PRD_001216

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	1.53Å
C1	C3	sing	0.00Å	1.53Å
C1	H3	sing	0.00Å	1.10Å
C2	O1	doub	0.00Å	1.23Å
C3	H4	sing	0.00Å	1.10Å
C3	H5	sing	0.00Å	1.10Å
C3	H6	sing	0.00Å	1.10Å
N2	C4	sing	0.00Å	1.45Å
N2	H7	sing	0.00Å	1.00Å
C4	C5	sing	0.00Å	1.53Å
C4	H8	sing	0.00Å	1.10Å
C4	H9	sing	0.00Å	1.10Å
C5	O2	doub	0.00Å	1.23Å
N3	C6	sing	0.00Å	1.45Å
N3	H10	sing	0.00Å	1.00Å
C6	C7	sing	0.00Å	1.53Å
C6	C8	sing	0.00Å	1.53Å
C6	H11	sing	0.00Å	1.10Å
C7	O3	doub	0.00Å	1.23Å
C8	S1	sing	0.00Å	1.83Å
C8	H12	sing	0.00Å	1.10Å
C8	H13	sing	0.00Å	1.10Å
S1	H14	sing	0.00Å	1.30Å
N4	C9	sing	0.00Å	1.45Å
N4	H15	sing	0.00Å	1.00Å
C9	C10	sing	0.00Å	1.53Å
C9	C11	sing	0.00Å	1.53Å
C9	H16	sing	0.00Å	1.10Å
C10	O4	doub	0.00Å	1.23Å
C11	C12	sing	0.00Å	1.53Å
C11	H17	sing	0.00Å	1.10Å
C11	H18	sing	0.00Å	1.10Å
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	1.53Å
C13	H21	sing	0.00Å	1.10Å
C13	H22	sing	0.00Å	1.10Å
C14	N5	sing	0.00Å	1.48Å
C14	H23	sing	0.00Å	1.10Å
C14	H24	sing	0.00Å	1.10Å
N5	H25	sing	0.00Å	1.00Å
N5	H26	sing	0.00Å	1.00Å
N5	H27	sing	0.00Å	1.00Å
N6	C15	sing	0.00Å	1.45Å
N6	H28	sing	0.00Å	1.00Å
C15	C16	sing	0.00Å	1.53Å
C15	C17	sing	0.00Å	1.53Å
C15	H29	sing	0.00Å	1.10Å
C16	O5	doub	0.00Å	1.23Å
C17	C18	sing	0.00Å	1.53Å
C17	H30	sing	0.00Å	1.10Å
C17	H31	sing	0.00Å	1.10Å
C18	O6	doub	0.00Å	1.22Å
C18	N7	sing	0.00Å	1.33Å
N7	H32	sing	0.00Å	1.00Å
N7	H33	sing	0.00Å	1.00Å
N8	C19	sing	0.00Å	1.45Å
N8	H34	sing	0.00Å	1.00Å
C19	C20	sing	0.00Å	1.53Å
C19	C21	sing	0.00Å	1.53Å
C19	H35	sing	0.00Å	1.10Å
C20	O7	doub	0.00Å	1.23Å
C21	C22	sing	0.00Å	1.53Å
C21	H36	sing	0.00Å	1.10Å
C21	H37	sing	0.00Å	1.10Å
C22	C23	doub	0.00Å	1.36Å	Aromatic
C22	C24	sing	0.00Å	1.36Å	Aromatic
C23	C25	sing	0.00Å	1.42Å	Aromatic
C23	H38	sing	0.00Å	1.08Å
C24	C26	doub	0.00Å	1.42Å	Aromatic
C24	H39	sing	0.00Å	1.08Å
C25	C27	doub	0.00Å	1.36Å	Aromatic
C25	H40	sing	0.00Å	1.08Å
C26	C27	sing	0.00Å	1.36Å	Aromatic
C26	H41	sing	0.00Å	1.08Å
C27	H42	sing	0.00Å	1.08Å
N9	C28	sing	0.00Å	1.45Å
N9	H43	sing	0.00Å	1.00Å
C28	C29	sing	0.00Å	1.53Å
C28	C30	sing	0.00Å	1.53Å
C28	H44	sing	0.00Å	1.10Å
C29	O8	doub	0.00Å	1.23Å
C30	C31	sing	0.00Å	1.53Å
C30	H45	sing	0.00Å	1.10Å
C30	H46	sing	0.00Å	1.10Å
C31	C32	doub	0.00Å	1.36Å	Aromatic
C31	C33	sing	0.00Å	1.36Å	Aromatic
C32	C34	sing	0.00Å	1.42Å	Aromatic
C32	H47	sing	0.00Å	1.08Å
C33	C35	doub	0.00Å	1.42Å	Aromatic
C33	H48	sing	0.00Å	1.08Å
C34	C36	doub	0.00Å	1.36Å	Aromatic
C34	H49	sing	0.00Å	1.08Å
C35	C36	sing	0.00Å	1.36Å	Aromatic
C35	H50	sing	0.00Å	1.08Å
C36	H51	sing	0.00Å	1.08Å
N10	C37	sing	0.00Å	1.45Å
N10	H52	sing	0.00Å	1.00Å
C37	C38	sing	0.00Å	1.53Å
C37	C39	sing	0.00Å	1.53Å
C37	H53	sing	0.00Å	1.10Å
C38	O9	doub	0.00Å	1.23Å
C39	C40	sing	0.00Å	1.53Å
C39	H54	sing	0.00Å	1.10Å
C39	H55	sing	0.00Å	1.10Å
C40	C41	doub	0.00Å	1.34Å	Aromatic
C40	C42	sing	0.00Å	1.44Å	Aromatic
C41	N11	sing	0.00Å	1.38Å	Aromatic
C41	H56	sing	0.00Å	1.08Å
C42	C43	doub	0.00Å	1.38Å	Aromatic
C42	C44	sing	0.00Å	1.40Å	Aromatic
N11	C43	sing	0.00Å	1.39Å	Aromatic
N11	H57	sing	0.00Å	1.00Å
C43	C45	sing	0.00Å	1.40Å	Aromatic
C44	C46	doub	0.00Å	1.40Å	Aromatic
C44	H58	sing	0.00Å	1.08Å
C45	C47	doub	0.00Å	1.40Å	Aromatic
C45	H59	sing	0.00Å	1.08Å
C46	C47	sing	0.00Å	1.39Å	Aromatic
C46	H60	sing	0.00Å	1.08Å
C47	H61	sing	0.00Å	1.08Å
N12	C48	sing	0.00Å	1.45Å
N12	H62	sing	0.00Å	1.00Å
C48	C49	sing	0.00Å	1.53Å
C48	C50	sing	0.00Å	1.53Å
C48	H63	sing	0.00Å	1.10Å
C49	O10	doub	0.00Å	1.23Å
C50	C51	sing	0.00Å	1.53Å
C50	H64	sing	0.00Å	1.10Å
C50	H65	sing	0.00Å	1.10Å
C51	C52	sing	0.00Å	1.53Å
C51	H66	sing	0.00Å	1.10Å
C51	H67	sing	0.00Å	1.10Å
C52	C53	sing	0.00Å	1.53Å
C52	H68	sing	0.00Å	1.10Å
C52	H69	sing	0.00Å	1.10Å
C53	N13	sing	0.00Å	1.48Å
C53	H70	sing	0.00Å	1.10Å
C53	H71	sing	0.00Å	1.10Å
N13	H72	sing	0.00Å	1.00Å
N13	H73	sing	0.00Å	1.00Å
N13	H74	sing	0.00Å	1.00Å
N14	C54	sing	0.00Å	1.45Å
N14	H75	sing	0.00Å	1.00Å
C54	C55	sing	0.00Å	1.53Å
C54	C56	sing	0.00Å	1.53Å
C54	H76	sing	0.00Å	1.10Å
C55	O11	doub	0.00Å	1.23Å
C56	O12	sing	0.00Å	1.43Å
C56	C57	sing	0.00Å	1.53Å
C56	H77	sing	0.00Å	1.10Å
O12	H78	sing	0.00Å	0.95Å
C57	H79	sing	0.00Å	1.10Å
C57	H80	sing	0.00Å	1.10Å
C57	H81	sing	0.00Å	1.10Å
N15	C58	sing	0.00Å	1.45Å
N15	H82	sing	0.00Å	1.00Å
C58	C59	sing	0.00Å	1.53Å
C58	C60	sing	0.00Å	1.53Å
C58	H83	sing	0.00Å	1.10Å
C59	O13	doub	0.00Å	1.23Å
C60	C61	sing	0.00Å	1.53Å
C60	H84	sing	0.00Å	1.10Å
C60	H85	sing	0.00Å	1.10Å
C61	C62	doub	0.00Å	1.36Å	Aromatic
C61	C63	sing	0.00Å	1.36Å	Aromatic
C62	C64	sing	0.00Å	1.42Å	Aromatic
C62	H86	sing	0.00Å	1.08Å
C63	C65	doub	0.00Å	1.42Å	Aromatic
C63	H87	sing	0.00Å	1.08Å
C64	C66	doub	0.00Å	1.36Å	Aromatic
C64	H88	sing	0.00Å	1.08Å
C65	C66	sing	0.00Å	1.36Å	Aromatic
C65	H89	sing	0.00Å	1.08Å
C66	H90	sing	0.00Å	1.08Å
N16	C67	sing	0.00Å	1.45Å
N16	H91	sing	0.00Å	1.00Å
C67	C68	sing	0.00Å	1.53Å
C67	C69	sing	0.00Å	1.53Å
C67	H92	sing	0.00Å	1.10Å
C68	O14	doub	0.00Å	1.23Å
C69	O15	sing	0.00Å	1.42Å
C69	C70	sing	0.00Å	1.53Å
C69	H93	sing	0.00Å	1.10Å
O15	H94	sing	0.00Å	0.95Å
C70	H95	sing	0.00Å	1.10Å
C70	H96	sing	0.00Å	1.10Å
C70	H97	sing	0.00Å	1.10Å
N17	C71	sing	0.00Å	1.45Å
N17	H98	sing	0.00Å	1.00Å
C71	C72	sing	0.00Å	1.53Å
C71	C73	sing	0.00Å	1.53Å
C71	H99	sing	0.00Å	1.10Å
C72	O16	doub	0.00Å	1.23Å
C73	O17	sing	0.00Å	1.43Å
C73	H100	sing	0.00Å	1.10Å
C73	H101	sing	0.00Å	1.10Å
O17	H102	sing	0.00Å	0.95Å
N18	C74	sing	0.00Å	1.45Å
N18	H103	sing	0.00Å	1.00Å
C74	C75	sing	0.00Å	1.53Å
C74	C76	sing	0.00Å	1.53Å
C74	H104	sing	0.00Å	1.10Å
C75	O18	doub	0.00Å	1.23Å
C75	O19	sing	0.00Å	14.89Å
C76	S2	sing	0.00Å	1.83Å
C76	H105	sing	0.00Å	1.10Å
C76	H106	sing	0.00Å	1.10Å
S2	H107	sing	0.00Å	1.30Å
O19	H108	sing	0.00Å	0.00Å
C2	N2	sing	0.00Å	1.32Å
C5	N3	sing	0.00Å	1.32Å
C7	N4	sing	0.00Å	1.32Å
S1	S2	sing	0.00Å	2.03Å
C10	N6	sing	0.00Å	1.33Å
C16	N8	sing	0.00Å	1.32Å
C20	N9	sing	0.00Å	1.32Å
C29	N10	sing	0.00Å	1.32Å
C38	N12	sing	0.00Å	1.32Å
C49	N14	sing	0.00Å	1.32Å
C55	N15	sing	0.00Å	1.32Å
C59	N16	sing	0.00Å	1.32Å
C68	N17	sing	0.00Å	1.32Å
C72	N18	sing	0.00Å	1.32Å

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	109.3°	90.0°
N1	C1	C3	109.4°	90.0°
N1	C1	H3	109.2°	90.0°
H1	N1	H2	109.5°	90.0°
C2	C1	C3	112.4°	90.0°
C2	C1	H3	108.2°	90.0°
C1	C2	O1	120.5°	90.0°
C1	C2	N2	115.0°	90.0°
C3	C1	H3	108.2°	90.0°
C1	C3	H4	109.5°	90.0°
C1	C3	H5	109.5°	90.0°
C1	C3	H6	109.5°	90.0°
O1	C2	N2	124.5°	90.0°
H4	C3	H5	109.4°	90.0°
H4	C3	H6	109.5°	90.0°
H5	C3	H6	109.5°	90.0°
C4	N2	H7	119.5°	90.0°
N2	C4	C5	111.0°	90.0°
N2	C4	H8	109.1°	90.0°
N2	C4	H9	109.1°	90.0°
C4	N2	C2	121.0°	90.0°
H7	N2	C2	119.5°	90.0°
C5	C4	H8	109.1°	90.0°
C5	C4	H9	109.1°	90.0°
C4	C5	O2	120.4°	90.0°
C4	C5	N3	115.0°	90.0°
H8	C4	H9	109.5°	90.0°
O2	C5	N3	124.6°	90.0°
C6	N3	H10	119.5°	90.0°
N3	C6	C7	108.3°	90.0°
N3	C6	C8	111.7°	90.0°
N3	C6	H11	108.9°	90.0°
C6	N3	C5	121.0°	90.0°
H10	N3	C5	119.5°	90.0°
C7	C6	C8	111.9°	90.0°
C7	C6	H11	107.9°	90.0°
C6	C7	O3	120.4°	90.0°
C6	C7	N4	115.0°	90.0°
C8	C6	H11	107.9°	90.0°
C6	C8	S1	114.8°	90.0°
C6	C8	H12	108.1°	90.0°
C6	C8	H13	108.2°	90.0°
O3	C7	N4	124.5°	90.0°
S1	C8	H12	108.1°	90.0°
S1	C8	H13	108.1°	90.0°
C8	S1	H14	110.9°	90.0°
C8	S1	S2	103.8°	90.0°
H12	C8	H13	109.5°	90.0°
H14	S1	S2	110.9°	90.0°
C9	N4	H15	119.5°	90.0°
N4	C9	C10	109.3°	90.0°
N4	C9	C11	110.5°	90.0°
N4	C9	H16	108.3°	90.0°
C9	N4	C7	121.0°	90.0°
H15	N4	C7	119.5°	90.0°
C10	C9	C11	113.7°	90.0°
C10	C9	H16	107.4°	90.0°
C9	C10	O4	120.5°	90.0°
C9	C10	N6	115.0°	90.0°
C11	C9	H16	107.4°	90.0°
C9	C11	C12	111.0°	90.0°
C9	C11	H17	109.1°	90.0°
C9	C11	H18	109.1°	90.0°
O4	C10	N6	124.5°	90.0°
C12	C11	H17	109.1°	90.0°
C12	C11	H18	109.1°	90.0°
C11	C12	C13	111.0°	90.0°
C11	C12	H19	109.1°	90.0°
C11	C12	H20	109.1°	90.0°
H17	C11	H18	109.5°	90.0°
C13	C12	H19	109.1°	90.0°
C13	C12	H20	109.1°	90.0°
C12	C13	C14	111.0°	90.0°
C12	C13	H21	109.1°	90.0°
C12	C13	H22	109.1°	90.0°
H19	C12	H20	109.5°	90.0°
C14	C13	H21	109.1°	90.0°
C14	C13	H22	109.1°	90.0°
C13	C14	N5	110.5°	90.0°
C13	C14	H23	109.2°	90.0°
C13	C14	H24	109.2°	90.0°
H21	C13	H22	109.5°	90.0°
N5	C14	H23	109.2°	90.0°
N5	C14	H24	109.2°	90.0°
C14	N5	H25	109.5°	90.0°
C14	N5	H26	109.5°	90.0°
C14	N5	H27	109.5°	90.0°
H23	C14	H24	109.5°	90.0°
H25	N5	H26	109.5°	90.0°
H25	N5	H27	109.5°	90.0°
H26	N5	H27	109.5°	90.0°
C15	N6	H28	119.5°	90.0°
N6	C15	C16	109.3°	90.0°
N6	C15	C17	111.1°	90.0°
N6	C15	H29	110.2°	90.0°
C15	N6	C10	121.0°	90.0°
H28	N6	C10	119.5°	90.0°
C16	C15	C17	108.0°	90.0°
C16	C15	H29	109.1°	90.0°
C15	C16	O5	120.6°	90.0°
C15	C16	N8	114.9°	90.0°
C17	C15	H29	109.1°	90.0°
C15	C17	C18	111.0°	90.0°
C15	C17	H30	109.1°	90.0°
C15	C17	H31	109.1°	90.0°
O5	C16	N8	124.5°	90.0°
C18	C17	H30	109.1°	90.0°
C18	C17	H31	109.1°	90.0°
C17	C18	O6	122.0°	90.0°
C17	C18	N7	114.0°	90.0°
H30	C17	H31	109.5°	90.0°
O6	C18	N7	124.0°	90.0°
C18	N7	H32	120.0°	90.0°
C18	N7	H33	120.0°	90.0°
H32	N7	H33	120.0°	90.0°
C19	N8	H34	119.5°	90.0°
N8	C19	C20	111.0°	90.0°
N8	C19	C21	107.0°	90.0°
N8	C19	H35	110.7°	90.0°
C19	N8	C16	121.0°	90.0°
H34	N8	C16	119.5°	90.0°
C20	C19	C21	109.0°	90.0°
C20	C19	H35	109.6°	90.0°
C19	C20	O7	120.5°	90.0°
C19	C20	N9	115.0°	90.0°
C21	C19	H35	109.6°	90.0°
C19	C21	C22	114.0°	90.0°
C19	C21	H36	108.3°	90.0°
C19	C21	H37	108.3°	90.0°
O7	C20	N9	124.5°	90.0°
C22	C21	H36	108.3°	90.0°
C22	C21	H37	108.3°	90.0°
C21	C22	C23	120.1°	90.0°
C21	C22	C24	119.9°	90.0°
H36	C21	H37	109.5°	90.0°
C23	C22	C24	120.0°	90.0°
C22	C23	C25	120.0°	90.0°
C22	C23	H38	120.0°	90.0°
C22	C24	C26	120.0°	90.0°
C22	C24	H39	120.0°	90.0°
C25	C23	H38	120.0°	90.0°
C23	C25	C27	120.1°	90.0°
C23	C25	H40	119.9°	90.0°
C26	C24	H39	120.0°	90.0°
C24	C26	C27	120.0°	90.0°
C24	C26	H41	120.0°	90.0°
C27	C25	H40	120.0°	90.0°
C25	C27	C26	120.0°	90.0°
C25	C27	H42	120.1°	90.0°
C27	C26	H41	120.0°	90.0°
C26	C27	H42	120.0°	90.0°
C28	N9	H43	119.5°	90.0°
N9	C28	C29	111.0°	90.0°
N9	C28	C30	107.0°	90.0°
N9	C28	H44	110.6°	90.0°
C28	N9	C20	121.0°	90.0°
H43	N9	C20	119.5°	90.0°
C29	C28	C30	109.1°	90.0°
C29	C28	H44	109.6°	90.0°
C28	C29	O8	120.5°	90.0°
C28	C29	N10	115.0°	90.0°
C30	C28	H44	109.5°	90.0°
C28	C30	C31	114.1°	90.0°
C28	C30	H45	108.3°	90.0°
C28	C30	H46	108.3°	90.0°
O8	C29	N10	124.5°	90.0°
C31	C30	H45	108.3°	90.0°
C31	C30	H46	108.3°	90.0°
C30	C31	C32	120.0°	90.0°
C30	C31	C33	120.0°	90.0°
H45	C30	H46	109.5°	90.0°
C32	C31	C33	120.0°	90.0°
C31	C32	C34	120.0°	90.0°
C31	C32	H47	120.0°	90.0°
C31	C33	C35	120.0°	90.0°
C31	C33	H48	120.0°	90.0°
C34	C32	H47	120.0°	90.0°
C32	C34	C36	120.0°	90.0°
C32	C34	H49	120.0°	90.0°
C35	C33	H48	120.0°	90.0°
C33	C35	C36	120.0°	90.0°
C33	C35	H50	120.0°	90.0°
C36	C34	H49	120.0°	90.0°
C34	C36	C35	120.0°	90.0°
C34	C36	H51	120.0°	90.0°
C36	C35	H50	120.0°	90.0°
C35	C36	H51	120.0°	90.0°
C37	N10	H52	119.5°	90.0°
N10	C37	C38	108.0°	90.0°
N10	C37	C39	111.0°	90.0°
N10	C37	H53	108.9°	90.0°
C37	N10	C29	121.0°	90.0°
H52	N10	C29	119.5°	90.0°
C38	C37	C39	113.0°	90.0°
C38	C37	H53	107.9°	90.0°
C37	C38	O9	120.5°	90.0°
C37	C38	N12	115.0°	90.0°
C39	C37	H53	107.9°	90.0°
C37	C39	C40	114.0°	90.0°
C37	C39	H54	108.3°	90.0°
C37	C39	H55	108.3°	90.0°
O9	C38	N12	124.5°	90.0°
C40	C39	H54	108.3°	90.0°
C40	C39	H55	108.3°	90.0°
C39	C40	C41	128.0°	90.0°
C39	C40	C42	126.5°	90.0°
H54	C39	H55	109.5°	90.0°
C41	C40	C42	105.5°	90.0°
C40	C41	N11	111.5°	90.0°
C40	C41	H56	124.3°	90.0°
C40	C42	C43	108.2°	90.0°
C40	C42	C44	130.4°	90.0°
N11	C41	H56	124.2°	90.0°
C41	N11	C43	107.4°	90.0°
C41	N11	H57	126.3°	90.0°
C43	C42	C44	121.4°	90.0°
C42	C43	N11	107.4°	90.0°
C42	C43	C45	123.2°	90.0°
C42	C44	C46	114.7°	90.0°
C42	C44	H58	122.6°	90.0°
C43	N11	H57	126.3°	90.0°
N11	C43	C45	129.4°	90.0°
C43	C45	C47	116.4°	90.0°
C43	C45	H59	121.8°	90.0°
C46	C44	H58	122.7°	90.0°
C44	C46	C47	124.7°	90.0°
C44	C46	H60	117.7°	90.0°
C47	C45	H59	121.8°	90.0°
C45	C47	C46	119.6°	90.0°
C45	C47	H61	120.2°	90.0°
C47	C46	H60	117.7°	90.0°
C46	C47	H61	120.2°	90.0°
C48	N12	H62	119.5°	90.0°
N12	C48	C49	109.3°	90.0°
N12	C48	C50	110.5°	90.0°
N12	C48	H63	108.3°	90.0°
C48	N12	C38	121.0°	90.0°
H62	N12	C38	119.5°	90.0°
C49	C48	C50	113.7°	90.0°
C49	C48	H63	107.4°	90.0°
C48	C49	O10	120.4°	90.0°
C48	C49	N14	115.0°	90.0°
C50	C48	H63	107.4°	90.0°
C48	C50	C51	111.0°	90.0°
C48	C50	H64	109.1°	90.0°
C48	C50	H65	109.1°	90.0°
O10	C49	N14	124.6°	90.0°
C51	C50	H64	109.1°	90.0°
C51	C50	H65	109.1°	90.0°
C50	C51	C52	111.1°	90.0°
C50	C51	H66	109.0°	90.0°
C50	C51	H67	109.0°	90.0°
H64	C50	H65	109.4°	90.0°
C52	C51	H66	109.1°	90.0°
C52	C51	H67	109.1°	90.0°
C51	C52	C53	111.0°	90.0°
C51	C52	H68	109.1°	90.0°
C51	C52	H69	109.1°	90.0°
H66	C51	H67	109.5°	90.0°
C53	C52	H68	109.1°	90.0°
C53	C52	H69	109.1°	90.0°
C52	C53	N13	110.5°	90.0°
C52	C53	H70	109.2°	90.0°
C52	C53	H71	109.2°	90.0°
H68	C52	H69	109.4°	90.0°
N13	C53	H70	109.2°	90.0°
N13	C53	H71	109.2°	90.0°
C53	N13	H72	109.5°	90.0°
C53	N13	H73	109.5°	90.0°
C53	N13	H74	109.4°	90.0°
H70	C53	H71	109.5°	90.0°
H72	N13	H73	109.4°	90.0°
H72	N13	H74	109.5°	90.0°
H73	N13	H74	109.5°	90.0°
C54	N14	H75	119.5°	90.0°
N14	C54	C55	110.4°	90.0°
N14	C54	C56	108.0°	90.0°
N14	C54	H76	109.0°	90.0°
C54	N14	C49	121.0°	90.0°
H75	N14	C49	119.5°	90.0°
C55	C54	C56	113.3°	90.0°
C55	C54	H76	108.0°	90.0°
C54	C55	O11	120.5°	90.0°
C54	C55	N15	115.0°	90.0°
C56	C54	H76	108.0°	90.0°
C54	C56	O12	104.1°	90.0°
C54	C56	C57	112.5°	90.0°
C54	C56	H77	111.4°	90.0°
O11	C55	N15	124.5°	90.0°
O12	C56	C57	104.1°	90.0°
O12	C56	H77	113.0°	90.0°
C56	O12	H78	109.5°	90.0°
C57	C56	H77	111.3°	90.0°
C56	C57	H79	109.5°	90.0°
C56	C57	H80	109.4°	90.0°
C56	C57	H81	109.4°	90.0°
H79	C57	H80	109.5°	90.0°
H79	C57	H81	109.5°	90.0°
H80	C57	H81	109.5°	90.0°
C58	N15	H82	119.5°	90.0°
N15	C58	C59	111.0°	90.0°
N15	C58	C60	107.0°	90.0°
N15	C58	H83	110.7°	90.0°
C58	N15	C55	121.0°	90.0°
H82	N15	C55	119.5°	90.0°
C59	C58	C60	109.0°	90.0°
C59	C58	H83	109.6°	90.0°
C58	C59	O13	120.5°	90.0°
C58	C59	N16	114.9°	90.0°
C60	C58	H83	109.6°	90.0°
C58	C60	C61	114.0°	90.0°
C58	C60	H84	108.4°	90.0°
C58	C60	H85	108.3°	90.0°
O13	C59	N16	124.5°	90.0°
C61	C60	H84	108.3°	90.0°
C61	C60	H85	108.4°	90.0°
C60	C61	C62	120.0°	90.0°
C60	C61	C63	120.0°	90.0°
H84	C60	H85	109.5°	90.0°
C62	C61	C63	120.0°	90.0°
C61	C62	C64	120.0°	90.0°
C61	C62	H86	120.0°	90.0°
C61	C63	C65	120.0°	90.0°
C61	C63	H87	120.0°	90.0°
C64	C62	H86	120.0°	90.0°
C62	C64	C66	120.0°	90.0°
C62	C64	H88	120.0°	90.0°
C65	C63	H87	120.0°	90.0°
C63	C65	C66	120.0°	90.0°
C63	C65	H89	120.0°	90.0°
C66	C64	H88	120.0°	90.0°
C64	C66	C65	120.0°	90.0°
C64	C66	H90	120.0°	90.0°
C66	C65	H89	120.0°	90.0°
C65	C66	H90	120.0°	90.0°
C67	N16	H91	119.5°	90.0°
N16	C67	C68	110.3°	90.0°
N16	C67	C69	108.1°	90.0°
N16	C67	H92	109.0°	90.0°
C67	N16	C59	121.0°	90.0°
H91	N16	C59	119.5°	90.0°
C68	C67	C69	113.4°	90.0°
C68	C67	H92	108.0°	90.0°
C67	C68	O14	120.5°	90.0°
C67	C68	N17	115.0°	90.0°
C69	C67	H92	108.0°	90.0°
C67	C69	O15	104.1°	90.0°
C67	C69	C70	112.5°	90.0°
C67	C69	H93	111.4°	90.0°
O14	C68	N17	124.6°	90.0°
O15	C69	C70	104.1°	90.0°
O15	C69	H93	113.0°	90.0°
C69	O15	H94	109.5°	90.0°
C70	C69	H93	111.3°	90.0°
C69	C70	H95	109.5°	90.0°
C69	C70	H96	109.5°	90.0°
C69	C70	H97	109.4°	90.0°
H95	C70	H96	109.5°	90.0°
H95	C70	H97	109.5°	90.0°
H96	C70	H97	109.5°	90.0°
C71	N17	H98	119.5°	90.0°
N17	C71	C72	110.0°	90.0°
N17	C71	C73	111.1°	90.0°
N17	C71	H99	109.1°	90.0°
C71	N17	C68	121.0°	90.0°
H98	N17	C68	119.5°	90.0°
C72	C71	C73	110.3°	90.0°
C72	C71	H99	108.1°	90.0°
C71	C72	O16	120.5°	90.0°
C71	C72	N18	115.0°	90.0°
C73	C71	H99	108.2°	90.0°
C71	C73	O17	112.0°	90.0°
C71	C73	H100	108.8°	90.0°
C71	C73	H101	108.8°	90.0°
O16	C72	N18	124.5°	90.0°
O17	C73	H100	108.8°	90.0°
O17	C73	H101	108.8°	90.0°
C73	O17	H102	109.5°	90.0°
H100	C73	H101	109.5°	90.0°
C74	N18	H103	119.5°	90.0°
N18	C74	C75	108.3°	90.0°
N18	C74	C76	111.7°	90.0°
N18	C74	H104	108.9°	90.0°
C74	N18	C72	121.0°	90.0°
H103	N18	C72	119.5°	90.0°
C75	C74	C76	111.9°	90.0°
C75	C74	H104	107.9°	90.0°
C74	C75	O18	120.5°	90.0°
C74	C75	O19	21.5°	90.0°
C76	C74	H104	108.0°	90.0°
C74	C76	S2	114.9°	90.0°
C74	C76	H105	108.1°	90.0°
C74	C76	H106	108.1°	90.0°
O18	C75	O19	99.1°	90.0°
C75	O19	H108	90.0°	90.0°
S2	C76	H105	108.1°	90.0°
S2	C76	H106	108.1°	90.0°
C76	S2	H107	111.3°	90.0°
C76	S2	S1	102.2°	90.0°
H105	C76	H106	109.5°	90.0°
H107	S2	S1	111.3°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	H1	H2	120.1°	90.0°
N1	C1	C2	C3	121.7°	90.0°
N1	C1	C2	H3	118.8°	90.0°
N1	C1	C3	H3	118.9°	90.0°
N1	C1	C2	O1	155.9°	90.0°
N1	C1	C3	H4	180.0°	90.0°
N1	C1	C3	H5	60.0°	90.0°
N1	C1	C3	H6	60.0°	90.0°
N1	C1	C2	N2	24.2°	90.0°
H1	N1	C1	C2	180.0°	90.0°
H1	N1	C1	C3	56.4°	90.0°
H1	N1	C1	H3	61.9°	90.0°
H2	N1	C1	C2	60.0°	90.0°
H2	N1	C1	C3	176.5°	90.0°
H2	N1	C1	H3	58.2°	90.0°
C2	C1	C3	H3	119.4°	90.0°
C1	C2	O1	N2	180.0°	90.0°
C2	C1	C3	H4	58.4°	90.0°
C2	C1	C3	H5	178.3°	90.0°
C2	C1	C3	H6	61.7°	90.0°
C1	C2	N2	C4	180.0°	90.0°
C1	C2	N2	H7	0.0°	90.0°
C3	C1	C2	O1	82.4°	90.0°
C1	C3	H4	H5	120.0°	90.0°
C1	C3	H4	H6	120.0°	90.0°
C1	C3	H5	H6	120.0°	90.0°
C3	C1	C2	N2	97.6°	90.0°
H3	C1	C2	O1	37.1°	90.0°
H3	C1	C3	H4	61.1°	90.0°
H3	C1	C3	H5	58.9°	90.0°
H3	C1	C3	H6	178.9°	90.0°
H3	C1	C2	N2	143.0°	90.0°
O1	C2	N2	C4	0.0°	90.0°
O1	C2	N2	H7	180.0°	90.0°
H4	C3	H5	H6	120.0°	90.0°
C4	N2	H7	C2	180.0°	90.0°
N2	C4	C5	H8	120.2°	90.0°
N2	C4	C5	H9	120.3°	90.0°
N2	C4	H8	H9	119.3°	90.0°
N2	C4	C5	O2	32.6°	90.0°
N2	C4	C5	N3	147.5°	90.0°
H7	N2	C4	C5	85.6°	90.0°
H7	N2	C4	H8	154.2°	90.0°
H7	N2	C4	H9	34.7°	90.0°
C5	C4	H8	H9	119.3°	90.0°
C4	C5	O2	N3	179.9°	90.0°
C4	C5	N3	C6	180.0°	90.0°
C4	C5	N3	H10	0.0°	90.0°
C5	C4	N2	C2	94.4°	90.0°
H8	C4	C5	O2	152.8°	90.0°
H8	C4	N2	C2	25.8°	90.0°
H8	C4	C5	N3	27.3°	90.0°
H9	C4	C5	O2	87.7°	90.0°
H9	C4	N2	C2	145.4°	90.0°
H9	C4	C5	N3	92.3°	90.0°
O2	C5	N3	C6	0.0°	90.0°
O2	C5	N3	H10	179.9°	90.0°
C6	N3	H10	C5	180.0°	90.0°
N3	C6	C7	C8	123.6°	90.0°
N3	C6	C7	H11	117.8°	90.0°
N3	C6	C8	H11	119.7°	90.0°
N3	C6	C7	O3	71.9°	90.0°
N3	C6	C8	S1	57.2°	90.0°
N3	C6	C8	H12	63.6°	90.0°
N3	C6	C8	H13	178.0°	90.0°
N3	C6	C7	N4	108.2°	90.0°
H10	N3	C6	C7	116.7°	90.0°
H10	N3	C6	C8	119.6°	90.0°
H10	N3	C6	H11	0.4°	90.0°
C7	C6	C8	H11	118.6°	90.0°
C6	C7	O3	N4	179.9°	90.0°
C7	C6	C8	S1	178.9°	90.0°
C7	C6	C8	H12	58.1°	90.0°
C7	C6	C8	H13	60.4°	90.0°
C6	C7	N4	C9	180.0°	90.0°
C6	C7	N4	H15	0.0°	90.0°
C7	C6	N3	C5	63.3°	90.0°
C8	C6	C7	O3	51.7°	90.0°
C6	C8	S1	H12	120.8°	90.0°
C6	C8	S1	H13	120.8°	90.0°
C6	C8	H12	H13	117.6°	90.0°
C6	C8	S1	H14	89.1°	90.0°
C8	C6	N3	C5	60.4°	90.0°
C8	C6	C7	N4	128.2°	90.0°
C6	C8	S1	S2	30.0°	90.0°
H11	C6	C7	O3	170.3°	90.0°
H11	C6	C8	S1	62.5°	90.0°
H11	C6	C8	H12	176.7°	90.0°
H11	C6	C8	H13	58.2°	90.0°
H11	C6	N3	C5	179.6°	90.0°
H11	C6	C7	N4	9.6°	90.0°
O3	C7	N4	C9	0.1°	90.0°
O3	C7	N4	H15	179.9°	90.0°
S1	C8	H12	H13	117.6°	90.0°
C8	S1	H14	S2	114.7°	90.0°
C8	S1	S2	C76	59.2°	90.0°
C8	S1	S2	H107	178.0°	90.0°
H12	C8	S1	H14	31.7°	90.0°
H12	C8	S1	S2	150.8°	90.0°
H13	C8	S1	H14	150.1°	90.0°
H13	C8	S1	S2	90.8°	90.0°
H14	S1	S2	C76	178.3°	90.0°
H14	S1	S2	H107	62.9°	90.0°
C9	N4	H15	C7	180.0°	90.0°
N4	C9	C10	C11	124.0°	90.0°
N4	C9	C10	H16	117.3°	90.0°
N4	C9	C11	H16	118.0°	90.0°
N4	C9	C10	O4	78.9°	90.0°
N4	C9	C11	C12	68.5°	90.0°
N4	C9	C11	H17	171.3°	90.0°
N4	C9	C11	H18	51.7°	90.0°
N4	C9	C10	N6	101.2°	90.0°
H15	N4	C9	C10	50.5°	90.0°
H15	N4	C9	C11	75.4°	90.0°
H15	N4	C9	H16	167.2°	90.0°
C10	C9	C11	H16	118.7°	90.0°
C9	C10	O4	N6	179.9°	90.0°
C10	C9	C11	C12	54.9°	90.0°
C10	C9	C11	H17	65.3°	90.0°
C10	C9	C11	H18	175.1°	90.0°
C9	C10	N6	C15	180.0°	90.0°
C9	C10	N6	H28	0.0°	90.0°
C10	C9	N4	C7	129.5°	90.0°
C11	C9	C10	O4	45.1°	90.0°
C9	C11	C12	H17	120.2°	90.0°
C9	C11	C12	H18	120.2°	90.0°
C9	C11	H17	H18	119.3°	90.0°
C9	C11	C12	C13	144.5°	90.0°
C9	C11	C12	H19	24.3°	90.0°
C9	C11	C12	H20	95.3°	90.0°
C11	C9	N4	C7	104.6°	90.0°
C11	C9	C10	N6	134.8°	90.0°
H16	C9	C10	O4	163.8°	90.0°
H16	C9	C11	C12	173.6°	90.0°
H16	C9	C11	H17	53.3°	90.0°
H16	C9	C11	H18	66.2°	90.0°
H16	C9	N4	C7	12.8°	90.0°
H16	C9	C10	N6	16.1°	90.0°
O4	C10	N6	C15	0.1°	90.0°
O4	C10	N6	H28	179.9°	90.0°
C12	C11	H17	H18	119.3°	90.0°
C11	C12	C13	H19	120.2°	90.0°
C11	C12	C13	H20	120.2°	90.0°
C11	C12	H19	H20	119.3°	90.0°
C11	C12	C13	C14	176.7°	90.0°
C11	C12	C13	H21	56.5°	90.0°
C11	C12	C13	H22	63.0°	90.0°
H17	C11	C12	C13	95.3°	90.0°
H17	C11	C12	H19	144.5°	90.0°
H17	C11	C12	H20	25.0°	90.0°
H18	C11	C12	C13	24.3°	90.0°
H18	C11	C12	H19	96.0°	90.0°
H18	C11	C12	H20	144.5°	90.0°
C13	C12	H19	H20	119.3°	90.0°
C12	C13	C14	H21	120.2°	90.0°
C12	C13	C14	H22	120.2°	90.0°
C12	C13	H21	H22	119.3°	90.0°
C12	C13	C14	N5	131.5°	90.0°
C12	C13	C14	H23	11.4°	90.0°
C12	C13	C14	H24	108.4°	90.0°
H19	C12	C13	C14	63.0°	90.0°
H19	C12	C13	H21	176.7°	90.0°
H19	C12	C13	H22	57.2°	90.0°
H20	C12	C13	C14	56.5°	90.0°
H20	C12	C13	H21	63.7°	90.0°
H20	C12	C13	H22	176.8°	90.0°
C14	C13	H21	H22	119.3°	90.0°
C13	C14	N5	H23	120.1°	90.0°
C13	C14	N5	H24	120.2°	90.0°
C13	C14	H23	H24	119.5°	90.0°
C13	C14	N5	H25	180.0°	90.0°
C13	C14	N5	H26	60.0°	90.0°
C13	C14	N5	H27	60.0°	90.0°
H21	C13	C14	N5	108.3°	90.0°
H21	C13	C14	H23	131.6°	90.0°
H21	C13	C14	H24	11.9°	90.0°
H22	C13	C14	N5	11.3°	90.0°
H22	C13	C14	H23	108.9°	90.0°
H22	C13	C14	H24	131.4°	90.0°
N5	C14	H23	H24	119.5°	90.0°
C14	N5	H25	H26	120.0°	90.0°
C14	N5	H25	H27	120.0°	90.0°
C14	N5	H26	H27	120.0°	90.0°
H23	C14	N5	H25	59.9°	90.0°
H23	C14	N5	H26	179.9°	90.0°
H23	C14	N5	H27	60.1°	90.0°
H24	C14	N5	H25	59.8°	90.0°
H24	C14	N5	H26	60.2°	90.0°
H24	C14	N5	H27	179.8°	90.0°
H25	N5	H26	H27	120.0°	90.0°
C15	N6	H28	C10	180.0°	90.0°
N6	C15	C16	C17	120.9°	90.0°
N6	C15	C16	H29	120.5°	90.0°
N6	C15	C17	H29	121.7°	90.0°
N6	C15	C16	O5	26.9°	90.0°
N6	C15	C17	C18	60.1°	90.0°
N6	C15	C17	H30	179.7°	90.0°
N6	C15	C17	H31	60.1°	90.0°
N6	C15	C16	N8	153.1°	90.0°
H28	N6	C15	C16	135.1°	90.0°
H28	N6	C15	C17	16.1°	90.0°
H28	N6	C15	H29	105.0°	90.0°
C16	C15	C17	H29	118.5°	90.0°
C15	C16	O5	N8	180.0°	90.0°
C16	C15	C17	C18	59.7°	90.0°
C16	C15	C17	H30	60.5°	90.0°
C16	C15	C17	H31	179.9°	90.0°
C15	C16	N8	C19	180.0°	90.0°
C15	C16	N8	H34	0.0°	90.0°
C16	C15	N6	C10	44.9°	90.0°
C17	C15	C16	O5	94.1°	90.0°
C15	C17	C18	H30	120.2°	90.0°
C15	C17	C18	H31	120.3°	90.0°
C15	C17	H30	H31	119.3°	90.0°
C15	C17	C18	O6	24.0°	90.0°
C15	C17	C18	N7	156.1°	90.0°
C17	C15	N6	C10	163.9°	90.0°
C17	C15	C16	N8	86.0°	90.0°
H29	C15	C16	O5	147.4°	90.0°
H29	C15	C17	C18	178.2°	90.0°
H29	C15	C17	H30	58.0°	90.0°
H29	C15	C17	H31	61.5°	90.0°
H29	C15	N6	C10	75.0°	90.0°
H29	C15	C16	N8	32.6°	90.0°
O5	C16	N8	C19	0.0°	90.0°
O5	C16	N8	H34	180.0°	90.0°
C18	C17	H30	H31	119.3°	90.0°
C17	C18	O6	N7	179.9°	90.0°
C17	C18	N7	H32	179.9°	90.0°
C17	C18	N7	H33	0.1°	90.0°
H30	C17	C18	O6	144.3°	90.0°
H30	C17	C18	N7	35.8°	90.0°
H31	C17	C18	O6	96.2°	90.0°
H31	C17	C18	N7	83.7°	90.0°
O6	C18	N7	H32	0.0°	90.0°
O6	C18	N7	H33	180.0°	90.0°
C18	N7	H32	H33	180.0°	90.0°
C19	N8	H34	C16	180.0°	90.0°
N8	C19	C20	C21	117.6°	90.0°
N8	C19	C20	H35	122.5°	90.0°
N8	C19	C21	H35	120.1°	90.0°
N8	C19	C20	O7	5.1°	90.0°
N8	C19	C21	C22	144.3°	90.0°
N8	C19	C21	H36	23.7°	90.0°
N8	C19	C21	H37	95.0°	90.0°
N8	C19	C20	N9	174.8°	90.0°
H34	N8	C19	C20	106.6°	90.0°
H34	N8	C19	C21	134.7°	90.0°
H34	N8	C19	H35	15.3°	90.0°
C20	C19	C21	H35	119.9°	90.0°
C19	C20	O7	N9	179.9°	90.0°
C20	C19	C21	C22	95.6°	90.0°
C20	C19	C21	H36	143.8°	90.0°
C20	C19	C21	H37	25.1°	90.0°
C19	C20	N9	C28	180.0°	90.0°
C19	C20	N9	H43	0.0°	90.0°
C20	C19	N8	C16	73.4°	90.0°
C21	C19	C20	O7	112.5°	90.0°
C19	C21	C22	H36	120.6°	90.0°
C19	C21	C22	H37	120.6°	90.0°
C19	C21	H36	H37	117.9°	90.0°
C19	C21	C22	C23	55.6°	90.0°
C19	C21	C22	C24	124.3°	90.0°
C21	C19	N8	C16	45.3°	90.0°
C21	C19	C20	N9	67.6°	90.0°
H35	C19	C20	O7	127.7°	90.0°
H35	C19	C21	C22	24.3°	90.0°
H35	C19	C21	H36	96.4°	90.0°
H35	C19	C21	H37	144.9°	90.0°
H35	C19	N8	C16	164.7°	90.0°
H35	C19	C20	N9	52.2°	90.0°
O7	C20	N9	C28	0.1°	90.0°
O7	C20	N9	H43	179.9°	90.0°
C22	C21	H36	H37	118.0°	90.0°
C21	C22	C23	C24	180.0°	90.0°
C21	C22	C23	C25	180.0°	90.0°
C21	C22	C23	H38	0.0°	90.0°
C21	C22	C24	C26	180.0°	90.0°
C21	C22	C24	H39	0.0°	90.0°
H36	C21	C22	C23	65.0°	90.0°
H36	C21	C22	C24	115.0°	90.0°
H37	C21	C22	C23	176.3°	90.0°
H37	C21	C22	C24	3.7°	90.0°
C22	C23	C25	H38	180.0°	90.0°
C23	C22	C24	C26	0.0°	90.0°
C23	C22	C24	H39	179.9°	90.0°
C22	C23	C25	C27	0.0°	90.0°
C22	C23	C25	H40	180.0°	90.0°
C24	C22	C23	C25	0.1°	90.0°
C24	C22	C23	H38	179.9°	90.0°
C22	C24	C26	H39	180.0°	90.0°
C22	C24	C26	C27	0.0°	90.0°
C22	C24	C26	H41	180.0°	90.0°
C23	C25	C27	H40	180.0°	90.0°
C23	C25	C27	C26	0.0°	90.0°
C23	C25	C27	H42	180.0°	90.0°
H38	C23	C25	C27	180.0°	90.0°
H38	C23	C25	H40	0.0°	90.0°
C24	C26	C27	C25	0.1°	90.0°
C24	C26	C27	H41	180.0°	90.0°
C24	C26	C27	H42	179.9°	90.0°
H39	C24	C26	C27	180.0°	90.0°
H39	C24	C26	H41	0.0°	90.0°
C25	C27	C26	H42	180.0°	90.0°
C25	C27	C26	H41	179.9°	90.0°
H40	C25	C27	C26	180.0°	90.0°
H40	C25	C27	H42	0.0°	90.0°
H41	C26	C27	H42	0.1°	90.0°
C28	N9	H43	C20	180.0°	90.0°
N9	C28	C29	C30	117.6°	90.0°
N9	C28	C29	H44	122.5°	90.0°
N9	C28	C30	H44	120.0°	90.0°
N9	C28	C29	O8	140.6°	90.0°
N9	C28	C30	C31	64.8°	90.0°
N9	C28	C30	H45	55.8°	90.0°
N9	C28	C30	H46	174.5°	90.0°
N9	C28	C29	N10	39.3°	90.0°
H43	N9	C28	C29	134.8°	90.0°
H43	N9	C28	C30	106.3°	90.0°
H43	N9	C28	H44	13.0°	90.0°
C29	C28	C30	H44	119.9°	90.0°
C28	C29	O8	N10	179.9°	90.0°
C29	C28	C30	C31	175.0°	90.0°
C29	C28	C30	H45	64.3°	90.0°
C29	C28	C30	H46	54.3°	90.0°
C28	C29	N10	C37	180.0°	90.0°
C28	C29	N10	H52	0.0°	90.0°
C29	C28	N9	C20	45.2°	90.0°
C30	C28	C29	O8	23.0°	90.0°
C28	C30	C31	H45	120.7°	90.0°
C28	C30	C31	H46	120.7°	90.0°
C28	C30	H45	H46	117.9°	90.0°
C28	C30	C31	C32	55.2°	90.0°
C28	C30	C31	C33	124.8°	90.0°
C30	C28	N9	C20	73.7°	90.0°
C30	C28	C29	N10	157.0°	90.0°
H44	C28	C29	O8	96.9°	90.0°
H44	C28	C30	C31	55.1°	90.0°
H44	C28	C30	H45	175.8°	90.0°
H44	C28	C30	H46	65.6°	90.0°
H44	C28	N9	C20	167.1°	90.0°
H44	C28	C29	N10	83.2°	90.0°
O8	C29	N10	C37	0.1°	90.0°
O8	C29	N10	H52	179.9°	90.0°
C31	C30	H45	H46	117.9°	90.0°
C30	C31	C32	C33	180.0°	90.0°
C30	C31	C32	C34	179.9°	90.0°
C30	C31	C32	H47	0.1°	90.0°
C30	C31	C33	C35	179.9°	90.0°
C30	C31	C33	H48	0.1°	90.0°
H45	C30	C31	C32	175.9°	90.0°
H45	C30	C31	C33	4.1°	90.0°
H46	C30	C31	C32	65.4°	90.0°
H46	C30	C31	C33	114.6°	90.0°
C31	C32	C34	H47	180.0°	90.0°
C32	C31	C33	C35	0.1°	90.0°
C32	C31	C33	H48	179.9°	90.0°
C31	C32	C34	C36	0.1°	90.0°
C31	C32	C34	H49	179.9°	90.0°
C33	C31	C32	C34	0.1°	90.0°
C33	C31	C32	H47	179.9°	90.0°
C31	C33	C35	H48	180.0°	90.0°
C31	C33	C35	C36	0.2°	90.0°
C31	C33	C35	H50	179.8°	90.0°
C32	C34	C36	H49	180.0°	90.0°
C32	C34	C36	C35	0.1°	90.0°
C32	C34	C36	H51	179.9°	90.0°
H47	C32	C34	C36	179.9°	90.0°
H47	C32	C34	H49	0.1°	90.0°
C33	C35	C36	C34	0.2°	90.0°
C33	C35	C36	H50	180.0°	90.0°
C33	C35	C36	H51	179.8°	90.0°
H48	C33	C35	C36	179.9°	90.0°
H48	C33	C35	H50	0.1°	90.0°
C34	C36	C35	H51	180.0°	90.0°
C34	C36	C35	H50	179.8°	90.0°
H49	C34	C36	C35	179.9°	90.0°
H49	C34	C36	H51	0.1°	90.0°
H50	C35	C36	H51	0.2°	90.0°
C37	N10	H52	C29	180.0°	90.0°
N10	C37	C38	C39	123.1°	90.0°
N10	C37	C38	H53	117.6°	90.0°
N10	C37	C39	H53	119.3°	90.0°
N10	C37	C38	O9	102.6°	90.0°
N10	C37	C39	C40	169.0°	90.0°
N10	C37	C39	H54	48.3°	90.0°
N10	C37	C39	H55	70.4°	90.0°
N10	C37	C38	N12	77.4°	90.0°
H52	N10	C37	C38	24.0°	90.0°
H52	N10	C37	C39	100.3°	90.0°
H52	N10	C37	H53	141.0°	90.0°
C38	C37	C39	H53	119.3°	90.0°
C37	C38	O9	N12	179.9°	90.0°
C38	C37	C39	C40	69.6°	90.0°
C38	C37	C39	H54	169.7°	90.0°
C38	C37	C39	H55	51.1°	90.0°
C37	C38	N12	C48	180.0°	90.0°
C37	C38	N12	H62	0.0°	90.0°
C38	C37	N10	C29	156.0°	90.0°
C39	C37	C38	O9	134.3°	90.0°
C37	C39	C40	H54	120.7°	90.0°
C37	C39	C40	H55	120.7°	90.0°
C37	C39	H54	H55	117.9°	90.0°
C37	C39	C40	C41	86.0°	90.0°
C37	C39	C40	C42	94.1°	90.0°
C39	C37	N10	C29	79.7°	90.0°
C39	C37	C38	N12	45.7°	90.0°
H53	C37	C38	O9	15.0°	90.0°
H53	C37	C39	C40	49.7°	90.0°
H53	C37	C39	H54	71.0°	90.0°
H53	C37	C39	H55	170.4°	90.0°
H53	C37	N10	C29	39.0°	90.0°
H53	C37	C38	N12	165.0°	90.0°
O9	C38	N12	C48	0.0°	90.0°
O9	C38	N12	H62	180.0°	90.0°
C40	C39	H54	H55	118.0°	90.0°
C39	C40	C41	C42	179.9°	90.0°
C39	C40	C41	N11	180.0°	90.0°
C39	C40	C41	H56	0.0°	90.0°
C39	C40	C42	C43	180.0°	90.0°
C39	C40	C42	C44	0.1°	90.0°
H54	C39	C40	C41	34.7°	90.0°
H54	C39	C40	C42	145.2°	90.0°
H55	C39	C40	C41	153.4°	90.0°
H55	C39	C40	C42	26.6°	90.0°
C40	C41	N11	H56	180.0°	90.0°
C41	C40	C42	C43	0.1°	90.0°
C41	C40	C42	C44	180.0°	90.0°
C40	C41	N11	C43	0.1°	90.0°
C40	C41	N11	H57	179.9°	90.0°
C42	C40	C41	N11	0.0°	90.0°
C42	C40	C41	H56	180.0°	90.0°
C40	C42	C43	C44	179.9°	90.0°
C40	C42	C43	N11	0.1°	90.0°
C40	C42	C43	C45	179.9°	90.0°
C40	C42	C44	C46	179.9°	90.0°
C40	C42	C44	H58	0.1°	90.0°
C41	N11	C43	C42	0.1°	90.0°
C41	N11	C43	H57	180.0°	90.0°
C41	N11	C43	C45	179.9°	90.0°
H56	C41	N11	C43	180.0°	90.0°
H56	C41	N11	H57	0.0°	90.0°
C42	C43	N11	C45	179.8°	90.0°
C42	C43	N11	H57	179.9°	90.0°
C43	C42	C44	C46	0.1°	90.0°
C43	C42	C44	H58	180.0°	90.0°
C42	C43	C45	C47	0.1°	90.0°
C42	C43	C45	H59	179.8°	90.0°
C44	C42	C43	N11	180.0°	90.0°
C44	C42	C43	C45	0.2°	90.0°
C42	C44	C46	H58	180.0°	90.0°
C42	C44	C46	C47	0.0°	90.0°
C42	C44	C46	H60	180.0°	90.0°
N11	C43	C45	C47	179.9°	90.0°
N11	C43	C45	H59	0.0°	90.0°
H57	N11	C43	C45	0.1°	90.0°
C43	C45	C47	H59	180.0°	90.0°
C43	C45	C47	C46	0.0°	90.0°
C43	C45	C47	H61	180.0°	90.0°
C44	C46	C47	C45	0.1°	90.0°
C44	C46	C47	H60	180.0°	90.0°
C44	C46	C47	H61	179.9°	90.0°
H58	C44	C46	C47	179.9°	90.0°
H58	C44	C46	H60	0.0°	90.0°
C45	C47	C46	H61	180.0°	90.0°
C45	C47	C46	H60	180.0°	90.0°
H59	C45	C47	C46	179.9°	90.0°
H59	C45	C47	H61	0.0°	90.0°
H60	C46	C47	H61	0.1°	90.0°
C48	N12	H62	C38	180.0°	90.0°
N12	C48	C49	C50	124.0°	90.0°
N12	C48	C49	H63	117.3°	90.0°
N12	C48	C50	H63	118.0°	90.0°
N12	C48	C49	O10	140.0°	90.0°
N12	C48	C50	C51	159.7°	90.0°
N12	C48	C50	H64	39.5°	90.0°
N12	C48	C50	H65	80.0°	90.0°
N12	C48	C49	N14	40.0°	90.0°
H62	N12	C48	C49	35.3°	90.0°
H62	N12	C48	C50	90.6°	90.0°
H62	N12	C48	H63	152.0°	90.0°
C49	C48	C50	H63	118.7°	90.0°
C48	C49	O10	N14	180.0°	90.0°
C49	C48	C50	C51	76.9°	90.0°
C49	C48	C50	H64	162.8°	90.0°
C49	C48	C50	H65	43.3°	90.0°
C48	C49	N14	C54	179.9°	90.0°
C48	C49	N14	H75	0.1°	90.0°
C49	C48	N12	C38	144.7°	90.0°
C50	C48	C49	O10	15.9°	90.0°
C48	C50	C51	H64	120.2°	90.0°
C48	C50	C51	H65	120.3°	90.0°
C48	C50	H64	H65	119.3°	90.0°
C48	C50	C51	C52	167.6°	90.0°
C48	C50	C51	H66	72.1°	90.0°
C48	C50	C51	H67	47.4°	90.0°
C50	C48	N12	C38	89.4°	90.0°
C50	C48	C49	N14	164.1°	90.0°
H63	C48	C49	O10	102.8°	90.0°
H63	C48	C50	C51	41.8°	90.0°
H63	C48	C50	H64	78.5°	90.0°
H63	C48	C50	H65	162.0°	90.0°
H63	C48	N12	C38	28.0°	90.0°
H63	C48	C49	N14	77.3°	90.0°
O10	C49	N14	C54	0.1°	90.0°
O10	C49	N14	H75	179.9°	90.0°
C51	C50	H64	H65	119.3°	90.0°
C50	C51	C52	H66	120.2°	90.0°
C50	C51	C52	H67	120.2°	90.0°
C50	C51	H66	H67	119.2°	90.0°
C50	C51	C52	C53	173.5°	90.0°
C50	C51	C52	H68	66.2°	90.0°
C50	C51	C52	H69	53.2°	90.0°
H64	C50	C51	C52	47.4°	90.0°
H64	C50	C51	H66	167.6°	90.0°
H64	C50	C51	H67	72.8°	90.0°
H65	C50	C51	C52	72.1°	90.0°
H65	C50	C51	H66	48.1°	90.0°
H65	C50	C51	H67	167.7°	90.0°
C52	C51	H66	H67	119.3°	90.0°
C51	C52	C53	H68	120.3°	90.0°
C51	C52	C53	H69	120.2°	90.0°
C51	C52	H68	H69	119.3°	90.0°
C51	C52	C53	N13	179.3°	90.0°
C51	C52	C53	H70	59.1°	90.0°
C51	C52	C53	H71	60.6°	90.0°
H66	C51	C52	C53	53.3°	90.0°
H66	C51	C52	H68	173.5°	90.0°
H66	C51	C52	H69	67.0°	90.0°
H67	C51	C52	C53	66.3°	90.0°
H67	C51	C52	H68	54.0°	90.0°
H67	C51	C52	H69	173.5°	90.0°
C53	C52	H68	H69	119.3°	90.0°
C52	C53	N13	H70	120.1°	90.0°
C52	C53	N13	H71	120.2°	90.0°
C52	C53	H70	H71	119.6°	90.0°
C52	C53	N13	H72	180.0°	90.0°
C52	C53	N13	H73	60.0°	90.0°
C52	C53	N13	H74	60.0°	90.0°
H68	C52	C53	N13	60.5°	90.0°
H68	C52	C53	H70	179.4°	90.0°
H68	C52	C53	H71	59.7°	90.0°
H69	C52	C53	N13	59.0°	90.0°
H69	C52	C53	H70	61.1°	90.0°
H69	C52	C53	H71	179.2°	90.0°
N13	C53	H70	H71	119.5°	90.0°
C53	N13	H72	H73	120.0°	90.0°
C53	N13	H72	H74	120.0°	90.0°
C53	N13	H73	H74	120.0°	90.0°
H70	C53	N13	H72	59.8°	90.0°
H70	C53	N13	H73	179.8°	90.0°
H70	C53	N13	H74	60.2°	90.0°
H71	C53	N13	H72	59.9°	90.0°
H71	C53	N13	H73	60.1°	90.0°
H71	C53	N13	H74	179.9°	90.0°
H72	N13	H73	H74	120.0°	90.0°
C54	N14	H75	C49	180.0°	90.0°
N14	C54	C55	C56	121.3°	90.0°
N14	C54	C55	H76	119.1°	90.0°
N14	C54	C56	H76	117.8°	90.0°
N14	C54	C55	O11	157.4°	90.0°
N14	C54	C56	O12	73.1°	90.0°
N14	C54	C56	C57	39.0°	90.0°
N14	C54	C56	H77	164.8°	90.0°
N14	C54	C55	N15	22.7°	90.0°
H75	N14	C54	C55	130.7°	90.0°
H75	N14	C54	C56	104.8°	90.0°
H75	N14	C54	H76	12.3°	90.0°
C55	C54	C56	H76	119.6°	90.0°
C54	C55	O11	N15	179.9°	90.0°
C55	C54	C56	O12	49.5°	90.0°
C55	C54	C56	C57	161.6°	90.0°
C55	C54	C56	H77	72.6°	90.0°
C54	C55	N15	C58	180.0°	90.0°
C54	C55	N15	H82	0.0°	90.0°
C55	C54	N14	C49	49.2°	90.0°
C56	C54	C55	O11	36.1°	90.0°
C54	C56	O12	C57	118.0°	90.0°
C54	C56	O12	H77	121.0°	90.0°
C54	C56	C57	H77	125.8°	90.0°
C54	C56	O12	H78	26.1°	90.0°
C54	C56	C57	H79	180.0°	90.0°
C54	C56	C57	H80	60.0°	90.0°
C54	C56	C57	H81	60.0°	90.0°
C56	C54	N14	C49	75.2°	90.0°
C56	C54	C55	N15	144.0°	90.0°
H76	C54	C55	O11	83.5°	90.0°
H76	C54	C56	O12	169.1°	90.0°
H76	C54	C56	C57	78.8°	90.0°
H76	C54	C56	H77	47.0°	90.0°
H76	C54	N14	C49	167.7°	90.0°
H76	C54	C55	N15	96.4°	90.0°
O11	C55	N15	C58	0.1°	90.0°
O11	C55	N15	H82	179.9°	90.0°
O12	C56	C57	H77	122.1°	90.0°
O12	C56	C57	H79	67.9°	90.0°
O12	C56	C57	H80	172.1°	90.0°
O12	C56	C57	H81	52.1°	90.0°
C57	C56	O12	H78	91.9°	90.0°
C56	C57	H79	H80	120.0°	90.0°
C56	C57	H79	H81	120.0°	90.0°
C56	C57	H80	H81	120.0°	90.0°
H77	C56	O12	H78	147.1°	90.0°
H77	C56	C57	H79	54.2°	90.0°
H77	C56	C57	H80	65.8°	90.0°
H77	C56	C57	H81	174.2°	90.0°
H79	C57	H80	H81	120.0°	90.0°
C58	N15	H82	C55	180.0°	90.0°
N15	C58	C59	C60	117.6°	90.0°
N15	C58	C59	H83	122.5°	90.0°
N15	C58	C60	H83	120.0°	90.0°
N15	C58	C59	O13	8.2°	90.0°
N15	C58	C60	C61	127.3°	90.0°
N15	C58	C60	H84	6.6°	90.0°
N15	C58	C60	H85	112.1°	90.0°
N15	C58	C59	N16	171.7°	90.0°
H82	N15	C58	C59	45.5°	90.0°
H82	N15	C58	C60	73.3°	90.0°
H82	N15	C58	H83	167.4°	90.0°
C59	C58	C60	H83	119.9°	90.0°
C58	C59	O13	N16	180.0°	90.0°
C59	C58	C60	C61	112.7°	90.0°
C59	C58	C60	H84	126.7°	90.0°
C59	C58	C60	H85	8.0°	90.0°
C58	C59	N16	C67	180.0°	90.0°
C58	C59	N16	H91	0.0°	90.0°
C59	C58	N15	C55	134.5°	90.0°
C60	C58	C59	O13	125.8°	90.0°
C58	C60	C61	H84	120.7°	90.0°
C58	C60	C61	H85	120.7°	90.0°
C58	C60	H84	H85	118.0°	90.0°
C58	C60	C61	C62	74.8°	90.0°
C58	C60	C61	C63	105.3°	90.0°
C60	C58	N15	C55	106.7°	90.0°
C60	C58	C59	N16	54.2°	90.0°
H83	C58	C59	O13	114.3°	90.0°
H83	C58	C60	C61	7.3°	90.0°
H83	C58	C60	H84	113.4°	90.0°
H83	C58	C60	H85	127.9°	90.0°
H83	C58	N15	C55	12.6°	90.0°
H83	C58	C59	N16	65.7°	90.0°
O13	C59	N16	C67	0.0°	90.0°
O13	C59	N16	H91	180.0°	90.0°
C61	C60	H84	H85	118.0°	90.0°
C60	C61	C62	C63	179.9°	90.0°
C60	C61	C62	C64	180.0°	90.0°
C60	C61	C62	H86	0.0°	90.0°
C60	C61	C63	C65	180.0°	90.0°
C60	C61	C63	H87	0.0°	90.0°
H84	C60	C61	C62	45.9°	90.0°
H84	C60	C61	C63	134.0°	90.0°
H85	C60	C61	C62	164.6°	90.0°
H85	C60	C61	C63	15.4°	90.0°
C61	C62	C64	H86	180.0°	90.0°
C62	C61	C63	C65	0.1°	90.0°
C62	C61	C63	H87	179.9°	90.0°
C61	C62	C64	C66	0.1°	90.0°
C61	C62	C64	H88	179.9°	90.0°
C63	C61	C62	C64	0.1°	90.0°
C63	C61	C62	H86	179.9°	90.0°
C61	C63	C65	H87	180.0°	90.0°
C61	C63	C65	C66	0.1°	90.0°
C61	C63	C65	H89	179.9°	90.0°
C62	C64	C66	H88	180.0°	90.0°
C62	C64	C66	C65	0.1°	90.0°
C62	C64	C66	H90	179.9°	90.0°
H86	C62	C64	C66	180.0°	90.0°
H86	C62	C64	H88	0.1°	90.0°
C63	C65	C66	C64	0.1°	90.0°
C63	C65	C66	H89	180.0°	90.0°
C63	C65	C66	H90	179.9°	90.0°
H87	C63	C65	C66	179.9°	90.0°
H87	C63	C65	H89	0.1°	90.0°
C64	C66	C65	H90	180.0°	90.0°
C64	C66	C65	H89	180.0°	90.0°
H88	C64	C66	C65	179.9°	90.0°
H88	C64	C66	H90	0.1°	90.0°
H89	C65	C66	H90	0.1°	90.0°
C67	N16	H91	C59	180.0°	90.0°
N16	C67	C68	C69	121.4°	90.0°
N16	C67	C68	H92	119.0°	90.0°
N16	C67	C69	H92	117.7°	90.0°
N16	C67	C68	O14	152.5°	90.0°
N16	C67	C69	O15	164.6°	90.0°
N16	C67	C69	C70	83.3°	90.0°
N16	C67	C69	H93	42.5°	90.0°
N16	C67	C68	N17	27.6°	90.0°
H91	N16	C67	C68	140.0°	90.0°
H91	N16	C67	C69	15.4°	90.0°
H91	N16	C67	H92	101.7°	90.0°
C68	C67	C69	H92	119.6°	90.0°
C67	C68	O14	N17	180.0°	90.0°
C68	C67	C69	O15	72.7°	90.0°
C68	C67	C69	C70	39.4°	90.0°
C68	C67	C69	H93	165.2°	90.0°
C67	C68	N17	C71	180.0°	90.0°
C67	C68	N17	H98	0.1°	90.0°
C68	C67	N16	C59	40.0°	90.0°
C69	C67	C68	O14	86.2°	90.0°
C67	C69	O15	C70	118.0°	90.0°
C67	C69	O15	H93	121.0°	90.0°
C67	C69	C70	H93	125.8°	90.0°
C67	C69	O15	H94	180.0°	90.0°
C67	C69	C70	H95	180.0°	90.0°
C67	C69	C70	H96	60.0°	90.0°
C67	C69	C70	H97	60.0°	90.0°
C69	C67	N16	C59	164.6°	90.0°
C69	C67	C68	N17	93.8°	90.0°
H92	C67	C68	O14	33.5°	90.0°
H92	C67	C69	O15	46.9°	90.0°
H92	C67	C69	C70	159.0°	90.0°
H92	C67	C69	H93	75.2°	90.0°
H92	C67	N16	C59	78.3°	90.0°
H92	C67	C68	N17	146.6°	90.0°
O14	C68	N17	C71	0.0°	90.0°
O14	C68	N17	H98	180.0°	90.0°
O15	C69	C70	H93	122.1°	90.0°
O15	C69	C70	H95	67.9°	90.0°
O15	C69	C70	H96	172.1°	90.0°
O15	C69	C70	H97	52.1°	90.0°
C70	C69	O15	H94	62.0°	90.0°
C69	C70	H95	H96	120.0°	90.0°
C69	C70	H95	H97	120.0°	90.0°
C69	C70	H96	H97	120.0°	90.0°
H93	C69	O15	H94	59.0°	90.0°
H93	C69	C70	H95	54.2°	90.0°
H93	C69	C70	H96	65.8°	90.0°
H93	C69	C70	H97	174.2°	90.0°
H95	C70	H96	H97	120.0°	90.0°
C71	N17	H98	C68	180.0°	90.0°
N17	C71	C72	C73	122.9°	90.0°
N17	C71	C72	H99	119.0°	90.0°
N17	C71	C73	H99	119.7°	90.0°
N17	C71	C72	O16	29.4°	90.0°
N17	C71	C73	O17	43.1°	90.0°
N17	C71	C73	H100	77.3°	90.0°
N17	C71	C73	H101	163.5°	90.0°
N17	C71	C72	N18	150.6°	90.0°
H98	N17	C71	C72	109.4°	90.0°
H98	N17	C71	C73	128.1°	90.0°
H98	N17	C71	H99	9.0°	90.0°
C72	C71	C73	H99	118.0°	90.0°
C71	C72	O16	N18	180.0°	90.0°
C72	C71	C73	O17	165.4°	90.0°
C72	C71	C73	H100	45.0°	90.0°
C72	C71	C73	H101	74.2°	90.0°
C71	C72	N18	C74	180.0°	90.0°
C71	C72	N18	H103	0.0°	90.0°
C72	C71	N17	C68	70.6°	90.0°
C73	C71	C72	O16	152.3°	90.0°
C71	C73	O17	H100	120.4°	90.0°
C71	C73	O17	H101	120.4°	90.0°
C71	C73	H100	H101	118.8°	90.0°
C71	C73	O17	H102	25.1°	90.0°
C73	C71	N17	C68	51.9°	90.0°
C73	C71	C72	N18	27.7°	90.0°
H99	C71	C72	O16	89.6°	90.0°
H99	C71	C73	O17	76.6°	90.0°
H99	C71	C73	H100	163.0°	90.0°
H99	C71	C73	H101	43.8°	90.0°
H99	C71	N17	C68	171.0°	90.0°
H99	C71	C72	N18	90.4°	90.0°
O16	C72	N18	C74	0.1°	90.0°
O16	C72	N18	H103	179.9°	90.0°
O17	C73	H100	H101	118.8°	90.0°
H100	C73	O17	H102	95.3°	90.0°
H101	C73	O17	H102	145.5°	90.0°
C74	N18	H103	C72	180.0°	90.0°
N18	C74	C75	C76	123.5°	90.0°
N18	C74	C75	H104	117.8°	90.0°
N18	C74	C76	H104	119.8°	90.0°
N18	C74	C75	O18	115.6°	90.0°
N18	C74	C75	O19	123.4°	90.0°
N18	C74	C76	S2	151.1°	90.0°
N18	C74	C76	H105	30.3°	90.0°
N18	C74	C76	H106	88.1°	90.0°
H103	N18	C74	C75	92.1°	90.0°
H103	N18	C74	C76	144.3°	90.0°
H103	N18	C74	H104	25.1°	90.0°
C75	C74	C76	H104	118.7°	90.0°
C74	C75	O18	O19	2.9°	90.0°
C75	C74	C76	S2	87.4°	90.0°
C75	C74	C76	H105	151.9°	90.0°
C75	C74	C76	H106	33.4°	90.0°
C74	C75	O19	H108	90.0°	90.0°
C75	C74	N18	C72	87.9°	90.0°
C76	C74	C75	O18	120.9°	90.0°
C76	C74	C75	O19	113.1°	90.0°
C74	C76	S2	H105	120.8°	90.0°
C74	C76	S2	H106	120.8°	90.0°
C74	C76	H105	H106	117.6°	90.0°
C74	C76	S2	H107	93.1°	90.0°
C74	C76	S2	S1	148.0°	90.0°
C76	C74	N18	C72	35.7°	90.0°
H104	C74	C75	O18	2.2°	90.0°
H104	C74	C75	O19	5.6°	90.0°
H104	C74	C76	S2	31.3°	90.0°
H104	C74	C76	H105	89.5°	90.0°
H104	C74	C76	H106	152.1°	90.0°
H104	C74	N18	C72	154.9°	90.0°
O18	C75	O19	H108	90.0°	90.0°
S2	C76	H105	H106	117.5°	90.0°
C76	S2	H107	S1	113.2°	90.0°
H105	C76	S2	H107	146.1°	90.0°
H105	C76	S2	S1	27.2°	90.0°
H106	C76	S2	H107	27.6°	90.0°
H106	C76	S2	S1	91.2°	90.0°

Release date:	2014-05-07
Last modified:	2014-05-07
Processing site:	RCSB