A1I05

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.52Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C1	H1C	sing	1.09Å	1.10Å
C2	C3	sing	1.53Å	1.52Å
C2	H2A	sing	1.09Å	1.10Å
C2	H2B	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.52Å
C3	H3A	sing	1.09Å	1.10Å
C3	H3B	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.52Å
C4	H4A	sing	1.09Å	1.10Å
C4	H4B	sing	1.09Å	1.10Å
C5	C6	sing	1.53Å	1.53Å
C5	H5A	sing	1.09Å	1.10Å
C5	H5B	sing	1.09Å	1.10Å
C6	C7	sing	1.53Å	1.53Å
C6	H6A	sing	1.09Å	1.10Å
C6	H6B	sing	1.09Å	1.10Å
C7	C8	sing	1.53Å	1.53Å
C7	H7A	sing	1.09Å	1.10Å
C7	H7B	sing	1.09Å	1.10Å
C8	C9	sing	1.53Å	1.52Å
C8	H8A	sing	1.09Å	1.10Å
C8	H8B	sing	1.09Å	1.10Å
C9	C10	sing	1.53Å	1.52Å
C9	H9A	sing	1.09Å	1.10Å
C9	H9B	sing	1.09Å	1.10Å
C10	C11	sing	1.53Å	1.52Å
C10	H10A	sing	1.09Å	1.10Å
C10	H10B	sing	1.09Å	1.10Å
C11	C12	sing	1.53Å	1.52Å
C11	H11A	sing	1.09Å	1.10Å
C11	H11B	sing	1.09Å	1.10Å
C12	C13	sing	1.53Å	1.52Å
C12	H12A	sing	1.09Å	1.10Å
C12	H12B	sing	1.09Å	1.10Å
C13	C14	sing	1.53Å	1.52Å
C13	H13A	sing	1.09Å	1.10Å
C13	H13B	sing	1.09Å	1.10Å
C14	C15	sing	1.53Å	1.52Å
C14	H14A	sing	1.09Å	1.10Å
C14	H14B	sing	1.09Å	1.10Å
C15	C16	sing	1.53Å	1.52Å
C15	H15A	sing	1.09Å	1.10Å
C15	H15B	sing	1.09Å	1.10Å
C16	C17	sing	1.53Å	1.52Å
C16	H16A	sing	1.09Å	1.10Å
C16	H16B	sing	1.09Å	1.10Å
C17	C18	sing	1.51Å	1.50Å
C17	H17A	sing	1.09Å	1.10Å
C17	H17B	sing	1.09Å	1.10Å
C18	O19	doub	1.21Å	1.20Å
C18	O20	sing	1.34Å	1.34Å
O20	C21	sing	1.45Å	1.45Å
C21	C22	sing	1.53Å	1.51Å
C21	H21A	sing	1.09Å	1.10Å
C21	H21B	sing	1.09Å	1.10Å
C22	C23	sing	1.53Å	1.51Å
C22	O53	sing	1.45Å	1.46Å
C22	H22	sing	1.09Å	1.10Å
C23	O24	sing	1.43Å	1.43Å
C23	H23A	sing	1.09Å	1.10Å
C23	H23B	sing	1.09Å	1.10Å
O24	C25	sing	1.43Å	1.40Å
C25	O26	sing	1.43Å	1.42Å
C25	C51	sing	1.53Å	1.54Å
C25	H25	sing	1.09Å	1.10Å
O26	C27	sing	1.43Å	1.44Å
C27	C28	sing	1.53Å	1.51Å
C27	C47	sing	1.53Å	1.53Å
C27	H27	sing	1.09Å	1.10Å
C28	O29	sing	1.45Å	1.45Å
C28	H28A	sing	1.09Å	1.10Å
C28	H28B	sing	1.09Å	1.10Å
O29	C30	sing	1.34Å	1.34Å
C30	O31	doub	1.21Å	1.20Å
C30	C32	sing	1.51Å	1.50Å
C32	C33	sing	1.53Å	1.52Å
C32	H32A	sing	1.09Å	1.10Å
C32	H32B	sing	1.09Å	1.10Å
C33	C34	sing	1.53Å	1.52Å
C33	H33A	sing	1.09Å	1.10Å
C33	H33B	sing	1.09Å	1.10Å
C34	C35	sing	1.53Å	1.52Å
C34	H34A	sing	1.09Å	1.10Å
C34	H34B	sing	1.09Å	1.10Å
C35	C36	sing	1.53Å	1.52Å
C35	H35A	sing	1.09Å	1.10Å
C35	H35B	sing	1.09Å	1.10Å
C36	C37	sing	1.53Å	1.52Å
C36	H36A	sing	1.09Å	1.10Å
C36	H36B	sing	1.09Å	1.10Å
C37	C38	sing	1.53Å	1.52Å
C37	H37A	sing	1.09Å	1.10Å
C37	H37B	sing	1.09Å	1.10Å
C38	C39	sing	1.53Å	1.52Å
C38	H38A	sing	1.09Å	1.10Å
C38	H38B	sing	1.09Å	1.10Å
C39	C40	sing	1.53Å	1.52Å
C39	H39A	sing	1.09Å	1.10Å
C39	H39B	sing	1.09Å	1.10Å
C40	C41	sing	1.53Å	1.52Å
C40	H40A	sing	1.09Å	1.10Å
C40	H40B	sing	1.09Å	1.10Å
C41	C42	sing	1.53Å	1.52Å
C41	H41A	sing	1.09Å	1.10Å
C41	H41B	sing	1.09Å	1.10Å
C42	C43	sing	1.53Å	1.53Å
C42	H42A	sing	1.09Å	1.10Å
C42	H42B	sing	1.09Å	1.10Å
C43	C44	sing	1.53Å	1.52Å
C43	H43A	sing	1.09Å	1.10Å
C43	H43B	sing	1.09Å	1.10Å
C44	C45	sing	1.53Å	1.52Å
C44	H44A	sing	1.09Å	1.10Å
C44	H44B	sing	1.09Å	1.10Å
C45	C46	sing	1.53Å	1.51Å
C45	H45A	sing	1.09Å	1.10Å
C45	H45B	sing	1.09Å	1.10Å
C46	H46A	sing	1.09Å	1.10Å
C46	H46B	sing	1.09Å	1.10Å
C46	H46C	sing	1.09Å	1.10Å
C47	O48	sing	1.43Å	1.43Å
C47	C49	sing	1.53Å	1.53Å
C47	H47	sing	1.09Å	1.10Å
O48	H48	sing	0.97Å	0.95Å
C49	O50	sing	1.43Å	1.43Å
C49	C51	sing	1.53Å	1.54Å
C49	H49	sing	1.09Å	1.10Å
O50	H50	sing	0.97Å	0.95Å
C51	O52	sing	1.43Å	1.43Å
C51	H51	sing	1.09Å	1.10Å
O52	H52	sing	0.97Å	0.95Å
O53	C54	sing	1.34Å	1.35Å
C54	O55	doub	1.21Å	1.20Å
C54	C56	sing	1.51Å	1.50Å
C56	C57	sing	1.53Å	1.52Å
C56	H56A	sing	1.09Å	1.10Å
C56	H56B	sing	1.09Å	1.10Å
C57	C58	sing	1.53Å	1.52Å
C57	H57A	sing	1.09Å	1.10Å
C57	H57B	sing	1.09Å	1.10Å
C58	C59	sing	1.53Å	1.52Å
C58	H58A	sing	1.09Å	1.10Å
C58	H58B	sing	1.09Å	1.10Å
C59	C60	sing	1.53Å	1.53Å
C59	H59A	sing	1.09Å	1.10Å
C59	H59B	sing	1.09Å	1.10Å
C60	C61	sing	1.53Å	1.53Å
C60	H60A	sing	1.09Å	1.10Å
C60	H60B	sing	1.09Å	1.10Å
C61	C62	sing	1.53Å	1.52Å
C61	H61A	sing	1.09Å	1.10Å
C61	H61B	sing	1.09Å	1.10Å
C62	C63	sing	1.53Å	1.53Å
C62	H62A	sing	1.09Å	1.10Å
C62	H62B	sing	1.09Å	1.10Å
C63	C64	sing	1.53Å	1.52Å
C63	H63A	sing	1.09Å	1.10Å
C63	H63B	sing	1.09Å	1.10Å
C64	C65	sing	1.53Å	1.52Å
C64	H64A	sing	1.09Å	1.10Å
C64	H64B	sing	1.09Å	1.10Å
C65	C66	sing	1.53Å	1.52Å
C65	H65A	sing	1.09Å	1.10Å
C65	H65B	sing	1.09Å	1.10Å
C66	C67	sing	1.53Å	1.52Å
C66	H66A	sing	1.09Å	1.10Å
C66	H66B	sing	1.09Å	1.10Å
C67	C68	sing	1.53Å	1.52Å
C67	H67A	sing	1.09Å	1.10Å
C67	H67B	sing	1.09Å	1.10Å
C68	C69	sing	1.53Å	1.52Å
C68	H68A	sing	1.09Å	1.10Å
C68	H68B	sing	1.09Å	1.10Å
C69	C70	sing	1.53Å	1.53Å
C69	H69A	sing	1.09Å	1.10Å
C69	H69B	sing	1.09Å	1.10Å
C70	C71	sing	1.53Å	1.53Å
C70	H70A	sing	1.09Å	1.10Å
C70	H70B	sing	1.09Å	1.10Å
C71	C72	sing	1.53Å	1.52Å
C71	H71A	sing	1.09Å	1.10Å
C71	H71B	sing	1.09Å	1.10Å
C72	H72A	sing	1.09Å	1.10Å
C72	H72B	sing	1.09Å	1.10Å
C72	H72C	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	H1A	109.5°	109.4°
C2	C1	H1B	109.5°	109.5°
C2	C1	H1C	109.4°	109.5°
C1	C2	C3	113.8°	109.5°
C1	C2	H2A	108.4°	109.5°
C1	C2	H2B	108.4°	109.4°
H1A	C1	H1B	109.5°	109.5°
H1A	C1	H1C	109.5°	109.4°
H1B	C1	H1C	109.5°	109.5°
C3	C2	H2A	108.3°	109.5°
C3	C2	H2B	108.4°	109.5°
C2	C3	C4	114.7°	109.5°
C2	C3	H3A	108.1°	109.5°
C2	C3	H3B	108.1°	109.5°
H2A	C2	H2B	109.5°	109.4°
C4	C3	H3A	108.2°	109.4°
C4	C3	H3B	108.1°	109.5°
C3	C4	C5	113.4°	109.4°
C3	C4	H4A	108.5°	109.4°
C3	C4	H4B	108.5°	109.5°
H3A	C3	H3B	109.4°	109.5°
C5	C4	H4A	108.5°	109.5°
C5	C4	H4B	108.5°	109.5°
C4	C5	C6	114.7°	109.4°
C4	C5	H5A	108.1°	109.5°
C4	C5	H5B	108.1°	109.5°
H4A	C4	H4B	109.5°	109.5°
C6	C5	H5A	108.2°	109.4°
C6	C5	H5B	108.1°	109.5°
C5	C6	C7	116.3°	109.5°
C5	C6	H6A	107.8°	109.5°
C5	C6	H6B	107.7°	109.5°
H5A	C5	H5B	109.5°	109.4°
C7	C6	H6A	107.7°	109.4°
C7	C6	H6B	107.8°	109.5°
C6	C7	C8	116.3°	109.5°
C6	C7	H7A	107.7°	109.5°
C6	C7	H7B	107.7°	109.5°
H6A	C6	H6B	109.5°	109.5°
C8	C7	H7A	107.8°	109.5°
C8	C7	H7B	107.8°	109.5°
C7	C8	C9	114.7°	109.5°
C7	C8	H8A	108.2°	109.4°
C7	C8	H8B	108.2°	109.5°
H7A	C7	H7B	109.5°	109.4°
C9	C8	H8A	108.2°	109.5°
C9	C8	H8B	108.1°	109.5°
C8	C9	C10	114.2°	109.5°
C8	C9	H9A	108.3°	109.5°
C8	C9	H9B	108.3°	109.5°
H8A	C8	H8B	109.4°	109.5°
C10	C9	H9A	108.3°	109.5°
C10	C9	H9B	108.3°	109.5°
C9	C10	C11	115.1°	109.5°
C9	C10	H10A	108.0°	109.5°
C9	C10	H10B	108.0°	109.4°
H9A	C9	H9B	109.5°	109.4°
C11	C10	H10A	108.1°	109.5°
C11	C10	H10B	108.1°	109.5°
C10	C11	C12	115.2°	109.5°
C10	C11	H11A	108.0°	109.4°
C10	C11	H11B	108.0°	109.5°
H10A	C10	H10B	109.4°	109.5°
C12	C11	H11A	108.0°	109.5°
C12	C11	H11B	108.0°	109.5°
C11	C12	C13	113.5°	109.5°
C11	C12	H12A	108.5°	109.5°
C11	C12	H12B	108.5°	109.5°
H11A	C11	H11B	109.5°	109.5°
C13	C12	H12A	108.5°	109.5°
C13	C12	H12B	108.4°	109.4°
C12	C13	C14	113.7°	109.5°
C12	C13	H13A	108.4°	109.5°
C12	C13	H13B	108.4°	109.5°
H12A	C12	H12B	109.5°	109.4°
C14	C13	H13A	108.4°	109.4°
C14	C13	H13B	108.4°	109.5°
C13	C14	C15	113.7°	109.5°
C13	C14	H14A	108.4°	109.4°
C13	C14	H14B	108.4°	109.5°
H13A	C13	H13B	109.5°	109.5°
C15	C14	H14A	108.4°	109.4°
C15	C14	H14B	108.4°	109.5°
C14	C15	C16	113.4°	109.5°
C14	C15	H15A	108.5°	109.4°
C14	C15	H15B	108.5°	109.5°
H14A	C14	H14B	109.5°	109.5°
C16	C15	H15A	108.4°	109.4°
C16	C15	H15B	108.5°	109.5°
C15	C16	C17	113.1°	109.5°
C15	C16	H16A	108.6°	109.4°
C15	C16	H16B	108.6°	109.5°
H15A	C15	H15B	109.5°	109.4°
C17	C16	H16A	108.6°	109.5°
C17	C16	H16B	108.6°	109.5°
C16	C17	C18	113.4°	109.4°
C16	C17	H17A	108.5°	109.5°
C16	C17	H17B	108.5°	109.5°
H16A	C16	H16B	109.4°	109.4°
C18	C17	H17A	108.5°	109.5°
C18	C17	H17B	108.5°	109.5°
C17	C18	O19	124.7°	120.0°
C17	C18	O20	111.2°	120.0°
H17A	C17	H17B	109.5°	109.5°
O19	C18	O20	124.1°	120.0°
C18	O20	C21	117.7°	117.0°
O20	C21	C22	108.1°	109.5°
O20	C21	H21A	109.8°	109.5°
O20	C21	H21B	109.8°	109.5°
C22	C21	H21A	109.8°	109.5°
C22	C21	H21B	109.8°	109.5°
C21	C22	C23	111.5°	109.5°
C21	C22	O53	108.7°	109.5°
C21	C22	H22	109.7°	109.5°
H21A	C21	H21B	109.5°	109.5°
C23	C22	O53	106.9°	109.4°
C23	C22	H22	109.7°	109.4°
C22	C23	O24	110.9°	109.5°
C22	C23	H23A	109.1°	109.5°
C22	C23	H23B	109.1°	109.5°
O53	C22	H22	110.3°	109.5°
C22	O53	C54	118.8°	117.0°
O24	C23	H23A	109.1°	109.5°
O24	C23	H23B	109.1°	109.5°
C23	O24	C25	115.3°	114.1°
H23A	C23	H23B	109.5°	109.5°
O24	C25	O26	109.5°	109.5°
O24	C25	C51	108.1°	109.5°
O24	C25	H25	109.9°	109.5°
O26	C25	C51	111.5°	109.4°
O26	C25	H25	109.6°	109.4°
C25	O26	C27	116.8°	114.1°
C51	C25	H25	108.2°	109.5°
C25	C51	C49	112.5°	109.1°
C25	C51	O52	111.1°	109.5°
C25	C51	H51	106.9°	109.5°
O26	C27	C28	108.6°	109.5°
O26	C27	C47	113.2°	109.4°
O26	C27	H27	106.6°	109.5°
C28	C27	C47	116.3°	109.5°
C28	C27	H27	105.9°	109.5°
C27	C28	O29	109.7°	109.4°
C27	C28	H28A	109.4°	109.5°
C27	C28	H28B	109.4°	109.5°
C47	C27	H27	105.6°	109.5°
C27	C47	O48	112.2°	109.5°
C27	C47	C49	110.8°	109.1°
C27	C47	H47	107.4°	109.5°
O29	C28	H28A	109.4°	109.5°
O29	C28	H28B	109.4°	109.5°
C28	O29	C30	117.7°	117.0°
H28A	C28	H28B	109.5°	109.5°
O29	C30	O31	124.1°	120.0°
O29	C30	C32	111.2°	120.0°
O31	C30	C32	124.7°	120.0°
C30	C32	C33	113.3°	109.5°
C30	C32	H32A	108.5°	109.5°
C30	C32	H32B	108.5°	109.5°
C33	C32	H32A	108.5°	109.4°
C33	C32	H32B	108.5°	109.5°
C32	C33	C34	113.1°	109.5°
C32	C33	H33A	108.6°	109.4°
C32	C33	H33B	108.6°	109.5°
H32A	C32	H32B	109.5°	109.5°
C34	C33	H33A	108.5°	109.5°
C34	C33	H33B	108.6°	109.5°
C33	C34	C35	114.8°	109.5°
C33	C34	H34A	108.1°	109.4°
C33	C34	H34B	108.1°	109.5°
H33A	C33	H33B	109.5°	109.5°
C35	C34	H34A	108.1°	109.5°
C35	C34	H34B	108.2°	109.5°
C34	C35	C36	114.8°	109.5°
C34	C35	H35A	108.1°	109.5°
C34	C35	H35B	108.1°	109.5°
H34A	C34	H34B	109.5°	109.5°
C36	C35	H35A	108.1°	109.4°
C36	C35	H35B	108.1°	109.5°
C35	C36	C37	114.7°	109.5°
C35	C36	H36A	108.1°	109.5°
C35	C36	H36B	108.1°	109.5°
H35A	C35	H35B	109.5°	109.5°
C37	C36	H36A	108.2°	109.4°
C37	C36	H36B	108.2°	109.4°
C36	C37	C38	114.8°	109.5°
C36	C37	H37A	108.1°	109.4°
C36	C37	H37B	108.1°	109.4°
H36A	C36	H36B	109.5°	109.5°
C38	C37	H37A	108.1°	109.5°
C38	C37	H37B	108.1°	109.5°
C37	C38	C39	113.3°	109.5°
C37	C38	H38A	108.5°	109.5°
C37	C38	H38B	108.5°	109.5°
H37A	C37	H37B	109.5°	109.5°
C39	C38	H38A	108.5°	109.4°
C39	C38	H38B	108.5°	109.4°
C38	C39	C40	114.8°	109.5°
C38	C39	H39A	108.1°	109.4°
C38	C39	H39B	108.1°	109.4°
H38A	C38	H38B	109.5°	109.5°
C40	C39	H39A	108.1°	109.5°
C40	C39	H39B	108.1°	109.5°
C39	C40	C41	114.8°	109.5°
C39	C40	H40A	108.1°	109.4°
C39	C40	H40B	108.1°	109.5°
H39A	C39	H39B	109.5°	109.5°
C41	C40	H40A	108.1°	109.5°
C41	C40	H40B	108.1°	109.5°
C40	C41	C42	113.5°	109.5°
C40	C41	H41A	108.5°	109.4°
C40	C41	H41B	108.5°	109.5°
H40A	C40	H40B	109.5°	109.5°
C42	C41	H41A	108.5°	109.5°
C42	C41	H41B	108.4°	109.5°
C41	C42	C43	114.6°	109.5°
C41	C42	H42A	108.2°	109.5°
C41	C42	H42B	108.2°	109.5°
H41A	C41	H41B	109.5°	109.5°
C43	C42	H42A	108.1°	109.4°
C43	C42	H42B	108.2°	109.4°
C42	C43	C44	116.3°	109.5°
C42	C43	H43A	107.8°	109.5°
C42	C43	H43B	107.8°	109.4°
H42A	C42	H42B	109.5°	109.5°
C44	C43	H43A	107.7°	109.5°
C44	C43	H43B	107.7°	109.5°
C43	C44	C45	114.6°	109.4°
C43	C44	H44A	108.2°	109.5°
C43	C44	H44B	108.2°	109.5°
H43A	C43	H43B	109.5°	109.4°
C45	C44	H44A	108.2°	109.5°
C45	C44	H44B	108.2°	109.5°
C44	C45	C46	112.8°	109.4°
C44	C45	H45A	108.6°	109.5°
C44	C45	H45B	108.6°	109.5°
H44A	C44	H44B	109.5°	109.5°
C46	C45	H45A	108.6°	109.5°
C46	C45	H45B	108.6°	109.4°
C45	C46	H46A	109.5°	109.5°
C45	C46	H46B	109.5°	109.5°
C45	C46	H46C	109.4°	109.4°
H45A	C45	H45B	109.5°	109.5°
H46A	C46	H46B	109.5°	109.5°
H46A	C46	H46C	109.5°	109.5°
H46B	C46	H46C	109.5°	109.5°
O48	C47	C49	110.1°	109.6°
O48	C47	H47	108.8°	109.5°
C47	O48	H48	109.5°	114.0°
C49	C47	H47	107.5°	109.6°
C47	C49	O50	108.8°	109.6°
C47	C49	C51	112.1°	109.1°
C47	C49	H49	107.8°	109.5°
O50	C49	C51	111.3°	109.5°
O50	C49	H49	109.1°	109.6°
C49	O50	H50	109.5°	114.0°
C51	C49	H49	107.7°	109.6°
C49	C51	O52	111.0°	109.5°
C49	C51	H51	106.9°	109.5°
O52	C51	H51	108.2°	109.6°
C51	O52	H52	109.5°	114.0°
O53	C54	O55	124.2°	120.0°
O53	C54	C56	111.3°	120.0°
O55	C54	C56	124.6°	120.0°
C54	C56	C57	113.8°	109.5°
C54	C56	H56A	108.4°	109.4°
C54	C56	H56B	108.4°	109.4°
C57	C56	H56A	108.4°	109.5°
C57	C56	H56B	108.4°	109.5°
C56	C57	C58	113.1°	109.4°
C56	C57	H57A	108.6°	109.5°
C56	C57	H57B	108.6°	109.5°
H56A	C56	H56B	109.5°	109.5°
C58	C57	H57A	108.5°	109.4°
C58	C57	H57B	108.5°	109.5°
C57	C58	C59	113.7°	109.4°
C57	C58	H58A	108.4°	109.4°
C57	C58	H58B	108.4°	109.5°
H57A	C57	H57B	109.5°	109.5°
C59	C58	H58A	108.4°	109.5°
C59	C58	H58B	108.4°	109.5°
C58	C59	C60	114.7°	109.4°
C58	C59	H59A	108.2°	109.5°
C58	C59	H59B	108.1°	109.5°
H58A	C58	H58B	109.5°	109.5°
C60	C59	H59A	108.1°	109.5°
C60	C59	H59B	108.2°	109.5°
C59	C60	C61	116.4°	109.5°
C59	C60	H60A	107.7°	109.5°
C59	C60	H60B	107.7°	109.5°
H59A	C59	H59B	109.4°	109.5°
C61	C60	H60A	107.7°	109.4°
C61	C60	H60B	107.7°	109.4°
C60	C61	C62	116.5°	109.5°
C60	C61	H61A	107.7°	109.5°
C60	C61	H61B	107.7°	109.5°
H60A	C60	H60B	109.5°	109.5°
C62	C61	H61A	107.7°	109.5°
C62	C61	H61B	107.7°	109.4°
C61	C62	C63	114.6°	109.5°
C61	C62	H62A	108.2°	109.5°
C61	C62	H62B	108.2°	109.5°
H61A	C61	H61B	109.4°	109.5°
C63	C62	H62A	108.2°	109.4°
C63	C62	H62B	108.2°	109.4°
C62	C63	C64	114.7°	109.5°
C62	C63	H63A	108.2°	109.5°
C62	C63	H63B	108.2°	109.5°
H62A	C62	H62B	109.5°	109.5°
C64	C63	H63A	108.1°	109.5°
C64	C63	H63B	108.2°	109.5°
C63	C64	C65	114.5°	109.5°
C63	C64	H64A	108.2°	109.5°
C63	C64	H64B	108.2°	109.5°
H63A	C63	H63B	109.4°	109.4°
C65	C64	H64A	108.2°	109.4°
C65	C64	H64B	108.2°	109.5°
C64	C65	C66	113.7°	109.5°
C64	C65	H65A	108.4°	109.5°
C64	C65	H65B	108.4°	109.5°
H64A	C64	H64B	109.5°	109.5°
C66	C65	H65A	108.4°	109.5°
C66	C65	H65B	108.4°	109.5°
C65	C66	C67	113.4°	109.4°
C65	C66	H66A	108.5°	109.5°
C65	C66	H66B	108.4°	109.5°
H65A	C65	H65B	109.5°	109.4°
C67	C66	H66A	108.5°	109.4°
C67	C66	H66B	108.5°	109.5°
C66	C67	C68	114.8°	109.4°
C66	C67	H67A	108.1°	109.5°
C66	C67	H67B	108.1°	109.5°
H66A	C66	H66B	109.5°	109.5°
C68	C67	H67A	108.2°	109.5°
C68	C67	H67B	108.1°	109.4°
C67	C68	C69	114.7°	109.5°
C67	C68	H68A	108.2°	109.5°
C67	C68	H68B	108.2°	109.5°
H67A	C67	H67B	109.5°	109.5°
C69	C68	H68A	108.1°	109.4°
C69	C68	H68B	108.1°	109.5°
C68	C69	C70	114.7°	109.5°
C68	C69	H69A	108.1°	109.4°
C68	C69	H69B	108.1°	109.4°
H68A	C68	H68B	109.5°	109.5°
C70	C69	H69A	108.1°	109.5°
C70	C69	H69B	108.2°	109.5°
C69	C70	C71	116.0°	109.5°
C69	C70	H70A	107.8°	109.5°
C69	C70	H70B	107.8°	109.4°
H69A	C69	H69B	109.5°	109.5°
C71	C70	H70A	107.8°	109.5°
C71	C70	H70B	107.8°	109.5°
C70	C71	C72	113.7°	109.5°
C70	C71	H71A	108.4°	109.4°
C70	C71	H71B	108.4°	109.4°
H70A	C70	H70B	109.5°	109.5°
C72	C71	H71A	108.4°	109.5°
C72	C71	H71B	108.4°	109.5°
C71	C72	H72A	109.5°	109.5°
C71	C72	H72B	109.4°	109.4°
C71	C72	H72C	109.5°	109.4°
H71A	C71	H71B	109.5°	109.5°
H72A	C72	H72B	109.5°	109.5°
H72A	C72	H72C	109.5°	109.5°
H72B	C72	H72C	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	H1A	H1B	120.0°	120.1°
C2	C1	H1A	H1C	120.0°	120.0°
C2	C1	H1B	H1C	119.9°	120.0°
C1	C2	C3	H2A	120.7°	120.0°
C1	C2	C3	H2B	120.6°	120.0°
C1	C2	H2A	H2B	118.0°	119.9°
C1	C2	C3	C4	78.2°	180.0°
C1	C2	C3	H3A	161.0°	60.0°
C1	C2	C3	H3B	42.6°	60.0°
H1A	C1	H1B	H1C	120.0°	120.0°
H1A	C1	C2	C3	180.0°	60.0°
H1A	C1	C2	H2A	59.4°	60.0°
H1A	C1	C2	H2B	59.4°	180.0°
H1B	C1	C2	C3	60.0°	60.0°
H1B	C1	C2	H2A	60.6°	180.0°
H1B	C1	C2	H2B	179.4°	60.0°
H1C	C1	C2	C3	60.0°	180.0°
H1C	C1	C2	H2A	179.4°	59.9°
H1C	C1	C2	H2B	60.6°	60.0°
C3	C2	H2A	H2B	118.0°	120.0°
C2	C3	C4	H3A	120.8°	120.0°
C2	C3	C4	H3B	120.8°	120.0°
C2	C3	H3A	H3B	117.6°	120.0°
C2	C3	C4	C5	172.3°	180.0°
C2	C3	C4	H4A	67.1°	60.0°
C2	C3	C4	H4B	51.8°	60.0°
H2A	C2	C3	C4	42.4°	60.0°
H2A	C2	C3	H3A	78.4°	179.9°
H2A	C2	C3	H3B	163.2°	60.0°
H2B	C2	C3	C4	161.1°	60.0°
H2B	C2	C3	H3A	40.3°	60.0°
H2B	C2	C3	H3B	78.1°	180.0°
C4	C3	H3A	H3B	117.6°	120.0°
C3	C4	C5	H4A	120.6°	119.9°
C3	C4	C5	H4B	120.6°	120.0°
C3	C4	H4A	H4B	118.2°	120.0°
C3	C4	C5	C6	176.5°	NaN°
C3	C4	C5	H5A	55.7°	60.1°
C3	C4	C5	H5B	62.8°	60.0°
H3A	C3	C4	C5	51.6°	60.0°
H3A	C3	C4	H4A	172.1°	180.0°
H3A	C3	C4	H4B	69.0°	60.0°
H3B	C3	C4	C5	66.9°	60.0°
H3B	C3	C4	H4A	53.7°	60.0°
H3B	C3	C4	H4B	172.6°	180.0°
C5	C4	H4A	H4B	118.2°	120.1°
C4	C5	C6	H5A	120.8°	120.0°
C4	C5	C6	H5B	120.8°	120.1°
C4	C5	H5A	H5B	117.6°	120.1°
C4	C5	C6	C7	80.2°	180.0°
C4	C5	C6	H6A	40.8°	60.0°
C4	C5	C6	H6B	158.8°	60.0°
H4A	C4	C5	C6	62.9°	60.1°
H4A	C4	C5	H5A	176.3°	180.0°
H4A	C4	C5	H5B	57.8°	60.0°
H4B	C4	C5	C6	55.9°	60.0°
H4B	C4	C5	H5A	64.8°	59.9°
H4B	C4	C5	H5B	176.7°	180.0°
C6	C5	H5A	H5B	117.6°	120.0°
C5	C6	C7	H6A	121.0°	120.0°
C5	C6	C7	H6B	121.0°	120.0°
C5	C6	H6A	H6B	116.9°	120.0°
C5	C6	C7	C8	78.5°	180.0°
C5	C6	C7	H7A	42.5°	60.0°
C5	C6	C7	H7B	160.5°	60.0°
H5A	C5	C6	C7	159.1°	60.0°
H5A	C5	C6	H6A	80.0°	180.0°
H5A	C5	C6	H6B	38.1°	60.0°
H5B	C5	C6	C7	40.6°	59.9°
H5B	C5	C6	H6A	161.5°	60.0°
H5B	C5	C6	H6B	80.4°	179.9°
C7	C6	H6A	H6B	116.9°	120.0°
C6	C7	C8	H7A	121.0°	120.0°
C6	C7	C8	H7B	121.0°	120.0°
C6	C7	H7A	H7B	116.9°	120.0°
C6	C7	C8	C9	78.5°	180.0°
C6	C7	C8	H8A	42.2°	60.0°
C6	C7	C8	H8B	160.7°	60.0°
H6A	C6	C7	C8	160.5°	60.0°
H6A	C6	C7	H7A	78.5°	180.0°
H6A	C6	C7	H7B	39.5°	60.1°
H6B	C6	C7	C8	42.5°	60.0°
H6B	C6	C7	H7A	163.5°	60.0°
H6B	C6	C7	H7B	78.5°	180.0°
C8	C7	H7A	H7B	116.9°	120.0°
C7	C8	C9	H8A	120.8°	120.0°
C7	C8	C9	H8B	120.8°	120.0°
C7	C8	H8A	H8B	117.6°	120.0°
C7	C8	C9	C10	176.7°	180.0°
C7	C8	C9	H9A	56.0°	60.0°
C7	C8	C9	H9B	62.6°	60.0°
H7A	C7	C8	C9	160.5°	60.0°
H7A	C7	C8	H8A	78.7°	180.0°
H7A	C7	C8	H8B	39.7°	60.0°
H7B	C7	C8	C9	42.5°	60.0°
H7B	C7	C8	H8A	163.2°	60.0°
H7B	C7	C8	H8B	78.3°	180.0°
C9	C8	H8A	H8B	117.6°	120.0°
C8	C9	C10	H9A	120.7°	120.0°
C8	C9	C10	H9B	120.7°	120.0°
C8	C9	H9A	H9B	117.8°	120.0°
C8	C9	C10	C11	110.1°	180.0°
C8	C9	C10	H10A	129.1°	60.0°
C8	C9	C10	H10B	10.7°	60.0°
H8A	C8	C9	C10	62.5°	60.0°
H8A	C8	C9	H9A	176.8°	179.9°
H8A	C8	C9	H9B	58.2°	60.0°
H8B	C8	C9	C10	55.9°	60.0°
H8B	C8	C9	H9A	64.8°	60.0°
H8B	C8	C9	H9B	176.7°	180.0°
C10	C9	H9A	H9B	117.8°	120.0°
C9	C10	C11	H10A	120.8°	120.0°
C9	C10	C11	H10B	120.9°	120.0°
C9	C10	H10A	H10B	117.4°	120.0°
C9	C10	C11	C12	74.1°	180.0°
C9	C10	C11	H11A	46.7°	60.0°
C9	C10	C11	H11B	165.1°	60.0°
H9A	C9	C10	C11	10.6°	60.0°
H9A	C9	C10	H10A	110.2°	179.9°
H9A	C9	C10	H10B	131.5°	60.0°
H9B	C9	C10	C11	129.2°	60.0°
H9B	C9	C10	H10A	8.3°	60.0°
H9B	C9	C10	H10B	110.0°	180.0°
C11	C10	H10A	H10B	117.4°	120.0°
C10	C11	C12	H11A	120.8°	120.0°
C10	C11	C12	H11B	120.8°	120.0°
C10	C11	H11A	H11B	117.4°	120.0°
C10	C11	C12	C13	175.0°	180.0°
C10	C11	C12	H12A	54.4°	59.9°
C10	C11	C12	H12B	64.4°	60.0°
H10A	C10	C11	C12	165.1°	60.0°
H10A	C10	C11	H11A	74.1°	180.0°
H10A	C10	C11	H11B	44.2°	60.0°
H10B	C10	C11	C12	46.8°	60.0°
H10B	C10	C11	H11A	167.6°	60.0°
H10B	C10	C11	H11B	74.1°	180.0°
C12	C11	H11A	H11B	117.4°	120.0°
C11	C12	C13	H12A	120.6°	120.0°
C11	C12	C13	H12B	120.6°	120.0°
C11	C12	H12A	H12B	118.2°	120.0°
C11	C12	C13	C14	178.6°	179.9°
C11	C12	C13	H13A	58.0°	60.0°
C11	C12	C13	H13B	60.8°	60.0°
H11A	C11	C12	C13	64.2°	60.0°
H11A	C11	C12	H12A	175.2°	179.9°
H11A	C11	C12	H12B	56.4°	59.9°
H11B	C11	C12	C13	54.2°	60.0°
H11B	C11	C12	H12A	66.4°	60.1°
H11B	C11	C12	H12B	174.8°	180.0°
C13	C12	H12A	H12B	118.2°	120.0°
C12	C13	C14	H13A	120.6°	120.0°
C12	C13	C14	H13B	120.6°	120.0°
C12	C13	H13A	H13B	118.1°	120.0°
C12	C13	C14	C15	179.4°	180.0°
C12	C13	C14	H14A	59.9°	60.1°
C12	C13	C14	H14B	58.8°	60.0°
H12A	C12	C13	C14	60.8°	60.0°
H12A	C12	C13	H13A	178.6°	179.9°
H12A	C12	C13	H13B	59.8°	60.1°
H12B	C12	C13	C14	58.0°	60.0°
H12B	C12	C13	H13A	62.6°	60.0°
H12B	C12	C13	H13B	178.6°	180.0°
C14	C13	H13A	H13B	118.0°	120.0°
C13	C14	C15	H14A	120.7°	119.9°
C13	C14	C15	H14B	120.6°	120.1°
C13	C14	H14A	H14B	118.1°	120.1°
C13	C14	C15	C16	177.5°	180.0°
C13	C14	C15	H15A	56.9°	60.0°
C13	C14	C15	H15B	61.9°	59.9°
H13A	C13	C14	C15	58.8°	60.1°
H13A	C13	C14	H14A	179.5°	180.0°
H13A	C13	C14	H14B	61.8°	60.0°
H13B	C13	C14	C15	59.9°	59.9°
H13B	C13	C14	H14A	60.7°	60.0°
H13B	C13	C14	H14B	179.5°	180.0°
C15	C14	H14A	H14B	118.1°	120.0°
C14	C15	C16	H15A	120.6°	120.0°
C14	C15	C16	H15B	120.6°	120.1°
C14	C15	H15A	H15B	118.2°	120.0°
C14	C15	C16	C17	174.3°	180.0°
C14	C15	C16	H16A	65.2°	60.0°
C14	C15	C16	H16B	53.7°	59.9°
H14A	C14	C15	C16	61.9°	60.1°
H14A	C14	C15	H15A	177.6°	179.9°
H14A	C14	C15	H15B	58.7°	60.0°
H14B	C14	C15	C16	56.9°	59.9°
H14B	C14	C15	H15A	63.7°	60.1°
H14B	C14	C15	H15B	177.5°	180.0°
C16	C15	H15A	H15B	118.2°	119.9°
C15	C16	C17	H16A	120.6°	120.0°
C15	C16	C17	H16B	120.6°	120.1°
C15	C16	H16A	H16B	118.3°	119.9°
C15	C16	C17	C18	71.0°	180.0°
C15	C16	C17	H17A	168.4°	60.0°
C15	C16	C17	H17B	49.5°	60.0°
H15A	C15	C16	C17	53.7°	60.0°
H15A	C15	C16	H16A	174.3°	180.0°
H15A	C15	C16	H16B	66.8°	60.1°
H15B	C15	C16	C17	65.1°	59.9°
H15B	C15	C16	H16A	55.4°	60.1°
H15B	C15	C16	H16B	174.3°	180.0°
C17	C16	H16A	H16B	118.3°	120.0°
C16	C17	C18	H17A	120.6°	120.0°
C16	C17	C18	H17B	120.6°	120.0°
C16	C17	H17A	H17B	118.2°	120.0°
C16	C17	C18	O19	61.0°	0.1°
C16	C17	C18	O20	119.1°	180.0°
H16A	C16	C17	C18	49.5°	60.0°
H16A	C16	C17	H17A	71.0°	179.9°
H16A	C16	C17	H17B	170.1°	60.0°
H16B	C16	C17	C18	168.4°	60.0°
H16B	C16	C17	H17A	47.8°	60.0°
H16B	C16	C17	H17B	71.0°	180.0°
C18	C17	H17A	H17B	118.2°	120.0°
C17	C18	O19	O20	179.9°	179.9°
C17	C18	O20	C21	179.7°	180.0°
H17A	C17	C18	O19	59.6°	120.0°
H17A	C17	C18	O20	120.3°	60.0°
H17B	C17	C18	O19	178.5°	120.0°
H17B	C17	C18	O20	1.5°	60.1°
O19	C18	O20	C21	0.2°	0.0°
C18	O20	C21	C22	179.2°	180.0°
C18	O20	C21	H21A	59.4°	60.0°
C18	O20	C21	H21B	61.1°	60.0°
O20	C21	C22	H21A	119.8°	120.0°
O20	C21	C22	H21B	119.8°	120.0°
O20	C21	H21A	H21B	120.6°	120.0°
O20	C21	C22	C23	83.3°	175.0°
O20	C21	C22	O53	159.1°	65.0°
O20	C21	C22	H22	38.4°	55.0°
C22	C21	H21A	H21B	120.6°	120.0°
C21	C22	C23	O53	118.7°	120.0°
C21	C22	C23	H22	121.7°	120.0°
C21	C22	O53	H22	120.3°	120.0°
C21	C22	C23	O24	158.7°	175.0°
C21	C22	C23	H23A	38.5°	55.0°
C21	C22	C23	H23B	81.1°	65.0°
C21	C22	O53	C54	87.5°	150.0°
H21A	C21	C22	C23	36.5°	55.0°
H21A	C21	C22	O53	81.1°	175.0°
H21A	C21	C22	H22	158.2°	65.0°
H21B	C21	C22	C23	157.0°	65.0°
H21B	C21	C22	O53	39.3°	55.0°
H21B	C21	C22	H22	81.4°	175.0°
C23	C22	O53	H22	119.2°	119.9°
C22	C23	O24	H23A	120.2°	120.0°
C22	C23	O24	H23B	120.2°	120.0°
C22	C23	H23A	H23B	119.4°	120.0°
C22	C23	O24	C25	173.8°	180.0°
C23	C22	O53	C54	152.0°	90.0°
O53	C22	C23	O24	82.5°	65.0°
O53	C22	C23	H23A	157.3°	175.0°
O53	C22	C23	H23B	37.7°	55.0°
C22	O53	C54	O55	1.1°	0.1°
C22	O53	C54	C56	179.0°	180.0°
H22	C22	C23	O24	37.1°	55.0°
H22	C22	C23	H23A	83.1°	65.0°
H22	C22	C23	H23B	157.3°	175.0°
H22	C22	O53	C54	32.8°	29.9°
O24	C23	H23A	H23B	119.3°	120.0°
C23	O24	C25	O26	71.4°	70.0°
C23	O24	C25	C51	166.9°	170.0°
C23	O24	C25	H25	49.1°	50.0°
H23A	C23	O24	C25	66.0°	60.0°
H23B	C23	O24	C25	53.6°	60.0°
O24	C25	O26	C51	119.6°	120.0°
O24	C25	O26	H25	120.7°	120.0°
O24	C25	C51	H25	119.0°	120.0°
O24	C25	O26	C27	179.4°	58.9°
O24	C25	C51	C49	153.0°	62.4°
O24	C25	C51	O52	28.0°	57.5°
O24	C25	C51	H51	89.9°	177.7°
O26	C25	C51	H25	120.6°	119.9°
C25	O26	C27	C28	104.5°	178.9°
C25	O26	C27	C47	26.2°	61.1°
C25	O26	C27	H27	141.8°	58.8°
O26	C25	C51	C49	32.6°	57.6°
O26	C25	C51	O52	92.5°	177.5°
O26	C25	C51	H51	149.6°	62.3°
C51	C25	O26	C27	61.0°	61.2°
C25	C51	C49	C47	23.6°	57.0°
C25	C51	C49	O50	98.5°	62.9°
C25	C51	C49	O52	125.2°	119.9°
C25	C51	C49	H51	117.0°	119.9°
C25	C51	C49	H49	141.9°	176.9°
C25	C51	O52	H51	117.1°	120.2°
C25	C51	O52	H52	180.0°	60.0°
H25	C25	O26	C27	58.7°	178.9°
H25	C25	C51	C49	88.0°	177.6°
H25	C25	C51	O52	146.9°	62.5°
H25	C25	C51	H51	29.0°	57.7°
O26	C27	C28	C47	129.0°	120.0°
O26	C27	C28	H27	114.2°	120.0°
O26	C27	C47	H27	116.3°	120.0°
O26	C27	C28	O29	61.2°	65.0°
O26	C27	C28	H28A	58.8°	175.0°
O26	C27	C28	H28B	178.7°	55.0°
O26	C27	C47	O48	91.0°	62.3°
O26	C27	C47	C49	32.5°	57.6°
O26	C27	C47	H47	149.6°	177.6°
C28	C27	C47	H27	117.0°	120.0°
C27	C28	O29	H28A	120.0°	120.0°
C27	C28	O29	H28B	120.0°	120.0°
C27	C28	H28A	H28B	119.9°	120.0°
C27	C28	O29	C30	179.5°	180.0°
C28	C27	C47	O48	35.7°	57.7°
C28	C27	C47	C49	159.2°	177.6°
C28	C27	C47	H47	83.7°	62.4°
C47	C27	C28	O29	67.7°	175.0°
C47	C27	C28	H28A	172.3°	55.0°
C47	C27	C28	H28B	52.3°	65.0°
C27	C47	O48	C49	123.8°	119.7°
C27	C47	O48	H47	118.7°	120.0°
C27	C47	C49	H47	117.0°	119.9°
C27	C47	O48	H48	180.0°	180.0°
C27	C47	C49	O50	66.8°	62.9°
C27	C47	C49	C51	56.7°	57.0°
C27	C47	C49	H49	175.0°	176.9°
H27	C27	C28	O29	175.4°	55.0°
H27	C27	C28	H28A	55.4°	64.9°
H27	C27	C28	H28B	64.5°	175.0°
H27	C27	C47	O48	152.8°	177.7°
H27	C27	C47	C49	83.8°	62.4°
H27	C27	C47	H47	33.3°	57.6°
O29	C28	H28A	H28B	119.9°	120.0°
C28	O29	C30	O31	0.2°	0.0°
C28	O29	C30	C32	179.9°	180.0°
H28A	C28	O29	C30	60.5°	60.0°
H28B	C28	O29	C30	59.5°	60.0°
O29	C30	O31	C32	179.8°	180.0°
O29	C30	C32	C33	119.5°	180.0°
O29	C30	C32	H32A	119.9°	60.1°
O29	C30	C32	H32B	1.0°	59.9°
O31	C30	C32	C33	60.7°	0.1°
O31	C30	C32	H32A	59.9°	120.0°
O31	C30	C32	H32B	178.8°	120.0°
C30	C32	C33	H32A	120.6°	120.0°
C30	C32	C33	H32B	120.6°	120.1°
C30	C32	H32A	H32B	118.3°	120.0°
C30	C32	C33	C34	65.0°	180.0°
C30	C32	C33	H33A	55.5°	60.0°
C30	C32	C33	H33B	174.5°	60.0°
C33	C32	H32A	H32B	118.2°	120.0°
C32	C33	C34	H33A	120.5°	120.0°
C32	C33	C34	H33B	120.5°	120.0°
C32	C33	H33A	H33B	118.4°	120.0°
C32	C33	C34	C35	166.2°	180.0°
C32	C33	C34	H34A	45.5°	60.1°
C32	C33	C34	H34B	73.0°	60.0°
H32A	C32	C33	C34	174.5°	60.0°
H32A	C32	C33	H33A	65.0°	180.0°
H32A	C32	C33	H33B	53.9°	60.0°
H32B	C32	C33	C34	55.6°	59.9°
H32B	C32	C33	H33A	176.1°	60.0°
H32B	C32	C33	H33B	64.9°	180.0°
C34	C33	H33A	H33B	118.4°	120.0°
C33	C34	C35	H34A	120.8°	119.9°
C33	C34	C35	H34B	120.8°	120.0°
C33	C34	H34A	H34B	117.6°	120.0°
C33	C34	C35	C36	72.6°	180.0°
C33	C34	C35	H35A	48.1°	60.1°
C33	C34	C35	H35B	166.6°	60.0°
H33A	C33	C34	C35	73.2°	60.0°
H33A	C33	C34	H34A	166.0°	180.0°
H33A	C33	C34	H34B	47.5°	60.0°
H33B	C33	C34	C35	45.7°	60.0°
H33B	C33	C34	H34A	75.0°	60.0°
H33B	C33	C34	H34B	166.5°	180.0°
C35	C34	H34A	H34B	117.6°	120.0°
C34	C35	C36	H35A	120.8°	119.9°
C34	C35	C36	H35B	120.8°	120.1°
C34	C35	H35A	H35B	117.6°	120.1°
C34	C35	C36	C37	167.4°	180.0°
C34	C35	C36	H36A	46.6°	60.0°
C34	C35	C36	H36B	71.8°	60.0°
H34A	C34	C35	C36	166.6°	60.1°
H34A	C34	C35	H35A	72.6°	180.0°
H34A	C34	C35	H35B	45.8°	60.0°
H34B	C34	C35	C36	48.1°	60.0°
H34B	C34	C35	H35A	168.9°	59.9°
H34B	C34	C35	H35B	72.6°	180.0°
C36	C35	H35A	H35B	117.6°	120.0°
C35	C36	C37	H36A	120.7°	120.0°
C35	C36	C37	H36B	120.7°	120.0°
C35	C36	H36A	H36B	117.6°	120.0°
C35	C36	C37	C38	75.8°	180.0°
C35	C36	C37	H37A	45.0°	60.0°
C35	C36	C37	H37B	163.4°	60.0°
H35A	C35	C36	C37	71.8°	60.0°
H35A	C35	C36	H36A	167.4°	180.0°
H35A	C35	C36	H36B	48.9°	60.0°
H35B	C35	C36	C37	46.6°	60.0°
H35B	C35	C36	H36A	74.1°	60.0°
H35B	C35	C36	H36B	167.4°	180.0°
C37	C36	H36A	H36B	117.7°	120.0°
C36	C37	C38	H37A	120.8°	120.0°
C36	C37	C38	H37B	120.8°	120.0°
C36	C37	H37A	H37B	117.5°	120.0°
C36	C37	C38	C39	173.5°	180.0°
C36	C37	C38	H38A	53.0°	60.0°
C36	C37	C38	H38B	65.9°	60.0°
H36A	C36	C37	C38	163.5°	60.0°
H36A	C36	C37	H37A	75.7°	180.0°
H36A	C36	C37	H37B	42.7°	60.0°
H36B	C36	C37	C38	45.0°	60.0°
H36B	C36	C37	H37A	165.8°	60.0°
H36B	C36	C37	H37B	75.8°	180.0°
C38	C37	H37A	H37B	117.6°	120.0°
C37	C38	C39	H38A	120.6°	120.0°
C37	C38	C39	H38B	120.6°	120.0°
C37	C38	H38A	H38B	118.3°	120.0°
C37	C38	C39	C40	173.3°	180.0°
C37	C38	C39	H39A	65.9°	60.0°
C37	C38	C39	H39B	52.5°	60.0°
H37A	C37	C38	C39	65.7°	60.0°
H37A	C37	C38	H38A	173.7°	180.0°
H37A	C37	C38	H38B	54.9°	60.0°
H37B	C37	C38	C39	52.7°	60.0°
H37B	C37	C38	H38A	67.8°	60.0°
H37B	C37	C38	H38B	173.3°	180.0°
C39	C38	H38A	H38B	118.2°	120.0°
C38	C39	C40	H39A	120.8°	120.0°
C38	C39	C40	H39B	120.8°	120.0°
C38	C39	H39A	H39B	117.6°	120.0°
C38	C39	C40	C41	78.0°	180.0°
C38	C39	C40	H40A	161.2°	60.0°
C38	C39	C40	H40B	42.8°	60.0°
H38A	C38	C39	C40	52.7°	60.0°
H38A	C38	C39	H39A	173.5°	180.0°
H38A	C38	C39	H39B	68.1°	60.0°
H38B	C38	C39	C40	66.1°	60.0°
H38B	C38	C39	H39A	54.7°	60.0°
H38B	C38	C39	H39B	173.1°	NaN°
C40	C39	H39A	H39B	117.6°	120.0°
C39	C40	C41	H40A	120.8°	119.9°
C39	C40	C41	H40B	120.8°	120.0°
C39	C40	H40A	H40B	117.6°	120.0°
C39	C40	C41	C42	175.2°	180.0°
C39	C40	C41	H41A	64.2°	60.0°
C39	C40	C41	H41B	54.6°	60.0°
H39A	C39	C40	C41	42.8°	60.0°
H39A	C39	C40	H40A	78.0°	180.0°
H39A	C39	C40	H40B	163.6°	60.0°
H39B	C39	C40	C41	161.2°	60.0°
H39B	C39	C40	H40A	40.4°	60.0°
H39B	C39	C40	H40B	78.0°	180.0°
C41	C40	H40A	H40B	117.5°	120.0°
C40	C41	C42	H41A	120.6°	120.0°
C40	C41	C42	H41B	120.6°	120.0°
C40	C41	H41A	H41B	118.2°	120.0°
C40	C41	C42	C43	177.4°	180.0°
C40	C41	C42	H42A	61.8°	60.0°
C40	C41	C42	H42B	56.7°	60.0°
H40A	C40	C41	C42	54.4°	60.1°
H40A	C40	C41	H41A	175.0°	179.9°
H40A	C40	C41	H41B	66.2°	59.9°
H40B	C40	C41	C42	64.0°	60.0°
H40B	C40	C41	H41A	56.6°	60.0°
H40B	C40	C41	H41B	175.4°	NaN°
C42	C41	H41A	H41B	118.2°	120.0°
C41	C42	C43	H42A	120.7°	120.0°
C41	C42	C43	H42B	120.8°	120.0°
C41	C42	H42A	H42B	117.7°	120.0°
C41	C42	C43	C44	78.7°	180.0°
C41	C42	C43	H43A	160.3°	60.0°
C41	C42	C43	H43B	42.3°	60.0°
H41A	C41	C42	C43	56.8°	60.0°
H41A	C41	C42	H42A	177.6°	180.0°
H41A	C41	C42	H42B	63.9°	60.0°
H41B	C41	C42	C43	62.0°	60.0°
H41B	C41	C42	H42A	58.8°	60.0°
H41B	C41	C42	H42B	177.3°	180.0°
C43	C42	H42A	H42B	117.6°	120.0°
C42	C43	C44	H43A	121.0°	120.1°
C42	C43	C44	H43B	121.0°	120.0°
C42	C43	H43A	H43B	116.9°	120.0°
C42	C43	C44	C45	78.8°	180.0°
C42	C43	C44	H44A	160.5°	60.0°
C42	C43	C44	H44B	41.9°	60.0°
H42A	C42	C43	C44	42.0°	60.0°
H42A	C42	C43	H43A	79.0°	180.0°
H42A	C42	C43	H43B	163.0°	60.0°
H42B	C42	C43	C44	160.5°	60.0°
H42B	C42	C43	H43A	39.5°	60.1°
H42B	C42	C43	H43B	78.5°	NaN°
C44	C43	H43A	H43B	116.9°	120.0°
C43	C44	C45	H44A	120.7°	120.0°
C43	C44	C45	H44B	120.8°	120.0°
C43	C44	H44A	H44B	117.7°	120.0°
C43	C44	C45	C46	177.7°	180.0°
C43	C44	C45	H45A	61.8°	60.0°
C43	C44	C45	H45B	57.3°	60.1°
H43A	C43	C44	C45	42.2°	59.9°
H43A	C43	C44	H44A	78.5°	179.9°
H43A	C43	C44	H44B	162.9°	60.0°
H43B	C43	C44	C45	160.2°	60.0°
H43B	C43	C44	H44A	39.5°	60.0°
H43B	C43	C44	H44B	79.0°	NaN°
C45	C44	H44A	H44B	117.7°	120.0°
C44	C45	C46	H45A	120.5°	120.1°
C44	C45	C46	H45B	120.5°	119.9°
C44	C45	H45A	H45B	118.5°	120.0°
C44	C45	C46	H46A	180.0°	60.0°
C44	C45	C46	H46B	60.0°	60.0°
C44	C45	C46	H46C	60.0°	180.0°
H44A	C44	C45	C46	57.0°	60.0°
H44A	C44	C45	H45A	177.5°	180.0°
H44A	C44	C45	H45B	63.5°	60.0°
H44B	C44	C45	C46	61.5°	60.0°
H44B	C44	C45	H45A	59.0°	60.0°
H44B	C44	C45	H45B	178.0°	179.9°
C46	C45	H45A	H45B	118.5°	120.0°
C45	C46	H46A	H46B	120.0°	120.0°
C45	C46	H46A	H46C	120.0°	120.0°
C45	C46	H46B	H46C	120.0°	119.9°
H45A	C45	C46	H46A	59.5°	179.9°
H45A	C45	C46	H46B	179.5°	60.0°
H45A	C45	C46	H46C	60.5°	59.9°
H45B	C45	C46	H46A	59.5°	59.9°
H45B	C45	C46	H46B	60.5°	180.0°
H45B	C45	C46	H46C	179.5°	60.1°
H46A	C46	H46B	H46C	120.0°	120.0°
O48	C47	C49	H47	118.3°	120.2°
O48	C47	C49	O50	168.5°	177.2°
O48	C47	C49	C51	67.9°	62.9°
O48	C47	C49	H49	50.3°	57.0°
C49	C47	O48	H48	56.2°	60.3°
C47	C49	O50	C51	124.0°	119.6°
C47	C49	O50	H49	117.3°	120.2°
C47	C49	C51	H49	118.3°	119.9°
C47	C49	O50	H50	180.0°	180.0°
C47	C49	C51	O52	148.7°	176.9°
C47	C49	C51	H51	93.5°	62.9°
H47	C47	O48	H48	61.4°	60.0°
H47	C47	C49	O50	50.2°	57.0°
H47	C47	C49	C51	173.7°	176.9°
H47	C47	C49	H49	68.0°	63.2°
O50	C49	C51	H49	119.6°	120.2°
O50	C49	C51	O52	26.6°	57.0°
O50	C49	C51	H51	144.4°	177.2°
C51	C49	O50	H50	56.0°	60.4°
C49	C51	O52	H51	117.0°	120.2°
C49	C51	O52	H52	54.1°	179.7°
H49	C49	O50	H50	62.7°	59.8°
H49	C49	C51	O52	92.9°	63.2°
H49	C49	C51	H51	24.9°	57.0°
H51	C51	O52	H52	62.9°	60.1°
O53	C54	O55	C56	179.9°	179.9°
O53	C54	C56	C57	84.1°	180.0°
O53	C54	C56	H56A	155.2°	59.9°
O53	C54	C56	H56B	36.5°	60.0°
O55	C54	C56	C57	95.8°	0.0°
O55	C54	C56	H56A	24.9°	120.0°
O55	C54	C56	H56B	143.6°	120.0°
C54	C56	C57	H56A	120.6°	120.0°
C54	C56	C57	H56B	120.6°	119.9°
C54	C56	H56A	H56B	118.0°	119.9°
C54	C56	C57	C58	88.0°	180.0°
C54	C56	C57	H57A	32.5°	60.0°
C54	C56	C57	H57B	151.5°	60.0°
C57	C56	H56A	H56B	118.1°	120.1°
C56	C57	C58	H57A	120.5°	119.9°
C56	C57	C58	H57B	120.5°	120.0°
C56	C57	H57A	H57B	118.4°	120.0°
C56	C57	C58	C59	179.7°	180.0°
C56	C57	C58	H58A	59.7°	60.0°
C56	C57	C58	H58B	59.1°	60.0°
H56A	C56	C57	C58	151.4°	60.1°
H56A	C56	C57	H57A	88.1°	180.0°
H56A	C56	C57	H57B	30.8°	59.9°
H56B	C56	C57	C58	32.6°	60.0°
H56B	C56	C57	H57A	153.1°	59.9°
H56B	C56	C57	H57B	87.9°	180.0°
C58	C57	H57A	H57B	118.3°	120.0°
C57	C58	C59	H58A	120.6°	119.9°
C57	C58	C59	H58B	120.6°	120.0°
C57	C58	H58A	H58B	118.1°	120.0°
C57	C58	C59	C60	168.8°	180.0°
C57	C58	C59	H59A	70.5°	60.0°
C57	C58	C59	H59B	48.0°	60.0°
H57A	C57	C58	C59	59.2°	60.1°
H57A	C57	C58	H58A	179.8°	180.0°
H57A	C57	C58	H58B	61.4°	60.0°
H57B	C57	C58	C59	59.7°	60.0°
H57B	C57	C58	H58A	60.9°	60.0°
H57B	C57	C58	H58B	179.6°	180.0°
C59	C58	H58A	H58B	118.1°	120.1°
C58	C59	C60	H59A	120.8°	120.0°
C58	C59	C60	H59B	120.8°	120.0°
C58	C59	H59A	H59B	117.6°	120.0°
C58	C59	C60	C61	76.2°	180.0°
C58	C59	C60	H60A	162.8°	60.0°
C58	C59	C60	H60B	44.8°	60.0°
H58A	C58	C59	C60	48.1°	60.1°
H58A	C58	C59	H59A	168.9°	179.9°
H58A	C58	C59	H59B	72.6°	59.9°
H58B	C58	C59	C60	70.6°	60.0°
H58B	C58	C59	H59A	50.2°	60.0°
H58B	C58	C59	H59B	168.6°	180.0°
C60	C59	H59A	H59B	117.6°	120.1°
C59	C60	C61	H60A	121.0°	120.0°
C59	C60	C61	H60B	121.0°	120.1°
C59	C60	H60A	H60B	116.9°	120.1°
C59	C60	C61	C62	78.0°	180.0°
C59	C60	C61	H61A	160.9°	60.0°
C59	C60	C61	H61B	43.0°	60.0°
H59A	C59	C60	C61	44.6°	60.0°
H59A	C59	C60	H60A	76.4°	180.0°
H59A	C59	C60	H60B	165.6°	60.0°
H59B	C59	C60	C61	163.0°	60.0°
H59B	C59	C60	H60A	42.1°	60.0°
H59B	C59	C60	H60B	76.0°	180.0°
C61	C60	H60A	H60B	116.9°	119.9°
C60	C61	C62	H61A	121.0°	120.0°
C60	C61	C62	H61B	121.0°	120.0°
C60	C61	H61A	H61B	116.8°	120.0°
C60	C61	C62	C63	77.8°	180.0°
C60	C61	C62	H62A	161.4°	60.0°
C60	C61	C62	H62B	42.9°	60.0°
H60A	C60	C61	C62	43.0°	60.0°
H60A	C60	C61	H61A	78.1°	180.0°
H60A	C60	C61	H61B	164.0°	60.0°
H60B	C60	C61	C62	161.0°	60.0°
H60B	C60	C61	H61A	39.9°	60.1°
H60B	C60	C61	H61B	78.0°	179.9°
C62	C61	H61A	H61B	116.8°	119.9°
C61	C62	C63	H62A	120.7°	120.0°
C61	C62	C63	H62B	120.7°	120.0°
C61	C62	H62A	H62B	117.6°	120.1°
C61	C62	C63	C64	174.3°	180.0°
C61	C62	C63	H63A	65.0°	60.0°
C61	C62	C63	H63B	53.5°	60.0°
H61A	C61	C62	C63	43.2°	60.0°
H61A	C61	C62	H62A	77.6°	180.0°
H61A	C61	C62	H62B	163.9°	60.0°
H61B	C61	C62	C63	161.1°	60.0°
H61B	C61	C62	H62A	40.4°	60.0°
H61B	C61	C62	H62B	78.1°	180.0°
C63	C62	H62A	H62B	117.7°	119.9°
C62	C63	C64	H63A	120.8°	120.0°
C62	C63	C64	H63B	120.8°	120.0°
C62	C63	H63A	H63B	117.6°	120.0°
C62	C63	C64	C65	81.9°	180.0°
C62	C63	C64	H64A	38.8°	60.0°
C62	C63	C64	H64B	157.4°	60.0°
H62A	C62	C63	C64	53.5°	60.0°
H62A	C62	C63	H63A	174.3°	180.0°
H62A	C62	C63	H63B	67.3°	60.0°
H62B	C62	C63	C64	65.0°	60.0°
H62B	C62	C63	H63A	55.8°	60.1°
H62B	C62	C63	H63B	174.2°	180.0°
C64	C63	H63A	H63B	117.6°	120.0°
C63	C64	C65	H64A	120.7°	120.0°
C63	C64	C65	H64B	120.7°	120.0°
C63	C64	H64A	H64B	117.7°	120.0°
C63	C64	C65	C66	177.7°	180.0°
C63	C64	C65	H65A	57.1°	60.0°
C63	C64	C65	H65B	61.6°	59.9°
H63A	C63	C64	C65	157.3°	60.0°
H63A	C63	C64	H64A	82.0°	179.9°
H63A	C63	C64	H64B	36.6°	60.0°
H63B	C63	C64	C65	38.9°	60.0°
H63B	C63	C64	H64A	159.6°	60.0°
H63B	C63	C64	H64B	81.9°	180.0°
C65	C64	H64A	H64B	117.7°	120.0°
C64	C65	C66	H65A	120.6°	120.0°
C64	C65	C66	H65B	120.6°	120.1°
C64	C65	H65A	H65B	118.1°	120.0°
C64	C65	C66	C67	178.4°	180.0°
C64	C65	C66	H66A	61.0°	60.1°
C64	C65	C66	H66B	57.8°	60.0°
H64A	C64	C65	C66	61.5°	60.0°
H64A	C64	C65	H65A	177.8°	179.9°
H64A	C64	C65	H65B	59.1°	60.0°
H64B	C64	C65	C66	57.0°	60.0°
H64B	C64	C65	H65A	63.6°	60.0°
H64B	C64	C65	H65B	177.6°	179.9°
C66	C65	H65A	H65B	118.1°	120.0°
C65	C66	C67	H66A	120.6°	120.0°
C65	C66	C67	H66B	120.6°	120.0°
C65	C66	H66A	H66B	118.2°	120.0°
C65	C66	C67	C68	176.6°	180.0°
C65	C66	C67	H67A	55.8°	60.0°
C65	C66	C67	H67B	62.6°	60.0°
H65A	C65	C66	C67	57.8°	60.0°
H65A	C65	C66	H66A	178.4°	179.9°
H65A	C65	C66	H66B	62.8°	60.0°
H65B	C65	C66	C67	61.0°	59.9°
H65B	C65	C66	H66A	59.6°	60.0°
H65B	C65	C66	H66B	178.4°	179.9°
C67	C66	H66A	H66B	118.2°	120.0°
C66	C67	C68	H67A	120.8°	120.0°
C66	C67	C68	H67B	120.8°	120.0°
C66	C67	H67A	H67B	117.6°	120.1°
C66	C67	C68	C69	79.6°	180.0°
C66	C67	C68	H68A	41.1°	60.0°
C66	C67	C68	H68B	159.6°	60.0°
H66A	C66	C67	C68	62.8°	60.0°
H66A	C66	C67	H67A	176.4°	180.0°
H66A	C66	C67	H67B	58.0°	59.9°
H66B	C66	C67	C68	56.1°	60.0°
H66B	C66	C67	H67A	64.8°	59.9°
H66B	C66	C67	H67B	176.8°	180.0°
C68	C67	H67A	H67B	117.6°	120.0°
C67	C68	C69	H68A	120.8°	120.0°
C67	C68	C69	H68B	120.8°	120.0°
C67	C68	H68A	H68B	117.6°	120.0°
C67	C68	C69	C70	179.8°	180.0°
C67	C68	C69	H69A	59.0°	60.0°
C67	C68	C69	H69B	59.5°	60.0°
H67A	C67	C68	C69	159.6°	60.0°
H67A	C67	C68	H68A	79.7°	180.0°
H67A	C67	C68	H68B	38.8°	60.0°
H67B	C67	C68	C69	41.1°	60.0°
H67B	C67	C68	H68A	161.9°	60.0°
H67B	C67	C68	H68B	79.6°	180.0°
C69	C68	H68A	H68B	117.6°	120.0°
C68	C69	C70	H69A	120.7°	120.0°
C68	C69	C70	H69B	120.7°	120.0°
C68	C69	H69A	H69B	117.6°	120.0°
C68	C69	C70	C71	78.2°	180.0°
C68	C69	C70	H70A	160.9°	60.0°
C68	C69	C70	H70B	42.8°	60.0°
H68A	C68	C69	C70	59.5°	60.0°
H68A	C68	C69	H69A	179.8°	180.0°
H68A	C68	C69	H69B	61.3°	60.0°
H68B	C68	C69	C70	59.0°	60.0°
H68B	C68	C69	H69A	61.8°	60.0°
H68B	C68	C69	H69B	179.8°	180.0°
C70	C69	H69A	H69B	117.6°	120.0°
C69	C70	C71	H70A	120.9°	120.0°
C69	C70	C71	H70B	120.9°	120.0°
C69	C70	H70A	H70B	117.0°	119.9°
C69	C70	C71	C72	79.3°	180.0°
C69	C70	C71	H71A	160.1°	60.0°
C69	C70	C71	H71B	41.4°	60.0°
H69A	C69	C70	C71	42.6°	60.0°
H69A	C69	C70	H70A	78.3°	180.0°
H69A	C69	C70	H70B	163.6°	60.0°
H69B	C69	C70	C71	161.1°	60.0°
H69B	C69	C70	H70A	40.2°	60.0°
H69B	C69	C70	H70B	77.9°	180.0°
C71	C70	H70A	H70B	117.1°	120.0°
C70	C71	C72	H71A	120.6°	120.0°
C70	C71	C72	H71B	120.6°	120.0°
C70	C71	H71A	H71B	118.0°	119.9°
C70	C71	C72	H72A	180.0°	180.0°
C70	C71	C72	H72B	60.0°	60.0°
C70	C71	C72	H72C	60.0°	60.0°
H70A	C70	C71	C72	41.7°	60.0°
H70A	C70	C71	H71A	79.0°	180.0°
H70A	C70	C71	H71B	162.3°	60.1°
H70B	C70	C71	C72	159.8°	60.0°
H70B	C70	C71	H71A	39.1°	60.0°
H70B	C70	C71	H71B	79.6°	179.9°
C72	C71	H71A	H71B	118.1°	120.1°
C71	C72	H72A	H72B	120.0°	120.0°
C71	C72	H72A	H72C	120.0°	120.0°
C71	C72	H72B	H72C	120.0°	119.9°
H71A	C71	C72	H72A	59.4°	60.0°
H71A	C71	C72	H72B	179.4°	180.0°
H71A	C71	C72	H72C	60.6°	60.0°
H71B	C71	C72	H72A	59.4°	60.0°
H71B	C71	C72	H72B	60.6°	60.0°
H71B	C71	C72	H72C	179.4°	180.0°
H72A	C72	H72B	H72C	120.0°	120.0°

Release date:	2026-01-28
Definition date:	2025-02-03
Last modified:	2026-01-23
Release status:	REL
Processing site:	PDBE
Derived from:	9HYU