PRD_001070

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	0.00Å	1.45Å
N1	H1	sing	0.00Å	1.00Å
N1	H2	sing	0.00Å	1.00Å
C1	C2	sing	0.00Å	1.49Å
C1	C3	sing	0.00Å	1.54Å
C1	H3	sing	0.00Å	1.10Å
C3	C4	sing	0.00Å	1.53Å
C3	C5	sing	0.00Å	1.51Å
C3	H4	sing	0.00Å	1.10Å
C4	C6	sing	0.00Å	1.50Å
C4	H5	sing	0.00Å	1.10Å
C4	H6	sing	0.00Å	1.10Å
C5	H7	sing	0.00Å	1.10Å
C5	H8	sing	0.00Å	1.10Å
C5	H9	sing	0.00Å	1.10Å
C6	H10	sing	0.00Å	1.10Å
C6	H11	sing	0.00Å	1.10Å
C6	H12	sing	0.00Å	1.10Å
N2	C7	sing	0.00Å	1.44Å
N2	H13	sing	0.00Å	1.00Å
C7	C8	sing	0.00Å	1.53Å
C7	C9	sing	0.00Å	1.49Å
C7	H14	sing	0.00Å	1.10Å
C8	O1	doub	0.00Å	1.23Å
C9	S1	sing	0.00Å	1.74Å
C9	H15	sing	0.00Å	1.10Å
C9	H16	sing	0.00Å	1.10Å
N3	C10	sing	0.00Å	1.46Å
N3	H17	sing	0.00Å	1.00Å
C10	C11	sing	0.00Å	1.53Å
C10	C12	sing	0.00Å	1.52Å
C10	H18	sing	0.00Å	1.10Å
C11	O2	doub	0.00Å	1.23Å
C12	C13	sing	0.00Å	1.53Å
C12	H19	sing	0.00Å	1.10Å
C12	H20	sing	0.00Å	1.10Å
C13	C14	sing	0.00Å	1.51Å
C13	C15	sing	0.00Å	1.53Å
C13	H21	sing	0.00Å	1.10Å
C14	H22	sing	0.00Å	1.10Å
C14	H23	sing	0.00Å	1.10Å
C14	H24	sing	0.00Å	1.10Å
C15	H25	sing	0.00Å	1.10Å
C15	H26	sing	0.00Å	1.10Å
C15	H27	sing	0.00Å	1.10Å
N4	C16	sing	0.00Å	1.46Å
N4	H28	sing	0.00Å	1.00Å
C16	C17	sing	0.00Å	1.54Å
C16	C18	sing	0.00Å	1.53Å
C16	H29	sing	0.00Å	1.10Å
C17	O3	doub	0.00Å	1.23Å
C18	C19	sing	0.00Å	1.52Å
C18	H30	sing	0.00Å	1.10Å
C18	H31	sing	0.00Å	1.10Å
C19	C20	sing	0.00Å	1.52Å
C19	H32	sing	0.00Å	1.10Å
C19	H33	sing	0.00Å	1.10Å
C20	O4	doub	0.00Å	1.25Å
C20	O5	sing	0.00Å	1.25Å
O5	H34	sing	0.00Å	0.95Å
N5	C21	sing	0.00Å	1.45Å
N5	H35	sing	0.00Å	1.00Å
C21	C22	sing	0.00Å	1.52Å
C21	C23	sing	0.00Å	1.53Å
C21	H36	sing	0.00Å	1.10Å
C22	O6	doub	0.00Å	1.23Å
C23	C24	sing	0.00Å	1.53Å
C23	C25	sing	0.00Å	1.52Å
C23	H37	sing	0.00Å	1.10Å
C24	C26	sing	0.00Å	1.51Å
C24	H38	sing	0.00Å	1.10Å
C24	H39	sing	0.00Å	1.10Å
C25	H40	sing	0.00Å	1.10Å
C25	H41	sing	0.00Å	1.10Å
C25	H42	sing	0.00Å	1.10Å
C26	H43	sing	0.00Å	1.10Å
C26	H44	sing	0.00Å	1.10Å
C26	H45	sing	0.00Å	1.10Å
N6	C27	sing	0.00Å	1.46Å
N6	H46	sing	0.00Å	1.00Å
C27	C28	sing	0.00Å	1.53Å
C27	C29	sing	0.00Å	1.53Å
C27	H47	sing	0.00Å	1.10Å
C28	O7	doub	0.00Å	1.23Å
C29	C30	sing	0.00Å	1.52Å
C29	H48	sing	0.00Å	1.10Å
C29	H49	sing	0.00Å	1.10Å
C30	C31	sing	0.00Å	1.53Å
C30	H50	sing	0.00Å	1.10Å
C30	H51	sing	0.00Å	1.10Å
C31	C32	sing	0.00Å	1.54Å
C31	H52	sing	0.00Å	1.10Å
C31	H53	sing	0.00Å	1.10Å
C32	N7	sing	0.00Å	1.47Å
C32	H54	sing	0.00Å	1.10Å
C32	H55	sing	0.00Å	1.10Å
N7	H56	sing	0.00Å	1.00Å
N7	H57	sing	0.00Å	1.00Å
N8	C33	sing	0.00Å	1.46Å
C33	C34	sing	0.00Å	1.52Å
C33	C37	sing	0.00Å	1.52Å
C34	C35	sing	0.00Å	1.52Å
C35	C36	sing	0.00Å	1.51Å
C36	N9	sing	0.00Å	1.47Å
C37	O8	doub	0.00Å	1.23Å
N8	H58	sing	0.00Å	1.00Å
C33	H59	sing	0.00Å	1.10Å
C34	H60	sing	0.00Å	1.10Å
C34	H61	sing	0.00Å	1.10Å
C35	H62	sing	0.00Å	1.10Å
C35	H63	sing	0.00Å	1.10Å
C36	H64	sing	0.00Å	1.10Å
C36	H65	sing	0.00Å	1.10Å
N9	H66	sing	0.00Å	1.00Å
N9	H67	sing	0.00Å	1.00Å
N10	C38	sing	0.00Å	1.45Å
N10	H68	sing	0.00Å	1.00Å
C38	C39	sing	0.00Å	1.52Å
C38	C40	sing	0.00Å	1.56Å
C38	H69	sing	0.00Å	1.10Å
C39	O9	doub	0.00Å	1.23Å
C40	C41	sing	0.00Å	1.52Å
C40	C42	sing	0.00Å	1.53Å
C40	H70	sing	0.00Å	1.10Å
C41	C43	sing	0.00Å	1.53Å
C41	H71	sing	0.00Å	1.10Å
C41	H72	sing	0.00Å	1.10Å
C42	H73	sing	0.00Å	1.10Å
C42	H74	sing	0.00Å	1.10Å
C42	H75	sing	0.00Å	1.10Å
C43	H76	sing	0.00Å	1.10Å
C43	H77	sing	0.00Å	1.10Å
C43	H78	sing	0.00Å	1.10Å
N11	C44	sing	0.00Å	1.46Å
N11	H79	sing	0.00Å	1.00Å
C44	C45	sing	0.00Å	1.52Å
C44	C46	sing	0.00Å	1.53Å
C44	H80	sing	0.00Å	1.10Å
C45	O10	doub	0.00Å	1.23Å
C46	C47	sing	0.00Å	1.50Å
C46	H81	sing	0.00Å	1.10Å
C46	H82	sing	0.00Å	1.10Å
C47	C48	doub	0.00Å	1.38Å	Aromatic
C47	C49	sing	0.00Å	1.37Å	Aromatic
C48	C50	sing	0.00Å	1.38Å	Aromatic
C48	H83	sing	0.00Å	1.08Å
C49	C51	doub	0.00Å	1.38Å	Aromatic
C49	H84	sing	0.00Å	1.08Å
C50	C52	doub	0.00Å	1.38Å	Aromatic
C50	H85	sing	0.00Å	1.08Å
C51	C52	sing	0.00Å	1.36Å	Aromatic
C51	H86	sing	0.00Å	1.08Å
C52	H87	sing	0.00Å	1.08Å
N12	C53	sing	0.00Å	1.45Å
N12	H88	sing	0.00Å	1.00Å
C53	C54	sing	0.00Å	1.51Å
C53	C55	sing	0.00Å	1.52Å
C53	H89	sing	0.00Å	1.10Å
C54	O11	doub	0.00Å	1.23Å
C55	C56	sing	0.00Å	1.48Å
C55	H90	sing	0.00Å	1.10Å
C55	H91	sing	0.00Å	1.10Å
C56	N13	sing	0.00Å	1.38Å	Aromatic
C56	C57	doub	0.00Å	1.35Å	Aromatic
N13	C58	doub	0.00Å	1.32Å	Aromatic
N13	H92	sing	0.00Å	1.00Å
C57	N14	sing	0.00Å	1.37Å	Aromatic
C57	H93	sing	0.00Å	1.08Å
C58	N14	sing	0.00Å	1.32Å	Aromatic
C58	H94	sing	0.00Å	1.08Å
N14	H95	sing	0.00Å	1.00Å
N15	C59	sing	0.00Å	1.45Å
N15	H96	sing	0.00Å	1.00Å
C59	C60	sing	0.00Å	1.52Å
C59	C61	sing	0.00Å	1.53Å
C59	H97	sing	0.00Å	1.10Å
C60	O12	doub	0.00Å	1.22Å
C61	C62	sing	0.00Å	1.51Å
C61	H98	sing	0.00Å	1.10Å
C61	H99	sing	0.00Å	1.10Å
C62	O13	doub	0.00Å	1.24Å
C62	O14	sing	0.00Å	1.25Å
O14	H100	sing	0.00Å	0.95Å
N16	C63	sing	0.00Å	1.46Å
N16	H101	sing	0.00Å	1.00Å
C63	C64	sing	0.00Å	1.51Å
C63	C65	sing	0.00Å	1.51Å
C63	H102	sing	0.00Å	1.10Å
C64	O15	doub	0.00Å	1.23Å
C65	C66	sing	0.00Å	1.49Å
C65	H103	sing	0.00Å	1.10Å
C65	H104	sing	0.00Å	1.10Å
C66	O16	doub	0.00Å	1.22Å
C66	N17	sing	0.00Å	1.33Å
N17	H105	sing	0.00Å	1.00Å
N17	H106	sing	0.00Å	1.00Å
C2	S1	sing	0.00Å	1.75Å
C2	N2	sing	0.00Å	1.30Å
C8	N3	sing	0.00Å	1.33Å
C11	N4	sing	0.00Å	1.33Å
C17	N5	sing	0.00Å	1.33Å
C22	N6	sing	0.00Å	1.33Å
C28	N8	sing	0.00Å	1.33Å
N7	C64	sing	0.00Å	1.35Å
C37	N10	sing	0.00Å	1.33Å
C39	N11	sing	0.00Å	1.33Å
C45	N12	sing	0.00Å	1.32Å
C54	N15	sing	0.00Å	1.33Å
C60	N16	sing	0.00Å	1.33Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	H1	109.5°	90.0°
C1	N1	H2	109.5°	90.0°
N1	C1	C2	108.8°	90.0°
N1	C1	C3	112.4°	90.0°
N1	C1	H3	108.9°	90.0°
H1	N1	H2	109.4°	90.0°
C2	C1	C3	110.5°	90.0°
C2	C1	H3	108.4°	90.0°
C1	C2	S1	125.5°	90.0°
C1	C2	N2	123.1°	90.0°
C3	C1	H3	107.8°	90.0°
C1	C3	C4	111.6°	90.0°
C1	C3	C5	110.5°	90.0°
C1	C3	H4	108.8°	90.0°
C4	C3	C5	107.8°	90.0°
C4	C3	H4	108.9°	90.0°
C3	C4	C6	112.3°	90.0°
C3	C4	H5	108.8°	90.0°
C3	C4	H6	108.8°	90.0°
C5	C3	H4	109.2°	90.0°
C3	C5	H7	109.5°	90.0°
C3	C5	H8	109.4°	90.0°
C3	C5	H9	109.5°	90.0°
C6	C4	H5	108.8°	90.0°
C6	C4	H6	108.8°	90.0°
C4	C6	H10	109.5°	90.0°
C4	C6	H11	109.5°	90.0°
C4	C6	H12	109.5°	90.0°
H5	C4	H6	109.5°	90.0°
H7	C5	H8	109.5°	90.0°
H7	C5	H9	109.5°	90.0°
H8	C5	H9	109.5°	90.0°
H10	C6	H11	109.5°	90.0°
H10	C6	H12	109.5°	90.0°
H11	C6	H12	109.5°	90.0°
C7	N2	H13	108.5°	90.0°
N2	C7	C8	111.6°	90.0°
N2	C7	C9	115.4°	90.0°
N2	C7	H14	107.9°	90.0°
C7	N2	C2	113.5°	90.0°
H13	N2	C2	108.5°	90.0°
C8	C7	C9	107.3°	90.0°
C8	C7	H14	106.9°	90.0°
C7	C8	O1	119.1°	90.0°
C7	C8	N3	118.1°	90.0°
C9	C7	H14	107.4°	90.0°
C7	C9	S1	103.2°	90.0°
C7	C9	H15	111.0°	90.0°
C7	C9	H16	111.0°	90.0°
O1	C8	N3	122.8°	90.0°
S1	C9	H15	111.0°	90.0°
S1	C9	H16	111.0°	90.0°
C9	S1	C2	96.4°	90.0°
H15	C9	H16	109.5°	90.0°
C10	N3	H17	119.6°	90.0°
N3	C10	C11	111.8°	90.0°
N3	C10	C12	110.6°	90.0°
N3	C10	H18	108.5°	90.0°
C10	N3	C8	120.7°	90.0°
H17	N3	C8	119.7°	90.0°
C11	C10	C12	110.4°	90.0°
C11	C10	H18	107.6°	90.0°
C10	C11	O2	119.7°	90.0°
C10	C11	N4	117.8°	90.0°
C12	C10	H18	107.7°	90.0°
C10	C12	C13	113.1°	90.0°
C10	C12	H19	108.6°	90.0°
C10	C12	H20	108.5°	90.0°
O2	C11	N4	122.5°	90.0°
C13	C12	H19	108.5°	90.0°
C13	C12	H20	108.6°	90.0°
C12	C13	C14	109.8°	90.0°
C12	C13	C15	111.8°	90.0°
C12	C13	H21	107.8°	90.0°
H19	C12	H20	109.5°	90.0°
C14	C13	C15	111.4°	90.0°
C14	C13	H21	108.1°	90.0°
C13	C14	H22	109.5°	90.0°
C13	C14	H23	109.5°	90.0°
C13	C14	H24	109.5°	90.0°
C15	C13	H21	107.8°	90.0°
C13	C15	H25	109.5°	90.0°
C13	C15	H26	109.5°	90.0°
C13	C15	H27	109.4°	90.0°
H22	C14	H23	109.5°	90.0°
H22	C14	H24	109.5°	90.0°
H23	C14	H24	109.4°	90.0°
H25	C15	H26	109.5°	90.0°
H25	C15	H27	109.5°	90.0°
H26	C15	H27	109.5°	90.0°
C16	N4	H28	119.5°	90.0°
N4	C16	C17	114.4°	90.0°
N4	C16	C18	110.7°	90.0°
N4	C16	H29	107.7°	90.0°
C16	N4	C11	121.0°	90.0°
H28	N4	C11	119.5°	90.0°
C17	C16	C18	109.9°	90.0°
C17	C16	H29	106.9°	90.0°
C16	C17	O3	119.7°	90.0°
C16	C17	N5	117.2°	90.0°
C18	C16	H29	106.9°	90.0°
C16	C18	C19	114.2°	90.0°
C16	C18	H30	108.2°	90.0°
C16	C18	H31	108.3°	90.0°
O3	C17	N5	123.1°	90.0°
C19	C18	H30	108.3°	90.0°
C19	C18	H31	108.3°	90.0°
C18	C19	C20	114.3°	90.0°
C18	C19	H32	108.2°	90.0°
C18	C19	H33	108.2°	90.0°
H30	C18	H31	109.5°	90.0°
C20	C19	H32	108.3°	90.0°
C20	C19	H33	108.2°	90.0°
C19	C20	O4	119.4°	90.0°
C19	C20	O5	118.1°	90.0°
H32	C19	H33	109.5°	90.0°
O4	C20	O5	122.5°	90.0°
C20	O5	H34	109.5°	90.0°
C21	N5	H35	119.3°	90.0°
N5	C21	C22	110.1°	90.0°
N5	C21	C23	111.7°	90.0°
N5	C21	H36	109.3°	90.0°
C21	N5	C17	121.4°	90.0°
H35	N5	C17	119.3°	90.0°
C22	C21	C23	108.9°	90.0°
C22	C21	H36	108.4°	90.0°
C21	C22	O6	120.7°	90.0°
C21	C22	N6	117.0°	90.0°
C23	C21	H36	108.3°	90.0°
C21	C23	C24	110.6°	90.0°
C21	C23	C25	110.1°	90.0°
C21	C23	H37	108.2°	90.0°
O6	C22	N6	122.3°	90.0°
C24	C23	C25	111.3°	90.0°
C24	C23	H37	108.3°	90.0°
C23	C24	C26	113.5°	90.0°
C23	C24	H38	108.5°	90.0°
C23	C24	H39	108.5°	90.0°
C25	C23	H37	108.3°	90.0°
C23	C25	H40	109.5°	90.0°
C23	C25	H41	109.5°	90.0°
C23	C25	H42	109.5°	90.0°
C26	C24	H38	108.5°	90.0°
C26	C24	H39	108.5°	90.0°
C24	C26	H43	109.5°	90.0°
C24	C26	H44	109.5°	90.0°
C24	C26	H45	109.5°	90.0°
H38	C24	H39	109.4°	90.0°
H40	C25	H41	109.5°	90.0°
H40	C25	H42	109.4°	90.0°
H41	C25	H42	109.5°	90.0°
H43	C26	H44	109.5°	90.0°
H43	C26	H45	109.5°	90.0°
H44	C26	H45	109.5°	90.0°
C27	N6	H46	119.9°	90.0°
N6	C27	C28	110.4°	90.0°
N6	C27	C29	111.1°	90.0°
N6	C27	H47	108.7°	90.0°
C27	N6	C22	120.1°	90.0°
H46	N6	C22	120.0°	90.0°
C28	C27	C29	111.0°	90.0°
C28	C27	H47	107.8°	90.0°
C27	C28	O7	121.1°	90.0°
C27	C28	N8	115.9°	90.0°
C29	C27	H47	107.8°	90.0°
C27	C29	C30	113.7°	90.0°
C27	C29	H48	108.4°	90.0°
C27	C29	H49	108.4°	90.0°
O7	C28	N8	123.0°	90.0°
C30	C29	H48	108.4°	90.0°
C30	C29	H49	108.4°	90.0°
C29	C30	C31	112.4°	90.0°
C29	C30	H50	108.8°	90.0°
C29	C30	H51	108.7°	90.0°
H48	C29	H49	109.5°	90.0°
C31	C30	H50	108.7°	90.0°
C31	C30	H51	108.7°	90.0°
C30	C31	C32	112.4°	90.0°
C30	C31	H52	108.7°	90.0°
C30	C31	H53	108.7°	90.0°
H50	C30	H51	109.5°	90.0°
C32	C31	H52	108.7°	90.0°
C32	C31	H53	108.7°	90.0°
C31	C32	N7	109.9°	90.0°
C31	C32	H54	109.4°	90.0°
C31	C32	H55	109.4°	90.0°
H52	C31	H53	109.5°	90.0°
N7	C32	H54	109.4°	90.0°
N7	C32	H55	109.4°	90.0°
C32	N7	H56	107.2°	90.0°
C32	N7	H57	107.2°	90.0°
C32	N7	C64	118.3°	90.0°
H54	C32	H55	109.5°	90.0°
H56	N7	H57	109.5°	90.0°
H56	N7	C64	107.2°	90.0°
H57	N7	C64	107.2°	90.0°
N8	C33	C34	108.9°	90.0°
N8	C33	C37	113.2°	90.0°
C33	N8	H58	118.8°	90.0°
N8	C33	H59	108.9°	90.0°
C33	N8	C28	122.3°	90.0°
C34	C33	C37	109.5°	90.0°
C33	C34	C35	112.5°	90.0°
C34	C33	H59	108.1°	90.0°
C33	C34	H60	108.7°	90.0°
C33	C34	H61	108.7°	90.0°
C33	C37	O8	120.2°	90.0°
C37	C33	H59	108.1°	90.0°
C33	C37	N10	116.4°	90.0°
C34	C35	C36	110.6°	90.0°
C35	C34	H60	108.7°	90.0°
C35	C34	H61	108.7°	90.0°
C34	C35	H62	109.2°	90.0°
C34	C35	H63	109.2°	90.0°
C35	C36	N9	112.2°	90.0°
C36	C35	H62	109.2°	90.0°
C36	C35	H63	109.2°	90.0°
C35	C36	H64	108.8°	90.0°
C35	C36	H65	108.8°	90.0°
N9	C36	H64	108.8°	90.0°
N9	C36	H65	108.8°	90.0°
C36	N9	H66	109.5°	90.0°
C36	N9	H67	109.5°	90.0°
O8	C37	N10	123.4°	90.0°
H58	N8	C28	118.9°	90.0°
H60	C34	H61	109.4°	90.0°
H62	C35	H63	109.5°	90.0°
H64	C36	H65	109.5°	90.0°
H66	N9	H67	109.5°	90.0°
C38	N10	H68	118.5°	90.0°
N10	C38	C39	107.0°	90.0°
N10	C38	C40	112.7°	90.0°
N10	C38	H69	110.2°	90.0°
C38	N10	C37	122.9°	90.0°
H68	N10	C37	118.5°	90.0°
C39	C38	C40	108.9°	90.0°
C39	C38	H69	109.3°	90.0°
C38	C39	O9	119.8°	90.0°
C38	C39	N11	117.2°	90.0°
C40	C38	H69	108.8°	90.0°
C38	C40	C41	111.6°	90.0°
C38	C40	C42	110.7°	90.0°
C38	C40	H70	108.8°	90.0°
O9	C39	N11	123.0°	90.0°
C41	C40	C42	107.1°	90.0°
C41	C40	H70	109.3°	90.0°
C40	C41	C43	113.4°	90.0°
C40	C41	H71	108.5°	90.0°
C40	C41	H72	108.5°	90.0°
C42	C40	H70	109.2°	90.0°
C40	C42	H73	109.5°	90.0°
C40	C42	H74	109.5°	90.0°
C40	C42	H75	109.5°	90.0°
C43	C41	H71	108.5°	90.0°
C43	C41	H72	108.5°	90.0°
C41	C43	H76	109.5°	90.0°
C41	C43	H77	109.5°	90.0°
C41	C43	H78	109.5°	90.0°
H71	C41	H72	109.4°	90.0°
H73	C42	H74	109.5°	90.0°
H73	C42	H75	109.4°	90.0°
H74	C42	H75	109.5°	90.0°
H76	C43	H77	109.5°	90.0°
H76	C43	H78	109.5°	90.0°
H77	C43	H78	109.5°	90.0°
C44	N11	H79	119.2°	90.0°
N11	C44	C45	111.2°	90.0°
N11	C44	C46	110.6°	90.0°
N11	C44	H80	109.5°	90.0°
C44	N11	C39	121.6°	90.0°
H79	N11	C39	119.2°	90.0°
C45	C44	C46	108.3°	90.0°
C45	C44	H80	108.7°	90.0°
C44	C45	O10	121.6°	90.0°
C44	C45	N12	115.2°	90.0°
C46	C44	H80	108.5°	90.0°
C44	C46	C47	114.4°	90.0°
C44	C46	H81	108.2°	90.0°
C44	C46	H82	108.2°	90.0°
O10	C45	N12	123.1°	90.0°
C47	C46	H81	108.2°	90.0°
C47	C46	H82	108.2°	90.0°
C46	C47	C48	120.9°	90.0°
C46	C47	C49	120.5°	90.0°
H81	C46	H82	109.5°	90.0°
C48	C47	C49	118.6°	90.0°
C47	C48	C50	120.6°	90.0°
C47	C48	H83	119.7°	90.0°
C47	C49	C51	120.9°	90.0°
C47	C49	H84	119.6°	90.0°
C50	C48	H83	119.7°	90.0°
C48	C50	C52	119.8°	90.0°
C48	C50	H85	120.1°	90.0°
C51	C49	H84	119.5°	90.0°
C49	C51	C52	120.0°	90.0°
C49	C51	H86	120.0°	90.0°
C52	C50	H85	120.1°	90.0°
C50	C52	C51	119.9°	90.0°
C50	C52	H87	120.0°	90.0°
C52	C51	H86	120.0°	90.0°
C51	C52	H87	120.0°	90.0°
C53	N12	H88	118.9°	90.0°
N12	C53	C54	114.6°	90.0°
N12	C53	C55	110.8°	90.0°
N12	C53	H89	108.5°	90.0°
C53	N12	C45	122.3°	90.0°
H88	N12	C45	118.9°	90.0°
C54	C53	C55	107.1°	90.0°
C54	C53	H89	107.8°	90.0°
C53	C54	O11	119.6°	90.0°
C53	C54	N15	117.9°	90.0°
C55	C53	H89	107.7°	90.0°
C53	C55	C56	113.3°	90.0°
C53	C55	H90	108.5°	90.0°
C53	C55	H91	108.5°	90.0°
O11	C54	N15	122.5°	90.0°
C56	C55	H90	108.5°	90.0°
C56	C55	H91	108.5°	90.0°
C55	C56	N13	122.8°	90.0°
C55	C56	C57	131.0°	90.0°
H90	C55	H91	109.5°	90.0°
N13	C56	C57	106.2°	90.0°
C56	N13	C58	109.3°	90.0°
C56	N13	H92	125.3°	90.0°
C56	C57	N14	107.2°	90.0°
C56	C57	H93	126.4°	90.0°
C58	N13	H92	125.3°	90.0°
N13	C58	N14	108.3°	90.0°
N13	C58	H94	125.8°	90.0°
N14	C57	H93	126.4°	90.0°
C57	N14	C58	108.9°	90.0°
C57	N14	H95	125.5°	90.0°
N14	C58	H94	125.8°	90.0°
C58	N14	H95	125.6°	90.0°
C59	N15	H96	120.7°	90.0°
N15	C59	C60	117.2°	90.0°
N15	C59	C61	111.6°	90.0°
N15	C59	H97	105.7°	90.0°
C59	N15	C54	118.5°	90.0°
H96	N15	C54	120.7°	90.0°
C60	C59	C61	111.3°	90.0°
C60	C59	H97	105.0°	90.0°
C59	C60	O12	118.1°	90.0°
C59	C60	N16	119.9°	90.0°
C61	C59	H97	104.8°	90.0°
C59	C61	C62	113.9°	90.0°
C59	C61	H98	108.4°	90.0°
C59	C61	H99	108.3°	90.0°
O12	C60	N16	122.0°	90.0°
C62	C61	H98	108.3°	90.0°
C62	C61	H99	108.4°	90.0°
C61	C62	O13	115.1°	90.0°
C61	C62	O14	121.6°	90.0°
H98	C61	H99	109.5°	90.0°
O13	C62	O14	123.3°	90.0°
C62	O14	H100	109.5°	90.0°
C63	N16	H101	120.3°	90.0°
N16	C63	C64	112.7°	90.0°
N16	C63	C65	110.5°	90.0°
N16	C63	H102	108.4°	90.0°
C63	N16	C60	119.4°	90.0°
H101	N16	C60	120.3°	90.0°
C64	C63	C65	109.8°	90.0°
C64	C63	H102	107.7°	90.0°
C63	C64	O15	120.0°	90.0°
C63	C64	N7	117.0°	90.0°
C65	C63	H102	107.6°	90.0°
C63	C65	C66	111.8°	90.0°
C63	C65	H103	108.9°	90.0°
C63	C65	H104	108.9°	90.0°
O15	C64	N7	122.9°	90.0°
C66	C65	H103	108.9°	90.0°
C66	C65	H104	108.9°	90.0°
C65	C66	O16	119.9°	90.0°
C65	C66	N17	117.2°	90.0°
H103	C65	H104	109.5°	90.0°
O16	C66	N17	122.9°	90.0°
C66	N17	H105	120.0°	90.0°
C66	N17	H106	120.0°	90.0°
H105	N17	H106	120.0°	90.0°
S1	C2	N2	111.4°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	H1	H2	120.0°	90.0°
N1	C1	C2	C3	123.9°	90.0°
N1	C1	C2	H3	118.3°	90.0°
N1	C1	C3	H3	120.0°	90.0°
N1	C1	C3	C4	56.5°	90.0°
N1	C1	C3	C5	63.4°	90.0°
N1	C1	C3	H4	176.7°	90.0°
N1	C1	C2	S1	179.1°	90.0°
N1	C1	C2	N2	0.2°	90.0°
H1	N1	C1	C2	180.0°	90.0°
H1	N1	C1	C3	57.3°	90.0°
H1	N1	C1	H3	62.1°	90.0°
H2	N1	C1	C2	60.0°	90.0°
H2	N1	C1	C3	177.3°	90.0°
H2	N1	C1	H3	57.9°	90.0°
C2	C1	C3	H3	118.2°	90.0°
C2	C1	C3	C4	65.3°	90.0°
C2	C1	C3	C5	174.8°	90.0°
C2	C1	C3	H4	54.9°	90.0°
C1	C2	N2	C7	178.1°	90.0°
C1	C2	N2	H13	57.5°	90.0°
C1	C2	S1	C9	178.8°	90.0°
C1	C2	S1	N2	179.0°	90.0°
C1	C3	C4	C5	121.5°	90.0°
C1	C3	C4	H4	120.1°	90.0°
C1	C3	C5	H4	119.7°	90.0°
C1	C3	C4	C6	179.4°	90.0°
C1	C3	C4	H5	60.2°	90.0°
C1	C3	C4	H6	59.0°	90.0°
C1	C3	C5	H7	180.0°	90.0°
C1	C3	C5	H8	60.0°	90.0°
C1	C3	C5	H9	60.0°	90.0°
C3	C1	C2	S1	57.0°	90.0°
C3	C1	C2	N2	124.1°	90.0°
H3	C1	C3	C4	176.5°	90.0°
H3	C1	C3	C5	56.6°	90.0°
H3	C1	C3	H4	63.3°	90.0°
H3	C1	C2	S1	60.8°	90.0°
H3	C1	C2	N2	118.0°	90.0°
C4	C3	C5	H4	118.1°	90.0°
C3	C4	C6	H5	120.4°	90.0°
C3	C4	C6	H6	120.4°	90.0°
C3	C4	H5	H6	118.7°	90.0°
C4	C3	C5	H7	57.8°	90.0°
C4	C3	C5	H8	177.8°	90.0°
C4	C3	C5	H9	62.2°	90.0°
C3	C4	C6	H10	180.0°	90.0°
C3	C4	C6	H11	60.0°	90.0°
C3	C4	C6	H12	60.0°	90.0°
C5	C3	C4	C6	59.1°	90.0°
C5	C3	C4	H5	61.3°	90.0°
C5	C3	C4	H6	179.5°	90.0°
C3	C5	H7	H8	120.0°	90.0°
C3	C5	H7	H9	120.0°	90.0°
C3	C5	H8	H9	120.0°	90.0°
H4	C3	C4	C6	59.2°	90.0°
H4	C3	C4	H5	179.6°	90.0°
H4	C3	C4	H6	61.2°	90.0°
H4	C3	C5	H7	60.3°	90.0°
H4	C3	C5	H8	59.7°	90.0°
H4	C3	C5	H9	179.7°	90.0°
C6	C4	H5	H6	118.7°	90.0°
C4	C6	H10	H11	120.0°	90.0°
C4	C6	H10	H12	120.0°	90.0°
C4	C6	H11	H12	120.0°	90.0°
H5	C4	C6	H10	59.6°	90.0°
H5	C4	C6	H11	179.5°	90.0°
H5	C4	C6	H12	60.5°	90.0°
H6	C4	C6	H10	59.6°	90.0°
H6	C4	C6	H11	60.4°	90.0°
H6	C4	C6	H12	179.6°	90.0°
H7	C5	H8	H9	120.0°	90.0°
H10	C6	H11	H12	120.0°	90.0°
C7	N2	H13	C2	123.7°	90.0°
N2	C7	C8	C9	127.3°	90.0°
N2	C7	C8	H14	117.7°	90.0°
N2	C7	C9	H14	120.3°	90.0°
N2	C7	C8	O1	173.3°	90.0°
N2	C7	C9	S1	1.1°	90.0°
N2	C7	C9	H15	117.9°	90.0°
N2	C7	C9	H16	120.2°	90.0°
C7	N2	C2	S1	0.9°	90.0°
N2	C7	C8	N3	6.8°	90.0°
H13	N2	C7	C8	115.2°	90.0°
H13	N2	C7	C9	122.0°	90.0°
H13	N2	C7	H14	2.0°	90.0°
H13	N2	C2	S1	121.5°	90.0°
C8	C7	C9	H14	114.6°	90.0°
C7	C8	O1	N3	179.9°	90.0°
C8	C7	C9	S1	126.2°	90.0°
C8	C7	C9	H15	7.2°	90.0°
C8	C7	C9	H16	114.8°	90.0°
C7	C8	N3	C10	176.0°	90.0°
C7	C8	N3	H17	4.0°	90.0°
C8	C7	N2	C2	124.2°	90.0°
C9	C7	C8	O1	46.0°	90.0°
C7	C9	S1	H15	119.0°	90.0°
C7	C9	S1	H16	119.0°	90.0°
C7	C9	H15	H16	122.9°	90.0°
C7	C9	S1	C2	0.6°	90.0°
C9	C7	N2	C2	1.4°	90.0°
C9	C7	C8	N3	134.1°	90.0°
H14	C7	C8	O1	68.9°	90.0°
H14	C7	C9	S1	119.2°	90.0°
H14	C7	C9	H15	121.8°	90.0°
H14	C7	C9	H16	0.2°	90.0°
H14	C7	N2	C2	118.7°	90.0°
H14	C7	C8	N3	111.0°	90.0°
O1	C8	N3	C10	3.9°	90.0°
O1	C8	N3	H17	176.1°	90.0°
S1	C9	H15	H16	122.9°	90.0°
C9	S1	C2	N2	0.1°	90.0°
H15	C9	S1	C2	118.5°	90.0°
H16	C9	S1	C2	119.6°	90.0°
C10	N3	H17	C8	180.0°	90.0°
N3	C10	C11	C12	123.7°	90.0°
N3	C10	C11	H18	119.0°	90.0°
N3	C10	C12	H18	118.4°	90.0°
N3	C10	C11	O2	159.9°	90.0°
N3	C10	C12	C13	62.2°	90.0°
N3	C10	C12	H19	58.4°	90.0°
N3	C10	C12	H20	177.3°	90.0°
N3	C10	C11	N4	20.7°	90.0°
H17	N3	C10	C11	90.9°	90.0°
H17	N3	C10	C12	32.6°	90.0°
H17	N3	C10	H18	150.5°	90.0°
C11	C10	C12	H18	117.2°	90.0°
C10	C11	O2	N4	179.4°	90.0°
C11	C10	C12	C13	173.5°	90.0°
C11	C10	C12	H19	65.9°	90.0°
C11	C10	C12	H20	53.0°	90.0°
C10	C11	N4	C16	174.0°	90.0°
C10	C11	N4	H28	6.0°	90.0°
C11	C10	N3	C8	89.0°	90.0°
C12	C10	C11	O2	76.4°	90.0°
C10	C12	C13	H19	120.6°	90.0°
C10	C12	C13	H20	120.5°	90.0°
C10	C12	H19	H20	118.3°	90.0°
C10	C12	C13	C14	179.4°	90.0°
C10	C12	C13	C15	55.3°	90.0°
C10	C12	C13	H21	63.0°	90.0°
C12	C10	N3	C8	147.4°	90.0°
C12	C10	C11	N4	103.0°	90.0°
H18	C10	C11	O2	40.9°	90.0°
H18	C10	C12	C13	56.3°	90.0°
H18	C10	C12	H19	176.8°	90.0°
H18	C10	C12	H20	64.3°	90.0°
H18	C10	N3	C8	29.5°	90.0°
H18	C10	C11	N4	139.7°	90.0°
O2	C11	N4	C16	6.6°	90.0°
O2	C11	N4	H28	173.4°	90.0°
C13	C12	H19	H20	118.4°	90.0°
C12	C13	C14	C15	124.4°	90.0°
C12	C13	C14	H21	117.4°	90.0°
C12	C13	C15	H21	118.3°	90.0°
C12	C13	C14	H22	180.0°	90.0°
C12	C13	C14	H23	60.0°	90.0°
C12	C13	C14	H24	60.0°	90.0°
C12	C13	C15	H25	180.0°	90.0°
C12	C13	C15	H26	60.0°	90.0°
C12	C13	C15	H27	60.0°	90.0°
H19	C12	C13	C14	60.0°	90.0°
H19	C12	C13	C15	175.9°	90.0°
H19	C12	C13	H21	57.5°	90.0°
H20	C12	C13	C14	58.9°	90.0°
H20	C12	C13	C15	65.2°	90.0°
H20	C12	C13	H21	176.5°	90.0°
C14	C13	C15	H21	118.4°	90.0°
C13	C14	H22	H23	120.0°	90.0°
C13	C14	H22	H24	120.0°	90.0°
C13	C14	H23	H24	120.0°	90.0°
C14	C13	C15	H25	56.7°	90.0°
C14	C13	C15	H26	63.3°	90.0°
C14	C13	C15	H27	176.7°	90.0°
C15	C13	C14	H22	55.6°	90.0°
C15	C13	C14	H23	175.7°	90.0°
C15	C13	C14	H24	64.4°	90.0°
C13	C15	H25	H26	120.0°	90.0°
C13	C15	H25	H27	120.0°	90.0°
C13	C15	H26	H27	120.0°	90.0°
H21	C13	C14	H22	62.6°	90.0°
H21	C13	C14	H23	57.4°	90.0°
H21	C13	C14	H24	177.4°	90.0°
H21	C13	C15	H25	61.7°	90.0°
H21	C13	C15	H26	178.3°	90.0°
H21	C13	C15	H27	58.3°	90.0°
H22	C14	H23	H24	120.0°	90.0°
H25	C15	H26	H27	120.0°	90.0°
C16	N4	H28	C11	180.0°	90.0°
N4	C16	C17	C18	125.3°	90.0°
N4	C16	C17	H29	119.1°	90.0°
N4	C16	C18	H29	117.0°	90.0°
N4	C16	C17	O3	145.2°	90.0°
N4	C16	C18	C19	62.1°	90.0°
N4	C16	C18	H30	177.2°	90.0°
N4	C16	C18	H31	58.6°	90.0°
N4	C16	C17	N5	35.2°	90.0°
H28	N4	C16	C17	113.5°	90.0°
H28	N4	C16	C18	11.3°	90.0°
H28	N4	C16	H29	127.8°	90.0°
C17	C16	C18	H29	115.6°	90.0°
C16	C17	O3	N5	179.6°	90.0°
C17	C16	C18	C19	170.5°	90.0°
C17	C16	C18	H30	49.8°	90.0°
C17	C16	C18	H31	68.8°	90.0°
C16	C17	N5	C21	179.7°	90.0°
C16	C17	N5	H35	0.3°	90.0°
C17	C16	N4	C11	66.5°	90.0°
C18	C16	C17	O3	89.5°	90.0°
C16	C18	C19	H30	120.7°	90.0°
C16	C18	C19	H31	120.7°	90.0°
C16	C18	H30	H31	117.8°	90.0°
C16	C18	C19	C20	94.3°	90.0°
C16	C18	C19	H32	26.4°	90.0°
C16	C18	C19	H33	145.0°	90.0°
C18	C16	N4	C11	168.7°	90.0°
C18	C16	C17	N5	90.1°	90.0°
H29	C16	C17	O3	26.1°	90.0°
H29	C16	C18	C19	54.9°	90.0°
H29	C16	C18	H30	65.8°	90.0°
H29	C16	C18	H31	175.6°	90.0°
H29	C16	N4	C11	52.2°	90.0°
H29	C16	C17	N5	154.3°	90.0°
O3	C17	N5	C21	0.7°	90.0°
O3	C17	N5	H35	179.4°	90.0°
C19	C18	H30	H31	117.8°	90.0°
C18	C19	C20	H32	120.7°	90.0°
C18	C19	C20	H33	120.7°	90.0°
C18	C19	H32	H33	117.8°	90.0°
C18	C19	C20	O4	27.5°	90.0°
C18	C19	C20	O5	152.3°	90.0°
H30	C18	C19	C20	145.0°	90.0°
H30	C18	C19	H32	94.3°	90.0°
H30	C18	C19	H33	24.3°	90.0°
H31	C18	C19	C20	26.4°	90.0°
H31	C18	C19	H32	147.1°	90.0°
H31	C18	C19	H33	94.3°	90.0°
C20	C19	H32	H33	117.8°	90.0°
C19	C20	O4	O5	179.7°	90.0°
C19	C20	O5	H34	179.7°	90.0°
H32	C19	C20	O4	93.3°	90.0°
H32	C19	C20	O5	87.0°	90.0°
H33	C19	C20	O4	148.2°	90.0°
H33	C19	C20	O5	31.6°	90.0°
O4	C20	O5	H34	0.0°	90.0°
C21	N5	H35	C17	180.0°	90.0°
N5	C21	C22	C23	122.8°	90.0°
N5	C21	C22	H36	119.6°	90.0°
N5	C21	C23	H36	120.4°	90.0°
N5	C21	C22	O6	59.4°	90.0°
N5	C21	C23	C24	58.8°	90.0°
N5	C21	C23	C25	177.9°	90.0°
N5	C21	C23	H37	59.7°	90.0°
N5	C21	C22	N6	118.9°	90.0°
H35	N5	C21	C22	75.5°	90.0°
H35	N5	C21	C23	45.7°	90.0°
H35	N5	C21	H36	165.5°	90.0°
C22	C21	C23	H36	117.7°	90.0°
C21	C22	O6	N6	178.2°	90.0°
C22	C21	C23	C24	179.4°	90.0°
C22	C21	C23	C25	56.0°	90.0°
C22	C21	C23	H37	62.2°	90.0°
C21	C22	N6	C27	176.3°	90.0°
C21	C22	N6	H46	3.8°	90.0°
C22	C21	N5	C17	104.5°	90.0°
C23	C21	C22	O6	63.4°	90.0°
C21	C23	C24	C25	122.7°	90.0°
C21	C23	C24	H37	118.4°	90.0°
C21	C23	C25	H37	118.1°	90.0°
C21	C23	C24	C26	58.5°	90.0°
C21	C23	C24	H38	62.1°	90.0°
C21	C23	C24	H39	179.1°	90.0°
C21	C23	C25	H40	180.0°	90.0°
C21	C23	C25	H41	60.0°	90.0°
C21	C23	C25	H42	60.0°	90.0°
C23	C21	N5	C17	134.3°	90.0°
C23	C21	C22	N6	118.3°	90.0°
H36	C21	C22	O6	178.9°	90.0°
H36	C21	C23	C24	61.7°	90.0°
H36	C21	C23	C25	61.7°	90.0°
H36	C21	C23	H37	179.9°	90.0°
H36	C21	N5	C17	14.5°	90.0°
H36	C21	C22	N6	0.6°	90.0°
O6	C22	N6	C27	2.0°	90.0°
O6	C22	N6	H46	178.0°	90.0°
C24	C23	C25	H37	118.9°	90.0°
C23	C24	C26	H38	120.6°	90.0°
C23	C24	C26	H39	120.6°	90.0°
C23	C24	H38	H39	118.1°	90.0°
C24	C23	C25	H40	57.0°	90.0°
C24	C23	C25	H41	177.0°	90.0°
C24	C23	C25	H42	63.0°	90.0°
C23	C24	C26	H43	180.0°	90.0°
C23	C24	C26	H44	60.0°	90.0°
C23	C24	C26	H45	60.0°	90.0°
C25	C23	C24	C26	64.2°	90.0°
C25	C23	C24	H38	175.1°	90.0°
C25	C23	C24	H39	56.4°	90.0°
C23	C25	H40	H41	120.0°	90.0°
C23	C25	H40	H42	120.0°	90.0°
C23	C25	H41	H42	120.0°	90.0°
H37	C23	C24	C26	176.9°	90.0°
H37	C23	C24	H38	56.2°	90.0°
H37	C23	C24	H39	62.5°	90.0°
H37	C23	C25	H40	61.9°	90.0°
H37	C23	C25	H41	58.1°	90.0°
H37	C23	C25	H42	178.1°	90.0°
C26	C24	H38	H39	118.2°	90.0°
C24	C26	H43	H44	120.0°	90.0°
C24	C26	H43	H45	120.0°	90.0°
C24	C26	H44	H45	120.0°	90.0°
H38	C24	C26	H43	59.4°	90.0°
H38	C24	C26	H44	179.4°	90.0°
H38	C24	C26	H45	60.6°	90.0°
H39	C24	C26	H43	59.4°	90.0°
H39	C24	C26	H44	60.6°	90.0°
H39	C24	C26	H45	179.4°	90.0°
H40	C25	H41	H42	119.9°	90.0°
H43	C26	H44	H45	120.0°	90.0°
C27	N6	H46	C22	180.0°	90.0°
N6	C27	C28	C29	123.6°	90.0°
N6	C27	C28	H47	118.6°	90.0°
N6	C27	C29	H47	119.0°	90.0°
N6	C27	C28	O7	43.5°	90.0°
N6	C27	C29	C30	59.8°	90.0°
N6	C27	C29	H48	60.7°	90.0°
N6	C27	C29	H49	179.6°	90.0°
N6	C27	C28	N8	134.3°	90.0°
H46	N6	C27	C28	98.3°	90.0°
H46	N6	C27	C29	25.2°	90.0°
H46	N6	C27	H47	143.6°	90.0°
C28	C27	C29	H47	117.8°	90.0°
C27	C28	O7	N8	177.7°	90.0°
C28	C27	C29	C30	177.0°	90.0°
C28	C27	C29	H48	62.4°	90.0°
C28	C27	C29	H49	56.4°	90.0°
C27	C28	N8	C33	176.3°	90.0°
C27	C28	N8	H58	3.7°	90.0°
C28	C27	N6	C22	81.7°	90.0°
C29	C27	C28	O7	80.1°	90.0°
C27	C29	C30	H48	120.6°	90.0°
C27	C29	C30	H49	120.6°	90.0°
C27	C29	H48	H49	118.1°	90.0°
C27	C29	C30	C31	57.9°	90.0°
C27	C29	C30	H50	62.5°	90.0°
C27	C29	C30	H51	178.3°	90.0°
C29	C27	N6	C22	154.8°	90.0°
C29	C27	C28	N8	102.1°	90.0°
H47	C27	C28	O7	162.1°	90.0°
H47	C27	C29	C30	59.1°	90.0°
H47	C27	C29	H48	179.7°	90.0°
H47	C27	C29	H49	61.5°	90.0°
H47	C27	N6	C22	36.4°	90.0°
H47	C27	C28	N8	15.7°	90.0°
O7	C28	N8	C33	5.9°	90.0°
O7	C28	N8	H58	174.1°	90.0°
C30	C29	H48	H49	118.1°	90.0°
C29	C30	C31	H50	120.4°	90.0°
C29	C30	C31	H51	120.4°	90.0°
C29	C30	H50	H51	118.7°	90.0°
C29	C30	C31	C32	104.1°	90.0°
C29	C30	C31	H52	135.5°	90.0°
C29	C30	C31	H53	16.4°	90.0°
H48	C29	C30	C31	178.5°	90.0°
H48	C29	C30	H50	58.1°	90.0°
H48	C29	C30	H51	61.1°	90.0°
H49	C29	C30	C31	62.7°	90.0°
H49	C29	C30	H50	176.9°	90.0°
H49	C29	C30	H51	57.7°	90.0°
C31	C30	H50	H51	118.7°	90.0°
C30	C31	C32	H52	120.4°	90.0°
C30	C31	C32	H53	120.4°	90.0°
C30	C31	H52	H53	118.7°	90.0°
C30	C31	C32	N7	163.1°	90.0°
C30	C31	C32	H54	43.0°	90.0°
C30	C31	C32	H55	76.9°	90.0°
H50	C30	C31	C32	16.4°	90.0°
H50	C30	C31	H52	104.0°	90.0°
H50	C30	C31	H53	136.8°	90.0°
H51	C30	C31	C32	135.5°	90.0°
H51	C30	C31	H52	15.1°	90.0°
H51	C30	C31	H53	104.0°	90.0°
C32	C31	H52	H53	118.7°	90.0°
C31	C32	N7	H54	120.1°	90.0°
C31	C32	N7	H55	120.1°	90.0°
C31	C32	H54	H55	119.8°	90.0°
C31	C32	N7	H56	16.1°	90.0°
C31	C32	N7	H57	133.5°	90.0°
C31	C32	N7	C64	105.2°	90.0°
H52	C31	C32	N7	76.5°	90.0°
H52	C31	C32	H54	163.5°	90.0°
H52	C31	C32	H55	43.6°	90.0°
H53	C31	C32	N7	42.6°	90.0°
H53	C31	C32	H54	77.4°	90.0°
H53	C31	C32	H55	162.7°	90.0°
N7	C32	H54	H55	119.8°	90.0°
C32	N7	H56	H57	116.0°	90.0°
C32	N7	H56	C64	128.0°	90.0°
C32	N7	H57	C64	128.0°	90.0°
C32	N7	C64	C63	179.5°	90.0°
C32	N7	C64	O15	1.4°	90.0°
H54	C32	N7	H56	104.0°	90.0°
H54	C32	N7	H57	13.5°	90.0°
H54	C32	N7	C64	134.8°	90.0°
H55	C32	N7	H56	136.2°	90.0°
H55	C32	N7	H57	106.4°	90.0°
H55	C32	N7	C64	14.9°	90.0°
H56	N7	H57	C64	116.0°	90.0°
H56	N7	C64	C63	58.2°	90.0°
H56	N7	C64	O15	122.6°	90.0°
H57	N7	C64	C63	59.2°	90.0°
H57	N7	C64	O15	119.9°	90.0°
N8	C33	C34	C37	124.3°	90.0°
N8	C33	C34	H59	118.2°	90.0°
N8	C33	C37	H59	120.7°	90.0°
N8	C33	C34	C35	53.8°	90.0°
N8	C33	C37	O8	168.9°	90.0°
C33	N8	H58	C28	180.0°	90.0°
N8	C33	C34	H60	174.2°	90.0°
N8	C33	C34	H61	66.7°	90.0°
N8	C33	C37	N10	12.2°	90.0°
C34	C33	C37	H59	117.5°	90.0°
C33	C34	C35	H60	120.5°	90.0°
C33	C34	C35	H61	120.5°	90.0°
C33	C34	C35	C36	172.4°	90.0°
C34	C33	C37	O8	47.1°	90.0°
C34	C33	N8	H58	56.9°	90.0°
C33	C34	H60	H61	118.6°	90.0°
C33	C34	C35	H62	67.5°	90.0°
C33	C34	C35	H63	52.2°	90.0°
C34	C33	N8	C28	123.1°	90.0°
C34	C33	C37	N10	133.9°	90.0°
C37	C33	C34	C35	178.1°	90.0°
C33	C37	O8	N10	178.8°	90.0°
C37	C33	N8	H58	65.2°	90.0°
C37	C33	C34	H60	61.4°	90.0°
C37	C33	C34	H61	57.6°	90.0°
C33	C37	N10	C38	176.6°	90.0°
C33	C37	N10	H68	3.4°	90.0°
C37	C33	N8	C28	114.8°	90.0°
C34	C35	C36	H62	120.2°	90.0°
C34	C35	C36	H63	120.2°	90.0°
C34	C35	C36	N9	178.2°	90.0°
C35	C34	C33	H59	64.4°	90.0°
C35	C34	H60	H61	118.6°	90.0°
C34	C35	H62	H63	119.5°	90.0°
C34	C35	C36	H64	57.8°	90.0°
C34	C35	C36	H65	61.4°	90.0°
C35	C36	N9	H64	120.4°	90.0°
C35	C36	N9	H65	120.4°	90.0°
C36	C35	C34	H60	51.9°	90.0°
C36	C35	C34	H61	67.1°	90.0°
C36	C35	H62	H63	119.5°	90.0°
C35	C36	H64	H65	118.7°	90.0°
C35	C36	N9	H66	180.0°	90.0°
C35	C36	N9	H67	60.0°	90.0°
N9	C36	C35	H62	61.7°	90.0°
N9	C36	C35	H63	58.0°	90.0°
N9	C36	H64	H65	118.7°	90.0°
C36	N9	H66	H67	120.0°	90.0°
O8	C37	C33	H59	70.4°	90.0°
O8	C37	N10	C38	4.5°	90.0°
O8	C37	N10	H68	175.5°	90.0°
H58	N8	C33	H59	174.5°	90.0°
H59	C33	C34	H60	56.1°	90.0°
H59	C33	C34	H61	175.1°	90.0°
H59	C33	N8	C28	5.5°	90.0°
H59	C33	C37	N10	108.5°	90.0°
H60	C34	C35	H62	172.1°	90.0°
H60	C34	C35	H63	68.3°	90.0°
H61	C34	C35	H62	53.0°	90.0°
H61	C34	C35	H63	172.7°	90.0°
H62	C35	C36	H64	177.9°	90.0°
H62	C35	C36	H65	58.8°	90.0°
H63	C35	C36	H64	62.4°	90.0°
H63	C35	C36	H65	178.4°	90.0°
H64	C36	N9	H66	59.6°	90.0°
H64	C36	N9	H67	179.6°	90.0°
H65	C36	N9	H66	59.6°	90.0°
H65	C36	N9	H67	60.5°	90.0°
C38	N10	H68	C37	180.0°	90.0°
N10	C38	C39	C40	122.1°	90.0°
N10	C38	C39	H69	119.3°	90.0°
N10	C38	C40	H69	122.5°	90.0°
N10	C38	C39	O9	39.1°	90.0°
N10	C38	C40	C41	66.2°	90.0°
N10	C38	C40	C42	174.6°	90.0°
N10	C38	C40	H70	54.5°	90.0°
N10	C38	C39	N11	141.2°	90.0°
H68	N10	C38	C39	43.7°	90.0°
H68	N10	C38	C40	75.9°	90.0°
H68	N10	C38	H69	162.4°	90.0°
C39	C38	C40	H69	119.0°	90.0°
C38	C39	O9	N11	179.7°	90.0°
C39	C38	C40	C41	175.3°	90.0°
C39	C38	C40	C42	56.1°	90.0°
C39	C38	C40	H70	64.0°	90.0°
C38	C39	N11	C44	178.6°	90.0°
C38	C39	N11	H79	1.5°	90.0°
C39	C38	N10	C37	136.3°	90.0°
C40	C38	C39	O9	83.0°	90.0°
C38	C40	C41	C42	121.3°	90.0°
C38	C40	C41	H70	120.4°	90.0°
C38	C40	C42	H70	119.8°	90.0°
C38	C40	C41	C43	178.2°	90.0°
C38	C40	C41	H71	57.6°	90.0°
C38	C40	C41	H72	61.2°	90.0°
C38	C40	C42	H73	180.0°	90.0°
C38	C40	C42	H74	60.0°	90.0°
C38	C40	C42	H75	60.0°	90.0°
C40	C38	N10	C37	104.1°	90.0°
C40	C38	C39	N11	96.7°	90.0°
H69	C38	C39	O9	158.3°	90.0°
H69	C38	C40	C41	56.3°	90.0°
H69	C38	C40	C42	62.9°	90.0°
H69	C38	C40	H70	177.0°	90.0°
H69	C38	N10	C37	17.7°	90.0°
H69	C38	C39	N11	22.0°	90.0°
O9	C39	N11	C44	1.1°	90.0°
O9	C39	N11	H79	178.9°	90.0°
C41	C40	C42	H70	118.3°	90.0°
C40	C41	C43	H71	120.6°	90.0°
C40	C41	C43	H72	120.6°	90.0°
C40	C41	H71	H72	118.2°	90.0°
C41	C40	C42	H73	58.1°	90.0°
C41	C40	C42	H74	178.1°	90.0°
C41	C40	C42	H75	61.9°	90.0°
C40	C41	C43	H76	180.0°	90.0°
C40	C41	C43	H77	60.0°	90.0°
C40	C41	C43	H78	60.0°	90.0°
C42	C40	C41	C43	56.9°	90.0°
C42	C40	C41	H71	63.7°	90.0°
C42	C40	C41	H72	177.5°	90.0°
C40	C42	H73	H74	120.0°	90.0°
C40	C42	H73	H75	120.0°	90.0°
C40	C42	H74	H75	120.0°	90.0°
H70	C40	C41	C43	61.4°	90.0°
H70	C40	C41	H71	178.0°	90.0°
H70	C40	C41	H72	59.2°	90.0°
H70	C40	C42	H73	60.2°	90.0°
H70	C40	C42	H74	59.9°	90.0°
H70	C40	C42	H75	179.8°	90.0°
C43	C41	H71	H72	118.2°	90.0°
C41	C43	H76	H77	120.0°	90.0°
C41	C43	H76	H78	120.0°	90.0°
C41	C43	H77	H78	120.0°	90.0°
H71	C41	C43	H76	59.4°	90.0°
H71	C41	C43	H77	179.4°	90.0°
H71	C41	C43	H78	60.6°	90.0°
H72	C41	C43	H76	59.4°	90.0°
H72	C41	C43	H77	60.6°	90.0°
H72	C41	C43	H78	179.4°	90.0°
H73	C42	H74	H75	120.0°	90.0°
H76	C43	H77	H78	120.0°	90.0°
C44	N11	H79	C39	180.0°	90.0°
N11	C44	C45	C46	121.7°	90.0°
N11	C44	C45	H80	120.6°	90.0°
N11	C44	C46	H80	120.1°	90.0°
N11	C44	C45	O10	20.7°	90.0°
N11	C44	C46	C47	65.7°	90.0°
N11	C44	C46	H81	173.6°	90.0°
N11	C44	C46	H82	55.1°	90.0°
N11	C44	C45	N12	160.9°	90.0°
H79	N11	C44	C45	83.8°	90.0°
H79	N11	C44	C46	36.6°	90.0°
H79	N11	C44	H80	156.0°	90.0°
C45	C44	C46	H80	117.8°	90.0°
C44	C45	O10	N12	178.3°	90.0°
C45	C44	C46	C47	172.2°	90.0°
C45	C44	C46	H81	51.5°	90.0°
C45	C44	C46	H82	67.1°	90.0°
C44	C45	N12	C53	175.7°	90.0°
C44	C45	N12	H88	4.3°	90.0°
C45	C44	N11	C39	96.1°	90.0°
C46	C44	C45	O10	101.0°	90.0°
C44	C46	C47	H81	120.7°	90.0°
C44	C46	C47	H82	120.7°	90.0°
C44	C46	H81	H82	117.7°	90.0°
C44	C46	C47	C48	71.7°	90.0°
C44	C46	C47	C49	109.3°	90.0°
C46	C44	N11	C39	143.5°	90.0°
C46	C44	C45	N12	77.4°	90.0°
H80	C44	C45	O10	141.4°	90.0°
H80	C44	C46	C47	54.4°	90.0°
H80	C44	C46	H81	66.3°	90.0°
H80	C44	C46	H82	175.1°	90.0°
H80	C44	N11	C39	24.0°	90.0°
H80	C44	C45	N12	40.2°	90.0°
O10	C45	N12	C53	2.7°	90.0°
O10	C45	N12	H88	177.3°	90.0°
C47	C46	H81	H82	117.8°	90.0°
C46	C47	C48	C49	179.0°	90.0°
C46	C47	C48	C50	179.1°	90.0°
C46	C47	C48	H83	0.9°	90.0°
C46	C47	C49	C51	178.9°	90.0°
C46	C47	C49	H84	1.1°	90.0°
H81	C46	C47	C48	49.0°	90.0°
H81	C46	C47	C49	130.0°	90.0°
H82	C46	C47	C48	167.6°	90.0°
H82	C46	C47	C49	11.4°	90.0°
C47	C48	C50	H83	180.0°	90.0°
C48	C47	C49	C51	0.2°	90.0°
C48	C47	C49	H84	179.8°	90.0°
C47	C48	C50	C52	0.4°	90.0°
C47	C48	C50	H85	179.5°	90.0°
C49	C47	C48	C50	0.1°	90.0°
C49	C47	C48	H83	179.9°	90.0°
C47	C49	C51	H84	180.0°	90.0°
C47	C49	C51	C52	0.1°	90.0°
C47	C49	C51	H86	179.9°	90.0°
C48	C50	C52	H85	180.0°	90.0°
C48	C50	C52	C51	0.5°	90.0°
C48	C50	C52	H87	179.4°	90.0°
H83	C48	C50	C52	179.5°	90.0°
H83	C48	C50	H85	0.5°	90.0°
C49	C51	C52	C50	0.3°	90.0°
C49	C51	C52	H86	180.0°	90.0°
C49	C51	C52	H87	179.7°	90.0°
H84	C49	C51	C52	179.9°	90.0°
H84	C49	C51	H86	0.1°	90.0°
C50	C52	C51	H87	180.0°	90.0°
C50	C52	C51	H86	179.7°	90.0°
H85	C50	C52	C51	179.4°	90.0°
H85	C50	C52	H87	0.6°	90.0°
H86	C51	C52	H87	0.3°	90.0°
C53	N12	H88	C45	180.0°	90.0°
N12	C53	C54	C55	123.3°	90.0°
N12	C53	C54	H89	121.0°	90.0°
N12	C53	C55	H89	118.6°	90.0°
N12	C53	C54	O11	153.7°	90.0°
N12	C53	C55	C56	66.0°	90.0°
N12	C53	C55	H90	54.6°	90.0°
N12	C53	C55	H91	173.5°	90.0°
N12	C53	C54	N15	28.9°	90.0°
H88	N12	C53	C54	109.3°	90.0°
H88	N12	C53	C55	12.1°	90.0°
H88	N12	C53	H89	130.1°	90.0°
C54	C53	C55	H89	115.8°	90.0°
C53	C54	O11	N15	177.3°	90.0°
C54	C53	C55	C56	168.4°	90.0°
C54	C53	C55	H90	71.1°	90.0°
C54	C53	C55	H91	47.8°	90.0°
C53	C54	N15	C59	174.9°	90.0°
C53	C54	N15	H96	5.1°	90.0°
C54	C53	N12	C45	70.7°	90.0°
C55	C53	C54	O11	83.0°	90.0°
C53	C55	C56	H90	120.6°	90.0°
C53	C55	C56	H91	120.6°	90.0°
C53	C55	H90	H91	118.2°	90.0°
C53	C55	C56	N13	179.4°	90.0°
C53	C55	C56	C57	1.5°	90.0°
C55	C53	N12	C45	167.9°	90.0°
C55	C53	C54	N15	94.5°	90.0°
H89	C53	C54	O11	32.7°	90.0°
H89	C53	C55	C56	52.6°	90.0°
H89	C53	C55	H90	173.2°	90.0°
H89	C53	C55	H91	68.0°	90.0°
H89	C53	N12	C45	49.9°	90.0°
H89	C53	C54	N15	149.9°	90.0°
O11	C54	N15	C59	2.5°	90.0°
O11	C54	N15	H96	177.5°	90.0°
C56	C55	H90	H91	118.2°	90.0°
C55	C56	N13	C57	179.3°	90.0°
C55	C56	N13	C58	180.0°	90.0°
C55	C56	N13	H92	0.0°	90.0°
C55	C56	C57	N14	179.9°	90.0°
C55	C56	C57	H93	0.1°	90.0°
H90	C55	C56	N13	58.9°	90.0°
H90	C55	C56	C57	122.1°	90.0°
H91	C55	C56	N13	60.0°	90.0°
H91	C55	C56	C57	119.1°	90.0°
C56	N13	C58	H92	180.0°	90.0°
N13	C56	C57	N14	0.9°	90.0°
N13	C56	C57	H93	179.1°	90.0°
C56	N13	C58	N14	0.2°	90.0°
C56	N13	C58	H94	179.8°	90.0°
C57	C56	N13	C58	0.7°	90.0°
C57	C56	N13	H92	179.3°	90.0°
C56	C57	N14	H93	180.0°	90.0°
C56	C57	N14	C58	0.8°	90.0°
C56	C57	N14	H95	179.2°	90.0°
N13	C58	N14	C57	0.4°	90.0°
N13	C58	N14	H94	180.0°	90.0°
N13	C58	N14	H95	179.6°	90.0°
H92	N13	C58	N14	179.8°	90.0°
H92	N13	C58	H94	0.2°	90.0°
C57	N14	C58	H95	180.0°	90.0°
C57	N14	C58	H94	179.6°	90.0°
H93	C57	N14	C58	179.2°	90.0°
H93	C57	N14	H95	0.8°	90.0°
H94	C58	N14	H95	0.4°	90.0°
C59	N15	H96	C54	180.0°	90.0°
N15	C59	C60	C61	130.2°	90.0°
N15	C59	C60	H97	117.0°	90.0°
N15	C59	C61	H97	114.0°	90.0°
N15	C59	C60	O12	167.1°	90.0°
N15	C59	C61	C62	71.4°	90.0°
N15	C59	C61	H98	49.3°	90.0°
N15	C59	C61	H99	167.9°	90.0°
N15	C59	C60	N16	11.5°	90.0°
H96	N15	C59	C60	49.9°	90.0°
H96	N15	C59	C61	80.1°	90.0°
H96	N15	C59	H97	166.4°	90.0°
C60	C59	C61	H97	112.9°	90.0°
C59	C60	O12	N16	178.5°	90.0°
C60	C59	C61	C62	61.7°	90.0°
C60	C59	C61	H98	177.7°	90.0°
C60	C59	C61	H99	59.0°	90.0°
C59	C60	N16	C63	179.8°	90.0°
C59	C60	N16	H101	0.2°	90.0°
C60	C59	N15	C54	130.1°	90.0°
C61	C59	C60	O12	62.7°	90.0°
C59	C61	C62	H98	120.7°	90.0°
C59	C61	C62	H99	120.7°	90.0°
C59	C61	H98	H99	118.0°	90.0°
C59	C61	C62	O13	176.2°	90.0°
C59	C61	C62	O14	1.9°	90.0°
C61	C59	N15	C54	99.9°	90.0°
C61	C59	C60	N16	118.7°	90.0°
H97	C59	C60	O12	50.1°	90.0°
H97	C59	C61	C62	174.6°	90.0°
H97	C59	C61	H98	64.7°	90.0°
H97	C59	C61	H99	53.9°	90.0°
H97	C59	N15	C54	13.6°	90.0°
H97	C59	C60	N16	128.4°	90.0°
O12	C60	N16	C63	1.7°	90.0°
O12	C60	N16	H101	178.3°	90.0°
C62	C61	H98	H99	118.0°	90.0°
C61	C62	O13	O14	178.1°	90.0°
C61	C62	O14	H100	177.9°	90.0°
H98	C61	C62	O13	63.2°	90.0°
H98	C61	C62	O14	118.8°	90.0°
H99	C61	C62	O13	55.5°	90.0°
H99	C61	C62	O14	122.6°	90.0°
O13	C62	O14	H100	0.0°	90.0°
C63	N16	H101	C60	180.0°	90.0°
N16	C63	C64	C65	123.6°	90.0°
N16	C63	C64	H102	119.5°	90.0°
N16	C63	C65	H102	118.1°	90.0°
N16	C63	C64	O15	166.4°	90.0°
N16	C63	C65	C66	71.5°	90.0°
N16	C63	C65	H103	48.9°	90.0°
N16	C63	C65	H104	168.2°	90.0°
N16	C63	C64	N7	14.5°	90.0°
H101	N16	C63	C64	104.0°	90.0°
H101	N16	C63	C65	19.2°	90.0°
H101	N16	C63	H102	136.9°	90.0°
C64	C63	C65	H102	117.0°	90.0°
C63	C64	O15	N7	179.1°	90.0°
C64	C63	C65	C66	163.6°	90.0°
C64	C63	C65	H103	76.0°	90.0°
C64	C63	C65	H104	43.2°	90.0°
C64	C63	N16	C60	76.0°	90.0°
C65	C63	C64	O15	70.0°	90.0°
C63	C65	C66	H103	120.4°	90.0°
C63	C65	C66	H104	120.3°	90.0°
C63	C65	H103	H104	118.9°	90.0°
C63	C65	C66	O16	67.1°	90.0°
C63	C65	C66	N17	110.7°	90.0°
C65	C63	C64	N7	109.1°	90.0°
C65	C63	N16	C60	160.8°	90.0°
H102	C63	C64	O15	46.9°	90.0°
H102	C63	C65	C66	46.6°	90.0°
H102	C63	C65	H103	167.0°	90.0°
H102	C63	C65	H104	73.7°	90.0°
H102	C63	C64	N7	134.0°	90.0°
H102	C63	N16	C60	43.1°	90.0°
C66	C65	H103	H104	118.9°	90.0°
C65	C66	O16	N17	177.6°	90.0°
C65	C66	N17	H105	177.6°	90.0°
C65	C66	N17	H106	2.4°	90.0°
H103	C65	C66	O16	172.6°	90.0°
H103	C65	C66	N17	9.7°	90.0°
H104	C65	C66	O16	53.3°	90.0°
H104	C65	C66	N17	129.0°	90.0°
O16	C66	N17	H105	0.0°	90.0°
O16	C66	N17	H106	180.0°	90.0°
C66	N17	H105	H106	180.0°	90.0°

Release date:	2013-08-14
Last modified:	2013-08-14
Processing site:	RCSB