PRD_002277

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	doub	0.00Å	1.38Å
C1	C5	sing	0.00Å	1.39Å
N1	C2	sing	0.00Å	1.47Å
C2	C3	sing	0.00Å	1.53Å
C2	C4	sing	0.00Å	1.39Å
C3	O1	sing	0.00Å	1.42Å
C4	N2	sing	0.00Å	1.39Å
C4	O2	doub	0.00Å	1.23Å
N2	C5	sing	0.00Å	1.47Å
C5	C6	sing	0.00Å	1.54Å
C6	C7	sing	0.00Å	1.53Å
C7	C8	sing	0.00Å	1.52Å
C8	O3	doub	0.00Å	1.22Å
C8	N3	sing	0.00Å	1.32Å
C2	H1	sing	0.00Å	1.10Å
C3	H2	sing	0.00Å	1.10Å
C3	H3	sing	0.00Å	1.10Å
O1	H4	sing	0.00Å	0.95Å
N2	H5	sing	0.00Å	1.00Å
C5	H6	sing	0.00Å	1.10Å
C6	H7	sing	0.00Å	1.10Å
C6	H8	sing	0.00Å	1.10Å
C7	H9	sing	0.00Å	1.10Å
C7	H10	sing	0.00Å	1.10Å
N3	H11	sing	0.00Å	1.00Å
N3	H12	sing	0.00Å	1.00Å
N4	C9	sing	0.00Å	1.46Å
N4	H13	sing	0.00Å	1.00Å
C9	C10	sing	0.00Å	1.55Å
C9	C11	sing	0.00Å	1.53Å
C9	H14	sing	0.00Å	1.10Å
C10	O4	doub	0.00Å	1.23Å
C11	O5	sing	0.00Å	1.43Å
C11	H15	sing	0.00Å	1.10Å
C11	H16	sing	0.00Å	1.10Å
O5	H17	sing	0.00Å	0.95Å
N5	C12	sing	0.00Å	1.50Å
N5	C16	sing	0.00Å	1.50Å
C12	C13	sing	0.00Å	1.44Å
C12	C14	sing	0.00Å	1.55Å
C12	H18	sing	0.00Å	1.10Å
C13	O6	doub	0.00Å	1.23Å
C14	C15	sing	0.00Å	1.50Å
C14	H19	sing	0.00Å	1.10Å
C14	H20	sing	0.00Å	1.10Å
C15	C16	sing	0.00Å	1.51Å
C15	H21	sing	0.00Å	1.10Å
C15	H22	sing	0.00Å	1.10Å
C16	H23	sing	0.00Å	1.10Å
C16	H24	sing	0.00Å	1.10Å
N6	C17	sing	0.00Å	1.44Å
N6	H25	sing	0.00Å	1.00Å
C17	C18	sing	0.00Å	1.53Å
C17	H26	sing	0.00Å	1.10Å
C17	H27	sing	0.00Å	1.10Å
C18	O7	doub	0.00Å	1.23Å
N7	C19	sing	0.00Å	1.43Å
N7	H28	sing	0.00Å	1.00Å
C19	C20	sing	0.00Å	1.51Å
C19	C21	sing	0.00Å	1.51Å
C19	H29	sing	0.00Å	1.10Å
C21	C22	sing	0.00Å	1.52Å
C21	H30	sing	0.00Å	1.10Å
C21	H31	sing	0.00Å	1.10Å
C22	O8	doub	0.00Å	1.23Å
C22	N8	sing	0.00Å	1.33Å
N8	H32	sing	0.00Å	1.00Å
N8	H33	sing	0.00Å	1.00Å
N9	C23	sing	0.00Å	1.35Å
C23	C24	sing	0.00Å	1.35Å
C23	C25	doub	0.00Å	1.34Å
C24	O9	doub	0.00Å	1.23Å
C25	S1	sing	0.00Å	1.71Å
N9	H34	sing	0.00Å	1.00Å
C25	H35	sing	0.00Å	1.08Å
N10	C26	sing	0.00Å	1.47Å
N10	H36	sing	0.00Å	1.00Å
C26	C27	sing	0.00Å	1.53Å
C26	C28	sing	0.00Å	1.52Å
C26	H37	sing	0.00Å	1.10Å
C27	O10	doub	0.00Å	1.22Å
C28	H38	sing	0.00Å	1.10Å
C28	H39	sing	0.00Å	1.10Å
C28	H40	sing	0.00Å	1.10Å
N11	C29	sing	0.00Å	1.47Å
N11	H41	sing	0.00Å	1.00Å
C29	C30	sing	0.00Å	1.51Å
C29	C31	sing	0.00Å	1.52Å
C29	H42	sing	0.00Å	1.10Å
C31	O11	sing	0.00Å	1.43Å
C31	H43	sing	0.00Å	1.10Å
C31	H44	sing	0.00Å	1.10Å
O11	H45	sing	0.00Å	0.95Å
N12	C32	sing	0.00Å	1.34Å
C32	C33	sing	0.00Å	1.34Å
C32	C34	doub	0.00Å	1.34Å
C33	O12	doub	0.00Å	1.23Å
C34	S2	sing	0.00Å	1.68Å
N12	H46	sing	0.00Å	1.00Å
C34	H47	sing	0.00Å	1.08Å
N13	C35	sing	0.00Å	1.47Å
N13	H48	sing	0.00Å	1.00Å
C35	C36	sing	0.00Å	1.54Å
C35	C37	sing	0.00Å	1.53Å
C35	H49	sing	0.00Å	1.10Å
C36	O13	doub	0.00Å	1.22Å
C37	O14	sing	0.00Å	1.42Å
C37	H50	sing	0.00Å	1.10Å
C37	H51	sing	0.00Å	1.10Å
O14	H52	sing	0.00Å	0.95Å
N14	C38	sing	0.00Å	1.47Å
N14	H53	sing	0.00Å	1.00Å
C38	C39	sing	0.00Å	1.54Å
C38	C40	sing	0.00Å	1.53Å
C38	H54	sing	0.00Å	1.10Å
C40	C41	sing	0.00Å	1.52Å
C40	H55	sing	0.00Å	1.10Å
C40	H56	sing	0.00Å	1.10Å
C41	O15	doub	0.00Å	1.23Å
C41	N15	sing	0.00Å	1.33Å
N15	H57	sing	0.00Å	1.00Å
N15	H58	sing	0.00Å	1.00Å
N16	C42	sing	0.00Å	1.33Å
N16	H59	sing	0.00Å	1.00Å
C42	C43	sing	0.00Å	1.34Å
C42	C44	sing	0.00Å	1.34Å
C42	H60	sing	0.00Å	1.10Å
C43	O16	doub	0.00Å	1.22Å
C44	O17	sing	0.00Å	1.34Å
C44	H61	sing	0.00Å	1.10Å
C44	H62	sing	0.00Å	1.10Å
N17	C45	sing	0.00Å	1.46Å
N17	H63	sing	0.00Å	1.00Å
C45	C46	sing	0.00Å	1.52Å
C45	C47	sing	0.00Å	1.52Å
C45	H64	sing	0.00Å	1.10Å
C46	O18	doub	0.00Å	1.23Å
C47	H65	sing	0.00Å	1.10Å
C47	H66	sing	0.00Å	1.10Å
C47	H67	sing	0.00Å	1.10Å
N18	C48	sing	0.00Å	1.48Å
N18	H68	sing	0.00Å	1.00Å
C48	C49	sing	0.00Å	1.54Å
C48	C50	sing	0.00Å	1.54Å
C48	H69	sing	0.00Å	1.10Å
C49	O19	doub	0.00Å	1.23Å
C50	O20	sing	0.00Å	1.43Å
C50	H70	sing	0.00Å	1.10Å
C50	H71	sing	0.00Å	1.10Å
O20	H72	sing	0.00Å	0.95Å
N19	C51	sing	0.00Å	1.48Å
N19	H73	sing	0.00Å	1.00Å
C51	C52	sing	0.00Å	1.52Å
C51	C53	sing	0.00Å	1.53Å
C51	H74	sing	0.00Å	1.10Å
C52	O21	doub	0.00Å	1.23Å
C53	H75	sing	0.00Å	1.10Å
C53	H76	sing	0.00Å	1.10Å
C53	H77	sing	0.00Å	1.10Å
N20	C54	sing	0.00Å	1.47Å
N20	H78	sing	0.00Å	1.00Å
C54	C55	sing	0.00Å	1.53Å
C54	C56	sing	0.00Å	1.53Å
C54	H79	sing	0.00Å	1.10Å
C56	C57	sing	0.00Å	1.53Å
C56	H80	sing	0.00Å	1.10Å
C56	H81	sing	0.00Å	1.10Å
C57	O22	doub	0.00Å	1.23Å
C57	N21	sing	0.00Å	1.34Å
N21	H82	sing	0.00Å	1.00Å
N21	H83	sing	0.00Å	1.00Å
N22	C58	sing	0.00Å	1.35Å
C58	C59	sing	0.00Å	1.34Å
C58	C60	doub	0.00Å	1.34Å
C59	O23	doub	0.00Å	1.24Å
C60	S3	sing	0.00Å	1.70Å
N22	H84	sing	0.00Å	1.00Å
C60	H85	sing	0.00Å	1.08Å
C61	O24	doub	0.00Å	1.23Å
C61	C62	sing	0.00Å	1.54Å
C62	C63	sing	0.00Å	1.54Å
C62	N23	sing	0.00Å	1.48Å
C63	O25	sing	0.00Å	1.44Å
C63	C64	sing	0.00Å	1.54Å
C61	H86	sing	0.00Å	1.08Å
C62	H87	sing	0.00Å	1.10Å
C63	H88	sing	0.00Å	1.10Å
C64	H89	sing	0.00Å	1.10Å
C64	H90	sing	0.00Å	1.10Å
C64	H91	sing	0.00Å	1.10Å
O25	H92	sing	0.00Å	0.95Å
N23	H93	sing	0.00Å	1.00Å
C1	N4	sing	0.00Å	1.32Å
C10	N5	sing	0.00Å	1.33Å
C13	N6	sing	0.00Å	1.34Å
C18	N7	sing	0.00Å	1.32Å
C20	S1	sing	0.00Å	1.59Å
C20	N9	sing	0.00Å	1.34Å
C24	N10	sing	0.00Å	1.34Å
C27	N11	sing	0.00Å	1.34Å
C30	N12	sing	0.00Å	1.33Å
C30	S2	sing	0.00Å	1.63Å
C33	N13	sing	0.00Å	1.33Å
C36	N14	sing	0.00Å	1.33Å
C39	O17	sing	0.00Å	1.37Å
C39	N16	sing	0.00Å	1.33Å
C43	N17	sing	0.00Å	1.33Å
C46	N18	sing	0.00Å	1.35Å
C49	N19	sing	0.00Å	1.35Å
C52	N20	sing	0.00Å	1.34Å
C55	N22	sing	0.00Å	1.34Å
C55	S3	sing	0.00Å	1.64Å
C59	N23	sing	0.00Å	1.35Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	C5	123.8°	90.0°
C1	N1	C2	123.2°	90.0°
N1	C1	N4	119.8°	90.0°
C1	C5	N2	112.7°	90.0°
C1	C5	C6	110.8°	90.0°
C1	C5	H6	108.3°	90.0°
C5	C1	N4	116.2°	90.0°
N1	C2	C3	108.3°	90.0°
N1	C2	C4	113.5°	90.0°
N1	C2	H1	108.4°	90.0°
C3	C2	C4	109.4°	90.0°
C2	C3	O1	109.8°	90.0°
C3	C2	H1	107.7°	90.0°
C2	C3	H2	109.4°	90.0°
C2	C3	H3	109.4°	90.0°
C2	C4	N2	122.5°	90.0°
C2	C4	O2	120.3°	90.0°
C4	C2	H1	109.5°	90.0°
O1	C3	H2	109.4°	90.0°
O1	C3	H3	109.4°	90.0°
C3	O1	H4	109.5°	90.0°
N2	C4	O2	117.2°	90.0°
C4	N2	C5	124.0°	90.0°
C4	N2	H5	118.0°	90.0°
N2	C5	C6	110.9°	90.0°
C5	N2	H5	118.0°	90.0°
N2	C5	H6	107.3°	90.0°
C5	C6	C7	112.0°	90.0°
C6	C5	H6	106.6°	90.0°
C5	C6	H7	108.8°	90.0°
C5	C6	H8	108.8°	90.0°
C6	C7	C8	107.5°	90.0°
C7	C6	H7	108.8°	90.0°
C7	C6	H8	108.9°	90.0°
C6	C7	H9	109.9°	90.0°
C6	C7	H10	109.9°	90.0°
C7	C8	O3	120.1°	90.0°
C7	C8	N3	116.4°	90.0°
C8	C7	H9	109.9°	90.0°
C8	C7	H10	110.0°	90.0°
O3	C8	N3	123.5°	90.0°
C8	N3	H11	120.0°	90.0°
C8	N3	H12	120.0°	90.0°
H2	C3	H3	109.5°	90.0°
H7	C6	H8	109.5°	90.0°
H9	C7	H10	109.5°	90.0°
H11	N3	H12	120.0°	90.0°
C9	N4	H13	119.1°	90.0°
N4	C9	C10	110.5°	90.0°
N4	C9	C11	107.3°	90.0°
N4	C9	H14	110.5°	90.0°
C9	N4	C1	121.8°	90.0°
H13	N4	C1	119.1°	90.0°
C10	C9	C11	109.7°	90.0°
C10	C9	H14	109.3°	90.0°
C9	C10	O4	122.4°	90.0°
C9	C10	N5	114.6°	90.0°
C11	C9	H14	109.5°	90.0°
C9	C11	O5	110.3°	90.0°
C9	C11	H15	109.3°	90.0°
C9	C11	H16	109.3°	90.0°
O4	C10	N5	122.8°	90.0°
O5	C11	H15	109.3°	90.0°
O5	C11	H16	109.3°	90.0°
C11	O5	H17	109.5°	90.0°
H15	C11	H16	109.5°	90.0°
C12	N5	C16	107.5°	90.0°
N5	C12	C13	125.0°	90.0°
N5	C12	C14	102.7°	90.0°
N5	C12	H18	106.0°	90.0°
C12	N5	C10	129.6°	90.0°
N5	C16	C15	102.2°	90.0°
N5	C16	H23	111.3°	90.0°
N5	C16	H24	111.2°	90.0°
C16	N5	C10	122.0°	90.0°
C13	C12	C14	109.6°	90.0°
C13	C12	H18	106.6°	90.0°
C12	C13	O6	117.8°	90.0°
C12	C13	N6	125.4°	90.0°
C14	C12	H18	105.4°	90.0°
C12	C14	C15	101.5°	90.0°
C12	C14	H19	111.4°	90.0°
C12	C14	H20	111.4°	90.0°
O6	C13	N6	116.5°	90.0°
C15	C14	H19	111.4°	90.0°
C15	C14	H20	111.4°	90.0°
C14	C15	C16	99.3°	90.0°
C14	C15	H21	111.9°	90.0°
C14	C15	H22	112.0°	90.0°
H19	C14	H20	109.5°	90.0°
C16	C15	H21	112.0°	90.0°
C16	C15	H22	112.0°	90.0°
C15	C16	H23	111.3°	90.0°
C15	C16	H24	111.3°	90.0°
H21	C15	H22	109.5°	90.0°
H23	C16	H24	109.5°	90.0°
C17	N6	H25	113.4°	90.0°
N6	C17	C18	99.4°	90.0°
N6	C17	H26	111.9°	90.0°
N6	C17	H27	111.9°	90.0°
C17	N6	C13	133.3°	90.0°
H25	N6	C13	113.3°	90.0°
C18	C17	H26	111.9°	90.0°
C18	C17	H27	111.9°	90.0°
C17	C18	O7	124.0°	90.0°
C17	C18	N7	112.7°	90.0°
H26	C17	H27	109.5°	90.0°
O7	C18	N7	123.0°	90.0°
C19	N7	H28	119.3°	90.0°
N7	C19	C20	105.8°	90.0°
N7	C19	C21	104.2°	90.0°
N7	C19	H29	113.5°	90.0°
C19	N7	C18	121.4°	90.0°
H28	N7	C18	119.3°	90.0°
C20	C19	C21	108.3°	90.0°
C20	C19	H29	112.2°	90.0°
C19	C20	S1	125.2°	90.0°
C19	C20	N9	124.8°	90.0°
C21	C19	H29	112.3°	90.0°
C19	C21	C22	113.0°	90.0°
C19	C21	H30	108.5°	90.0°
C19	C21	H31	108.6°	90.0°
C22	C21	H30	108.6°	90.0°
C22	C21	H31	108.6°	90.0°
C21	C22	O8	119.5°	90.0°
C21	C22	N8	116.5°	90.0°
H30	C21	H31	109.5°	90.0°
O8	C22	N8	124.0°	90.0°
C22	N8	H32	120.0°	90.0°
C22	N8	H33	120.0°	90.0°
H32	N8	H33	120.0°	90.0°
N9	C23	C24	122.3°	90.0°
N9	C23	C25	113.6°	90.0°
C23	N9	H34	108.2°	90.0°
C23	N9	C20	114.3°	90.0°
C24	C23	C25	124.1°	90.0°
C23	C24	O9	122.2°	90.0°
C23	C24	N10	114.8°	90.0°
C23	C25	S1	106.8°	90.0°
C23	C25	H35	126.6°	90.0°
O9	C24	N10	123.0°	90.0°
S1	C25	H35	126.6°	90.0°
C25	S1	C20	95.3°	90.0°
H34	N9	C20	108.3°	90.0°
C26	N10	H36	118.1°	90.0°
N10	C26	C27	110.3°	90.0°
N10	C26	C28	109.0°	90.0°
N10	C26	H37	110.1°	90.0°
C26	N10	C24	123.8°	90.0°
H36	N10	C24	118.1°	90.0°
C27	C26	C28	108.8°	90.0°
C27	C26	H37	109.2°	90.0°
C26	C27	O10	120.6°	90.0°
C26	C27	N11	116.8°	90.0°
C28	C26	H37	109.4°	90.0°
C26	C28	H38	109.5°	90.0°
C26	C28	H39	109.5°	90.0°
C26	C28	H40	109.5°	90.0°
O10	C27	N11	122.7°	90.0°
H38	C28	H39	109.5°	90.0°
H38	C28	H40	109.5°	90.0°
H39	C28	H40	109.4°	90.0°
C29	N11	H41	119.3°	90.0°
N11	C29	C30	109.5°	90.0°
N11	C29	C31	111.2°	90.0°
N11	C29	H42	109.7°	90.0°
C29	N11	C27	121.4°	90.0°
H41	N11	C27	119.3°	90.0°
C30	C29	C31	108.1°	90.0°
C30	C29	H42	109.2°	90.0°
C29	C30	N12	123.7°	90.0°
C29	C30	S2	126.1°	90.0°
C31	C29	H42	109.1°	90.0°
C29	C31	O11	108.9°	90.0°
C29	C31	H43	109.6°	90.0°
C29	C31	H44	109.6°	90.0°
O11	C31	H43	109.6°	90.0°
O11	C31	H44	109.6°	90.0°
C31	O11	H45	109.5°	90.0°
H43	C31	H44	109.5°	90.0°
N12	C32	C33	121.7°	90.0°
N12	C32	C34	114.1°	90.0°
C32	N12	H46	108.4°	90.0°
C32	N12	C30	113.7°	90.0°
C33	C32	C34	124.1°	90.0°
C32	C33	O12	122.2°	90.0°
C32	C33	N13	114.3°	90.0°
C32	C34	S2	107.9°	90.0°
C32	C34	H47	126.1°	90.0°
O12	C33	N13	123.5°	90.0°
S2	C34	H47	126.1°	90.0°
C34	S2	C30	94.1°	90.0°
H46	N12	C30	108.4°	90.0°
C35	N13	H48	118.9°	90.0°
N13	C35	C36	110.5°	90.0°
N13	C35	C37	106.2°	90.0°
N13	C35	H49	110.7°	90.0°
C35	N13	C33	122.1°	90.0°
H48	N13	C33	119.0°	90.0°
C36	C35	C37	109.9°	90.0°
C36	C35	H49	109.7°	90.0°
C35	C36	O13	121.1°	90.0°
C35	C36	N14	116.1°	90.0°
C37	C35	H49	109.8°	90.0°
C35	C37	O14	111.9°	90.0°
C35	C37	H50	108.9°	90.0°
C35	C37	H51	108.9°	90.0°
O13	C36	N14	122.8°	90.0°
O14	C37	H50	108.9°	90.0°
O14	C37	H51	108.9°	90.0°
C37	O14	H52	109.5°	90.0°
H50	C37	H51	109.4°	90.0°
C38	N14	H53	118.8°	90.0°
N14	C38	C39	114.4°	90.0°
N14	C38	C40	112.0°	90.0°
N14	C38	H54	108.2°	90.0°
C38	N14	C36	122.4°	90.0°
H53	N14	C36	118.8°	90.0°
C39	C38	C40	106.8°	90.0°
C39	C38	H54	107.5°	90.0°
C38	C39	O17	123.2°	90.0°
C38	C39	N16	126.4°	90.0°
C40	C38	H54	107.6°	90.0°
C38	C40	C41	109.2°	90.0°
C38	C40	H55	109.6°	90.0°
C38	C40	H56	109.5°	90.0°
C41	C40	H55	109.6°	90.0°
C41	C40	H56	109.6°	90.0°
C40	C41	O15	121.4°	90.0°
C40	C41	N15	114.8°	90.0°
H55	C40	H56	109.5°	90.0°
O15	C41	N15	123.9°	90.0°
C41	N15	H57	120.0°	90.0°
C41	N15	H58	120.0°	90.0°
H57	N15	H58	120.0°	90.0°
C42	N16	H59	110.6°	90.0°
N16	C42	C43	125.0°	90.0°
N16	C42	C44	111.4°	90.0°
N16	C42	H60	90.4°	90.0°
C42	N16	C39	105.0°	90.0°
H59	N16	C39	110.6°	90.0°
C43	C42	C44	123.6°	90.0°
C43	C42	H60	90.4°	90.0°
C42	C43	O16	120.7°	90.0°
C42	C43	N17	116.5°	90.0°
C44	C42	H60	90.4°	90.0°
C42	C44	O17	107.1°	90.0°
C42	C44	H61	110.0°	90.0°
C42	C44	H62	110.0°	90.0°
O16	C43	N17	122.8°	90.0°
O17	C44	H61	110.0°	90.0°
O17	C44	H62	110.0°	90.0°
C44	O17	C39	106.1°	90.0°
H61	C44	H62	109.5°	90.0°
C45	N17	H63	119.5°	90.0°
N17	C45	C46	107.2°	90.0°
N17	C45	C47	111.9°	90.0°
N17	C45	H64	109.2°	90.0°
C45	N17	C43	120.9°	90.0°
H63	N17	C43	119.5°	90.0°
C46	C45	C47	111.6°	90.0°
C46	C45	H64	108.4°	90.0°
C45	C46	O18	119.2°	90.0°
C45	C46	N18	115.7°	90.0°
C47	C45	H64	108.5°	90.0°
C45	C47	H65	109.5°	90.0°
C45	C47	H66	109.5°	90.0°
C45	C47	H67	109.4°	90.0°
O18	C46	N18	125.1°	90.0°
H65	C47	H66	109.4°	90.0°
H65	C47	H67	109.5°	90.0°
H66	C47	H67	109.5°	90.0°
C48	N18	H68	118.4°	90.0°
N18	C48	C49	116.9°	90.0°
N18	C48	C50	109.2°	90.0°
N18	C48	H69	107.6°	90.0°
C48	N18	C46	123.2°	90.0°
H68	N18	C46	118.4°	90.0°
C49	C48	C50	108.8°	90.0°
C49	C48	H69	107.0°	90.0°
C48	C49	O19	123.0°	90.0°
C48	C49	N19	112.5°	90.0°
C50	C48	H69	107.0°	90.0°
C48	C50	O20	109.0°	90.0°
C48	C50	H70	109.6°	90.0°
C48	C50	H71	109.6°	90.0°
O19	C49	N19	124.4°	90.0°
O20	C50	H70	109.6°	90.0°
O20	C50	H71	109.6°	90.0°
C50	O20	H72	109.5°	90.0°
H70	C50	H71	109.5°	90.0°
C51	N19	H73	117.8°	90.0°
N19	C51	C52	111.7°	90.0°
N19	C51	C53	110.8°	90.0°
N19	C51	H74	109.1°	90.0°
C51	N19	C49	124.4°	90.0°
H73	N19	C49	117.8°	90.0°
C52	C51	C53	108.4°	90.0°
C52	C51	H74	108.5°	90.0°
C51	C52	O21	121.9°	90.0°
C51	C52	N20	111.8°	90.0°
C53	C51	H74	108.4°	90.0°
C51	C53	H75	109.5°	90.0°
C51	C53	H76	109.5°	90.0°
C51	C53	H77	109.5°	90.0°
O21	C52	N20	126.3°	90.0°
H75	C53	H76	109.5°	90.0°
H75	C53	H77	109.5°	90.0°
H76	C53	H77	109.5°	90.0°
C54	N20	H78	116.5°	90.0°
N20	C54	C55	104.4°	90.0°
N20	C54	C56	109.7°	90.0°
N20	C54	H79	111.4°	90.0°
C54	N20	C52	127.1°	90.0°
H78	N20	C52	116.5°	90.0°
C55	C54	C56	110.4°	90.0°
C55	C54	H79	110.4°	90.0°
C54	C55	N22	122.7°	90.0°
C54	C55	S3	128.0°	90.0°
C56	C54	H79	110.4°	90.0°
C54	C56	C57	109.7°	90.0°
C54	C56	H80	109.4°	90.0°
C54	C56	H81	109.4°	90.0°
C57	C56	H80	109.4°	90.0°
C57	C56	H81	109.4°	90.0°
C56	C57	O22	120.7°	90.0°
C56	C57	N21	115.0°	90.0°
H80	C56	H81	109.5°	90.0°
O22	C57	N21	124.2°	90.0°
C57	N21	H82	120.0°	90.0°
C57	N21	H83	120.0°	90.0°
H82	N21	H83	119.9°	90.0°
N22	C58	C59	120.9°	90.0°
N22	C58	C60	115.0°	90.0°
C58	N22	H84	108.3°	90.0°
C58	N22	C55	114.2°	90.0°
C59	C58	C60	124.0°	90.0°
C58	C59	O23	120.0°	90.0°
C58	C59	N23	116.7°	90.0°
C58	C60	S3	106.6°	90.0°
C58	C60	H85	126.7°	90.0°
O23	C59	N23	123.3°	90.0°
S3	C60	H85	126.7°	90.0°
C60	S3	C55	94.9°	90.0°
H84	N22	C55	108.3°	90.0°
O24	C61	C62	121.6°	90.0°
O24	C61	H86	119.2°	90.0°
C61	C62	C63	109.5°	90.0°
C61	C62	N23	110.8°	90.0°
C62	C61	H86	119.2°	90.0°
C61	C62	H87	108.7°	90.0°
C63	C62	N23	109.6°	90.0°
C62	C63	O25	110.4°	90.0°
C62	C63	C64	110.2°	90.0°
C63	C62	H87	108.7°	90.0°
C62	C63	H88	108.2°	90.0°
N23	C62	H87	109.5°	90.0°
C62	N23	H93	117.7°	90.0°
C62	N23	C59	124.6°	90.0°
O25	C63	C64	110.2°	90.0°
O25	C63	H88	109.5°	90.0°
C63	O25	H92	109.5°	90.0°
C64	C63	H88	108.2°	90.0°
C63	C64	H89	109.5°	90.0°
C63	C64	H90	109.5°	90.0°
C63	C64	H91	109.5°	90.0°
H89	C64	H90	109.5°	90.0°
H89	C64	H91	109.4°	90.0°
H90	C64	H91	109.5°	90.0°
H93	N23	C59	117.7°	90.0°
S1	C20	N9	110.0°	90.0°
N12	C30	S2	110.1°	90.0°
O17	C39	N16	110.4°	90.0°
N22	C55	S3	109.2°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	C5	N4	176.0°	90.0°
C1	N1	C2	C3	115.2°	90.0°
C1	N1	C2	C4	6.4°	90.0°
N1	C1	C5	N2	2.0°	90.0°
N1	C1	C5	C6	126.9°	90.0°
C1	N1	C2	H1	128.2°	90.0°
N1	C1	C5	H6	116.5°	90.0°
N1	C1	N4	C9	4.0°	90.0°
N1	C1	N4	H13	175.9°	90.0°
C5	C1	N1	C2	6.0°	90.0°
C1	C5	N2	C4	0.9°	90.0°
C1	C5	N2	C6	124.8°	90.0°
C1	C5	N2	H6	119.2°	90.0°
C1	C5	C6	H6	117.6°	90.0°
C1	C5	C6	C7	70.7°	90.0°
C1	C5	N2	H5	179.1°	90.0°
C1	C5	C6	H7	49.7°	90.0°
C1	C5	C6	H8	168.9°	90.0°
C5	C1	N4	C9	179.7°	90.0°
C5	C1	N4	H13	0.3°	90.0°
N1	C2	C3	C4	124.1°	90.0°
N1	C2	C3	H1	117.0°	90.0°
N1	C2	C4	H1	121.2°	90.0°
N1	C2	C3	O1	59.2°	90.0°
N1	C2	C4	N2	3.5°	90.0°
N1	C2	C4	O2	176.6°	90.0°
N1	C2	C3	H2	179.2°	90.0°
N1	C2	C3	H3	60.9°	90.0°
C2	N1	C1	N4	178.1°	90.0°
C3	C2	C4	H1	117.7°	90.0°
C2	C3	O1	H2	120.0°	90.0°
C2	C3	O1	H3	120.1°	90.0°
C3	C2	C4	N2	117.6°	90.0°
C3	C2	C4	O2	62.3°	90.0°
C2	C3	H2	H3	119.9°	90.0°
C2	C3	O1	H4	180.0°	90.0°
C4	C2	C3	O1	64.9°	90.0°
C2	C4	N2	O2	179.9°	90.0°
C2	C4	N2	C5	0.1°	90.0°
C4	C2	C3	H2	55.1°	90.0°
C4	C2	C3	H3	175.0°	90.0°
C2	C4	N2	H5	179.9°	90.0°
O1	C3	C2	H1	176.2°	90.0°
O1	C3	H2	H3	119.9°	90.0°
C4	N2	C5	H5	180.0°	90.0°
C4	N2	C5	C6	123.9°	90.0°
N2	C4	C2	H1	124.7°	90.0°
C4	N2	C5	H6	120.0°	90.0°
O2	C4	N2	C5	180.0°	90.0°
O2	C4	C2	H1	55.4°	90.0°
O2	C4	N2	H5	0.0°	90.0°
N2	C5	C6	H6	116.5°	90.0°
N2	C5	C6	C7	55.2°	90.0°
N2	C5	C6	H7	175.5°	90.0°
N2	C5	C6	H8	65.2°	90.0°
N2	C5	C1	N4	178.1°	90.0°
C5	C6	C7	H7	120.4°	90.0°
C5	C6	C7	H8	120.4°	90.0°
C5	C6	C7	C8	164.2°	90.0°
C6	C5	N2	H5	56.1°	90.0°
C5	C6	H7	H8	118.8°	90.0°
C5	C6	C7	H9	44.5°	90.0°
C5	C6	C7	H10	76.1°	90.0°
C6	C5	C1	N4	57.0°	90.0°
C6	C7	C8	H9	119.7°	90.0°
C6	C7	C8	H10	119.7°	90.0°
C6	C7	C8	O3	42.7°	90.0°
C6	C7	C8	N3	135.5°	90.0°
C7	C6	C5	H6	171.7°	90.0°
C7	C6	H7	H8	118.9°	90.0°
C6	C7	H9	H10	120.9°	90.0°
C7	C8	O3	N3	178.0°	90.0°
C8	C7	C6	H7	75.5°	90.0°
C8	C7	C6	H8	43.8°	90.0°
C8	C7	H9	H10	120.9°	90.0°
C7	C8	N3	H11	178.1°	90.0°
C7	C8	N3	H12	1.9°	90.0°
O3	C8	C7	H9	162.4°	90.0°
O3	C8	C7	H10	77.0°	90.0°
O3	C8	N3	H11	0.0°	90.0°
O3	C8	N3	H12	180.0°	90.0°
N3	C8	C7	H9	15.8°	90.0°
N3	C8	C7	H10	104.9°	90.0°
C8	N3	H11	H12	180.0°	90.0°
H1	C2	C3	H2	63.8°	90.0°
H1	C2	C3	H3	56.2°	90.0°
H2	C3	O1	H4	60.0°	90.0°
H3	C3	O1	H4	59.9°	90.0°
H5	N2	C5	H6	59.9°	90.0°
H6	C5	C6	H7	68.0°	90.0°
H6	C5	C6	H8	51.3°	90.0°
H6	C5	C1	N4	59.5°	90.0°
H7	C6	C7	H9	164.9°	90.0°
H7	C6	C7	H10	44.3°	90.0°
H8	C6	C7	H9	75.9°	90.0°
H8	C6	C7	H10	163.5°	90.0°
C9	N4	H13	C1	180.0°	90.0°
N4	C9	C10	C11	118.1°	90.0°
N4	C9	C10	H14	121.8°	90.0°
N4	C9	C11	H14	120.0°	90.0°
N4	C9	C10	O4	45.4°	90.0°
N4	C9	C11	O5	174.9°	90.0°
N4	C9	C11	H15	64.9°	90.0°
N4	C9	C11	H16	54.8°	90.0°
N4	C9	C10	N5	139.9°	90.0°
H13	N4	C9	C10	112.0°	90.0°
H13	N4	C9	C11	7.5°	90.0°
H13	N4	C9	H14	126.8°	90.0°
C10	C9	C11	H14	119.9°	90.0°
C9	C10	O4	N5	174.3°	90.0°
C10	C9	C11	O5	54.9°	90.0°
C10	C9	C11	H15	175.0°	90.0°
C10	C9	C11	H16	65.3°	90.0°
C9	C10	N5	C12	175.8°	90.0°
C9	C10	N5	C16	8.3°	90.0°
C10	C9	N4	C1	68.0°	90.0°
C11	C9	C10	O4	72.7°	90.0°
C9	C11	O5	H15	120.1°	90.0°
C9	C11	O5	H16	120.1°	90.0°
C9	C11	H15	H16	119.6°	90.0°
C9	C11	O5	H17	180.0°	90.0°
C11	C9	N4	C1	172.5°	90.0°
C11	C9	C10	N5	102.0°	90.0°
H14	C9	C10	O4	167.2°	90.0°
H14	C9	C11	O5	65.1°	90.0°
H14	C9	C11	H15	55.1°	90.0°
H14	C9	C11	H16	174.8°	90.0°
H14	C9	N4	C1	53.1°	90.0°
H14	C9	C10	N5	18.0°	90.0°
O4	C10	N5	C12	9.5°	90.0°
O4	C10	N5	C16	177.0°	90.0°
O5	C11	H15	H16	119.6°	90.0°
H15	C11	O5	H17	59.9°	90.0°
H16	C11	O5	H17	59.9°	90.0°
C12	N5	C16	C10	170.0°	90.0°
N5	C12	C13	C14	122.4°	90.0°
N5	C12	C13	H18	124.0°	90.0°
N5	C12	C14	H18	110.8°	90.0°
N5	C12	C13	O6	166.2°	90.0°
N5	C12	C14	C15	33.6°	90.0°
N5	C12	C14	H19	85.1°	90.0°
N5	C12	C14	H20	152.3°	90.0°
C12	N5	C16	C15	26.7°	90.0°
C12	N5	C16	H23	145.6°	90.0°
C12	N5	C16	H24	92.1°	90.0°
N5	C12	C13	N6	20.5°	90.0°
C16	N5	C12	C13	129.5°	90.0°
C16	N5	C12	C14	4.1°	90.0°
C16	N5	C12	H18	106.2°	90.0°
N5	C16	C15	C14	47.4°	90.0°
N5	C16	C15	H23	118.8°	90.0°
N5	C16	C15	H24	118.8°	90.0°
N5	C16	C15	H21	165.7°	90.0°
N5	C16	C15	H22	71.0°	90.0°
N5	C16	H23	H24	123.3°	90.0°
C13	C12	C14	H18	114.4°	90.0°
C12	C13	O6	N6	173.9°	90.0°
C13	C12	C14	C15	168.4°	90.0°
C13	C12	C14	H19	49.7°	90.0°
C13	C12	C14	H20	72.9°	90.0°
C12	C13	N6	C17	12.5°	90.0°
C12	C13	N6	H25	167.5°	90.0°
C13	C12	N5	C10	61.6°	90.0°
C14	C12	C13	O6	71.4°	90.0°
C12	C14	C15	H19	118.7°	90.0°
C12	C14	C15	H20	118.7°	90.0°
C12	C14	H19	H20	123.7°	90.0°
C12	C14	C15	C16	49.9°	90.0°
C12	C14	C15	H21	168.3°	90.0°
C12	C14	C15	H22	68.4°	90.0°
C14	C12	N5	C10	173.1°	90.0°
C14	C12	C13	N6	101.9°	90.0°
H18	C12	C13	O6	42.2°	90.0°
H18	C12	C14	C15	77.2°	90.0°
H18	C12	C14	H19	164.1°	90.0°
H18	C12	C14	H20	41.5°	90.0°
H18	C12	N5	C10	62.7°	90.0°
H18	C12	C13	N6	144.5°	90.0°
O6	C13	N6	C17	174.1°	90.0°
O6	C13	N6	H25	5.9°	90.0°
C15	C14	H19	H20	123.7°	90.0°
C14	C15	C16	H21	118.3°	90.0°
C14	C15	C16	H22	118.3°	90.0°
C14	C15	H21	H22	124.7°	90.0°
C14	C15	C16	H23	166.2°	90.0°
C14	C15	C16	H24	71.5°	90.0°
H19	C14	C15	C16	68.7°	90.0°
H19	C14	C15	H21	49.6°	90.0°
H19	C14	C15	H22	172.9°	90.0°
H20	C14	C15	C16	168.6°	90.0°
H20	C14	C15	H21	73.0°	90.0°
H20	C14	C15	H22	50.3°	90.0°
C16	C15	H21	H22	124.7°	90.0°
C15	C16	H23	H24	123.4°	90.0°
C15	C16	N5	C10	143.2°	90.0°
H21	C15	C16	H23	75.5°	90.0°
H21	C15	C16	H24	46.9°	90.0°
H22	C15	C16	H23	47.9°	90.0°
H22	C15	C16	H24	170.2°	90.0°
H23	C16	N5	C10	24.4°	90.0°
H24	C16	N5	C10	97.9°	90.0°
C17	N6	H25	C13	180.0°	90.0°
N6	C17	C18	H26	118.3°	90.0°
N6	C17	C18	H27	118.3°	90.0°
N6	C17	H26	H27	124.7°	90.0°
N6	C17	C18	O7	98.8°	90.0°
N6	C17	C18	N7	75.1°	90.0°
H25	N6	C17	C18	62.5°	90.0°
H25	N6	C17	H26	55.8°	90.0°
H25	N6	C17	H27	179.2°	90.0°
C18	C17	H26	H27	124.7°	90.0°
C17	C18	O7	N7	173.3°	90.0°
C17	C18	N7	C19	179.3°	90.0°
C17	C18	N7	H28	0.8°	90.0°
C18	C17	N6	C13	117.5°	90.0°
H26	C17	C18	O7	19.5°	90.0°
H26	C17	N6	C13	124.2°	90.0°
H26	C17	C18	N7	166.6°	90.0°
H27	C17	C18	O7	142.9°	90.0°
H27	C17	N6	C13	0.8°	90.0°
H27	C17	C18	N7	43.2°	90.0°
O7	C18	N7	C19	5.3°	90.0°
O7	C18	N7	H28	174.8°	90.0°
C19	N7	H28	C18	180.0°	90.0°
N7	C19	C20	C21	111.2°	90.0°
N7	C19	C20	H29	124.3°	90.0°
N7	C19	C21	H29	123.2°	90.0°
N7	C19	C21	C22	68.5°	90.0°
N7	C19	C21	H30	52.0°	90.0°
N7	C19	C21	H31	170.9°	90.0°
N7	C19	C20	S1	102.3°	90.0°
N7	C19	C20	N9	76.6°	90.0°
H28	N7	C19	C20	80.6°	90.0°
H28	N7	C19	C21	33.6°	90.0°
H28	N7	C19	H29	156.0°	90.0°
C20	C19	C21	H29	124.4°	90.0°
C20	C19	C21	C22	179.1°	90.0°
C20	C19	C21	H30	60.4°	90.0°
C20	C19	C21	H31	58.6°	90.0°
C19	C20	N9	C23	179.7°	90.0°
C19	C20	S1	C25	179.5°	90.0°
C19	C20	N9	H34	59.0°	90.0°
C20	C19	N7	C18	99.5°	90.0°
C19	C20	S1	N9	179.0°	90.0°
C19	C21	C22	H30	120.5°	90.0°
C19	C21	C22	H31	120.5°	90.0°
C19	C21	H30	H31	118.4°	90.0°
C19	C21	C22	O8	177.7°	90.0°
C19	C21	C22	N8	2.6°	90.0°
C21	C19	N7	C18	146.4°	90.0°
C21	C19	C20	S1	146.4°	90.0°
C21	C19	C20	N9	34.7°	90.0°
H29	C19	C21	C22	54.7°	90.0°
H29	C19	C21	H30	175.2°	90.0°
H29	C19	C21	H31	65.8°	90.0°
H29	C19	N7	C18	24.0°	90.0°
H29	C19	C20	S1	21.9°	90.0°
H29	C19	C20	N9	159.1°	90.0°
C22	C21	H30	H31	118.4°	90.0°
C21	C22	O8	N8	179.6°	90.0°
C21	C22	N8	H32	179.6°	90.0°
C21	C22	N8	H33	0.4°	90.0°
H30	C21	C22	O8	57.2°	90.0°
H30	C21	C22	N8	123.1°	90.0°
H31	C21	C22	O8	61.7°	90.0°
H31	C21	C22	N8	117.9°	90.0°
O8	C22	N8	H32	0.0°	90.0°
O8	C22	N8	H33	180.0°	90.0°
C22	N8	H32	H33	180.0°	90.0°
N9	C23	C24	C25	178.7°	90.0°
N9	C23	C24	O9	173.8°	90.0°
N9	C23	C25	S1	0.2°	90.0°
C23	N9	H34	C20	124.4°	90.0°
N9	C23	C25	H35	179.8°	90.0°
C23	N9	C20	S1	0.6°	90.0°
N9	C23	C24	N10	7.7°	90.0°
C23	C24	O9	N10	178.4°	90.0°
C24	C23	C25	S1	179.0°	90.0°
C24	C23	N9	H34	58.7°	90.0°
C24	C23	C25	H35	1.0°	90.0°
C23	C24	N10	C26	179.6°	90.0°
C23	C24	N10	H36	0.4°	90.0°
C24	C23	N9	C20	179.4°	90.0°
C25	C23	C24	O9	7.5°	90.0°
C23	C25	S1	H35	180.0°	90.0°
C25	C23	N9	H34	120.2°	90.0°
C23	C25	S1	C20	0.2°	90.0°
C25	C23	N9	C20	0.5°	90.0°
C25	C23	C24	N10	171.0°	90.0°
O9	C24	N10	C26	1.1°	90.0°
O9	C24	N10	H36	178.9°	90.0°
C25	S1	C20	N9	0.5°	90.0°
H34	N9	C20	S1	120.1°	90.0°
H35	C25	S1	C20	179.8°	90.0°
C26	N10	H36	C24	180.0°	90.0°
N10	C26	C27	C28	119.6°	90.0°
N10	C26	C27	H37	121.1°	90.0°
N10	C26	C28	H37	120.4°	90.0°
N10	C26	C27	O10	149.5°	90.0°
N10	C26	C28	H38	180.0°	90.0°
N10	C26	C28	H39	60.0°	90.0°
N10	C26	C28	H40	60.0°	90.0°
N10	C26	C27	N11	30.1°	90.0°
H36	N10	C26	C27	85.6°	90.0°
H36	N10	C26	C28	33.8°	90.0°
H36	N10	C26	H37	153.8°	90.0°
C27	C26	C28	H37	119.2°	90.0°
C26	C27	O10	N11	179.6°	90.0°
C27	C26	C28	H38	59.6°	90.0°
C27	C26	C28	H39	179.6°	90.0°
C27	C26	C28	H40	60.4°	90.0°
C26	C27	N11	C29	179.7°	90.0°
C26	C27	N11	H41	0.3°	90.0°
C27	C26	N10	C24	94.4°	90.0°
C28	C26	C27	O10	90.9°	90.0°
C26	C28	H38	H39	120.0°	90.0°
C26	C28	H38	H40	120.0°	90.0°
C26	C28	H39	H40	120.0°	90.0°
C28	C26	N10	C24	146.2°	90.0°
C28	C26	C27	N11	89.5°	90.0°
H37	C26	C27	O10	28.4°	90.0°
H37	C26	C28	H38	59.6°	90.0°
H37	C26	C28	H39	60.4°	90.0°
H37	C26	C28	H40	179.6°	90.0°
H37	C26	N10	C24	26.2°	90.0°
H37	C26	C27	N11	151.2°	90.0°
O10	C27	N11	C29	0.1°	90.0°
O10	C27	N11	H41	179.9°	90.0°
H38	C28	H39	H40	120.0°	90.0°
C29	N11	H41	C27	180.0°	90.0°
N11	C29	C30	C31	121.3°	90.0°
N11	C29	C30	H42	120.2°	90.0°
N11	C29	C31	H42	121.2°	90.0°
N11	C29	C31	O11	89.3°	90.0°
N11	C29	C31	H43	30.6°	90.0°
N11	C29	C31	H44	150.7°	90.0°
N11	C29	C30	N12	148.6°	90.0°
N11	C29	C30	S2	31.7°	90.0°
H41	N11	C29	C30	63.5°	90.0°
H41	N11	C29	C31	55.9°	90.0°
H41	N11	C29	H42	176.7°	90.0°
C30	C29	C31	H42	118.6°	90.0°
C30	C29	C31	O11	150.4°	90.0°
C30	C29	C31	H43	89.7°	90.0°
C30	C29	C31	H44	30.5°	90.0°
C29	C30	N12	C32	179.9°	90.0°
C29	C30	S2	C34	179.7°	90.0°
C29	C30	N12	H46	59.5°	90.0°
C30	C29	N11	C27	116.5°	90.0°
C29	C30	N12	S2	179.7°	90.0°
C29	C31	O11	H43	119.9°	90.0°
C29	C31	O11	H44	119.9°	90.0°
C29	C31	H43	H44	120.2°	90.0°
C29	C31	O11	H45	180.0°	90.0°
C31	C29	N11	C27	124.1°	90.0°
C31	C29	C30	N12	27.3°	90.0°
C31	C29	C30	S2	153.0°	90.0°
H42	C29	C31	O11	31.8°	90.0°
H42	C29	C31	H43	151.7°	90.0°
H42	C29	C31	H44	88.1°	90.0°
H42	C29	N11	C27	3.3°	90.0°
H42	C29	C30	N12	91.2°	90.0°
H42	C29	C30	S2	88.4°	90.0°
O11	C31	H43	H44	120.3°	90.0°
H43	C31	O11	H45	60.1°	90.0°
H44	C31	O11	H45	60.1°	90.0°
N12	C32	C33	C34	178.6°	90.0°
N12	C32	C33	O12	167.8°	90.0°
N12	C32	C34	S2	0.3°	90.0°
C32	N12	H46	C30	123.9°	90.0°
N12	C32	C34	H47	179.7°	90.0°
C32	N12	C30	S2	0.3°	90.0°
N12	C32	C33	N13	8.9°	90.0°
C32	C33	O12	N13	176.4°	90.0°
C33	C32	C34	S2	179.0°	90.0°
C33	C32	N12	H46	60.3°	90.0°
C33	C32	C34	H47	1.0°	90.0°
C32	C33	N13	C35	177.8°	90.0°
C32	C33	N13	H48	2.1°	90.0°
C33	C32	N12	C30	179.1°	90.0°
C34	C32	C33	O12	10.8°	90.0°
C32	C34	S2	H47	180.0°	90.0°
C34	C32	N12	H46	121.0°	90.0°
C34	C32	N12	C30	0.4°	90.0°
C32	C34	S2	C30	0.1°	90.0°
C34	C32	C33	N13	172.5°	90.0°
O12	C33	N13	C35	1.2°	90.0°
O12	C33	N13	H48	178.8°	90.0°
C34	S2	C30	N12	0.1°	90.0°
H46	N12	C30	S2	120.9°	90.0°
H47	C34	S2	C30	179.9°	90.0°
C35	N13	H48	C33	180.0°	90.0°
N13	C35	C36	C37	116.8°	90.0°
N13	C35	C36	H49	122.3°	90.0°
N13	C35	C37	H49	119.7°	90.0°
N13	C35	C36	O13	20.5°	90.0°
N13	C35	C37	O14	165.7°	90.0°
N13	C35	C37	H50	45.3°	90.0°
N13	C35	C37	H51	74.0°	90.0°
N13	C35	C36	N14	159.9°	90.0°
H48	N13	C35	C36	41.2°	90.0°
H48	N13	C35	C37	77.9°	90.0°
H48	N13	C35	H49	162.9°	90.0°
C36	C35	C37	H49	120.8°	90.0°
C35	C36	O13	N14	179.6°	90.0°
C36	C35	C37	O14	74.8°	90.0°
C36	C35	C37	H50	164.8°	90.0°
C36	C35	C37	H51	45.5°	90.0°
C35	C36	N14	C38	178.3°	90.0°
C35	C36	N14	H53	1.7°	90.0°
C36	C35	N13	C33	138.8°	90.0°
C37	C35	C36	O13	96.3°	90.0°
C35	C37	O14	H50	120.4°	90.0°
C35	C37	O14	H51	120.4°	90.0°
C35	C37	H50	H51	118.9°	90.0°
C35	C37	O14	H52	180.0°	90.0°
C37	C35	N13	C33	102.1°	90.0°
C37	C35	C36	N14	83.3°	90.0°
H49	C35	C36	O13	142.8°	90.0°
H49	C35	C37	O14	45.9°	90.0°
H49	C35	C37	H50	74.4°	90.0°
H49	C35	C37	H51	166.3°	90.0°
H49	C35	N13	C33	17.1°	90.0°
H49	C35	C36	N14	37.6°	90.0°
O13	C36	N14	C38	1.3°	90.0°
O13	C36	N14	H53	178.7°	90.0°
O14	C37	H50	H51	118.9°	90.0°
H50	C37	O14	H52	59.7°	90.0°
H51	C37	O14	H52	59.6°	90.0°
C38	N14	H53	C36	180.0°	90.0°
N14	C38	C39	C40	124.6°	90.0°
N14	C38	C39	H54	120.2°	90.0°
N14	C38	C40	H54	118.9°	90.0°
N14	C38	C40	C41	67.1°	90.0°
N14	C38	C40	H55	52.8°	90.0°
N14	C38	C40	H56	172.9°	90.0°
N14	C38	C39	O17	116.7°	90.0°
N14	C38	C39	N16	66.0°	90.0°
H53	N14	C38	C39	127.9°	90.0°
H53	N14	C38	C40	110.4°	90.0°
H53	N14	C38	H54	8.1°	90.0°
C39	C38	C40	H54	115.1°	90.0°
C39	C38	C40	C41	166.9°	90.0°
C39	C38	C40	H55	73.2°	90.0°
C39	C38	C40	H56	46.9°	90.0°
C38	C39	N16	C42	178.8°	90.0°
C38	C39	N16	H59	59.5°	90.0°
C38	C39	O17	C44	178.3°	90.0°
C39	C38	N14	C36	52.2°	90.0°
C38	C39	O17	N16	177.6°	90.0°
C38	C40	C41	H55	120.0°	90.0°
C38	C40	C41	H56	119.9°	90.0°
C38	C40	H55	H56	120.1°	90.0°
C38	C40	C41	O15	72.1°	90.0°
C38	C40	C41	N15	107.0°	90.0°
C40	C38	N14	C36	69.6°	90.0°
C40	C38	C39	O17	7.8°	90.0°
C40	C38	C39	N16	169.4°	90.0°
H54	C38	C40	C41	51.7°	90.0°
H54	C38	C40	H55	171.7°	90.0°
H54	C38	C40	H56	68.2°	90.0°
H54	C38	N14	C36	171.9°	90.0°
H54	C38	C39	O17	123.1°	90.0°
H54	C38	C39	N16	54.2°	90.0°
C41	C40	H55	H56	120.1°	90.0°
C40	C41	O15	N15	179.0°	90.0°
C40	C41	N15	H57	179.1°	90.0°
C40	C41	N15	H58	0.9°	90.0°
H55	C40	C41	O15	167.9°	90.0°
H55	C40	C41	N15	12.9°	90.0°
H56	C40	C41	O15	47.8°	90.0°
H56	C40	C41	N15	133.0°	90.0°
O15	C41	N15	H57	0.0°	90.0°
O15	C41	N15	H58	180.0°	90.0°
C41	N15	H57	H58	180.0°	90.0°
C42	N16	H59	C39	115.9°	90.0°
N16	C42	C43	C44	178.4°	90.0°
N16	C42	C43	H60	90.8°	90.0°
N16	C42	C44	H60	90.6°	90.0°
N16	C42	C43	O16	168.3°	90.0°
N16	C42	C44	O17	1.1°	90.0°
N16	C42	C44	H61	120.8°	90.0°
N16	C42	C44	H62	118.5°	90.0°
C42	N16	C39	O17	1.3°	90.0°
N16	C42	C43	N17	9.7°	90.0°
H59	N16	C42	C43	60.8°	90.0°
H59	N16	C42	C44	117.8°	90.0°
H59	N16	C42	H60	151.6°	90.0°
H59	N16	C39	O17	118.0°	90.0°
C43	C42	C44	H60	90.8°	90.0°
C42	C43	O16	N17	177.9°	90.0°
C43	C42	C44	O17	179.7°	90.0°
C43	C42	C44	H61	60.7°	90.0°
C43	C42	C44	H62	60.1°	90.0°
C42	C43	N17	C45	177.6°	90.0°
C42	C43	N17	H63	2.5°	90.0°
C43	C42	N16	C39	179.9°	90.0°
C44	C42	C43	O16	10.1°	90.0°
C42	C44	O17	H61	119.6°	90.0°
C42	C44	O17	H62	119.6°	90.0°
C42	C44	H61	H62	121.1°	90.0°
C42	C44	O17	C39	0.3°	90.0°
C44	C42	N16	C39	1.5°	90.0°
C44	C42	C43	N17	171.9°	90.0°
H60	C42	C43	O16	100.9°	90.0°
H60	C42	C44	O17	89.5°	90.0°
H60	C42	C44	H61	30.1°	90.0°
H60	C42	C44	H62	150.9°	90.0°
H60	C42	N16	C39	89.1°	90.0°
H60	C42	C43	N17	81.1°	90.0°
O16	C43	N17	C45	0.4°	90.0°
O16	C43	N17	H63	179.6°	90.0°
O17	C44	H61	H62	121.1°	90.0°
C44	O17	C39	N16	0.6°	90.0°
H61	C44	O17	C39	119.9°	90.0°
H62	C44	O17	C39	119.3°	90.0°
C45	N17	H63	C43	180.0°	90.0°
N17	C45	C46	C47	122.8°	90.0°
N17	C45	C46	H64	117.8°	90.0°
N17	C45	C47	H64	120.6°	90.0°
N17	C45	C46	O18	1.3°	90.0°
N17	C45	C47	H65	180.0°	90.0°
N17	C45	C47	H66	60.0°	90.0°
N17	C45	C47	H67	60.0°	90.0°
N17	C45	C46	N18	179.6°	90.0°
H63	N17	C45	C46	31.4°	90.0°
H63	N17	C45	C47	91.2°	90.0°
H63	N17	C45	H64	148.7°	90.0°
C46	C45	C47	H64	119.4°	90.0°
C45	C46	O18	N18	178.2°	90.0°
C46	C45	C47	H65	59.9°	90.0°
C46	C45	C47	H66	180.0°	90.0°
C46	C45	C47	H67	60.1°	90.0°
C45	C46	N18	C48	174.8°	90.0°
C45	C46	N18	H68	5.2°	90.0°
C46	C45	N17	C43	148.6°	90.0°
C47	C45	C46	O18	124.0°	90.0°
C45	C47	H65	H66	120.0°	90.0°
C45	C47	H65	H67	120.0°	90.0°
C45	C47	H66	H67	120.0°	90.0°
C47	C45	N17	C43	88.8°	90.0°
C47	C45	C46	N18	57.6°	90.0°
H64	C45	C46	O18	116.5°	90.0°
H64	C45	C47	H65	59.4°	90.0°
H64	C45	C47	H66	60.6°	90.0°
H64	C45	C47	H67	179.4°	90.0°
H64	C45	N17	C43	31.3°	90.0°
H64	C45	C46	N18	61.8°	90.0°
O18	C46	N18	C48	3.4°	90.0°
O18	C46	N18	H68	176.6°	90.0°
H65	C47	H66	H67	120.0°	90.0°
C48	N18	H68	C46	180.0°	90.0°
N18	C48	C49	C50	124.2°	90.0°
N18	C48	C49	H69	120.6°	90.0°
N18	C48	C50	H69	116.2°	90.0°
N18	C48	C49	O19	15.8°	90.0°
N18	C48	C50	O20	16.0°	90.0°
N18	C48	C50	H70	135.9°	90.0°
N18	C48	C50	H71	103.9°	90.0°
N18	C48	C49	N19	166.0°	90.0°
H68	N18	C48	C49	99.4°	90.0°
H68	N18	C48	C50	24.5°	90.0°
H68	N18	C48	H69	140.3°	90.0°
C49	C48	C50	H69	115.2°	90.0°
C48	C49	O19	N19	177.9°	90.0°
C49	C48	C50	O20	112.6°	90.0°
C49	C48	C50	H70	7.3°	90.0°
C49	C48	C50	H71	127.5°	90.0°
C48	C49	N19	C51	177.6°	90.0°
C48	C49	N19	H73	2.4°	90.0°
C49	C48	N18	C46	80.5°	90.0°
C50	C48	C49	O19	140.0°	90.0°
C48	C50	O20	H70	119.9°	90.0°
C48	C50	O20	H71	119.9°	90.0°
C48	C50	H70	H71	120.2°	90.0°
C48	C50	O20	H72	180.0°	90.0°
C50	C48	N18	C46	155.5°	90.0°
C50	C48	C49	N19	41.9°	90.0°
H69	C48	C49	O19	104.8°	90.0°
H69	C48	C50	O20	132.2°	90.0°
H69	C48	C50	H70	107.9°	90.0°
H69	C48	C50	H71	12.2°	90.0°
H69	C48	N18	C46	39.7°	90.0°
H69	C48	C49	N19	73.4°	90.0°
O19	C49	N19	C51	0.6°	90.0°
O19	C49	N19	H73	179.4°	90.0°
O20	C50	H70	H71	120.2°	90.0°
H70	C50	O20	H72	60.1°	90.0°
H71	C50	O20	H72	60.0°	90.0°
C51	N19	H73	C49	180.0°	90.0°
N19	C51	C52	C53	122.3°	90.0°
N19	C51	C52	H74	120.3°	90.0°
N19	C51	C53	H74	119.7°	90.0°
N19	C51	C52	O21	36.2°	90.0°
N19	C51	C53	H75	180.0°	90.0°
N19	C51	C53	H76	60.0°	90.0°
N19	C51	C53	H77	60.0°	90.0°
N19	C51	C52	N20	144.6°	90.0°
H73	N19	C51	C52	109.5°	90.0°
H73	N19	C51	C53	11.3°	90.0°
H73	N19	C51	H74	130.6°	90.0°
C52	C51	C53	H74	117.5°	90.0°
C51	C52	O21	N20	179.0°	90.0°
C52	C51	C53	H75	57.2°	90.0°
C52	C51	C53	H76	177.2°	90.0°
C52	C51	C53	H77	62.8°	90.0°
C51	C52	N20	C54	179.6°	90.0°
C51	C52	N20	H78	0.4°	90.0°
C52	C51	N19	C49	70.4°	90.0°
C53	C51	C52	O21	86.1°	90.0°
C51	C53	H75	H76	120.0°	90.0°
C51	C53	H75	H77	120.0°	90.0°
C51	C53	H76	H77	120.0°	90.0°
C53	C51	N19	C49	168.7°	90.0°
C53	C51	C52	N20	93.1°	90.0°
H74	C51	C52	O21	156.5°	90.0°
H74	C51	C53	H75	60.4°	90.0°
H74	C51	C53	H76	59.7°	90.0°
H74	C51	C53	H77	179.6°	90.0°
H74	C51	N19	C49	49.4°	90.0°
H74	C51	C52	N20	24.4°	90.0°
O21	C52	N20	C54	1.3°	90.0°
O21	C52	N20	H78	178.8°	90.0°
H75	C53	H76	H77	120.0°	90.0°
C54	N20	H78	C52	180.0°	90.0°
N20	C54	C55	C56	117.8°	90.0°
N20	C54	C55	H79	119.8°	90.0°
N20	C54	C56	H79	123.2°	90.0°
N20	C54	C56	C57	123.2°	90.0°
N20	C54	C56	H80	3.2°	90.0°
N20	C54	C56	H81	116.8°	90.0°
N20	C54	C55	N22	3.4°	90.0°
N20	C54	C55	S3	176.4°	90.0°
H78	N20	C54	C55	4.5°	90.0°
H78	N20	C54	C56	113.7°	90.0°
H78	N20	C54	H79	123.7°	90.0°
C55	C54	C56	H79	122.3°	90.0°
C55	C54	C56	C57	122.3°	90.0°
C55	C54	C56	H80	117.7°	90.0°
C55	C54	C56	H81	2.3°	90.0°
C54	C55	N22	C58	179.4°	90.0°
C54	C55	S3	C60	179.9°	90.0°
C54	C55	N22	H84	58.7°	90.0°
C55	C54	N20	C52	175.5°	90.0°
C54	C55	N22	S3	179.9°	90.0°
C54	C56	C57	H80	120.0°	90.0°
C54	C56	C57	H81	120.0°	90.0°
C54	C56	H80	H81	119.9°	90.0°
C54	C56	C57	O22	32.6°	90.0°
C54	C56	C57	N21	147.3°	90.0°
C56	C54	N20	C52	66.2°	90.0°
C56	C54	C55	N22	114.4°	90.0°
C56	C54	C55	S3	65.8°	90.0°
H79	C54	C56	C57	0.0°	90.0°
H79	C54	C56	H80	120.0°	90.0°
H79	C54	C56	H81	120.1°	90.0°
H79	C54	N20	C52	56.3°	90.0°
H79	C54	C55	N22	123.3°	90.0°
H79	C54	C55	S3	56.6°	90.0°
C57	C56	H80	H81	119.9°	90.0°
C56	C57	O22	N21	180.0°	90.0°
C56	C57	N21	H82	180.0°	90.0°
C56	C57	N21	H83	0.0°	90.0°
H80	C56	C57	O22	152.7°	90.0°
H80	C56	C57	N21	27.3°	90.0°
H81	C56	C57	O22	87.4°	90.0°
H81	C56	C57	N21	92.6°	90.0°
O22	C57	N21	H82	0.0°	90.0°
O22	C57	N21	H83	180.0°	90.0°
C57	N21	H82	H83	180.0°	90.0°
N22	C58	C59	C60	178.6°	90.0°
N22	C58	C59	O23	92.1°	90.0°
N22	C58	C60	S3	0.7°	90.0°
C58	N22	H84	C55	124.3°	90.0°
N22	C58	C60	H85	179.2°	90.0°
C58	N22	C55	S3	0.4°	90.0°
N22	C58	C59	N23	85.9°	90.0°
C58	C59	O23	N23	177.9°	90.0°
C59	C58	C60	S3	179.4°	90.0°
C59	C58	N22	H84	59.8°	90.0°
C59	C58	C60	H85	0.6°	90.0°
C58	C59	N23	C62	2.0°	90.0°
C58	C59	N23	H93	178.0°	90.0°
C59	C58	N22	C55	179.5°	90.0°
C60	C58	C59	O23	86.5°	90.0°
C58	C60	S3	H85	180.0°	90.0°
C60	C58	N22	H84	121.5°	90.0°
C60	C58	N22	C55	0.8°	90.0°
C58	C60	S3	C55	0.4°	90.0°
C60	C58	C59	N23	95.5°	90.0°
O23	C59	N23	C62	179.9°	90.0°
O23	C59	N23	H93	0.1°	90.0°
C60	S3	C55	N22	0.0°	90.0°
H84	N22	C55	S3	121.1°	90.0°
H85	C60	S3	C55	179.6°	90.0°
O24	C61	C62	H86	180.0°	90.0°
O24	C61	C62	C63	95.6°	90.0°
O24	C61	C62	N23	143.4°	90.0°
O24	C61	C62	H87	23.0°	90.0°
C61	C62	C63	N23	121.8°	90.0°
C61	C62	C63	H87	118.6°	90.0°
C61	C62	N23	H87	119.9°	90.0°
C61	C62	C63	O25	136.9°	90.0°
C61	C62	C63	C64	101.1°	90.0°
C61	C62	C63	H88	17.0°	90.0°
C61	C62	N23	H93	104.5°	90.0°
C61	C62	N23	C59	75.5°	90.0°
C63	C62	N23	H87	119.1°	90.0°
C62	C63	O25	C64	122.0°	90.0°
C62	C63	O25	H88	119.0°	90.0°
C62	C63	C64	H88	118.1°	90.0°
C63	C62	C61	H86	84.4°	90.0°
C62	C63	C64	H89	180.0°	90.0°
C62	C63	C64	H90	60.0°	90.0°
C62	C63	C64	H91	60.0°	90.0°
C62	C63	O25	H92	180.0°	90.0°
C63	C62	N23	H93	16.4°	90.0°
C63	C62	N23	C59	163.6°	90.0°
N23	C62	C63	O25	101.4°	90.0°
N23	C62	C63	C64	20.7°	90.0°
N23	C62	C61	H86	36.6°	90.0°
N23	C62	C63	H88	138.8°	90.0°
C62	N23	H93	C59	180.0°	90.0°
O25	C63	C64	H88	119.7°	90.0°
O25	C63	C62	H87	18.3°	90.0°
O25	C63	C64	H89	57.9°	90.0°
O25	C63	C64	H90	62.2°	90.0°
O25	C63	C64	H91	177.8°	90.0°
C64	C63	C62	H87	140.3°	90.0°
C63	C64	H89	H90	120.0°	90.0°
C63	C64	H89	H91	120.0°	90.0°
C63	C64	H90	H91	120.0°	90.0°
C64	C63	O25	H92	58.0°	90.0°
H86	C61	C62	H87	157.0°	90.0°
H87	C62	C63	H88	101.6°	90.0°
H87	C62	N23	H93	135.6°	90.0°
H87	C62	N23	C59	44.4°	90.0°
H88	C63	C64	H89	61.9°	90.0°
H88	C63	C64	H90	178.1°	90.0°
H88	C63	C64	H91	58.1°	90.0°
H88	C63	O25	H92	61.0°	90.0°
H89	C64	H90	H91	120.0°	90.0°

Release date:	2017-08-30
Last modified:	2017-12-15
Processing site:	PDBE