PRD_000901

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	0.00Å	1.44Å
C1	C3	sing	0.00Å	1.44Å
C1	H1	sing	0.00Å	1.10Å
C3	H2	sing	0.00Å	1.10Å
C3	H3	sing	0.00Å	1.10Å
N1	C4	sing	0.00Å	1.42Å
C4	C5	sing	0.00Å	1.47Å
C4	C6	doub	0.00Å	1.37Å
C5	O1	doub	0.00Å	1.21Å
C6	S1	sing	0.00Å	1.75Å
N1	H4	sing	0.00Å	1.00Å
C6	H5	sing	0.00Å	1.08Å
N2	C7	sing	0.00Å	1.46Å
N2	H6	sing	0.00Å	1.00Å
C7	C8	sing	0.00Å	1.49Å
C7	C9	sing	0.00Å	1.51Å
C7	H7	sing	0.00Å	1.10Å
C9	C10	sing	0.00Å	1.50Å
C9	H8	sing	0.00Å	1.10Å
C9	H9	sing	0.00Å	1.10Å
C10	O2	doub	0.00Å	1.23Å
C10	N3	sing	0.00Å	1.33Å
N3	H10	sing	0.00Å	1.00Å
N3	H11	sing	0.00Å	1.00Å
N4	C11	sing	0.00Å	1.37Å
C11	C12	sing	0.00Å	1.50Å
C11	C13	doub	0.00Å	1.40Å
C12	O3	doub	0.00Å	1.24Å
C13	S2	sing	0.00Å	1.77Å
C13	C14	sing	0.00Å	1.47Å
N4	H12	sing	0.00Å	1.00Å
C14	H13	sing	0.00Å	1.10Å
C14	H14	sing	0.00Å	1.10Å
C14	H15	sing	0.00Å	1.10Å
N5	C15	sing	0.00Å	1.48Å
C15	C16	sing	0.00Å	1.49Å
C15	C17	sing	0.00Å	1.60Å
C17	O4	sing	0.00Å	1.43Å
C17	C18	sing	0.00Å	1.54Å
C18	C19	sing	0.00Å	1.44Å	Aromatic
C18	C23	doub	0.00Å	1.46Å	Aromatic
C19	C20	doub	0.00Å	1.42Å	Aromatic
C20	C21	sing	0.00Å	1.41Å	Aromatic
C21	C22	doub	0.00Å	1.44Å	Aromatic
C22	C23	sing	0.00Å	1.44Å	Aromatic
N5	H16	sing	0.00Å	1.00Å
C15	H17	sing	0.00Å	1.10Å
C17	H18	sing	0.00Å	1.10Å
O4	H19	sing	0.00Å	0.95Å
C19	H20	sing	0.00Å	1.08Å
C23	H21	sing	0.00Å	1.08Å
C20	H22	sing	0.00Å	1.08Å
C21	H23	sing	0.00Å	1.08Å
C22	H24	sing	0.00Å	1.08Å
N6	C24	sing	0.00Å	1.40Å
C24	C25	sing	0.00Å	1.48Å
C24	C26	doub	0.00Å	1.39Å
C25	O5	doub	0.00Å	1.25Å
C26	S3	sing	0.00Å	1.72Å
N6	H25	sing	0.00Å	1.00Å
C26	H26	sing	0.00Å	1.08Å
N7	C27	sing	0.00Å	1.45Å
N7	H27	sing	0.00Å	1.00Å
C27	C28	sing	0.00Å	1.58Å
C27	C29	sing	0.00Å	1.59Å
C27	H28	sing	0.00Å	1.10Å
C28	O6	doub	0.00Å	1.21Å
C29	C30	sing	0.00Å	1.51Å
C29	H29	sing	0.00Å	1.10Å
C29	H30	sing	0.00Å	1.10Å
C30	C31	doub	0.00Å	1.45Å	Aromatic
C30	C32	sing	0.00Å	1.45Å	Aromatic
C31	C33	sing	0.00Å	1.43Å	Aromatic
C31	H31	sing	0.00Å	1.08Å
C32	C34	doub	0.00Å	1.45Å	Aromatic
C32	H32	sing	0.00Å	1.08Å
C33	C35	doub	0.00Å	1.44Å	Aromatic
C33	H33	sing	0.00Å	1.08Å
C34	C35	sing	0.00Å	1.42Å	Aromatic
C34	H34	sing	0.00Å	1.08Å
C35	O7	sing	0.00Å	1.34Å
O7	H35	sing	0.00Å	0.95Å
N8	C36	sing	0.00Å	1.48Å
C36	C37	sing	0.00Å	1.50Å
C36	C39	sing	0.00Å	1.51Å
C36	H36	sing	0.00Å	1.10Å
C37	C41	sing	0.00Å	1.59Å
C37	H37	sing	0.00Å	1.10Å
C38	C37	sing	0.00Å	1.53Å
C38	H38	sing	0.00Å	1.10Å
O8	C38	sing	0.00Å	1.42Å
O8	H39	sing	0.00Å	0.95Å
C40	N8	sing	0.00Å	1.49Å
C40	C38	sing	0.00Å	1.50Å
C40	H40	sing	0.00Å	1.10Å
C40	H41	sing	0.00Å	1.10Å
C41	H42	sing	0.00Å	1.10Å
C41	H43	sing	0.00Å	1.10Å
C41	H44	sing	0.00Å	1.10Å
N9	C42	sing	0.00Å	1.38Å
C42	C43	sing	0.00Å	1.44Å
C42	C44	doub	0.00Å	1.38Å
C44	S4	sing	0.00Å	1.73Å
N9	H45	sing	0.00Å	1.00Å
C44	H46	sing	0.00Å	1.08Å
N10	C45	sing	0.00Å	1.43Å
C45	C46	sing	0.00Å	1.46Å
C45	C47	doub	0.00Å	1.35Å
C47	S5	sing	0.00Å	1.74Å
N10	H47	sing	0.00Å	1.00Å
C47	H48	sing	0.00Å	1.08Å
N11	C48	doub	0.00Å	1.35Å
C48	C49	sing	0.00Å	1.45Å
C48	C50	sing	0.00Å	1.43Å
C50	H49	sing	0.00Å	1.10Å
C50	H50	sing	0.00Å	1.10Å
N12	C51	sing	0.00Å	1.42Å
C51	C52	sing	0.00Å	1.50Å
C51	C53	doub	0.00Å	1.40Å
C52	O9	doub	0.00Å	1.22Å
C53	S6	sing	0.00Å	1.76Å
N12	H51	sing	0.00Å	1.00Å
C53	H52	sing	0.00Å	1.08Å
N13	H53	sing	0.00Å	1.00Å
N13	H54	sing	0.00Å	1.00Å
C1	C46	sing	0.00Å	1.42Å
C2	N1	sing	0.00Å	1.34Å
C2	S1	sing	0.00Å	1.75Å
C3	C50	sing	0.00Å	1.43Å
C5	N2	sing	0.00Å	1.35Å
C8	N4	sing	0.00Å	1.30Å
C8	S2	sing	0.00Å	1.77Å
C12	N5	sing	0.00Å	1.35Å
C16	S3	sing	0.00Å	1.76Å
C16	N6	sing	0.00Å	1.35Å
C25	N7	sing	0.00Å	1.34Å
C28	N8	sing	0.00Å	1.33Å
C39	N9	sing	0.00Å	1.30Å
C39	S4	sing	0.00Å	1.76Å
C43	N10	sing	0.00Å	1.33Å
C43	S5	sing	0.00Å	1.74Å
C46	N11	sing	0.00Å	1.35Å
C49	N12	sing	0.00Å	1.32Å
C49	S6	sing	0.00Å	1.77Å
C52	N13	sing	0.00Å	1.33Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	119.1°	90.0°
C2	C1	H1	90.1°	90.0°
C2	C1	C46	122.4°	90.0°
C1	C2	N1	125.8°	90.0°
C1	C2	S1	122.1°	90.0°
C3	C1	H1	90.0°	90.0°
C1	C3	H2	107.3°	90.0°
C1	C3	H3	107.3°	90.0°
C3	C1	C46	118.4°	90.0°
C1	C3	C50	118.2°	90.0°
H1	C1	C46	90.0°	90.0°
H2	C3	H3	109.5°	90.0°
H2	C3	C50	107.2°	90.0°
H3	C3	C50	107.2°	90.0°
N1	C4	C5	125.6°	90.0°
N1	C4	C6	110.6°	90.0°
C4	N1	H4	108.2°	90.0°
C4	N1	C2	114.7°	90.0°
C5	C4	C6	123.7°	90.0°
C4	C5	O1	124.1°	90.0°
C4	C5	N2	111.8°	90.0°
C4	C6	S1	113.0°	90.0°
C4	C6	H5	123.5°	90.0°
O1	C5	N2	124.0°	90.0°
S1	C6	H5	123.5°	90.0°
C6	S1	C2	89.5°	90.0°
H4	N1	C2	108.1°	90.0°
C7	N2	H6	114.7°	90.0°
N2	C7	C8	111.7°	90.0°
N2	C7	C9	115.2°	90.0°
N2	C7	H7	105.8°	90.0°
C7	N2	C5	130.6°	90.0°
H6	N2	C5	114.7°	90.0°
C8	C7	C9	112.3°	90.0°
C8	C7	H7	105.6°	90.0°
C7	C8	N4	121.1°	90.0°
C7	C8	S2	126.2°	90.0°
C9	C7	H7	105.3°	90.0°
C7	C9	C10	121.5°	90.0°
C7	C9	H8	106.4°	90.0°
C7	C9	H9	106.4°	90.0°
C10	C9	H8	106.3°	90.0°
C10	C9	H9	106.4°	90.0°
C9	C10	O2	121.2°	90.0°
C9	C10	N3	118.3°	90.0°
H8	C9	H9	109.5°	90.0°
O2	C10	N3	120.5°	90.0°
C10	N3	H10	120.0°	90.0°
C10	N3	H11	120.0°	90.0°
H10	N3	H11	120.0°	90.0°
N4	C11	C12	122.4°	90.0°
N4	C11	C13	114.2°	90.0°
C11	N4	H12	108.1°	90.0°
C11	N4	C8	114.7°	90.0°
C12	C11	C13	123.4°	90.0°
C11	C12	O3	124.0°	90.0°
C11	C12	N5	113.5°	90.0°
C11	C13	S2	108.9°	90.0°
C11	C13	C14	132.6°	90.0°
O3	C12	N5	122.5°	90.0°
S2	C13	C14	118.5°	90.0°
C13	S2	C8	89.5°	90.0°
C13	C14	H13	109.5°	90.0°
C13	C14	H14	109.5°	90.0°
C13	C14	H15	109.5°	90.0°
H12	N4	C8	108.1°	90.0°
H13	C14	H14	109.5°	90.0°
H13	C14	H15	109.4°	90.0°
H14	C14	H15	109.5°	90.0°
N5	C15	C16	108.6°	90.0°
N5	C15	C17	112.2°	90.0°
C15	N5	H16	116.0°	90.0°
N5	C15	H17	108.3°	90.0°
C15	N5	C12	128.0°	90.0°
C16	C15	C17	112.7°	90.0°
C16	C15	H17	108.1°	90.0°
C15	C16	S3	122.5°	90.0°
C15	C16	N6	124.9°	90.0°
C15	C17	O4	107.4°	90.0°
C15	C17	C18	114.7°	90.0°
C17	C15	H17	106.8°	90.0°
C15	C17	H18	106.7°	90.0°
O4	C17	C18	111.6°	90.0°
O4	C17	H18	108.8°	90.0°
C17	O4	H19	109.5°	90.0°
C17	C18	C19	121.5°	90.0°
C17	C18	C23	118.9°	90.0°
C18	C17	H18	107.4°	90.0°
C19	C18	C23	119.6°	90.0°
C18	C19	C20	120.9°	90.0°
C18	C19	H20	119.6°	90.0°
C18	C23	C22	118.8°	90.0°
C18	C23	H21	120.6°	90.0°
C19	C20	C21	119.6°	90.0°
C20	C19	H20	119.6°	90.0°
C19	C20	H22	120.2°	90.0°
C20	C21	C22	121.5°	90.0°
C21	C20	H22	120.2°	90.0°
C20	C21	H23	119.2°	90.0°
C21	C22	C23	119.5°	90.0°
C22	C21	H23	119.3°	90.0°
C21	C22	H24	120.3°	90.0°
C22	C23	H21	120.6°	90.0°
C23	C22	H24	120.2°	90.0°
H16	N5	C12	116.0°	90.0°
N6	C24	C25	122.8°	90.0°
N6	C24	C26	111.6°	90.0°
C24	N6	H25	108.5°	90.0°
C24	N6	C16	113.4°	90.0°
C25	C24	C26	125.6°	90.0°
C24	C25	O5	121.9°	90.0°
C24	C25	N7	114.1°	90.0°
C24	C26	S3	113.4°	90.0°
C24	C26	H26	123.3°	90.0°
O5	C25	N7	124.0°	90.0°
S3	C26	H26	123.3°	90.0°
C26	S3	C16	89.1°	90.0°
H25	N6	C16	108.5°	90.0°
C27	N7	H27	115.6°	90.0°
N7	C27	C28	109.1°	90.0°
N7	C27	C29	110.9°	90.0°
N7	C27	H28	108.7°	90.0°
C27	N7	C25	128.7°	90.0°
H27	N7	C25	115.6°	90.0°
C28	C27	C29	113.8°	90.0°
C28	C27	H28	107.2°	90.0°
C27	C28	O6	116.8°	90.0°
C27	C28	N8	123.2°	90.0°
C29	C27	H28	107.0°	90.0°
C27	C29	C30	116.1°	90.0°
C27	C29	H29	107.8°	90.0°
C27	C29	H30	107.8°	90.0°
O6	C28	N8	120.0°	90.0°
C30	C29	H29	107.8°	90.0°
C30	C29	H30	107.8°	90.0°
C29	C30	C31	121.3°	90.0°
C29	C30	C32	117.0°	90.0°
H29	C29	H30	109.5°	90.0°
C31	C30	C32	121.7°	90.0°
C30	C31	C33	119.5°	90.0°
C30	C31	H31	120.2°	90.0°
C30	C32	C34	116.1°	90.0°
C30	C32	H32	121.9°	90.0°
C33	C31	H31	120.2°	90.0°
C31	C33	C35	120.0°	90.0°
C31	C33	H33	120.0°	90.0°
C34	C32	H32	122.0°	90.0°
C32	C34	C35	123.3°	90.0°
C32	C34	H34	118.3°	90.0°
C35	C33	H33	120.0°	90.0°
C33	C35	C34	119.5°	90.0°
C33	C35	O7	121.5°	90.0°
C35	C34	H34	118.4°	90.0°
C34	C35	O7	119.0°	90.0°
C35	O7	H35	109.5°	90.0°
N8	C36	C37	108.3°	90.0°
N8	C36	C39	116.0°	90.0°
N8	C36	H36	107.7°	90.0°
C36	N8	C40	106.2°	90.0°
C36	N8	C28	128.0°	90.0°
C37	C36	C39	109.8°	90.0°
C37	C36	H36	107.4°	90.0°
C36	C37	C41	112.0°	90.0°
C36	C37	H37	110.0°	90.0°
C36	C37	C38	102.7°	90.0°
C39	C36	H36	107.3°	90.0°
C36	C39	N9	120.2°	90.0°
C36	C39	S4	124.8°	90.0°
C41	C37	H37	108.8°	90.0°
C41	C37	C38	113.7°	90.0°
C37	C41	H42	109.5°	90.0°
C37	C41	H43	109.5°	90.0°
C37	C41	H44	109.5°	90.0°
H37	C37	C38	109.6°	90.0°
C37	C38	H38	109.9°	90.0°
C37	C38	O8	111.8°	90.0°
C37	C38	C40	102.8°	90.0°
H38	C38	O8	111.6°	90.0°
H38	C38	C40	110.3°	90.0°
C38	O8	H39	109.5°	90.0°
O8	C38	C40	110.1°	90.0°
N8	C40	C38	104.9°	90.0°
N8	C40	H40	110.6°	90.0°
N8	C40	H41	110.6°	90.0°
C40	N8	C28	125.7°	90.0°
C38	C40	H40	110.6°	90.0°
C38	C40	H41	110.6°	90.0°
H40	C40	H41	109.5°	90.0°
H42	C41	H43	109.5°	90.0°
H42	C41	H44	109.5°	90.0°
H43	C41	H44	109.5°	90.0°
N9	C42	C43	119.9°	90.0°
N9	C42	C44	112.5°	90.0°
C42	N9	H45	108.6°	90.0°
C42	N9	C39	112.6°	90.0°
C43	C42	C44	127.6°	90.0°
C42	C43	N10	125.2°	90.0°
C42	C43	S5	121.9°	90.0°
C42	C44	S4	112.7°	90.0°
C42	C44	H46	123.6°	90.0°
S4	C44	H46	123.7°	90.0°
C44	S4	C39	87.2°	90.0°
H45	N9	C39	108.7°	90.0°
N10	C45	C46	121.8°	90.0°
N10	C45	C47	110.8°	90.0°
C45	N10	H47	108.4°	90.0°
C45	N10	C43	113.5°	90.0°
C46	C45	C47	127.4°	90.0°
C45	C46	C1	125.5°	90.0°
C45	C46	N11	112.2°	90.0°
C45	C47	S5	113.6°	90.0°
C45	C47	H48	123.2°	90.0°
S5	C47	H48	123.2°	90.0°
C47	S5	C43	89.2°	90.0°
H47	N10	C43	108.5°	90.0°
N11	C48	C49	117.0°	90.0°
N11	C48	C50	121.9°	90.0°
C48	N11	C46	120.7°	90.0°
C49	C48	C50	121.0°	90.0°
C48	C49	N12	127.0°	90.0°
C48	C49	S6	121.2°	90.0°
C48	C50	H49	107.1°	90.0°
C48	C50	H50	107.1°	90.0°
C48	C50	C3	118.6°	90.0°
H49	C50	H50	109.5°	90.0°
H49	C50	C3	107.2°	90.0°
H50	C50	C3	107.1°	90.0°
N12	C51	C52	123.4°	90.0°
N12	C51	C53	111.9°	90.0°
C51	N12	H51	108.0°	90.0°
C51	N12	C49	115.2°	90.0°
C52	C51	C53	124.7°	90.0°
C51	C52	O9	124.5°	90.0°
C51	C52	N13	113.7°	90.0°
C51	C53	S6	110.7°	90.0°
C51	C53	H52	124.7°	90.0°
O9	C52	N13	121.8°	90.0°
S6	C53	H52	124.7°	90.0°
C53	S6	C49	90.5°	90.0°
H51	N12	C49	108.0°	90.0°
H53	N13	H54	120.0°	90.0°
H53	N13	C52	120.0°	90.0°
H54	N13	C52	120.0°	90.0°
C1	C46	N11	122.2°	90.0°
N1	C2	S1	112.1°	90.0°
N4	C8	S2	112.7°	90.0°
S3	C16	N6	112.6°	90.0°
N9	C39	S4	115.1°	90.0°
N10	C43	S5	112.8°	90.0°
N12	C49	S6	111.8°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	H1	90.1°	90.0°
C2	C1	C3	C46	179.9°	90.0°
C2	C1	H1	C46	122.4°	90.0°
C2	C1	C3	H2	59.6°	90.0°
C2	C1	C3	H3	57.9°	90.0°
C1	C2	N1	C4	179.6°	90.0°
C1	C2	S1	C6	179.7°	90.0°
C1	C2	N1	H4	59.6°	90.0°
C2	C1	C46	C45	0.3°	90.0°
C1	C2	N1	S1	179.7°	90.0°
C2	C1	C3	C50	179.2°	90.0°
C2	C1	C46	N11	179.3°	90.0°
C3	C1	H1	C46	118.4°	90.0°
C1	C3	H2	H3	116.1°	90.0°
C1	C3	H2	C50	127.9°	90.0°
C1	C3	H3	C50	127.9°	90.0°
C3	C1	C46	C45	179.8°	90.0°
C1	C3	C50	C48	0.3°	90.0°
C1	C3	C50	H49	121.0°	90.0°
C1	C3	C50	H50	121.6°	90.0°
C3	C1	C2	N1	140.6°	90.0°
C3	C1	C2	S1	39.7°	90.0°
C3	C1	C46	N11	0.6°	90.0°
H1	C1	C3	H2	30.5°	90.0°
H1	C1	C3	H3	148.0°	90.0°
H1	C1	C46	C45	89.8°	90.0°
H1	C1	C2	N1	129.4°	90.0°
H1	C1	C2	S1	50.3°	90.0°
H1	C1	C3	C50	90.8°	90.0°
H1	C1	C46	N11	90.6°	90.0°
H2	C3	H3	C50	116.0°	90.0°
H2	C3	C50	C48	120.9°	90.0°
H2	C3	C50	H49	117.8°	90.0°
H2	C3	C50	H50	0.3°	90.0°
H2	C3	C1	C46	120.5°	90.0°
H3	C3	C50	C48	121.5°	90.0°
H3	C3	C50	H49	0.3°	90.0°
H3	C3	C50	H50	117.2°	90.0°
H3	C3	C1	C46	121.9°	90.0°
N1	C4	C5	C6	179.5°	90.0°
N1	C4	C5	O1	173.7°	90.0°
N1	C4	C6	S1	0.2°	90.0°
C4	N1	H4	C2	124.8°	90.0°
N1	C4	C6	H5	179.8°	90.0°
C4	N1	C2	S1	0.1°	90.0°
N1	C4	C5	N2	9.2°	90.0°
C4	C5	O1	N2	176.7°	90.0°
C5	C4	C6	S1	179.4°	90.0°
C5	C4	N1	H4	59.9°	90.0°
C5	C4	C6	H5	0.6°	90.0°
C4	C5	N2	C7	176.2°	90.0°
C4	C5	N2	H6	3.8°	90.0°
C5	C4	N1	C2	179.3°	90.0°
C6	C4	C5	O1	6.8°	90.0°
C4	C6	S1	H5	180.0°	90.0°
C6	C4	N1	H4	120.5°	90.0°
C6	C4	N1	C2	0.2°	90.0°
C4	C6	S1	C2	0.1°	90.0°
C6	C4	C5	N2	170.2°	90.0°
O1	C5	N2	C7	0.8°	90.0°
O1	C5	N2	H6	179.2°	90.0°
C6	S1	C2	N1	0.0°	90.0°
H4	N1	C2	S1	120.6°	90.0°
H5	C6	S1	C2	179.9°	90.0°
C7	N2	H6	C5	180.0°	90.0°
N2	C7	C8	C9	131.2°	90.0°
N2	C7	C8	H7	114.6°	90.0°
N2	C7	C9	H7	116.2°	90.0°
N2	C7	C9	C10	64.7°	90.0°
N2	C7	C9	H8	173.6°	90.0°
N2	C7	C9	H9	57.0°	90.0°
N2	C7	C8	N4	166.9°	90.0°
N2	C7	C8	S2	13.8°	90.0°
H6	N2	C7	C8	90.1°	90.0°
H6	N2	C7	C9	39.6°	90.0°
H6	N2	C7	H7	155.5°	90.0°
C8	C7	C9	H7	114.4°	90.0°
C8	C7	C9	C10	64.7°	90.0°
C8	C7	C9	H8	57.0°	90.0°
C8	C7	C9	H9	173.6°	90.0°
C7	C8	N4	C11	179.5°	90.0°
C7	C8	S2	C13	179.4°	90.0°
C7	C8	N4	H12	59.8°	90.0°
C8	C7	N2	C5	89.9°	90.0°
C7	C8	N4	S2	179.4°	90.0°
C7	C9	C10	H8	121.7°	90.0°
C7	C9	C10	H9	121.7°	90.0°
C7	C9	H8	H9	114.6°	90.0°
C7	C9	C10	O2	2.9°	90.0°
C7	C9	C10	N3	177.0°	90.0°
C9	C7	N2	C5	140.4°	90.0°
C9	C7	C8	N4	35.7°	90.0°
C9	C7	C8	S2	145.0°	90.0°
H7	C7	C9	C10	179.1°	90.0°
H7	C7	C9	H8	57.4°	90.0°
H7	C7	C9	H9	59.3°	90.0°
H7	C7	N2	C5	24.5°	90.0°
H7	C7	C8	N4	78.6°	90.0°
H7	C7	C8	S2	100.8°	90.0°
C10	C9	H8	H9	114.5°	90.0°
C9	C10	O2	N3	179.8°	90.0°
C9	C10	N3	H10	179.9°	90.0°
C9	C10	N3	H11	0.2°	90.0°
H8	C9	C10	O2	124.6°	90.0°
H8	C9	C10	N3	55.3°	90.0°
H9	C9	C10	O2	118.8°	90.0°
H9	C9	C10	N3	61.3°	90.0°
O2	C10	N3	H10	0.0°	90.0°
O2	C10	N3	H11	180.0°	90.0°
C10	N3	H10	H11	180.0°	90.0°
N4	C11	C12	C13	179.7°	90.0°
N4	C11	C12	O3	159.5°	90.0°
N4	C11	C13	S2	0.0°	90.0°
N4	C11	C13	C14	179.9°	90.0°
C11	N4	H12	C8	124.8°	90.0°
C11	N4	C8	S2	0.1°	90.0°
N4	C11	C12	N5	18.6°	90.0°
C11	C12	O3	N5	178.0°	90.0°
C12	C11	C13	S2	179.8°	90.0°
C12	C11	C13	C14	0.1°	90.0°
C12	C11	N4	H12	59.0°	90.0°
C11	C12	N5	C15	165.6°	90.0°
C11	C12	N5	H16	14.4°	90.0°
C12	C11	N4	C8	179.7°	90.0°
C13	C11	C12	O3	20.2°	90.0°
C11	C13	S2	C14	179.9°	90.0°
C13	C11	N4	H12	120.8°	90.0°
C11	C13	C14	H13	179.8°	90.0°
C11	C13	C14	H14	60.2°	90.0°
C11	C13	C14	H15	59.8°	90.0°
C13	C11	N4	C8	0.0°	90.0°
C11	C13	S2	C8	0.0°	90.0°
C13	C11	C12	N5	161.6°	90.0°
O3	C12	N5	C15	12.6°	90.0°
O3	C12	N5	H16	167.4°	90.0°
S2	C13	C14	H13	0.0°	90.0°
S2	C13	C14	H14	120.0°	90.0°
S2	C13	C14	H15	120.0°	90.0°
C13	S2	C8	N4	0.0°	90.0°
C13	C14	H13	H14	120.0°	90.0°
C13	C14	H13	H15	120.0°	90.0°
C13	C14	H14	H15	120.0°	90.0°
C14	C13	S2	C8	179.9°	90.0°
H12	N4	C8	S2	120.8°	90.0°
H13	C14	H14	H15	120.0°	90.0°
N5	C15	C16	C17	124.9°	90.0°
N5	C15	C16	H17	117.2°	90.0°
N5	C15	C17	H17	118.5°	90.0°
N5	C15	C17	O4	174.7°	90.0°
N5	C15	C17	C18	60.6°	90.0°
C15	N5	H16	C12	180.0°	90.0°
N5	C15	C17	H18	58.2°	90.0°
N5	C15	C16	S3	147.8°	90.0°
N5	C15	C16	N6	32.8°	90.0°
C16	C15	C17	H17	118.6°	90.0°
C16	C15	C17	O4	62.4°	90.0°
C16	C15	C17	C18	62.3°	90.0°
C16	C15	N5	H16	41.3°	90.0°
C16	C15	C17	H18	178.9°	90.0°
C15	C16	N6	C24	179.5°	90.0°
C15	C16	S3	C26	179.5°	90.0°
C15	C16	N6	H25	59.9°	90.0°
C16	C15	N5	C12	138.8°	90.0°
C15	C16	S3	N6	179.4°	90.0°
C15	C17	O4	C18	126.6°	90.0°
C15	C17	O4	H18	115.2°	90.0°
C15	C17	C18	H18	118.4°	90.0°
C15	C17	C18	C19	86.8°	90.0°
C15	C17	C18	C23	93.3°	90.0°
C17	C15	N5	H16	84.0°	90.0°
C15	C17	O4	H19	180.0°	90.0°
C17	C15	N5	C12	96.0°	90.0°
C17	C15	C16	S3	87.2°	90.0°
C17	C15	C16	N6	92.1°	90.0°
O4	C17	C18	H18	119.1°	90.0°
O4	C17	C18	C19	35.7°	90.0°
O4	C17	C18	C23	144.2°	90.0°
O4	C17	C15	H17	56.2°	90.0°
C17	C18	C19	C23	179.9°	90.0°
C17	C18	C19	C20	179.9°	90.0°
C17	C18	C23	C22	179.8°	90.0°
C18	C17	C15	H17	179.1°	90.0°
C18	C17	O4	H19	53.4°	90.0°
C17	C18	C19	H20	0.1°	90.0°
C17	C18	C23	H21	0.2°	90.0°
C18	C19	C20	H20	180.0°	90.0°
C18	C19	C20	C21	0.1°	90.0°
C19	C18	C23	C22	0.1°	90.0°
C19	C18	C17	H18	154.8°	90.0°
C19	C18	C23	H21	179.8°	90.0°
C18	C19	C20	H22	179.9°	90.0°
C23	C18	C19	C20	0.0°	90.0°
C18	C23	C22	C21	0.2°	90.0°
C18	C23	C22	H21	180.0°	90.0°
C23	C18	C17	H18	25.2°	90.0°
C23	C18	C19	H20	180.0°	90.0°
C18	C23	C22	H24	179.8°	90.0°
C19	C20	C21	H22	180.0°	90.0°
C19	C20	C21	C22	0.0°	90.0°
C19	C20	C21	H23	180.0°	90.0°
C20	C21	C22	H23	180.0°	90.0°
C20	C21	C22	C23	0.1°	90.0°
C21	C20	C19	H20	179.9°	90.0°
C20	C21	C22	H24	179.8°	90.0°
C21	C22	C23	H24	180.0°	90.0°
C21	C22	C23	H21	179.8°	90.0°
C22	C21	C20	H22	180.0°	90.0°
C23	C22	C21	H23	179.9°	90.0°
H16	N5	C15	H17	158.4°	90.0°
H17	C15	C17	H18	60.3°	90.0°
H17	C15	N5	C12	21.6°	90.0°
H17	C15	C16	S3	30.6°	90.0°
H17	C15	C16	N6	150.0°	90.0°
H18	C17	O4	H19	64.9°	90.0°
H20	C19	C20	H22	0.1°	90.0°
H21	C23	C22	H24	0.3°	90.0°
H22	C20	C21	H23	0.0°	90.0°
H23	C21	C22	H24	0.1°	90.0°
N6	C24	C25	C26	179.8°	90.0°
N6	C24	C25	O5	176.9°	90.0°
N6	C24	C26	S3	0.1°	90.0°
C24	N6	H25	C16	123.6°	90.0°
N6	C24	C26	H26	180.0°	90.0°
C24	N6	C16	S3	0.1°	90.0°
N6	C24	C25	N7	2.2°	90.0°
C24	C25	O5	N7	179.1°	90.0°
C25	C24	C26	S3	179.8°	90.0°
C25	C24	N6	H25	59.2°	90.0°
C25	C24	C26	H26	0.2°	90.0°
C24	C25	N7	C27	178.6°	90.0°
C24	C25	N7	H27	1.4°	90.0°
C25	C24	N6	C16	179.8°	90.0°
C26	C24	C25	O5	2.9°	90.0°
C24	C26	S3	H26	180.0°	90.0°
C26	C24	N6	H25	120.6°	90.0°
C24	C26	S3	C16	0.1°	90.0°
C26	C24	N6	C16	0.0°	90.0°
C26	C24	C25	N7	178.0°	90.0°
O5	C25	N7	C27	0.5°	90.0°
O5	C25	N7	H27	179.5°	90.0°
C26	S3	C16	N6	0.1°	90.0°
H25	N6	C16	S3	120.7°	90.0°
H26	C26	S3	C16	179.9°	90.0°
C27	N7	H27	C25	180.0°	90.0°
N7	C27	C28	C29	124.4°	90.0°
N7	C27	C28	H28	117.5°	90.0°
N7	C27	C29	H28	118.4°	90.0°
N7	C27	C28	O6	17.6°	90.0°
N7	C27	C29	C30	58.3°	90.0°
N7	C27	C29	H29	179.3°	90.0°
N7	C27	C29	H30	62.7°	90.0°
N7	C27	C28	N8	160.0°	90.0°
H27	N7	C27	C28	94.3°	90.0°
H27	N7	C27	C29	31.7°	90.0°
H27	N7	C27	H28	149.1°	90.0°
C28	C27	C29	H28	118.2°	90.0°
C27	C28	O6	N8	177.7°	90.0°
C28	C27	C29	C30	65.1°	90.0°
C28	C27	C29	H29	55.9°	90.0°
C28	C27	C29	H30	173.9°	90.0°
C27	C28	N8	C36	177.8°	90.0°
C27	C28	N8	C40	1.2°	90.0°
C28	C27	N7	C25	85.7°	90.0°
C29	C27	C28	O6	106.8°	90.0°
C27	C29	C30	H29	120.9°	90.0°
C27	C29	C30	H30	120.9°	90.0°
C27	C29	H29	H30	116.9°	90.0°
C27	C29	C30	C31	72.0°	90.0°
C27	C29	C30	C32	108.4°	90.0°
C29	C27	N7	C25	148.2°	90.0°
C29	C27	C28	N8	75.6°	90.0°
H28	C27	C28	O6	135.1°	90.0°
H28	C27	C29	C30	176.7°	90.0°
H28	C27	C29	H29	62.3°	90.0°
H28	C27	C29	H30	55.7°	90.0°
H28	C27	N7	C25	30.9°	90.0°
H28	C27	C28	N8	42.6°	90.0°
O6	C28	N8	C36	0.2°	90.0°
O6	C28	N8	C40	178.7°	90.0°
C30	C29	H29	H30	117.0°	90.0°
C29	C30	C31	C32	179.5°	90.0°
C29	C30	C31	C33	179.5°	90.0°
C29	C30	C31	H31	0.5°	90.0°
C29	C30	C32	C34	179.5°	90.0°
C29	C30	C32	H32	0.5°	90.0°
H29	C29	C30	C31	167.0°	90.0°
H29	C29	C30	C32	12.5°	90.0°
H30	C29	C30	C31	48.9°	90.0°
H30	C29	C30	C32	130.6°	90.0°
C30	C31	C33	H31	180.0°	90.0°
C31	C30	C32	C34	0.1°	90.0°
C31	C30	C32	H32	179.9°	90.0°
C30	C31	C33	C35	0.2°	90.0°
C30	C31	C33	H33	179.8°	90.0°
C32	C30	C31	C33	0.0°	90.0°
C32	C30	C31	H31	180.0°	90.0°
C30	C32	C34	H32	180.0°	90.0°
C30	C32	C34	C35	0.0°	90.0°
C30	C32	C34	H34	180.0°	90.0°
C31	C33	C35	H33	180.0°	90.0°
C31	C33	C35	C34	0.2°	90.0°
C31	C33	C35	O7	179.9°	90.0°
H31	C31	C33	C35	179.8°	90.0°
H31	C31	C33	H33	0.1°	90.0°
C32	C34	C35	C33	0.1°	90.0°
C32	C34	C35	H34	180.0°	90.0°
C32	C34	C35	O7	179.8°	90.0°
H32	C32	C34	C35	180.0°	90.0°
H32	C32	C34	H34	0.0°	90.0°
C33	C35	C34	O7	179.7°	90.0°
C33	C35	C34	H34	179.8°	90.0°
C33	C35	O7	H35	180.0°	90.0°
H33	C33	C35	C34	179.8°	90.0°
H33	C33	C35	O7	0.1°	90.0°
C34	C35	O7	H35	0.3°	90.0°
H34	C34	C35	O7	0.2°	90.0°
N8	C36	C37	C39	127.6°	90.0°
N8	C36	C37	H36	116.1°	90.0°
N8	C36	C39	H36	120.4°	90.0°
N8	C36	C37	C41	144.7°	90.0°
N8	C36	C37	H37	94.3°	90.0°
N8	C36	C37	C38	22.3°	90.0°
C36	N8	C40	C28	179.2°	90.0°
C36	N8	C40	C38	24.1°	90.0°
C36	N8	C40	H40	143.4°	90.0°
C36	N8	C40	H41	95.1°	90.0°
N8	C36	C39	N9	117.7°	90.0°
N8	C36	C39	S4	63.9°	90.0°
C37	C36	C39	H36	116.4°	90.0°
C36	C37	C41	H37	121.8°	90.0°
C36	C37	C41	C38	115.8°	90.0°
C36	C37	H37	C38	112.1°	90.0°
C36	C37	C38	H38	153.9°	90.0°
C36	C37	C38	O8	81.6°	90.0°
C37	C36	N8	C40	0.7°	90.0°
C36	C37	C38	C40	36.4°	90.0°
C36	C37	C41	H42	180.0°	90.0°
C36	C37	C41	H43	60.0°	90.0°
C36	C37	C41	H44	60.0°	90.0°
C37	C36	N8	C28	178.4°	90.0°
C37	C36	C39	N9	119.1°	90.0°
C37	C36	C39	S4	59.3°	90.0°
C39	C36	C37	C41	87.8°	90.0°
C39	C36	C37	H37	33.3°	90.0°
C39	C36	C37	C38	149.8°	90.0°
C39	C36	N8	C40	123.2°	90.0°
C36	C39	N9	C42	177.4°	90.0°
C36	C39	S4	C44	177.3°	90.0°
C36	C39	N9	H45	57.0°	90.0°
C39	C36	N8	C28	57.7°	90.0°
C36	C39	N9	S4	178.6°	90.0°
H36	C36	C37	C41	28.6°	90.0°
H36	C36	C37	H37	149.7°	90.0°
H36	C36	C37	C38	93.8°	90.0°
H36	C36	N8	C40	116.6°	90.0°
H36	C36	N8	C28	62.5°	90.0°
H36	C36	C39	N9	2.7°	90.0°
H36	C36	C39	S4	175.7°	90.0°
C41	C37	H37	C38	124.9°	90.0°
C41	C37	C38	H38	84.9°	90.0°
C41	C37	C38	O8	39.6°	90.0°
C41	C37	C38	C40	157.7°	90.0°
C37	C41	H42	H43	120.0°	90.0°
C37	C41	H42	H44	120.0°	90.0°
C37	C41	H43	H44	120.0°	90.0°
H37	C37	C38	H38	37.1°	90.0°
H37	C37	C38	O8	161.6°	90.0°
H37	C37	C38	C40	80.4°	90.0°
H37	C37	C41	H42	58.2°	90.0°
H37	C37	C41	H43	61.8°	90.0°
H37	C37	C41	H44	178.2°	90.0°
C37	C38	H38	O8	124.6°	90.0°
C37	C38	H38	C40	112.7°	90.0°
C37	C38	O8	C40	113.6°	90.0°
C37	C38	O8	H39	180.0°	90.0°
C37	C38	C40	N8	37.7°	90.0°
C37	C38	C40	H40	157.0°	90.0°
C37	C38	C40	H41	81.5°	90.0°
C38	C37	C41	H42	64.2°	90.0°
C38	C37	C41	H43	175.8°	90.0°
C38	C37	C41	H44	55.8°	90.0°
H38	C38	O8	C40	122.8°	90.0°
H38	C38	O8	H39	56.5°	90.0°
H38	C38	C40	N8	155.0°	90.0°
H38	C38	C40	H40	85.8°	90.0°
H38	C38	C40	H41	35.7°	90.0°
O8	C38	C40	N8	81.5°	90.0°
O8	C38	C40	H40	37.8°	90.0°
O8	C38	C40	H41	159.2°	90.0°
H39	O8	C38	C40	66.3°	90.0°
N8	C40	C38	H40	119.3°	90.0°
N8	C40	C38	H41	119.3°	90.0°
N8	C40	H40	H41	122.1°	90.0°
C38	C40	H40	H41	122.1°	90.0°
C38	C40	N8	C28	155.0°	90.0°
H40	C40	N8	C28	35.8°	90.0°
H41	C40	N8	C28	85.7°	90.0°
H42	C41	H43	H44	120.0°	90.0°
N9	C42	C43	C44	179.3°	90.0°
N9	C42	C44	S4	0.6°	90.0°
C42	N9	H45	C39	122.8°	90.0°
N9	C42	C44	H46	179.4°	90.0°
C42	N9	C39	S4	1.1°	90.0°
N9	C42	C43	N10	176.7°	90.0°
N9	C42	C43	S5	3.1°	90.0°
C43	C42	C44	S4	179.9°	90.0°
C43	C42	N9	H45	58.6°	90.0°
C43	C42	C44	H46	0.1°	90.0°
C42	C43	N10	C45	179.1°	90.0°
C42	C43	S5	C47	179.4°	90.0°
C42	C43	N10	H47	60.3°	90.0°
C43	C42	N9	C39	179.0°	90.0°
C42	C43	N10	S5	179.9°	90.0°
C42	C44	S4	H46	180.0°	90.0°
C44	C42	N9	H45	120.8°	90.0°
C44	C42	N9	C39	0.3°	90.0°
C42	C44	S4	C39	1.0°	90.0°
C44	C42	C43	N10	2.6°	90.0°
C44	C42	C43	S5	177.6°	90.0°
C44	S4	C39	N9	1.2°	90.0°
H45	N9	C39	S4	121.6°	90.0°
H46	C44	S4	C39	179.0°	90.0°
N10	C45	C46	C47	179.7°	90.0°
N10	C45	C47	S5	0.4°	90.0°
C45	N10	H47	C43	123.7°	90.0°
N10	C45	C47	H48	179.6°	90.0°
N10	C45	C46	C1	29.8°	90.0°
C45	N10	C43	S5	0.8°	90.0°
N10	C45	C46	N11	150.6°	90.0°
C46	C45	C47	S5	179.3°	90.0°
C46	C45	N10	H47	60.4°	90.0°
C46	C45	C47	H48	0.7°	90.0°
C45	C46	N11	C48	179.7°	90.0°
C45	C46	C1	N11	179.6°	90.0°
C46	C45	N10	C43	179.0°	90.0°
C45	C47	S5	H48	180.0°	90.0°
C47	C45	N10	H47	119.9°	90.0°
C47	C45	C46	C1	150.5°	90.0°
C47	C45	N10	C43	0.8°	90.0°
C45	C47	S5	C43	0.0°	90.0°
C47	C45	C46	N11	29.1°	90.0°
C47	S5	C43	N10	0.5°	90.0°
H47	N10	C43	S5	119.8°	90.0°
H48	C47	S5	C43	180.0°	90.0°
N11	C48	C49	C50	178.0°	90.0°
N11	C48	C50	H49	121.6°	90.0°
N11	C48	C50	H50	121.0°	90.0°
C48	N11	C46	C1	0.0°	90.0°
N11	C48	C50	C3	0.3°	90.0°
N11	C48	C49	N12	161.2°	90.0°
N11	C48	C49	S6	17.0°	90.0°
C49	C48	C50	H49	56.4°	90.0°
C49	C48	C50	H50	61.1°	90.0°
C48	C49	N12	C51	178.5°	90.0°
C48	C49	S6	C53	178.6°	90.0°
C48	C49	N12	H51	57.7°	90.0°
C49	C48	C50	C3	177.7°	90.0°
C49	C48	N11	C46	177.6°	90.0°
C48	C49	N12	S6	178.3°	90.0°
C48	C50	H49	H50	115.8°	90.0°
C48	C50	H49	C3	128.3°	90.0°
C48	C50	H50	C3	128.3°	90.0°
C50	C48	N11	C46	0.4°	90.0°
C50	C48	C49	N12	16.9°	90.0°
C50	C48	C49	S6	165.0°	90.0°
H49	C50	H50	C3	115.9°	90.0°
N12	C51	C52	C53	179.6°	90.0°
N12	C51	C52	O9	179.4°	90.0°
N12	C51	C53	S6	0.1°	90.0°
C51	N12	H51	C49	125.2°	90.0°
N12	C51	C53	H52	179.9°	90.0°
C51	N12	C49	S6	0.2°	90.0°
N12	C51	C52	N13	0.1°	90.0°
C51	C52	O9	N13	179.2°	90.0°
C52	C51	C53	S6	179.5°	90.0°
C52	C51	N12	H51	58.8°	90.0°
C52	C51	C53	H52	0.5°	90.0°
C51	C52	N13	H53	179.3°	90.0°
C51	C52	N13	H54	0.7°	90.0°
C52	C51	N12	C49	179.7°	90.0°
C53	C51	C52	O9	0.2°	90.0°
C51	C53	S6	H52	180.0°	90.0°
C53	C51	N12	H51	120.8°	90.0°
C53	C51	N12	C49	0.1°	90.0°
C51	C53	S6	C49	0.2°	90.0°
C53	C51	C52	N13	179.4°	90.0°
O9	C52	N13	H53	0.0°	90.0°
O9	C52	N13	H54	180.0°	90.0°
C53	S6	C49	N12	0.2°	90.0°
H51	N12	C49	S6	120.6°	90.0°
H52	C53	S6	C49	179.8°	90.0°
H53	N13	H54	C52	180.0°	90.0°
C46	C1	C2	N1	39.3°	90.0°
C46	C1	C2	S1	140.4°	90.0°
C46	C1	C3	C50	0.7°	90.0°

Release date:	2012-12-26
Last modified:	2023-11-03
Processing site:	PDBE