PRD_000223

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	0.00Å	1.21Å
C1	C2	sing	0.00Å	1.50Å
C2	N1	doub	0.00Å	1.34Å	Aromatic
C2	C3	sing	0.00Å	1.42Å	Aromatic
N1	C4	sing	0.00Å	1.37Å	Aromatic
C3	C5	doub	0.00Å	1.35Å	Aromatic
C3	H1	sing	0.00Å	1.08Å
C4	C6	sing	0.00Å	1.49Å
C4	C7	doub	0.00Å	1.41Å	Aromatic
C5	C7	sing	0.00Å	1.43Å	Aromatic
C5	C9	sing	0.00Å	1.56Å
C6	O2	sing	0.00Å	1.42Å
C6	C8	sing	0.00Å	1.58Å
C6	H2	sing	0.00Å	1.10Å
C7	C10	sing	0.00Å	1.47Å
O2	H3	sing	0.00Å	0.95Å
C8	C12	sing	0.00Å	1.52Å
C8	H4	sing	0.00Å	1.10Å
C9	O3	sing	0.00Å	1.34Å
C9	C11	sing	0.00Å	1.52Å
C9	H5	sing	0.00Å	1.10Å
O3	H6	sing	0.00Å	0.95Å
C10	C12	doub	0.00Å	1.29Å
C10	H7	sing	0.00Å	1.08Å
C11	H8	sing	0.00Å	1.10Å
C11	H9	sing	0.00Å	1.10Å
C11	H10	sing	0.00Å	1.10Å
C12	H11	sing	0.00Å	1.08Å
N2	C13	sing	0.00Å	1.48Å
N2	H12	sing	0.00Å	1.00Å
C13	C14	sing	0.00Å	1.51Å
C13	C15	sing	0.00Å	1.54Å
C13	H13	sing	0.00Å	1.10Å
C14	O4	doub	0.00Å	1.23Å
C15	C16	sing	0.00Å	1.51Å
C15	C17	sing	0.00Å	1.53Å
C15	H14	sing	0.00Å	1.10Å
C16	C18	sing	0.00Å	1.61Å
C16	H15	sing	0.00Å	1.10Å
C16	H16	sing	0.00Å	1.10Å
C17	H17	sing	0.00Å	1.10Å
C17	H18	sing	0.00Å	1.10Å
C17	H19	sing	0.00Å	1.10Å
C18	H20	sing	0.00Å	1.10Å
C18	H21	sing	0.00Å	1.10Å
C18	H22	sing	0.00Å	1.10Å
N3	C19	sing	0.00Å	1.43Å
N3	H23	sing	0.00Å	1.00Å
C19	C20	sing	0.00Å	1.59Å
C19	C21	sing	0.00Å	1.55Å
C19	H24	sing	0.00Å	1.10Å
C20	O5	doub	0.00Å	1.18Å
C21	H25	sing	0.00Å	1.10Å
C21	H26	sing	0.00Å	1.10Å
C21	H27	sing	0.00Å	1.10Å
N4	C22	sing	0.00Å	1.42Å
N4	H28	sing	0.00Å	1.00Å
C22	C23	doub	0.00Å	1.32Å
C22	C24	sing	0.00Å	1.48Å
C23	H29	sing	0.00Å	1.08Å
C23	H30	sing	0.00Å	1.08Å
C24	O6	doub	0.00Å	1.26Å
N5	C25	sing	0.00Å	1.46Å
N5	H31	sing	0.00Å	1.00Å
C25	C26	sing	0.00Å	1.55Å
C25	C27	sing	0.00Å	1.49Å
C25	H32	sing	0.00Å	1.10Å
C26	O7	doub	0.00Å	1.20Å
C27	H33	sing	0.00Å	1.10Å
C27	H34	sing	0.00Å	1.10Å
C27	H35	sing	0.00Å	1.10Å
N6	C28	sing	0.00Å	1.50Å
N6	H36	sing	0.00Å	1.00Å
C28	C29	sing	0.00Å	1.45Å
C28	C30	sing	0.00Å	1.54Å
C30	H37	sing	0.00Å	1.10Å
C30	H38	sing	0.00Å	1.10Å
N7	C31	sing	0.00Å	1.36Å
C31	C32	sing	0.00Å	1.43Å
C31	C33	doub	0.00Å	1.43Å
C32	O8	doub	0.00Å	1.28Å
C33	S1	sing	0.00Å	1.65Å
C33	H39	sing	0.00Å	1.08Å
N8	C34	sing	0.00Å	1.43Å
N8	H40	sing	0.00Å	1.00Å
C34	C35	sing	0.00Å	1.51Å
C34	C36	sing	0.00Å	1.53Å
C34	H41	sing	0.00Å	1.10Å
C35	O9	doub	0.00Å	1.22Å
C36	O10	sing	0.00Å	1.46Å
C36	C37	sing	0.00Å	1.58Å
C36	H42	sing	0.00Å	1.10Å
O10	H43	sing	0.00Å	0.95Å
C37	H44	sing	0.00Å	1.10Å
C37	H45	sing	0.00Å	1.10Å
C37	H46	sing	0.00Å	1.10Å
N9	C38	sing	0.00Å	1.47Å
N9	H47	sing	0.00Å	1.00Å
C38	C39	doub	0.00Å	1.33Å
C38	C41	sing	0.00Å	1.43Å
C39	C40	sing	0.00Å	1.54Å
C39	H48	sing	0.00Å	1.08Å
C40	H49	sing	0.00Å	1.10Å
C40	H50	sing	0.00Å	1.10Å
C40	H51	sing	0.00Å	1.10Å
N10	C42	sing	0.00Å	1.47Å
C42	C43	sing	0.00Å	1.51Å
C42	C44	sing	0.00Å	1.53Å
C42	H52	sing	0.00Å	1.10Å
C43	O11	doub	0.00Å	1.20Å
C44	S2	sing	0.00Å	1.81Å
C44	H53	sing	0.00Å	1.10Å
C44	H54	sing	0.00Å	1.10Å
N11	C45	sing	0.00Å	1.47Å
C45	C46	sing	0.00Å	1.52Å
C45	C47	sing	0.00Å	1.55Å
C47	O12	sing	0.00Å	1.42Å
C47	C48	sing	0.00Å	1.50Å
C47	C49	sing	0.00Å	1.56Å
C49	O13	sing	0.00Å	1.45Å
C49	C50	sing	0.00Å	1.53Å
N11	H55	sing	0.00Å	1.00Å
C45	H56	sing	0.00Å	1.10Å
O12	H57	sing	0.00Å	0.95Å
C48	H58	sing	0.00Å	1.10Å
C48	H59	sing	0.00Å	1.10Å
C48	H60	sing	0.00Å	1.10Å
C49	H61	sing	0.00Å	1.10Å
O13	H62	sing	0.00Å	0.95Å
C50	H63	sing	0.00Å	1.10Å
C50	H64	sing	0.00Å	1.10Å
C50	H65	sing	0.00Å	1.10Å
N12	C51	sing	0.00Å	1.33Å
C51	C52	sing	0.00Å	1.48Å
C51	C53	doub	0.00Å	1.42Å
C52	O14	doub	0.00Å	1.25Å
C53	S3	sing	0.00Å	1.68Å
C53	H66	sing	0.00Å	1.08Å
N13	C54	sing	0.00Å	1.44Å
N13	H67	sing	0.00Å	1.00Å
C54	C55	sing	0.00Å	1.53Å
C54	C56	sing	0.00Å	1.52Å
C54	H68	sing	0.00Å	1.10Å
C56	O15	sing	0.00Å	1.48Å
C56	C57	sing	0.00Å	1.55Å
C56	H69	sing	0.00Å	1.10Å
C57	H70	sing	0.00Å	1.10Å
C57	H71	sing	0.00Å	1.10Å
C57	H72	sing	0.00Å	1.10Å
N14	C58	sing	0.00Å	1.39Å
C58	C59	sing	0.00Å	1.50Å
C58	C60	doub	0.00Å	1.35Å
C60	S4	sing	0.00Å	1.71Å
C60	H73	sing	0.00Å	1.08Å
N15	C61	doub	0.00Å	1.28Å
C61	C62	sing	0.00Å	1.52Å
C61	C63	sing	0.00Å	1.47Å
C63	H74	sing	0.00Å	1.10Å
C63	H75	sing	0.00Å	1.10Å
N16	C64	sing	0.00Å	1.33Å
C64	C65	sing	0.00Å	1.44Å
C64	C66	doub	0.00Å	1.51Å
C65	O16	doub	0.00Å	1.07Å
C66	S5	sing	0.00Å	1.69Å
C66	H76	sing	0.00Å	1.08Å
N17	C67	sing	0.00Å	1.55Å
N17	H77	sing	0.00Å	1.00Å
C67	C68	doub	0.00Å	1.32Å
C67	C69	sing	0.00Å	1.40Å
C68	H78	sing	0.00Å	1.08Å
C68	H79	sing	0.00Å	1.08Å
C69	O17	doub	0.00Å	1.20Å
N18	C70	sing	0.00Å	1.42Å
N18	H80	sing	0.00Å	1.00Å
C70	C71	doub	0.00Å	1.32Å
C70	C72	sing	0.00Å	1.47Å
C71	H81	sing	0.00Å	1.08Å
C71	H82	sing	0.00Å	1.08Å
C72	O18	doub	0.00Å	1.20Å
N19	H83	sing	0.00Å	1.00Å
N19	H84	sing	0.00Å	1.00Å
C1	O15	sing	0.00Å	1.33Å
C8	N2	sing	0.00Å	1.50Å
C20	N4	sing	0.00Å	1.38Å
C24	N5	sing	0.00Å	1.35Å
C29	S1	sing	0.00Å	1.75Å
C28	C59	sing	0.00Å	1.58Å
C30	C63	sing	0.00Å	1.52Å
C29	N7	doub	0.00Å	1.31Å
C32	N8	sing	0.00Å	1.32Å
C35	N9	sing	0.00Å	1.35Å
C41	S2	sing	0.00Å	1.75Å
C41	N10	doub	0.00Å	1.29Å
C43	N11	sing	0.00Å	1.33Å
C46	S3	sing	0.00Å	1.75Å
C46	N12	doub	0.00Å	1.28Å
C52	N13	sing	0.00Å	1.36Å
C55	S4	sing	0.00Å	1.71Å
C55	N14	doub	0.00Å	1.29Å
C59	N15	sing	0.00Å	1.47Å
C62	S5	sing	0.00Å	1.65Å
C62	N16	doub	0.00Å	1.30Å
C65	N17	sing	0.00Å	1.38Å
C69	N18	sing	0.00Å	1.23Å
C72	N19	sing	0.00Å	1.35Å
C14	N3	sing	0.00Å	1.37Å
C26	N6	sing	0.00Å	1.38Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	123.3°	90.0°
O1	C1	O15	125.4°	90.0°
C1	C2	N1	118.9°	90.0°
C1	C2	C3	116.6°	90.0°
C2	C1	O15	111.3°	90.0°
N1	C2	C3	124.5°	90.0°
C2	N1	C4	116.5°	90.0°
C2	C3	C5	118.3°	90.0°
C2	C3	H1	120.8°	90.0°
N1	C4	C6	114.4°	90.0°
N1	C4	C7	123.2°	90.0°
C5	C3	H1	120.8°	90.0°
C3	C5	C7	120.2°	90.0°
C3	C5	C9	119.3°	90.0°
C6	C4	C7	122.0°	90.0°
C4	C6	O2	109.9°	90.0°
C4	C6	C8	112.2°	90.0°
C4	C6	H2	109.6°	90.0°
C4	C7	C5	117.3°	90.0°
C4	C7	C10	116.4°	90.0°
C7	C5	C9	120.6°	90.0°
C5	C7	C10	126.4°	90.0°
C5	C9	O3	112.0°	90.0°
C5	C9	C11	109.8°	90.0°
C5	C9	H5	106.3°	90.0°
O2	C6	C8	106.1°	90.0°
O2	C6	H2	110.7°	90.0°
C6	O2	H3	109.5°	90.0°
C8	C6	H2	108.4°	90.0°
C6	C8	C12	109.7°	90.0°
C6	C8	H4	109.4°	90.0°
C6	C8	N2	110.7°	90.0°
C7	C10	C12	123.7°	90.0°
C7	C10	H7	118.1°	90.0°
C12	C8	H4	110.2°	90.0°
C8	C12	C10	123.0°	90.0°
C8	C12	H11	118.5°	90.0°
C12	C8	N2	106.3°	90.0°
H4	C8	N2	110.5°	90.0°
O3	C9	C11	112.5°	90.0°
O3	C9	H5	109.2°	90.0°
C9	O3	H6	109.5°	90.0°
C11	C9	H5	106.7°	90.0°
C9	C11	H8	109.5°	90.0°
C9	C11	H9	109.4°	90.0°
C9	C11	H10	109.5°	90.0°
C12	C10	H7	118.1°	90.0°
C10	C12	H11	118.5°	90.0°
H8	C11	H9	109.5°	90.0°
H8	C11	H10	109.5°	90.0°
H9	C11	H10	109.4°	90.0°
C13	N2	H12	108.7°	90.0°
N2	C13	C14	111.3°	90.0°
N2	C13	C15	114.6°	90.0°
N2	C13	H13	107.2°	90.0°
C13	N2	C8	112.4°	90.0°
H12	N2	C8	108.7°	90.0°
C14	C13	C15	110.0°	90.0°
C14	C13	H13	106.9°	90.0°
C13	C14	O4	122.3°	90.0°
C13	C14	N3	115.6°	90.0°
C15	C13	H13	106.4°	90.0°
C13	C15	C16	109.7°	90.0°
C13	C15	C17	110.5°	90.0°
C13	C15	H14	107.6°	90.0°
O4	C14	N3	122.1°	90.0°
C16	C15	C17	113.2°	90.0°
C16	C15	H14	108.0°	90.0°
C15	C16	C18	113.4°	90.0°
C15	C16	H15	108.5°	90.0°
C15	C16	H16	108.5°	90.0°
C17	C15	H14	107.7°	90.0°
C15	C17	H17	109.5°	90.0°
C15	C17	H18	109.4°	90.0°
C15	C17	H19	109.4°	90.0°
C18	C16	H15	108.5°	90.0°
C18	C16	H16	108.5°	90.0°
C16	C18	H20	109.5°	90.0°
C16	C18	H21	109.5°	90.0°
C16	C18	H22	109.5°	90.0°
H15	C16	H16	109.5°	90.0°
H17	C17	H18	109.5°	90.0°
H17	C17	H19	109.4°	90.0°
H18	C17	H19	109.5°	90.0°
H20	C18	H21	109.4°	90.0°
H20	C18	H22	109.5°	90.0°
H21	C18	H22	109.5°	90.0°
C19	N3	H23	119.0°	90.0°
N3	C19	C20	104.3°	90.0°
N3	C19	C21	112.3°	90.0°
N3	C19	H24	113.1°	90.0°
C19	N3	C14	121.9°	90.0°
H23	N3	C14	119.1°	90.0°
C20	C19	C21	104.7°	90.0°
C20	C19	H24	110.7°	90.0°
C19	C20	O5	122.7°	90.0°
C19	C20	N4	111.0°	90.0°
C21	C19	H24	111.2°	90.0°
C19	C21	H25	109.5°	90.0°
C19	C21	H26	109.5°	90.0°
C19	C21	H27	109.5°	90.0°
O5	C20	N4	126.3°	90.0°
H25	C21	H26	109.5°	90.0°
H25	C21	H27	109.5°	90.0°
H26	C21	H27	109.5°	90.0°
C22	N4	H28	117.3°	90.0°
N4	C22	C23	125.6°	90.0°
N4	C22	C24	106.9°	90.0°
C22	N4	C20	125.4°	90.0°
H28	N4	C20	117.3°	90.0°
C23	C22	C24	127.5°	90.0°
C22	C23	H29	120.0°	90.0°
C22	C23	H30	120.0°	90.0°
C22	C24	O6	120.8°	90.0°
C22	C24	N5	117.4°	90.0°
H29	C23	H30	120.0°	90.0°
O6	C24	N5	121.7°	90.0°
C25	N5	H31	119.2°	90.0°
N5	C25	C26	105.7°	90.0°
N5	C25	C27	111.6°	90.0°
N5	C25	H32	111.0°	90.0°
C25	N5	C24	121.6°	90.0°
H31	N5	C24	119.2°	90.0°
C26	C25	C27	107.8°	90.0°
C26	C25	H32	109.9°	90.0°
C25	C26	O7	120.9°	90.0°
C25	C26	N6	113.9°	90.0°
C27	C25	H32	110.7°	90.0°
C25	C27	H33	109.5°	90.0°
C25	C27	H34	109.5°	90.0°
C25	C27	H35	109.5°	90.0°
O7	C26	N6	125.1°	90.0°
H33	C27	H34	109.4°	90.0°
H33	C27	H35	109.5°	90.0°
H34	C27	H35	109.5°	90.0°
C28	N6	H36	119.7°	90.0°
N6	C28	C29	111.5°	90.0°
N6	C28	C30	110.5°	90.0°
N6	C28	C59	104.7°	90.0°
C28	N6	C26	120.5°	90.0°
H36	N6	C26	119.7°	90.0°
C29	C28	C30	112.2°	90.0°
C28	C29	S1	120.1°	90.0°
C29	C28	C59	112.0°	90.0°
C28	C29	N7	128.1°	90.0°
C28	C30	H37	109.5°	90.0°
C28	C30	H38	109.4°	90.0°
C30	C28	C59	105.6°	90.0°
C28	C30	C63	109.5°	90.0°
H37	C30	H38	109.5°	90.0°
H37	C30	C63	109.5°	90.0°
H38	C30	C63	109.5°	90.0°
N7	C31	C32	121.4°	90.0°
N7	C31	C33	112.7°	90.0°
C31	N7	C29	114.0°	90.0°
C32	C31	C33	125.8°	90.0°
C31	C32	O8	122.0°	90.0°
C31	C32	N8	117.3°	90.0°
C31	C33	S1	110.1°	90.0°
C31	C33	H39	125.0°	90.0°
O8	C32	N8	120.6°	90.0°
S1	C33	H39	125.0°	90.0°
C33	S1	C29	91.6°	90.0°
C34	N8	H40	118.3°	90.0°
N8	C34	C35	108.6°	90.0°
N8	C34	C36	108.5°	90.0°
N8	C34	H41	109.5°	90.0°
C34	N8	C32	123.3°	90.0°
H40	N8	C32	118.3°	90.0°
C35	C34	C36	113.3°	90.0°
C35	C34	H41	108.6°	90.0°
C34	C35	O9	121.4°	90.0°
C34	C35	N9	113.3°	90.0°
C36	C34	H41	108.3°	90.0°
C34	C36	O10	107.2°	90.0°
C34	C36	C37	113.4°	90.0°
C34	C36	H42	108.9°	90.0°
O9	C35	N9	125.3°	90.0°
O10	C36	C37	109.2°	90.0°
O10	C36	H42	109.9°	90.0°
C36	O10	H43	109.5°	90.0°
C37	C36	H42	108.2°	90.0°
C36	C37	H44	109.5°	90.0°
C36	C37	H45	109.4°	90.0°
C36	C37	H46	109.5°	90.0°
H44	C37	H45	109.5°	90.0°
H44	C37	H46	109.5°	90.0°
H45	C37	H46	109.5°	90.0°
C38	N9	H47	119.0°	90.0°
N9	C38	C39	124.6°	90.0°
N9	C38	C41	115.4°	90.0°
C38	N9	C35	122.0°	90.0°
H47	N9	C35	119.0°	90.0°
C39	C38	C41	119.9°	90.0°
C38	C39	C40	124.6°	90.0°
C38	C39	H48	117.7°	90.0°
C38	C41	S2	118.4°	90.0°
C38	C41	N10	123.4°	90.0°
C40	C39	H48	117.8°	90.0°
C39	C40	H49	109.5°	90.0°
C39	C40	H50	109.5°	90.0°
C39	C40	H51	109.5°	90.0°
H49	C40	H50	109.5°	90.0°
H49	C40	H51	109.5°	90.0°
H50	C40	H51	109.5°	90.0°
N10	C42	C43	114.0°	90.0°
N10	C42	C44	109.2°	90.0°
N10	C42	H52	107.8°	90.0°
C42	N10	C41	110.8°	90.0°
C43	C42	C44	111.0°	90.0°
C43	C42	H52	107.3°	90.0°
C42	C43	O11	118.0°	90.0°
C42	C43	N11	117.5°	90.0°
C44	C42	H52	107.1°	90.0°
C42	C44	S2	104.2°	90.0°
C42	C44	H53	110.7°	90.0°
C42	C44	H54	110.8°	90.0°
O11	C43	N11	124.0°	90.0°
S2	C44	H53	110.8°	90.0°
S2	C44	H54	110.8°	90.0°
C44	S2	C41	89.3°	90.0°
H53	C44	H54	109.5°	90.0°
N11	C45	C46	108.6°	90.0°
N11	C45	C47	111.2°	90.0°
C45	N11	H55	119.6°	90.0°
N11	C45	H56	109.0°	90.0°
C45	N11	C43	120.8°	90.0°
C46	C45	C47	111.5°	90.0°
C46	C45	H56	108.4°	90.0°
C45	C46	S3	118.8°	90.0°
C45	C46	N12	126.1°	90.0°
C45	C47	O12	109.4°	90.0°
C45	C47	C48	110.0°	90.0°
C45	C47	C49	108.7°	90.0°
C47	C45	H56	108.0°	90.0°
O12	C47	C48	111.2°	90.0°
O12	C47	C49	105.6°	90.0°
C47	O12	H57	109.5°	90.0°
C48	C47	C49	112.0°	90.0°
C47	C48	H58	109.5°	90.0°
C47	C48	H59	109.5°	90.0°
C47	C48	H60	109.5°	90.0°
C47	C49	O13	106.1°	90.0°
C47	C49	C50	115.0°	90.0°
C47	C49	H61	107.6°	90.0°
O13	C49	C50	111.2°	90.0°
O13	C49	H61	109.0°	90.0°
C49	O13	H62	109.5°	90.0°
C50	C49	H61	107.9°	90.0°
C49	C50	H63	109.5°	90.0°
C49	C50	H64	109.5°	90.0°
C49	C50	H65	109.5°	90.0°
H55	N11	C43	119.6°	90.0°
H58	C48	H59	109.4°	90.0°
H58	C48	H60	109.5°	90.0°
H59	C48	H60	109.5°	90.0°
H63	C50	H64	109.4°	90.0°
H63	C50	H65	109.5°	90.0°
H64	C50	H65	109.5°	90.0°
N12	C51	C52	121.6°	90.0°
N12	C51	C53	116.8°	90.0°
C51	N12	C46	110.7°	90.0°
C52	C51	C53	121.5°	90.0°
C51	C52	O14	122.1°	90.0°
C51	C52	N13	113.3°	90.0°
C51	C53	S3	107.6°	90.0°
C51	C53	H66	126.2°	90.0°
O14	C52	N13	124.6°	90.0°
S3	C53	H66	126.2°	90.0°
C53	S3	C46	90.0°	90.0°
C54	N13	H67	119.9°	90.0°
N13	C54	C55	112.4°	90.0°
N13	C54	C56	112.1°	90.0°
N13	C54	H68	107.6°	90.0°
C54	N13	C52	120.2°	90.0°
H67	N13	C52	119.9°	90.0°
C55	C54	C56	111.2°	90.0°
C55	C54	H68	106.5°	90.0°
C54	C55	S4	121.1°	90.0°
C54	C55	N14	123.2°	90.0°
C56	C54	H68	106.6°	90.0°
C54	C56	O15	108.9°	90.0°
C54	C56	C57	111.9°	90.0°
C54	C56	H69	110.1°	90.0°
O15	C56	C57	105.5°	90.0°
O15	C56	H69	110.6°	90.0°
C56	O15	C1	118.2°	90.0°
C57	C56	H69	109.8°	90.0°
C56	C57	H70	109.5°	90.0°
C56	C57	H71	109.5°	90.0°
C56	C57	H72	109.4°	90.0°
H70	C57	H71	109.4°	90.0°
H70	C57	H72	109.5°	90.0°
H71	C57	H72	109.5°	90.0°
N14	C58	C59	119.2°	90.0°
N14	C58	C60	114.0°	90.0°
C58	N14	C55	110.4°	90.0°
C59	C58	C60	126.7°	90.0°
C58	C59	C28	115.6°	90.0°
C58	C59	N15	105.4°	90.0°
C58	C60	S4	111.1°	90.0°
C58	C60	H73	124.5°	90.0°
S4	C60	H73	124.5°	90.0°
C60	S4	C55	88.7°	90.0°
N15	C61	C62	115.4°	90.0°
N15	C61	C63	127.9°	90.0°
C61	N15	C59	119.2°	90.0°
C62	C61	C63	116.7°	90.0°
C61	C62	S5	122.2°	90.0°
C61	C62	N16	121.6°	90.0°
C61	C63	H74	108.6°	90.0°
C61	C63	H75	108.6°	90.0°
C61	C63	C30	112.8°	90.0°
H74	C63	H75	109.5°	90.0°
H74	C63	C30	108.6°	90.0°
H75	C63	C30	108.6°	90.0°
N16	C64	C65	126.8°	90.0°
N16	C64	C66	112.8°	90.0°
C64	N16	C62	112.6°	90.0°
C65	C64	C66	120.4°	90.0°
C64	C65	O16	130.6°	90.0°
C64	C65	N17	108.1°	90.0°
C64	C66	S5	105.3°	90.0°
C64	C66	H76	127.4°	90.0°
O16	C65	N17	121.2°	90.0°
S5	C66	H76	127.4°	90.0°
C66	S5	C62	92.9°	90.0°
C67	N17	H77	115.1°	90.0°
N17	C67	C68	127.6°	90.0°
N17	C67	C69	119.0°	90.0°
C67	N17	C65	129.8°	90.0°
H77	N17	C65	115.1°	90.0°
C68	C67	C69	113.4°	90.0°
C67	C68	H78	120.0°	90.0°
C67	C68	H79	120.0°	90.0°
C67	C69	O17	111.2°	90.0°
C67	C69	N18	121.4°	90.0°
H78	C68	H79	120.0°	90.0°
O17	C69	N18	127.3°	90.0°
C70	N18	H80	113.8°	90.0°
N18	C70	C71	121.1°	90.0°
N18	C70	C72	114.5°	90.0°
C70	N18	C69	132.3°	90.0°
H80	N18	C69	113.8°	90.0°
C71	C70	C72	122.8°	90.0°
C70	C71	H81	120.0°	90.0°
C70	C71	H82	120.0°	90.0°
C70	C72	O18	119.8°	90.0°
C70	C72	N19	119.1°	90.0°
H81	C71	H82	120.0°	90.0°
O18	C72	N19	121.1°	90.0°
H83	N19	H84	120.0°	90.0°
H83	N19	C72	120.0°	90.0°
H84	N19	C72	120.0°	90.0°
S1	C29	N7	111.5°	90.0°
C28	C59	N15	112.8°	90.0°
S2	C41	N10	117.9°	90.0°
S3	C46	N12	114.8°	90.0°
S4	C55	N14	115.8°	90.0°
S5	C62	N16	116.2°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	O15	179.5°	90.0°
O1	C1	C2	N1	174.8°	90.0°
O1	C1	C2	C3	5.8°	90.0°
O1	C1	O15	C56	8.9°	90.0°
C1	C2	N1	C3	179.3°	90.0°
C1	C2	N1	C4	178.5°	90.0°
C1	C2	C3	C5	178.8°	90.0°
C1	C2	C3	H1	1.2°	90.0°
C2	C1	O15	C56	170.6°	90.0°
N1	C2	C3	C5	0.5°	90.0°
N1	C2	C3	H1	179.5°	90.0°
C2	N1	C4	C6	172.6°	90.0°
C2	N1	C4	C7	0.2°	90.0°
N1	C2	C1	O15	4.7°	90.0°
C3	C2	N1	C4	0.8°	90.0°
C2	C3	C5	H1	180.0°	90.0°
C2	C3	C5	C7	0.8°	90.0°
C2	C3	C5	C9	178.0°	90.0°
C3	C2	C1	O15	174.7°	90.0°
N1	C4	C6	C7	172.5°	90.0°
N1	C4	C7	C5	1.4°	90.0°
N1	C4	C6	O2	87.1°	90.0°
N1	C4	C6	C8	155.2°	90.0°
N1	C4	C6	H2	34.7°	90.0°
N1	C4	C7	C10	177.5°	90.0°
C3	C5	C7	C4	1.7°	90.0°
C3	C5	C7	C9	178.7°	90.0°
C3	C5	C7	C10	177.1°	90.0°
C3	C5	C9	O3	23.9°	90.0°
C3	C5	C9	C11	101.9°	90.0°
C3	C5	C9	H5	143.0°	90.0°
H1	C3	C5	C7	179.2°	90.0°
H1	C3	C5	C9	2.0°	90.0°
C6	C4	C7	C5	173.2°	90.0°
C4	C6	O2	C8	121.5°	90.0°
C4	C6	O2	H2	121.2°	90.0°
C4	C6	C8	H2	121.2°	90.0°
C6	C4	C7	C10	5.7°	90.0°
C4	C6	O2	H3	180.0°	90.0°
C4	C6	C8	C12	40.0°	90.0°
C4	C6	C8	H4	161.0°	90.0°
C4	C6	C8	N2	77.0°	90.0°
C4	C7	C5	C10	178.8°	90.0°
C4	C7	C5	C9	177.0°	90.0°
C7	C4	C6	O2	85.4°	90.0°
C7	C4	C6	C8	32.4°	90.0°
C7	C4	C6	H2	152.8°	90.0°
C4	C7	C10	C12	13.0°	90.0°
C4	C7	C10	H7	167.0°	90.0°
C7	C5	C9	O3	157.3°	90.0°
C7	C5	C9	C11	76.9°	90.0°
C7	C5	C9	H5	38.2°	90.0°
C5	C7	C10	C12	168.2°	90.0°
C5	C7	C10	H7	11.8°	90.0°
C9	C5	C7	C10	4.2°	90.0°
C5	C9	O3	C11	124.3°	90.0°
C5	C9	O3	H5	117.4°	90.0°
C5	C9	C11	H5	114.8°	90.0°
C5	C9	O3	H6	59.4°	90.0°
C5	C9	C11	H8	180.0°	90.0°
C5	C9	C11	H9	60.0°	90.0°
C5	C9	C11	H10	60.0°	90.0°
O2	C6	C8	H2	118.9°	90.0°
O2	C6	C8	C12	79.9°	90.0°
O2	C6	C8	H4	41.1°	90.0°
O2	C6	C8	N2	163.1°	90.0°
C8	C6	O2	H3	58.6°	90.0°
C6	C8	C12	H4	120.5°	90.0°
C6	C8	C12	N2	119.7°	90.0°
C6	C8	H4	N2	122.1°	90.0°
C6	C8	C12	C10	26.1°	90.0°
C6	C8	C12	H11	153.9°	90.0°
C6	C8	N2	C13	63.9°	90.0°
C6	C8	N2	H12	56.5°	90.0°
H2	C6	O2	H3	58.8°	90.0°
H2	C6	C8	C12	161.2°	90.0°
H2	C6	C8	H4	77.8°	90.0°
H2	C6	C8	N2	44.2°	90.0°
C7	C10	C12	C8	0.8°	90.0°
C7	C10	C12	H7	180.0°	90.0°
C7	C10	C12	H11	179.2°	90.0°
C12	C8	H4	N2	117.2°	90.0°
C8	C12	C10	H11	180.0°	90.0°
C8	C12	C10	H7	179.2°	90.0°
C12	C8	N2	C13	177.0°	90.0°
C12	C8	N2	H12	62.6°	90.0°
H4	C8	C12	C10	146.6°	90.0°
H4	C8	C12	H11	33.4°	90.0°
H4	C8	N2	C13	57.4°	90.0°
H4	C8	N2	H12	177.8°	90.0°
O3	C9	C11	H5	119.7°	90.0°
O3	C9	C11	H8	54.5°	90.0°
O3	C9	C11	H9	65.5°	90.0°
O3	C9	C11	H10	174.6°	90.0°
C11	C9	O3	H6	176.3°	90.0°
C9	C11	H8	H9	120.0°	90.0°
C9	C11	H8	H10	120.0°	90.0°
C9	C11	H9	H10	120.0°	90.0°
H5	C9	O3	H6	58.0°	90.0°
H5	C9	C11	H8	65.2°	90.0°
H5	C9	C11	H9	174.8°	90.0°
H5	C9	C11	H10	54.8°	90.0°
C10	C12	C8	N2	93.6°	90.0°
H7	C10	C12	H11	0.8°	90.0°
H8	C11	H9	H10	120.0°	90.0°
H11	C12	C8	N2	86.4°	90.0°
C13	N2	H12	C8	122.7°	90.0°
N2	C13	C14	C15	128.1°	90.0°
N2	C13	C14	H13	116.7°	90.0°
N2	C13	C15	H13	118.3°	90.0°
N2	C13	C14	O4	167.5°	90.0°
N2	C13	C15	C16	54.6°	90.0°
N2	C13	C15	C17	70.8°	90.0°
N2	C13	C15	H14	171.9°	90.0°
N2	C13	C14	N3	10.0°	90.0°
H12	N2	C13	C14	13.2°	90.0°
H12	N2	C13	C15	112.4°	90.0°
H12	N2	C13	H13	129.7°	90.0°
C14	C13	C15	H13	115.4°	90.0°
C13	C14	O4	N3	177.4°	90.0°
C14	C13	C15	C16	71.6°	90.0°
C14	C13	C15	C17	162.9°	90.0°
C14	C13	C15	H14	45.6°	90.0°
C13	C14	N3	C19	175.3°	90.0°
C13	C14	N3	H23	4.7°	90.0°
C14	C13	N2	C8	107.2°	90.0°
C15	C13	C14	O4	64.4°	90.0°
C13	C15	C16	C17	123.9°	90.0°
C13	C15	C16	H14	117.0°	90.0°
C13	C15	C17	H14	117.2°	90.0°
C13	C15	C16	C18	163.9°	90.0°
C13	C15	C16	H15	75.6°	90.0°
C13	C15	C16	H16	43.3°	90.0°
C13	C15	C17	H17	180.0°	90.0°
C13	C15	C17	H18	60.0°	90.0°
C13	C15	C17	H19	60.0°	90.0°
C15	C13	N2	C8	127.1°	90.0°
C15	C13	C14	N3	118.1°	90.0°
H13	C13	C14	O4	50.8°	90.0°
H13	C13	C15	C16	172.9°	90.0°
H13	C13	C15	C17	47.5°	90.0°
H13	C13	C15	H14	69.9°	90.0°
H13	C13	N2	C8	9.3°	90.0°
H13	C13	C14	N3	126.7°	90.0°
O4	C14	N3	C19	2.2°	90.0°
O4	C14	N3	H23	177.8°	90.0°
C16	C15	C17	H14	119.3°	90.0°
C15	C16	C18	H15	120.6°	90.0°
C15	C16	C18	H16	120.6°	90.0°
C15	C16	H15	H16	118.2°	90.0°
C16	C15	C17	H17	56.5°	90.0°
C16	C15	C17	H18	176.5°	90.0°
C16	C15	C17	H19	63.5°	90.0°
C15	C16	C18	H20	180.0°	90.0°
C15	C16	C18	H21	60.0°	90.0°
C15	C16	C18	H22	60.0°	90.0°
C17	C15	C16	C18	72.2°	90.0°
C17	C15	C16	H15	48.3°	90.0°
C17	C15	C16	H16	167.1°	90.0°
C15	C17	H17	H18	120.0°	90.0°
C15	C17	H17	H19	120.0°	90.0°
C15	C17	H18	H19	120.0°	90.0°
H14	C15	C16	C18	46.9°	90.0°
H14	C15	C16	H15	167.5°	90.0°
H14	C15	C16	H16	73.7°	90.0°
H14	C15	C17	H17	62.8°	90.0°
H14	C15	C17	H18	57.2°	90.0°
H14	C15	C17	H19	177.2°	90.0°
C18	C16	H15	H16	118.2°	90.0°
C16	C18	H20	H21	120.0°	90.0°
C16	C18	H20	H22	120.0°	90.0°
C16	C18	H21	H22	120.0°	90.0°
H15	C16	C18	H20	59.5°	90.0°
H15	C16	C18	H21	179.4°	90.0°
H15	C16	C18	H22	60.6°	90.0°
H16	C16	C18	H20	59.4°	90.0°
H16	C16	C18	H21	60.6°	90.0°
H16	C16	C18	H22	179.4°	90.0°
H17	C17	H18	H19	120.0°	90.0°
H20	C18	H21	H22	120.0°	90.0°
C19	N3	H23	C14	180.0°	90.0°
N3	C19	C20	C21	118.1°	90.0°
N3	C19	C20	H24	122.0°	90.0°
N3	C19	C21	H24	127.9°	90.0°
N3	C19	C20	O5	18.4°	90.0°
N3	C19	C21	H25	180.0°	90.0°
N3	C19	C21	H26	60.0°	90.0°
N3	C19	C21	H27	60.0°	90.0°
N3	C19	C20	N4	162.0°	90.0°
H23	N3	C19	C20	10.0°	90.0°
H23	N3	C19	C21	102.8°	90.0°
H23	N3	C19	H24	130.3°	90.0°
C20	C19	C21	H24	119.6°	90.0°
C19	C20	O5	N4	179.6°	90.0°
C20	C19	C21	H25	67.5°	90.0°
C20	C19	C21	H26	172.5°	90.0°
C20	C19	C21	H27	52.5°	90.0°
C19	C20	N4	C22	175.5°	90.0°
C19	C20	N4	H28	4.5°	90.0°
C20	C19	N3	C14	170.0°	90.0°
C21	C19	C20	O5	99.7°	90.0°
C19	C21	H25	H26	120.0°	90.0°
C19	C21	H25	H27	120.0°	90.0°
C19	C21	H26	H27	120.0°	90.0°
C21	C19	C20	N4	79.9°	90.0°
C21	C19	N3	C14	77.2°	90.0°
H24	C19	C20	O5	140.4°	90.0°
H24	C19	C21	H25	52.1°	90.0°
H24	C19	C21	H26	67.9°	90.0°
H24	C19	C21	H27	172.1°	90.0°
H24	C19	C20	N4	40.0°	90.0°
H24	C19	N3	C14	49.7°	90.0°
O5	C20	N4	C22	4.9°	90.0°
O5	C20	N4	H28	175.1°	90.0°
H25	C21	H26	H27	120.0°	90.0°
C22	N4	H28	C20	180.0°	90.0°
N4	C22	C23	C24	179.8°	90.0°
N4	C22	C23	H29	179.8°	90.0°
N4	C22	C23	H30	0.2°	90.0°
N4	C22	C24	O6	0.9°	90.0°
N4	C22	C24	N5	174.4°	90.0°
H28	N4	C22	C23	162.6°	90.0°
H28	N4	C22	C24	17.2°	90.0°
C22	C23	H29	H30	180.0°	90.0°
C23	C22	C24	O6	178.9°	90.0°
C23	C22	N4	C20	17.4°	90.0°
C23	C22	C24	N5	5.8°	90.0°
C24	C22	C23	H29	0.0°	90.0°
C24	C22	C23	H30	180.0°	90.0°
C22	C24	O6	N5	175.0°	90.0°
C22	C24	N5	C25	162.1°	90.0°
C22	C24	N5	H31	17.9°	90.0°
C24	C22	N4	C20	162.8°	90.0°
O6	C24	N5	C25	13.1°	90.0°
O6	C24	N5	H31	166.9°	90.0°
C25	N5	H31	C24	180.0°	90.0°
N5	C25	C26	C27	119.5°	90.0°
N5	C25	C26	H32	119.8°	90.0°
N5	C25	C27	H32	124.1°	90.0°
N5	C25	C26	O7	57.5°	90.0°
N5	C25	C27	H33	180.0°	90.0°
N5	C25	C27	H34	60.0°	90.0°
N5	C25	C27	H35	60.0°	90.0°
N5	C25	C26	N6	120.5°	90.0°
H31	N5	C25	C26	50.9°	90.0°
H31	N5	C25	C27	66.0°	90.0°
H31	N5	C25	H32	170.0°	90.0°
C26	C25	C27	H32	120.2°	90.0°
C25	C26	O7	N6	177.8°	90.0°
C26	C25	C27	H33	64.3°	90.0°
C26	C25	C27	H34	175.7°	90.0°
C26	C25	C27	H35	55.7°	90.0°
C25	C26	N6	C28	177.8°	90.0°
C25	C26	N6	H36	2.2°	90.0°
C26	C25	N5	C24	129.0°	90.0°
C27	C25	C26	O7	62.0°	90.0°
C25	C27	H33	H34	120.0°	90.0°
C25	C27	H33	H35	120.0°	90.0°
C25	C27	H34	H35	120.0°	90.0°
C27	C25	N5	C24	114.0°	90.0°
C27	C25	C26	N6	120.0°	90.0°
H32	C25	C26	O7	177.4°	90.0°
H32	C25	C27	H33	55.9°	90.0°
H32	C25	C27	H34	64.1°	90.0°
H32	C25	C27	H35	175.9°	90.0°
H32	C25	N5	C24	10.0°	90.0°
H32	C25	C26	N6	0.7°	90.0°
O7	C26	N6	C28	0.1°	90.0°
O7	C26	N6	H36	179.8°	90.0°
H33	C27	H34	H35	120.0°	90.0°
C28	N6	H36	C26	180.0°	90.0°
N6	C28	C29	C30	124.5°	90.0°
N6	C28	C29	C59	117.0°	90.0°
N6	C28	C30	C59	112.7°	90.0°
N6	C28	C30	H37	69.3°	90.0°
N6	C28	C30	H38	170.7°	90.0°
N6	C28	C59	C58	59.3°	90.0°
N6	C28	C29	S1	92.7°	90.0°
N6	C28	C30	C63	50.7°	90.0°
N6	C28	C29	N7	80.9°	90.0°
N6	C28	C59	N15	62.0°	90.0°
H36	N6	C28	C29	108.2°	90.0°
H36	N6	C28	C30	126.4°	90.0°
H36	N6	C28	C59	13.1°	90.0°
C29	C28	C30	C59	122.3°	90.0°
C29	C28	C30	H37	55.7°	90.0°
C29	C28	C30	H38	64.3°	90.0°
C28	C29	N7	C31	175.0°	90.0°
C28	C29	S1	C33	173.0°	90.0°
C29	C28	C59	C58	61.6°	90.0°
C28	C29	S1	N7	174.6°	90.0°
C29	C28	C30	C63	175.7°	90.0°
C29	C28	C59	N15	177.0°	90.0°
C29	C28	N6	C26	71.8°	90.0°
C28	C30	H37	H38	120.0°	90.0°
C28	C30	H37	C63	120.1°	90.0°
C28	C30	H38	C63	120.1°	90.0°
C30	C28	C59	C58	176.0°	90.0°
C28	C30	C63	C61	40.8°	90.0°
C28	C30	C63	H74	161.3°	90.0°
C28	C30	C63	H75	79.7°	90.0°
C30	C28	C29	S1	31.7°	90.0°
C30	C28	C29	N7	154.7°	90.0°
C30	C28	C59	N15	54.6°	90.0°
C30	C28	N6	C26	53.6°	90.0°
H37	C30	H38	C63	120.0°	90.0°
H37	C30	C63	C61	160.8°	90.0°
H37	C30	C63	H74	78.7°	90.0°
H37	C30	C63	H75	40.4°	90.0°
H37	C30	C28	C59	177.9°	90.0°
H38	C30	C63	C61	79.2°	90.0°
H38	C30	C63	H74	41.3°	90.0°
H38	C30	C63	H75	160.3°	90.0°
H38	C30	C28	C59	58.0°	90.0°
N7	C31	C32	C33	175.3°	90.0°
N7	C31	C32	O8	165.6°	90.0°
N7	C31	C33	S1	4.7°	90.0°
N7	C31	C33	H39	175.3°	90.0°
C31	N7	C29	S1	1.0°	90.0°
N7	C31	C32	N8	17.6°	90.0°
C31	C32	O8	N8	176.8°	90.0°
C32	C31	C33	S1	179.7°	90.0°
C32	C31	C33	H39	0.3°	90.0°
C31	C32	N8	C34	176.4°	90.0°
C31	C32	N8	H40	3.6°	90.0°
C32	C31	N7	C29	179.5°	90.0°
C33	C31	C32	O8	9.7°	90.0°
C31	C33	S1	H39	180.0°	90.0°
C31	C33	S1	C29	3.4°	90.0°
C33	C31	N7	C29	3.6°	90.0°
C33	C31	C32	N8	167.1°	90.0°
O8	C32	N8	C34	6.7°	90.0°
O8	C32	N8	H40	173.3°	90.0°
C33	S1	C29	N7	1.6°	90.0°
H39	C33	S1	C29	176.6°	90.0°
C34	N8	H40	C32	180.0°	90.0°
N8	C34	C35	C36	120.7°	90.0°
N8	C34	C35	H41	119.0°	90.0°
N8	C34	C36	H41	118.8°	90.0°
N8	C34	C35	O9	4.6°	90.0°
N8	C34	C36	O10	161.8°	90.0°
N8	C34	C36	C37	77.6°	90.0°
N8	C34	C36	H42	43.0°	90.0°
N8	C34	C35	N9	176.4°	90.0°
H40	N8	C34	C35	26.9°	90.0°
H40	N8	C34	C36	96.7°	90.0°
H40	N8	C34	H41	145.3°	90.0°
C35	C34	C36	H41	120.5°	90.0°
C34	C35	O9	N9	178.9°	90.0°
C35	C34	C36	O10	77.5°	90.0°
C35	C34	C36	C37	43.1°	90.0°
C35	C34	C36	H42	163.7°	90.0°
C34	C35	N9	C38	179.6°	90.0°
C34	C35	N9	H47	0.4°	90.0°
C35	C34	N8	C32	153.1°	90.0°
C36	C34	C35	O9	116.1°	90.0°
C34	C36	O10	C37	123.2°	90.0°
C34	C36	O10	H42	118.2°	90.0°
C34	C36	C37	H42	121.0°	90.0°
C34	C36	O10	H43	180.0°	90.0°
C34	C36	C37	H44	180.0°	90.0°
C34	C36	C37	H45	60.0°	90.0°
C34	C36	C37	H46	60.0°	90.0°
C36	C34	N8	C32	83.3°	90.0°
C36	C34	C35	N9	63.0°	90.0°
H41	C34	C35	O9	123.6°	90.0°
H41	C34	C36	O10	43.0°	90.0°
H41	C34	C36	C37	163.6°	90.0°
H41	C34	C36	H42	75.8°	90.0°
H41	C34	N8	C32	34.7°	90.0°
H41	C34	C35	N9	57.4°	90.0°
O9	C35	N9	C38	1.4°	90.0°
O9	C35	N9	H47	178.6°	90.0°
O10	C36	C37	H42	119.6°	90.0°
O10	C36	C37	H44	60.6°	90.0°
O10	C36	C37	H45	179.4°	90.0°
O10	C36	C37	H46	59.4°	90.0°
C37	C36	O10	H43	56.8°	90.0°
C36	C37	H44	H45	120.0°	90.0°
C36	C37	H44	H46	120.0°	90.0°
C36	C37	H45	H46	120.0°	90.0°
H42	C36	O10	H43	61.8°	90.0°
H42	C36	C37	H44	59.0°	90.0°
H42	C36	C37	H45	61.0°	90.0°
H42	C36	C37	H46	179.1°	90.0°
H44	C37	H45	H46	120.0°	90.0°
C38	N9	H47	C35	180.0°	90.0°
N9	C38	C39	C41	176.1°	90.0°
N9	C38	C39	C40	3.2°	90.0°
N9	C38	C39	H48	176.8°	90.0°
N9	C38	C41	S2	167.9°	90.0°
N9	C38	C41	N10	5.9°	90.0°
H47	N9	C38	C39	120.1°	90.0°
H47	N9	C38	C41	56.2°	90.0°
C38	C39	C40	H48	180.0°	90.0°
C38	C39	C40	H49	180.0°	90.0°
C38	C39	C40	H50	60.0°	90.0°
C38	C39	C40	H51	60.0°	90.0°
C39	C38	N9	C35	59.9°	90.0°
C39	C38	C41	S2	8.6°	90.0°
C39	C38	C41	N10	177.7°	90.0°
C41	C38	C39	C40	179.3°	90.0°
C41	C38	C39	H48	0.7°	90.0°
C38	C41	N10	C42	170.6°	90.0°
C38	C41	S2	C44	172.4°	90.0°
C41	C38	N9	C35	123.8°	90.0°
C38	C41	S2	N10	174.1°	90.0°
C39	C40	H49	H50	120.0°	90.0°
C39	C40	H49	H51	120.0°	90.0°
C39	C40	H50	H51	120.0°	90.0°
H48	C39	C40	H49	0.0°	90.0°
H48	C39	C40	H50	120.0°	90.0°
H48	C39	C40	H51	120.0°	90.0°
H49	C40	H50	H51	120.0°	90.0°
N10	C42	C43	C44	123.9°	90.0°
N10	C42	C43	H52	119.4°	90.0°
N10	C42	C44	H52	116.5°	90.0°
N10	C42	C43	O11	172.5°	90.0°
N10	C42	C44	S2	30.3°	90.0°
N10	C42	C44	H53	149.4°	90.0°
N10	C42	C44	H54	88.9°	90.0°
C42	N10	C41	S2	3.2°	90.0°
N10	C42	C43	N11	14.7°	90.0°
C43	C42	C44	H52	116.9°	90.0°
C42	C43	O11	N11	172.2°	90.0°
C43	C42	C44	S2	156.9°	90.0°
C43	C42	C44	H53	83.9°	90.0°
C43	C42	C44	H54	37.7°	90.0°
C42	C43	N11	C45	179.8°	90.0°
C42	C43	N11	H55	0.2°	90.0°
C43	C42	N10	C41	147.3°	90.0°
C44	C42	C43	O11	48.6°	90.0°
C42	C44	S2	H53	119.1°	90.0°
C42	C44	S2	H54	119.2°	90.0°
C42	C44	H53	H54	122.4°	90.0°
C42	C44	S2	C41	23.8°	90.0°
C44	C42	N10	C41	22.4°	90.0°
C44	C42	C43	N11	138.7°	90.0°
H52	C42	C43	O11	68.1°	90.0°
H52	C42	C44	S2	86.3°	90.0°
H52	C42	C44	H53	32.9°	90.0°
H52	C42	C44	H54	154.6°	90.0°
H52	C42	N10	C41	93.6°	90.0°
H52	C42	C43	N11	104.6°	90.0°
O11	C43	N11	C45	7.6°	90.0°
O11	C43	N11	H55	172.4°	90.0°
S2	C44	H53	H54	122.5°	90.0°
C44	S2	C41	N10	13.5°	90.0°
H53	C44	S2	C41	142.9°	90.0°
H54	C44	S2	C41	95.4°	90.0°
N11	C45	C46	C47	122.9°	90.0°
N11	C45	C46	H56	118.3°	90.0°
N11	C45	C47	H56	119.6°	90.0°
N11	C45	C47	O12	49.5°	90.0°
N11	C45	C47	C48	171.8°	90.0°
N11	C45	C47	C49	65.3°	90.0°
C45	N11	H55	C43	180.0°	90.0°
N11	C45	C46	S3	107.5°	90.0°
N11	C45	C46	N12	65.5°	90.0°
C46	C45	C47	H56	119.0°	90.0°
C46	C45	C47	O12	71.9°	90.0°
C46	C45	C47	C48	50.5°	90.0°
C46	C45	C47	C49	173.3°	90.0°
C46	C45	N11	H55	72.6°	90.0°
C45	C46	N12	C51	174.2°	90.0°
C45	C46	S3	C53	175.4°	90.0°
C46	C45	N11	C43	107.5°	90.0°
C45	C46	S3	N12	173.8°	90.0°
C45	C47	O12	C48	121.6°	90.0°
C45	C47	O12	C49	116.8°	90.0°
C45	C47	C48	C49	120.9°	90.0°
C45	C47	C49	O13	58.4°	90.0°
C45	C47	C49	C50	178.2°	90.0°
C47	C45	N11	H55	50.5°	90.0°
C45	C47	O12	H57	180.0°	90.0°
C45	C47	C48	H58	180.0°	90.0°
C45	C47	C48	H59	60.0°	90.0°
C45	C47	C48	H60	60.0°	90.0°
C45	C47	C49	H61	58.1°	90.0°
C47	C45	N11	C43	129.5°	90.0°
C47	C45	C46	S3	129.6°	90.0°
C47	C45	C46	N12	57.4°	90.0°
O12	C47	C48	C49	117.8°	90.0°
O12	C47	C49	O13	175.7°	90.0°
O12	C47	C49	C50	61.0°	90.0°
O12	C47	C45	H56	169.1°	90.0°
O12	C47	C48	H58	58.7°	90.0°
O12	C47	C48	H59	61.3°	90.0°
O12	C47	C48	H60	178.7°	90.0°
O12	C47	C49	H61	59.2°	90.0°
C48	C47	C49	O13	63.2°	90.0°
C48	C47	C49	C50	60.1°	90.0°
C48	C47	C45	H56	68.6°	90.0°
C48	C47	O12	H57	58.4°	90.0°
C47	C48	H58	H59	120.0°	90.0°
C47	C48	H58	H60	120.0°	90.0°
C47	C48	H59	H60	120.0°	90.0°
C48	C47	C49	H61	179.7°	90.0°
C47	C49	O13	C50	125.7°	90.0°
C47	C49	O13	H61	115.6°	90.0°
C47	C49	C50	H61	120.0°	90.0°
C49	C47	C45	H56	54.3°	90.0°
C49	C47	O12	H57	63.2°	90.0°
C49	C47	C48	H58	59.1°	90.0°
C49	C47	C48	H59	179.1°	90.0°
C49	C47	C48	H60	60.9°	90.0°
C47	C49	O13	H62	180.0°	90.0°
C47	C49	C50	H63	180.0°	90.0°
C47	C49	C50	H64	60.0°	90.0°
C47	C49	C50	H65	60.0°	90.0°
O13	C49	C50	H61	119.4°	90.0°
O13	C49	C50	H63	59.4°	90.0°
O13	C49	C50	H64	179.4°	90.0°
O13	C49	C50	H65	60.7°	90.0°
C50	C49	O13	H62	54.3°	90.0°
C49	C50	H63	H64	120.0°	90.0°
C49	C50	H63	H65	120.0°	90.0°
C49	C50	H64	H65	120.0°	90.0°
H55	N11	C45	H56	169.5°	90.0°
H56	C45	N11	C43	10.5°	90.0°
H56	C45	C46	S3	10.8°	90.0°
H56	C45	C46	N12	176.2°	90.0°
H58	C48	H59	H60	120.0°	90.0°
H61	C49	O13	H62	64.5°	90.0°
H61	C49	C50	H63	60.0°	90.0°
H61	C49	C50	H64	60.0°	90.0°
H61	C49	C50	H65	180.0°	90.0°
H63	C50	H64	H65	120.0°	90.0°
N12	C51	C52	C53	176.9°	90.0°
N12	C51	C52	O14	173.8°	90.0°
N12	C51	C53	S3	1.5°	90.0°
N12	C51	C53	H66	178.5°	90.0°
C51	N12	C46	S3	0.9°	90.0°
N12	C51	C52	N13	5.0°	90.0°
C51	C52	O14	N13	178.6°	90.0°
C52	C51	C53	S3	178.6°	90.0°
C52	C51	C53	H66	1.4°	90.0°
C51	C52	N13	C54	179.7°	90.0°
C51	C52	N13	H67	0.3°	90.0°
C52	C51	N12	C46	177.4°	90.0°
C53	C51	C52	O14	9.4°	90.0°
C51	C53	S3	H66	180.0°	90.0°
C51	C53	S3	C46	1.6°	90.0°
C53	C51	N12	C46	0.4°	90.0°
C53	C51	C52	N13	171.9°	90.0°
O14	C52	N13	C54	1.6°	90.0°
O14	C52	N13	H67	178.4°	90.0°
C53	S3	C46	N12	1.6°	90.0°
H66	C53	S3	C46	178.4°	90.0°
C54	N13	H67	C52	180.0°	90.0°
N13	C54	C55	C56	126.7°	90.0°
N13	C54	C55	H68	117.6°	90.0°
N13	C54	C56	H68	117.5°	90.0°
N13	C54	C56	O15	52.8°	90.0°
N13	C54	C56	C57	63.4°	90.0°
N13	C54	C56	H69	174.2°	90.0°
N13	C54	C55	S4	7.5°	90.0°
N13	C54	C55	N14	173.9°	90.0°
H67	N13	C54	C55	84.7°	90.0°
H67	N13	C54	C56	41.4°	90.0°
H67	N13	C54	H68	158.3°	90.0°
C55	C54	C56	H68	115.7°	90.0°
C55	C54	C56	O15	74.0°	90.0°
C55	C54	C56	C57	169.8°	90.0°
C55	C54	C56	H69	47.4°	90.0°
C54	C55	N14	C58	178.1°	90.0°
C54	C55	S4	C60	177.4°	90.0°
C55	C54	N13	C52	95.3°	90.0°
C54	C55	S4	N14	178.7°	90.0°
C54	C56	O15	C57	120.3°	90.0°
C54	C56	O15	H69	121.1°	90.0°
C54	C56	C57	H69	122.5°	90.0°
C54	C56	C57	H70	180.0°	90.0°
C54	C56	C57	H71	60.0°	90.0°
C54	C56	C57	H72	60.0°	90.0°
C54	C56	O15	C1	114.8°	90.0°
C56	C54	N13	C52	138.6°	90.0°
C56	C54	C55	S4	134.1°	90.0°
C56	C54	C55	N14	47.2°	90.0°
H68	C54	C56	O15	170.3°	90.0°
H68	C54	C56	C57	54.1°	90.0°
H68	C54	C56	H69	68.3°	90.0°
H68	C54	N13	C52	21.7°	90.0°
H68	C54	C55	S4	110.1°	90.0°
H68	C54	C55	N14	68.6°	90.0°
O15	C56	C57	H69	119.2°	90.0°
O15	C56	C57	H70	61.8°	90.0°
O15	C56	C57	H71	178.3°	90.0°
O15	C56	C57	H72	58.2°	90.0°
C56	C57	H70	H71	120.0°	90.0°
C56	C57	H70	H72	120.0°	90.0°
C56	C57	H71	H72	120.0°	90.0°
C57	C56	O15	C1	124.9°	90.0°
H69	C56	C57	H70	57.5°	90.0°
H69	C56	C57	H71	62.5°	90.0°
H69	C56	C57	H72	177.5°	90.0°
H69	C56	O15	C1	6.2°	90.0°
H70	C57	H71	H72	120.0°	90.0°
N14	C58	C59	C60	177.5°	90.0°
N14	C58	C60	S4	1.6°	90.0°
N14	C58	C60	H73	178.4°	90.0°
N14	C58	C59	C28	57.7°	90.0°
C58	N14	C55	S4	0.6°	90.0°
N14	C58	C59	N15	67.6°	90.0°
C59	C58	C60	S4	179.3°	90.0°
C59	C58	C60	H73	0.8°	90.0°
C58	C59	N15	C61	151.8°	90.0°
C58	C59	C28	N15	121.3°	90.0°
C59	C58	N14	C55	178.5°	90.0°
C58	C60	S4	H73	180.0°	90.0°
C60	C58	C59	C28	124.8°	90.0°
C58	C60	S4	C55	1.6°	90.0°
C60	C58	N14	C55	0.7°	90.0°
C60	C58	C59	N15	109.9°	90.0°
C60	S4	C55	N14	1.3°	90.0°
H73	C60	S4	C55	178.4°	90.0°
N15	C61	C62	C63	178.1°	90.0°
N15	C61	C63	H74	129.4°	90.0°
N15	C61	C63	H75	111.6°	90.0°
C61	N15	C59	C28	24.8°	90.0°
N15	C61	C63	C30	8.9°	90.0°
N15	C61	C62	S5	1.6°	90.0°
N15	C61	C62	N16	176.2°	90.0°
C62	C61	C63	H74	52.8°	90.0°
C62	C61	C63	H75	66.3°	90.0°
C61	C62	N16	C64	179.2°	90.0°
C61	C62	S5	C66	176.3°	90.0°
C62	C61	C63	C30	173.2°	90.0°
C62	C61	N15	C59	178.5°	90.0°
C61	C62	S5	N16	177.9°	90.0°
C61	C63	H74	H75	118.5°	90.0°
C61	C63	H74	C30	123.0°	90.0°
C61	C63	H75	C30	123.0°	90.0°
C63	C61	N15	C59	0.6°	90.0°
C63	C61	C62	S5	176.5°	90.0°
C63	C61	C62	N16	5.7°	90.0°
H74	C63	H75	C30	118.5°	90.0°
N16	C64	C65	C66	178.2°	90.0°
N16	C64	C65	O16	174.0°	90.0°
N16	C64	C66	S5	4.9°	90.0°
N16	C64	C66	H76	175.1°	90.0°
C64	N16	C62	S5	1.3°	90.0°
N16	C64	C65	N17	1.7°	90.0°
C64	C65	O16	N17	175.3°	90.0°
C65	C64	C66	S5	176.6°	90.0°
C65	C64	C66	H76	3.4°	90.0°
C64	C65	N17	C67	173.4°	90.0°
C64	C65	N17	H77	6.6°	90.0°
C65	C64	N16	C62	177.6°	90.0°
C66	C64	C65	O16	7.8°	90.0°
C64	C66	S5	H76	180.0°	90.0°
C64	C66	S5	C62	3.5°	90.0°
C66	C64	N16	C62	4.1°	90.0°
C66	C64	C65	N17	176.5°	90.0°
O16	C65	N17	C67	10.4°	90.0°
O16	C65	N17	H77	169.6°	90.0°
C66	S5	C62	N16	1.6°	90.0°
H76	C66	S5	C62	176.5°	90.0°
C67	N17	H77	C65	180.0°	90.0°
N17	C67	C68	C69	178.5°	90.0°
N17	C67	C68	H78	178.5°	90.0°
N17	C67	C68	H79	1.5°	90.0°
N17	C67	C69	O17	10.8°	90.0°
N17	C67	C69	N18	164.9°	90.0°
H77	N17	C67	C68	155.9°	90.0°
H77	N17	C67	C69	22.5°	90.0°
C67	C68	H78	H79	180.0°	90.0°
C68	C67	C69	O17	170.5°	90.0°
C68	C67	N17	C65	24.2°	90.0°
C68	C67	C69	N18	13.7°	90.0°
C69	C67	C68	H78	0.0°	90.0°
C69	C67	C68	H79	180.0°	90.0°
C67	C69	O17	N18	175.4°	90.0°
C67	C69	N18	C70	176.8°	90.0°
C67	C69	N18	H80	3.2°	90.0°
C69	C67	N17	C65	157.4°	90.0°
O17	C69	N18	C70	1.8°	90.0°
O17	C69	N18	H80	178.2°	90.0°
C70	N18	H80	C69	180.0°	90.0°
N18	C70	C71	C72	164.6°	90.0°
N18	C70	C71	H81	164.6°	90.0°
N18	C70	C71	H82	15.4°	90.0°
N18	C70	C72	O18	9.7°	90.0°
N18	C70	C72	N19	170.4°	90.0°
H80	N18	C70	C71	170.1°	90.0°
H80	N18	C70	C72	24.1°	90.0°
C70	C71	H81	H82	180.0°	90.0°
C71	C70	C72	O18	175.2°	90.0°
C71	C70	N18	C69	9.9°	90.0°
C71	C70	C72	N19	4.8°	90.0°
C72	C70	C71	H81	0.0°	90.0°
C72	C70	C71	H82	180.0°	90.0°
C70	C72	O18	N19	179.9°	90.0°
C70	C72	N19	H83	179.9°	90.0°
C70	C72	N19	H84	0.1°	90.0°
C72	C70	N18	C69	155.9°	90.0°
O18	C72	N19	H83	0.0°	90.0°
O18	C72	N19	H84	180.0°	90.0°
H83	N19	H84	C72	180.0°	90.0°
S1	C29	C28	C59	150.3°	90.0°
C59	C28	C30	C63	62.1°	90.0°
C59	C28	C29	N7	36.1°	90.0°
C59	C28	N6	C26	166.8°	90.0°

Release date:	2012-12-12
Last modified:	2023-09-20
Processing site:	PDBE