H22	109.4°	90.0°
C12	C16	H23	109.4°	90.0°
RU18	O24	C23	111.7°	90.0°
RU18	O24	C25	124.1°	90.0°
O24	RU18	CL20	81.8°	90.0°
O24	RU18	CL19	89.4°	90.0°
C23	O24	C25	119.4°	90.0°
O24	C25	C27	109.1°	90.0°
O24	C25	H24	111.2°	90.0°
C27	C25	H24	110.8°	90.0°
C25	C27	H25	109.5°	90.0°
C25	C27	H26	109.5°	90.0°
C25	C27	H27	109.5°	90.0°
C29	C30	C31	120.2°	90.0°
C30	C29	H28	119.9°	90.0°
C29	C30	H29	119.9°	90.0°
C31	C30	H29	119.9°	90.0°
C30	C31	H30	120.4°	90.0°
N32	C33	C34	120.7°	90.0°
N32	C33	C39	119.8°	90.0°
C34	C33	C39	119.5°	90.0°
C33	C34	C35	120.4°	90.0°
C33	C34	C36	119.9°	90.0°
C33	C39	C38	119.9°	90.0°
C33	C39	C40	120.3°	90.0°
C35	C34	C36	119.7°	90.0°
C34	C35	H31	109.5°	90.0°
C34	C35	H32	109.5°	90.0°
C34	C35	H8	109.5°	90.0°
C34	C36	C37	120.2°	90.0°
C34	C36	H33	119.9°	90.0°
C36	C37	C38	120.3°	90.0°
C36	C37	C41	119.8°	90.0°
C37	C36	H33	119.9°	90.0°
C38	C37	C41	119.8°	90.0°
C37	C38	C39	120.2°	90.0°
C37	C38	H34	119.9°	90.0°
C37	C41	H38	109.5°	90.0°
C37	C41	H39	109.5°	90.0°
C37	C41	H40	109.5°	90.0°
C38	C39	C40	119.8°	90.0°
C39	C38	H34	119.9°	90.0°
C39	C40	H35	109.5°	90.0°
C39	C40	H36	109.4°	90.0°
C39	C40	H37	109.4°	90.0°
N43	C42	H41	108.5°	90.0°
N43	C42	H42	108.4°	90.0°
C42	N43	H43	107.5°	90.0°
CL20	RU18	CL19	158.6°	90.0°
H1	C10	H2	109.4°	90.0°
H1	C10	H3	109.5°	90.0°
H2	C10	H3	109.5°	90.0°
H5	C15	H6	109.5°	90.0°
H5	C15	H7	109.4°	90.0°
H6	C15	H7	109.5°	90.0°
H11	C26	H12	109.4°	90.0°
H11	C26	H13	109.4°	90.0°
H12	C26	H13	109.5°	90.0°
H16	C04	H17	109.5°	90.0°
H21	C16	H22	109.5°	90.0°
H21	C16	H23	109.5°	90.0°
H22	C16	H23	109.5°	90.0°
H25	C27	H26	109.5°	90.0°
H25	C27	H27	109.5°	90.0°
H26	C27	H27	109.5°	90.0°
H31	C35	H32	109.5°	90.0°
H31	C35	H8	109.5°	90.0°
H32	C35	H8	109.5°	90.0°
H35	C40	H36	109.5°	90.0°
H35	C40	H37	109.5°	90.0°
H36	C40	H37	109.5°	90.0°
H38	C41	H39	109.5°	90.0°
H38	C41	H40	109.5°	90.0°
H39	C41	H40	109.5°	90.0°
H41	C42	H42	109.4°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C09	C08	N07	4.7°	90.0°
C10	C09	C08	C11	177.9°	90.0°
C10	C09	C08	C14	178.2°	90.0°
C10	C09	C11	C12	180.0°	90.0°
C09	C10	H1	H2	120.0°	90.0°
C09	C10	H1	H3	120.0°	90.0°
C09	C10	H2	H3	120.0°	90.0°
C10	C09	C11	H20	0.0°	90.0°
C12	C13	C14	H4	180.0°	90.0°
C12	C13	C14	C15	179.8°	90.0°
C12	C13	C14	C08	1.7°	90.0°
C13	C12	C11	C09	0.1°	90.0°
C13	C12	C11	C16	179.8°	90.0°
C13	C12	C11	H20	179.9°	90.0°
C13	C12	C16	H21	90.1°	90.0°
C13	C12	C16	H22	149.9°	90.0°
C13	C12	C16	H23	29.9°	90.0°
C13	C14	C15	C08	178.1°	90.0°
C13	C14	C08	N07	177.3°	90.0°
C13	C14	C08	C09	3.7°	90.0°
C14	C13	C12	C11	0.1°	90.0°
C14	C13	C12	C16	179.9°	90.0°
C13	C14	C15	H5	90.9°	90.0°
C13	C14	C15	H6	149.0°	90.0°
C13	C14	C15	H7	29.0°	90.0°
C15	C14	C08	N07	4.7°	90.0°
C15	C14	C08	C09	178.3°	90.0°
C15	C14	C13	H4	0.2°	90.0°
C14	C15	H5	H6	120.0°	90.0°
C14	C15	H5	H7	120.0°	90.0°
C14	C15	H6	H7	120.0°	90.0°
N07	C17	RU18	N32	179.0°	90.0°
N07	C17	RU18	C21	0.4°	90.0°
C17	N07	C06	C05	15.4°	90.0°
N07	C17	N32	C05	0.3°	90.0°
C17	N07	C06	C08	166.5°	90.0°
C17	N07	C06	C42	138.0°	90.0°
C17	N07	C08	C09	92.3°	90.0°
C17	N07	C08	C14	81.2°	90.0°
N07	C17	RU18	O24	178.8°	90.0°
N07	C17	N32	C33	176.8°	90.0°
N07	C17	RU18	CL20	103.2°	90.0°
C17	N07	C06	H19	99.3°	90.0°
N07	C17	RU18	CL19	98.1°	90.0°
C17	RU18	C21	C22	180.0°	90.0°
C17	RU18	C21	O24	179.5°	90.0°
C17	RU18	C21	CL20	101.2°	90.0°
C17	RU18	C21	CL19	91.9°	90.0°
RU18	C17	N32	C05	179.0°	90.0°
RU18	C17	N07	C06	168.7°	90.0°
RU18	C17	N07	C08	2.0°	90.0°
C17	RU18	O24	CL20	79.9°	90.0°
C17	RU18	O24	CL19	80.5°	90.0°
C17	RU18	O24	C23	179.9°	90.0°
C17	RU18	O24	C25	24.9°	90.0°
RU18	C17	N32	C33	3.9°	90.0°
C17	RU18	CL20	CL19	97.3°	90.0°
N32	C17	RU18	C21	178.6°	90.0°
C17	N32	C05	C04	131.1°	90.0°
C17	N32	C05	C06	9.2°	90.0°
C17	N32	C05	C33	177.3°	90.0°
N32	C17	N07	C06	10.4°	90.0°
N32	C17	N07	C08	177.1°	90.0°
N32	C17	RU18	O24	0.3°	90.0°
C17	N32	C33	C34	82.9°	90.0°
C17	N32	C33	C39	96.5°	90.0°
N32	C17	RU18	CL20	77.8°	90.0°
C17	N32	C05	H18	105.9°	90.0°
N32	C17	RU18	CL19	80.9°	90.0°
C21	C22	C23	C31	179.6°	90.0°
C21	C22	C23	C28	179.8°	90.0°
C22	C21	RU18	O24	0.4°	90.0°
C21	C22	C23	O24	1.8°	90.0°
C21	C22	C31	C30	179.8°	90.0°
C22	C21	RU18	CL20	78.8°	90.0°
C21	C22	C31	H30	0.1°	90.0°
C22	C21	RU18	CL19	88.0°	90.0°
RU18	C21	C22	C23	0.6°	90.0°
RU18	C21	C22	C31	179.8°	90.0°
C21	RU18	O24	CL20	101.5°	90.0°
C21	RU18	O24	CL19	98.1°	90.0°
C21	RU18	O24	C23	1.4°	90.0°
C21	RU18	O24	C25	156.5°	90.0°
C21	RU18	CL20	CL19	141.8°	90.0°
C22	C23	C28	O24	177.7°	90.0°
C22	C23	C28	C29	0.6°	90.0°
C22	C23	O24	RU18	2.1°	90.0°
C22	C23	O24	C25	158.5°	90.0°
C23	C22	C31	C30	0.3°	90.0°
C22	C23	C28	H14	179.4°	90.0°
C23	C22	C31	H30	179.7°	90.0°
C31	C22	C23	C28	0.6°	90.0°
C31	C22	C23	O24	178.6°	90.0°
C22	C31	C30	C29	0.1°	90.0°
C22	C31	C30	H30	180.0°	90.0°
C22	C31	C30	H29	180.0°	90.0°
C26	C25	O24	RU18	5.1°	90.0°
C26	C25	O24	C23	158.4°	90.0°
C26	C25	O24	C27	116.2°	90.0°
C26	C25	O24	H24	121.3°	90.0°
C26	C25	C27	H24	121.3°	90.0°
C25	C26	H11	H12	120.0°	90.0°
C25	C26	H11	H13	120.0°	90.0°
C25	C26	H12	H13	120.0°	90.0°
C26	C25	C27	H25	180.0°	90.0°
C26	C25	C27	H26	60.0°	90.0°
C26	C25	C27	H27	60.0°	90.0°
C23	C28	C29	H14	180.0°	90.0°
C28	C23	O24	RU18	179.9°	90.0°
C28	C23	O24	C25	23.7°	90.0°
C23	C28	C29	C30	0.2°	90.0°
C23	C28	C29	H28	179.8°	90.0°
C29	C28	C23	O24	178.3°	90.0°
C28	C29	C30	H28	180.0°	90.0°
C28	C29	C30	C31	0.1°	90.0°
C28	C29	C30	H29	179.9°	90.0°
O01	S02	N03	N43	116.3°	90.0°
O01	S02	N03	O44	127.4°	90.0°
O01	S02	N43	O44	127.0°	90.0°
O01	S02	N03	C04	76.7°	90.0°
O01	S02	N43	C42	156.9°	90.0°
O01	S02	N03	H15	45.0°	90.0°
O01	S02	N43	H43	82.0°	90.0°
N03	S02	N43	O44	116.6°	90.0°
S02	N03	C04	H15	121.7°	90.0°
S02	N03	C04	C05	54.3°	90.0°
N03	S02	N43	C42	40.5°	90.0°
S02	N03	C04	H16	66.0°	90.0°
S02	N03	C04	H17	174.5°	90.0°
N03	S02	N43	H43	161.6°	90.0°
N43	S02	N03	C04	39.6°	90.0°
S02	N43	C42	C06	36.9°	90.0°
S02	N43	C42	H43	121.1°	90.0°
N43	S02	N03	H15	161.4°	90.0°
S02	N43	C42	H41	157.5°	90.0°
S02	N43	C42	H42	83.7°	90.0°
O44	S02	N03	C04	155.9°	90.0°
O44	S02	N43	C42	76.2°	90.0°
O44	S02	N03	H15	82.3°	90.0°
O44	S02	N43	H43	45.0°	90.0°
N03	C04	C05	H16	120.3°	90.0°
N03	C04	C05	H17	120.3°	90.0°
N03	C04	C05	C06	22.0°	90.0°
N03	C04	C05	N32	140.3°	90.0°
N03	C04	H16	H17	119.2°	90.0°
N03	C04	C05	H18	96.5°	90.0°
C04	C05	C06	N32	126.2°	90.0°
C04	C05	C06	H18	118.5°	90.0°
C04	C05	N32	H18	123.0°	90.0°
C04	C05	C06	N07	139.6°	90.0°
C04	C05	C06	C42	98.0°	90.0°
C04	C05	N32	C33	51.6°	90.0°
C05	C04	N03	H15	176.0°	90.0°
C05	C04	H16	H17	119.2°	90.0°
C04	C05	C06	H19	24.6°	90.0°
C06	C05	N32	H18	115.1°	90.0°
C05	C06	N07	C42	122.6°	90.0°
C05	C06	N07	H19	114.7°	90.0°
C05	C06	C42	H19	122.5°	90.0°
C05	C06	N07	C08	178.0°	90.0°
C06	C05	N32	C33	173.5°	90.0°
C05	C06	C42	N43	48.5°	90.0°
C06	C05	C04	H16	142.2°	90.0°
C06	C05	C04	H17	98.3°	90.0°
C05	C06	C42	H41	72.1°	90.0°
C05	C06	C42	H42	169.1°	90.0°
N32	C05	C06	N07	13.4°	90.0°
N32	C05	C06	C42	135.9°	90.0°
C05	N32	C33	C34	100.3°	90.0°
C05	N32	C33	C39	80.4°	90.0°
N32	C05	C04	H16	99.4°	90.0°
N32	C05	C04	H17	20.0°	90.0°
N32	C05	C06	H19	101.6°	90.0°
N07	C06	C42	H19	122.9°	90.0°
C06	N07	C08	C09	102.1°	90.0°
C06	N07	C08	C14	84.4°	90.0°
N07	C06	C42	N43	163.2°	90.0°
N07	C06	C05	H18	101.9°	90.0°
N07	C06	C42	H41	42.6°	90.0°
N07	C06	C42	H42	76.2°	90.0°
C42	C06	N07	C08	55.5°	90.0°
C06	C42	N43	H41	120.6°	90.0°
C06	C42	N43	H42	120.6°	90.0°
C42	C06	C05	H18	20.5°	90.0°
C06	C42	H41	H42	118.2°	90.0°
C06	C42	N43	H43	158.1°	90.0°
N07	C08	C09	C14	173.6°	90.0°
N07	C08	C09	C11	177.5°	90.0°
C08	N07	C06	H19	67.3°	90.0°
C08	C09	C11	C12	2.1°	90.0°
C08	C09	C10	H1	91.1°	90.0°
C08	C09	C10	H2	148.9°	90.0°
C08	C09	C10	H3	28.9°	90.0°
C08	C09	C11	H20	177.8°	90.0°
C14	C08	C09	C11	3.9°	90.0°
C08	C14	C13	H4	178.3°	90.0°
C08	C14	C15	H5	91.0°	90.0°
C08	C14	C15	H6	29.0°	90.0°
C08	C14	C15	H7	149.0°	90.0°
C09	C11	C12	H20	180.0°	90.0°
C09	C11	C12	C16	179.7°	90.0°
C11	C09	C10	H1	91.1°	90.0°
C11	C09	C10	H2	28.9°	90.0°
C11	C09	C10	H3	148.9°	90.0°
C11	C12	C13	H4	179.9°	90.0°
C11	C12	C16	H21	90.1°	90.0°
C11	C12	C16	H22	29.9°	90.0°
C11	C12	C16	H23	149.9°	90.0°
C16	C12	C13	H4	0.1°	90.0°
C16	C12	C11	H20	0.4°	90.0°
C12	C16	H21	H22	120.0°	90.0°
C12	C16	H21	H23	120.0°	90.0°
C12	C16	H22	H23	120.0°	90.0°
RU18	O24	C23	C25	156.4°	90.0°
RU18	O24	C25	C27	121.2°	90.0°
O24	RU18	CL20	CL19	66.7°	90.0°
RU18	O24	C25	H24	116.2°	90.0°
C23	O24	C25	C27	85.4°	90.0°
C23	O24	RU18	CL20	100.1°	90.0°
O24	C23	C28	H14	1.7°	90.0°
C23	O24	C25	H24	37.1°	90.0°
C23	O24	RU18	CL19	99.5°	90.0°
O24	C25	C27	H24	122.7°	90.0°
C25	O24	RU18	CL20	55.0°	90.0°
O24	C25	C26	H11	180.0°	90.0°
O24	C25	C26	H12	60.0°	90.0°
O24	C25	C26	H13	60.0°	90.0°
O24	C25	C27	H25	64.0°	90.0°
O24	C25	C27	H26	176.0°	90.0°
O24	C25	C27	H27	56.0°	90.0°
C25	O24	RU18	CL19	105.4°	90.0°
C27	C25	C26	H11	62.8°	90.0°
C27	C25	C26	H12	177.3°	90.0°
C27	C25	C26	H13	57.2°	90.0°
C25	C27	H25	H26	120.0°	90.0°
C25	C27	H25	H27	120.0°	90.0°
C25	C27	H26	H27	120.0°	90.0°
C29	C30	C31	H29	180.0°	90.0°
C30	C29	C28	H14	179.8°	90.0°
C29	C30	C31	H30	180.0°	90.0°
C31	C30	C29	H28	179.9°	90.0°
N32	C33	C34	C39	179.3°	90.0°
N32	C33	C34	C35	0.4°	90.0°
N32	C33	C34	C36	179.8°	90.0°
N32	C33	C39	C38	179.8°	90.0°
N32	C33	C39	C40	0.2°	90.0°
C33	N32	C05	H18	71.4°	90.0°
C33	C34	C35	C36	179.7°	90.0°
C33	C34	C36	C37	0.3°	90.0°
C34	C33	C39	C38	0.5°	90.0°
C34	C33	C39	C40	179.5°	90.0°
C33	C34	C35	H31	90.1°	90.0°
C33	C34	C35	H32	149.9°	90.0°
C33	C34	C36	H33	179.7°	90.0°
C33	C34	C35	H8	29.9°	90.0°
C39	C33	C34	C35	179.8°	90.0°
C39	C33	C34	C36	0.5°	90.0°
C33	C39	C38	C37	0.3°	90.0°
C33	C39	C38	C40	180.0°	90.0°
C33	C39	C38	H34	179.7°	90.0°
C33	C39	C40	H35	90.0°	90.0°
C33	C39	C40	H36	150.0°	90.0°
C33	C39	C40	H37	30.0°	90.0°
C35	C34	C36	C37	180.0°	90.0°
C34	C35	H31	H32	120.0°	90.0°
C34	C35	H31	H8	120.0°	90.0°
C34	C35	H32	H8	120.0°	90.0°
C35	C34	C36	H33	0.1°	90.0°
C34	C36	C37	H33	180.0°	90.0°
C34	C36	C37	C38	0.1°	90.0°
C34	C36	C37	C41	179.5°	90.0°
C36	C34	C35	H31	90.1°	90.0°
C36	C34	C35	H32	29.9°	90.0°
C36	C34	C35	H8	149.9°	90.0°
C36	C37	C38	C41	179.6°	90.0°
C36	C37	C38	C39	0.1°	90.0°
C36	C37	C38	H34	179.9°	90.0°
C36	C37	C41	H38	89.8°	90.0°
C36	C37	C41	H39	150.2°	90.0°
C36	C37	C41	H40	30.2°	90.0°
C37	C38	C39	H34	180.0°	90.0°
C37	C38	C39	C40	179.7°	90.0°
C38	C37	C36	H33	179.9°	90.0°
C38	C37	C41	H38	89.8°	90.0°
C38	C37	C41	H39	30.2°	90.0°
C38	C37	C41	H40	150.2°	90.0°
C41	C37	C38	C39	179.5°	90.0°
C41	C37	C36	H33	0.5°	90.0°
C41	C37	C38	H34	0.5°	90.0°
C37	C41	H38	H39	120.0°	90.0°
C37	C41	H38	H40	120.0°	90.0°
C37	C41	H39	H40	120.0°	90.0°
C38	C39	C40	H35	90.0°	90.0°
C38	C39	C40	H36	30.0°	90.0°
C38	C39	C40	H37	150.0°	90.0°
C40	C39	C38	H34	0.3°	90.0°
C39	C40	H35	H36	120.0°	90.0°
C39	C40	H35	H37	120.0°	90.0°
C39	C40	H36	H37	120.0°	90.0°
N43	C42	C06	H19	73.9°	90.0°
N43	C42	H41	H42	118.1°	90.0°
H1	C10	H2	H3	120.0°	90.0°
H5	C15	H6	H7	120.0°	90.0°
H11	C26	H12	H13	119.9°	90.0°
H11	C26	C25	H24	58.5°	90.0°
H12	C26	C25	H24	61.5°	90.0°
H13	C26	C25	H24	178.5°	90.0°
H14	C28	C29	H28	0.3°	90.0°
H15	N03	C04	H16	55.8°	90.0°
H15	N03	C04	H17	63.7°	90.0°
H16	C04	C05	H18	23.8°	90.0°
H17	C04	C05	H18	143.3°	90.0°
H18	C05	C06	H19	143.0°	90.0°
H19	C06	C42	H41	165.5°	90.0°
H19	C06	C42	H42	46.7°	90.0°
H21	C16	H22	H23	120.0°	90.0°
H24	C25	C27	H25	58.7°	90.0°
H24	C25	C27	H26	61.3°	90.0°
H24	C25	C27	H27	178.7°	90.0°
H25	C27	H26	H27	120.0°	90.0°
H28	C29	C30	H29	0.1°	90.0°
H29	C30	C31	H30	0.0°	90.0°
H31	C35	H32	H8	120.0°	90.0°
H35	C40	H36	H37	120.0°	90.0°
H38	C41	H39	H40	120.0°	90.0°
H41	C42	N43	H43	81.3°	90.0°
H42	C42	N43	H43	37.4°	90.0°

Release date:	2025-10-22
Definition date:	2024-10-23
Last modified:	2025-10-17
Release status:	REL
Processing site:	PDBE
Derived from:	9H3C