PRD_000225

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	0.00Å	1.58Å
C1	C3	sing	0.00Å	1.43Å
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	1.37Å
C4	C5	sing	0.00Å	1.58Å
C4	C6	doub	0.00Å	1.38Å
C5	O1	doub	0.00Å	1.24Å
C6	S1	sing	0.00Å	1.73Å
C6	H4	sing	0.00Å	1.08Å
N2	C7	sing	0.00Å	1.49Å
N2	H5	sing	0.00Å	1.00Å
C7	C8	sing	0.00Å	1.55Å
C7	C9	sing	0.00Å	1.56Å
C7	H6	sing	0.00Å	1.10Å
C9	C10	sing	0.00Å	1.56Å
C9	H7	sing	0.00Å	1.10Å
C9	H8	sing	0.00Å	1.10Å
C10	O2	doub	0.00Å	1.24Å
C10	N3	sing	0.00Å	1.34Å
N3	C11	sing	0.00Å	1.48Å
N3	H9	sing	0.00Å	1.00Å
C11	H10	sing	0.00Å	1.10Å
C11	H11	sing	0.00Å	1.10Å
C11	H12	sing	0.00Å	1.10Å
N4	C12	sing	0.00Å	1.37Å
C12	C13	sing	0.00Å	1.57Å
C12	C14	doub	0.00Å	1.39Å
C13	O3	doub	0.00Å	1.24Å
C14	S2	sing	0.00Å	1.72Å
C14	C15	sing	0.00Å	1.55Å
C15	H13	sing	0.00Å	1.10Å
C15	H14	sing	0.00Å	1.10Å
C15	H15	sing	0.00Å	1.10Å
N5	C16	sing	0.00Å	1.48Å
N5	H16	sing	0.00Å	1.00Å
C16	C17	sing	0.00Å	1.56Å
C16	C18	sing	0.00Å	1.58Å
C16	H17	sing	0.00Å	1.10Å
C18	C19	sing	0.00Å	1.55Å
C18	C20	sing	0.00Å	1.54Å
C18	H18	sing	0.00Å	1.10Å
C19	H19	sing	0.00Å	1.10Å
C19	H20	sing	0.00Å	1.10Å
C19	H21	sing	0.00Å	1.10Å
C20	H22	sing	0.00Å	1.10Å
C20	H23	sing	0.00Å	1.10Å
C20	H24	sing	0.00Å	1.10Å
N6	C21	sing	0.00Å	1.38Å
C21	C22	sing	0.00Å	1.60Å
C21	C23	doub	0.00Å	1.41Å
C22	O4	doub	0.00Å	1.24Å
C23	S3	sing	0.00Å	1.72Å
C23	C24	sing	0.00Å	1.55Å
C24	O5	sing	0.00Å	1.45Å
O5	C25	sing	0.00Å	1.45Å
C24	H25	sing	0.00Å	1.10Å
C24	H26	sing	0.00Å	1.10Å
C25	H27	sing	0.00Å	1.10Å
C25	H28	sing	0.00Å	1.10Å
C25	H29	sing	0.00Å	1.10Å
N7	C26	sing	0.00Å	1.51Å
N7	H30	sing	0.00Å	1.00Å
C26	C27	sing	0.00Å	1.54Å
C26	H31	sing	0.00Å	1.10Å
C26	H32	sing	0.00Å	1.10Å
C27	O6	doub	0.00Å	1.25Å
N8	C28	sing	0.00Å	1.53Å
C28	C29	sing	0.00Å	1.56Å
C28	C30	sing	0.00Å	1.57Å
C30	O7	sing	0.00Å	1.45Å
C30	C31	sing	0.00Å	1.58Å
C31	C32	sing	0.00Å	1.50Å	Aromatic
C31	C36	doub	0.00Å	1.38Å	Aromatic
C32	C33	doub	0.00Å	1.44Å	Aromatic
C33	C34	sing	0.00Å	1.40Å	Aromatic
C34	C35	doub	0.00Å	1.42Å	Aromatic
C35	C36	sing	0.00Å	1.41Å	Aromatic
N8	H33	sing	0.00Å	1.00Å
C28	H34	sing	0.00Å	1.10Å
C30	H35	sing	0.00Å	1.10Å
O7	H36	sing	0.00Å	0.95Å
C32	H37	sing	0.00Å	1.08Å
C36	H38	sing	0.00Å	1.08Å
C33	H39	sing	0.00Å	1.08Å
C34	H40	sing	0.00Å	1.08Å
C35	H41	sing	0.00Å	1.08Å
N9	C37	sing	0.00Å	1.36Å
C37	C38	sing	0.00Å	1.40Å
C37	C39	doub	0.00Å	1.37Å
C39	S4	sing	0.00Å	1.74Å
C39	H42	sing	0.00Å	1.08Å
N10	C40	sing	0.00Å	1.38Å
C40	C41	sing	0.00Å	1.42Å
C40	C42	doub	0.00Å	1.40Å
C42	S5	sing	0.00Å	1.69Å
C42	H43	sing	0.00Å	1.08Å
N11	C43	doub	0.00Å	1.32Å
C43	C44	sing	0.00Å	1.54Å
C43	C45	sing	0.00Å	1.43Å
C45	H44	sing	0.00Å	1.10Å
C45	H45	sing	0.00Å	1.10Å
N12	C46	sing	0.00Å	1.38Å
C46	C47	sing	0.00Å	1.50Å
C46	C48	doub	0.00Å	1.37Å
C48	S6	sing	0.00Å	1.71Å
C48	H46	sing	0.00Å	1.08Å
N13	C49	sing	0.00Å	1.47Å
C49	C50	sing	0.00Å	1.55Å
C49	C51	sing	0.00Å	1.52Å
C49	H47	sing	0.00Å	1.10Å
C50	O8	doub	0.00Å	1.23Å
C51	O9	sing	0.00Å	1.44Å
C51	H48	sing	0.00Å	1.10Å
C51	H49	sing	0.00Å	1.10Å
N14	C52	sing	0.00Å	1.50Å
N14	C56	sing	0.00Å	1.48Å
C52	C53	sing	0.00Å	1.53Å
C52	C54	sing	0.00Å	1.54Å
C52	H50	sing	0.00Å	1.10Å
C53	O10	doub	0.00Å	1.22Å
C54	C55	sing	0.00Å	1.56Å
C54	H51	sing	0.00Å	1.10Å
C54	H52	sing	0.00Å	1.10Å
C55	C56	sing	0.00Å	1.54Å
C55	H53	sing	0.00Å	1.10Å
C55	H54	sing	0.00Å	1.10Å
C56	H55	sing	0.00Å	1.10Å
C56	H56	sing	0.00Å	1.10Å
N15	H57	sing	0.00Å	1.00Å
N15	H58	sing	0.00Å	1.00Å
C1	C41	sing	0.00Å	1.47Å
C2	S1	sing	0.00Å	1.72Å
C2	N1	doub	0.00Å	1.32Å
C3	C45	sing	0.00Å	1.42Å
C5	N2	sing	0.00Å	1.36Å
C8	S2	sing	0.00Å	1.71Å
C8	N4	doub	0.00Å	1.31Å
C13	N5	sing	0.00Å	1.35Å
C17	S3	sing	0.00Å	1.70Å
C17	N6	doub	0.00Å	1.34Å
C22	N7	sing	0.00Å	1.38Å
C27	N8	sing	0.00Å	1.37Å
C29	N9	doub	0.00Å	1.29Å
C29	S4	sing	0.00Å	1.74Å
C38	S5	sing	0.00Å	1.71Å
C38	N10	doub	0.00Å	1.31Å
C41	N11	doub	0.00Å	1.34Å
C44	S6	sing	0.00Å	1.71Å
C44	N12	doub	0.00Å	1.32Å
C47	O9	sing	0.00Å	1.35Å
C47	N13	doub	0.00Å	1.52Å
C53	N15	sing	0.00Å	1.35Å
C50	N14	sing	0.00Å	1.38Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	117.7°	90.0°
C2	C1	H1	90.4°	90.0°
C2	C1	C41	125.0°	90.0°
C1	C2	S1	123.8°	90.0°
C1	C2	N1	123.5°	90.0°
C3	C1	H1	90.4°	90.0°
C1	C3	H2	106.7°	90.0°
C1	C3	H3	106.7°	90.0°
C3	C1	C41	117.3°	90.0°
C1	C3	C45	120.2°	90.0°
H1	C1	C41	90.4°	90.0°
H2	C3	H3	109.5°	90.0°
H2	C3	C45	106.7°	90.0°
H3	C3	C45	106.7°	90.0°
N1	C4	C5	122.3°	90.0°
N1	C4	C6	113.6°	90.0°
C4	N1	C2	113.0°	90.0°
C5	C4	C6	124.1°	90.0°
C4	C5	O1	121.1°	90.0°
C4	C5	N2	115.6°	90.0°
C4	C6	S1	109.9°	90.0°
C4	C6	H4	125.0°	90.0°
O1	C5	N2	123.2°	90.0°
S1	C6	H4	125.0°	90.0°
C6	S1	C2	90.1°	90.0°
C7	N2	H5	118.6°	90.0°
N2	C7	C8	113.9°	90.0°
N2	C7	C9	106.8°	90.0°
N2	C7	H6	109.1°	90.0°
C7	N2	C5	122.7°	90.0°
H5	N2	C5	118.6°	90.0°
C8	C7	C9	110.3°	90.0°
C8	C7	H6	108.3°	90.0°
C7	C8	S2	125.8°	90.0°
C7	C8	N4	120.6°	90.0°
C9	C7	H6	108.2°	90.0°
C7	C9	C10	120.2°	90.0°
C7	C9	H7	106.7°	90.0°
C7	C9	H8	106.7°	90.0°
C10	C9	H7	106.8°	90.0°
C10	C9	H8	106.7°	90.0°
C9	C10	O2	120.9°	90.0°
C9	C10	N3	115.9°	90.0°
H7	C9	H8	109.5°	90.0°
O2	C10	N3	123.2°	90.0°
C10	N3	C11	122.2°	90.0°
C10	N3	H9	118.9°	90.0°
C11	N3	H9	118.9°	90.0°
N3	C11	H10	109.5°	90.0°
N3	C11	H11	109.5°	90.0°
N3	C11	H12	109.5°	90.0°
H10	C11	H11	109.4°	90.0°
H10	C11	H12	109.5°	90.0°
H11	C11	H12	109.5°	90.0°
N4	C12	C13	118.8°	90.0°
N4	C12	C14	113.2°	90.0°
C12	N4	C8	113.0°	90.0°
C13	C12	C14	127.9°	90.0°
C12	C13	O3	122.0°	90.0°
C12	C13	N5	113.6°	90.0°
C12	C14	S2	109.7°	90.0°
C12	C14	C15	127.7°	90.0°
O3	C13	N5	124.4°	90.0°
S2	C14	C15	122.6°	90.0°
C14	S2	C8	90.5°	90.0°
C14	C15	H13	109.5°	90.0°
C14	C15	H14	109.4°	90.0°
C14	C15	H15	109.5°	90.0°
H13	C15	H14	109.5°	90.0°
H13	C15	H15	109.4°	90.0°
H14	C15	H15	109.5°	90.0°
C16	N5	H16	117.9°	90.0°
N5	C16	C17	104.6°	90.0°
N5	C16	C18	111.8°	90.0°
N5	C16	H17	107.7°	90.0°
C16	N5	C13	124.2°	90.0°
H16	N5	C13	117.9°	90.0°
C17	C16	C18	118.9°	90.0°
C17	C16	H17	106.8°	90.0°
C16	C17	S3	121.3°	90.0°
C16	C17	N6	124.8°	90.0°
C18	C16	H17	106.6°	90.0°
C16	C18	C19	115.0°	90.0°
C16	C18	C20	113.7°	90.0°
C16	C18	H18	107.0°	90.0°
C19	C18	C20	106.0°	90.0°
C19	C18	H18	107.4°	90.0°
C18	C19	H19	109.5°	90.0°
C18	C19	H20	109.5°	90.0°
C18	C19	H21	109.5°	90.0°
C20	C18	H18	107.4°	90.0°
C18	C20	H22	109.5°	90.0°
C18	C20	H23	109.5°	90.0°
C18	C20	H24	109.5°	90.0°
H19	C19	H20	109.5°	90.0°
H19	C19	H21	109.5°	90.0°
H20	C19	H21	109.5°	90.0°
H22	C20	H23	109.5°	90.0°
H22	C20	H24	109.5°	90.0°
H23	C20	H24	109.5°	90.0°
N6	C21	C22	120.8°	90.0°
N6	C21	C23	112.1°	90.0°
C21	N6	C17	112.9°	90.0°
C22	C21	C23	127.2°	90.0°
C21	C22	O4	120.3°	90.0°
C21	C22	N7	116.5°	90.0°
C21	C23	S3	110.3°	90.0°
C21	C23	C24	128.8°	90.0°
O4	C22	N7	123.2°	90.0°
S3	C23	C24	120.9°	90.0°
C23	S3	C17	90.9°	90.0°
C23	C24	O5	111.1°	90.0°
C23	C24	H25	109.0°	90.0°
C23	C24	H26	109.1°	90.0°
C24	O5	C25	117.2°	90.0°
O5	C24	H25	109.0°	90.0°
O5	C24	H26	109.1°	90.0°
O5	C25	H27	109.5°	90.0°
O5	C25	H28	109.4°	90.0°
O5	C25	H29	109.5°	90.0°
H25	C24	H26	109.5°	90.0°
H27	C25	H28	109.5°	90.0°
H27	C25	H29	109.4°	90.0°
H28	C25	H29	109.5°	90.0°
C26	N7	H30	118.0°	90.0°
N7	C26	C27	113.0°	90.0°
N7	C26	H31	108.6°	90.0°
N7	C26	H32	108.6°	90.0°
C26	N7	C22	124.0°	90.0°
H30	N7	C22	118.0°	90.0°
C27	C26	H31	108.6°	90.0°
C27	C26	H32	108.6°	90.0°
C26	C27	O6	118.2°	90.0°
C26	C27	N8	119.7°	90.0°
H31	C26	H32	109.5°	90.0°
O6	C27	N8	122.1°	90.0°
N8	C28	C29	108.3°	90.0°
N8	C28	C30	114.7°	90.0°
C28	N8	H33	121.0°	90.0°
N8	C28	H34	107.2°	90.0°
C28	N8	C27	118.0°	90.0°
C29	C28	C30	112.7°	90.0°
C29	C28	H34	106.9°	90.0°
C28	C29	N9	121.0°	90.0°
C28	C29	S4	125.2°	90.0°
C28	C30	O7	109.7°	90.0°
C28	C30	C31	115.3°	90.0°
C30	C28	H34	106.7°	90.0°
C28	C30	H35	107.2°	90.0°
O7	C30	C31	108.5°	90.0°
O7	C30	H35	108.8°	90.0°
C30	O7	H36	109.5°	90.0°
C30	C31	C32	125.1°	90.0°
C30	C31	C36	116.4°	90.0°
C31	C30	H35	107.1°	90.0°
C32	C31	C36	118.5°	90.0°
C31	C32	C33	118.5°	90.0°
C31	C32	H37	120.7°	90.0°
C31	C36	C35	122.5°	90.0°
C31	C36	H38	118.7°	90.0°
C32	C33	C34	119.8°	90.0°
C33	C32	H37	120.8°	90.0°
C32	C33	H39	120.1°	90.0°
C33	C34	C35	121.3°	90.0°
C34	C33	H39	120.1°	90.0°
C33	C34	H40	119.4°	90.0°
C34	C35	C36	119.4°	90.0°
C35	C34	H40	119.3°	90.0°
C34	C35	H41	120.3°	90.0°
C35	C36	H38	118.8°	90.0°
C36	C35	H41	120.3°	90.0°
H33	N8	C27	121.0°	90.0°
N9	C37	C38	119.5°	90.0°
N9	C37	C39	114.3°	90.0°
C37	N9	C29	113.3°	90.0°
C38	C37	C39	126.2°	90.0°
C37	C38	S5	116.1°	90.0°
C37	C38	N10	129.1°	90.0°
C37	C39	S4	109.7°	90.0°
C37	C39	H42	125.2°	90.0°
S4	C39	H42	125.2°	90.0°
C39	S4	C29	88.9°	90.0°
N10	C40	C41	123.0°	90.0°
N10	C40	C42	113.1°	90.0°
C40	N10	C38	111.3°	90.0°
C41	C40	C42	123.9°	90.0°
C40	C41	C1	125.7°	90.0°
C40	C41	N11	115.5°	90.0°
C40	C42	S5	110.7°	90.0°
C40	C42	H43	124.7°	90.0°
S5	C42	H43	124.6°	90.0°
C42	S5	C38	90.0°	90.0°
N11	C43	C44	115.6°	90.0°
N11	C43	C45	120.2°	90.0°
C43	N11	C41	125.1°	90.0°
C44	C43	C45	124.2°	90.0°
C43	C44	S6	120.3°	90.0°
C43	C44	N12	125.5°	90.0°
C43	C45	H44	107.2°	90.0°
C43	C45	H45	107.2°	90.0°
C43	C45	C3	118.3°	90.0°
H44	C45	H45	109.5°	90.0°
H44	C45	C3	107.2°	90.0°
H45	C45	C3	107.2°	90.0°
N12	C46	C47	123.3°	90.0°
N12	C46	C48	115.0°	90.0°
C46	N12	C44	111.0°	90.0°
C47	C46	C48	121.7°	90.0°
C46	C47	O9	129.4°	90.0°
C46	C47	N13	119.9°	90.0°
C46	C48	S6	109.6°	90.0°
C46	C48	H46	125.2°	90.0°
S6	C48	H46	125.2°	90.0°
C48	S6	C44	90.3°	90.0°
N13	C49	C50	109.3°	90.0°
N13	C49	C51	103.7°	90.0°
N13	C49	H47	108.4°	90.0°
C49	N13	C47	105.2°	90.0°
C50	C49	C51	119.5°	90.0°
C50	C49	H47	107.5°	90.0°
C49	C50	O8	119.8°	90.0°
C49	C50	N14	117.4°	90.0°
C51	C49	H47	107.9°	90.0°
C49	C51	O9	107.5°	90.0°
C49	C51	H48	110.0°	90.0°
C49	C51	H49	109.9°	90.0°
O8	C50	N14	122.7°	90.0°
O9	C51	H48	109.9°	90.0°
O9	C51	H49	109.9°	90.0°
C51	O9	C47	108.3°	90.0°
H48	C51	H49	109.5°	90.0°
C52	N14	C56	110.5°	90.0°
N14	C52	C53	112.4°	90.0°
N14	C52	C54	106.1°	90.0°
N14	C52	H50	109.7°	90.0°
C52	N14	C50	122.0°	90.0°
N14	C56	C55	102.8°	90.0°
N14	C56	H55	111.1°	90.0°
N14	C56	H56	111.1°	90.0°
C56	N14	C50	127.4°	90.0°
C53	C52	C54	109.9°	90.0°
C53	C52	H50	109.3°	90.0°
C52	C53	O10	120.5°	90.0°
C52	C53	N15	116.3°	90.0°
C54	C52	H50	109.3°	90.0°
C52	C54	C55	104.5°	90.0°
C52	C54	H51	110.7°	90.0°
C52	C54	H52	110.7°	90.0°
O10	C53	N15	123.2°	90.0°
C55	C54	H51	110.7°	90.0°
C55	C54	H52	110.7°	90.0°
C54	C55	C56	105.2°	90.0°
C54	C55	H53	110.5°	90.0°
C54	C55	H54	110.5°	90.0°
H51	C54	H52	109.5°	90.0°
C56	C55	H53	110.5°	90.0°
C56	C55	H54	110.5°	90.0°
C55	C56	H55	111.1°	90.0°
C55	C56	H56	111.1°	90.0°
H53	C55	H54	109.5°	90.0°
H55	C56	H56	109.5°	90.0°
H57	N15	H58	120.0°	90.0°
H57	N15	C53	120.0°	90.0°
H58	N15	C53	120.0°	90.0°
C1	C41	N11	118.8°	90.0°
S1	C2	N1	112.7°	90.0°
S2	C8	N4	113.6°	90.0°
S3	C17	N6	113.8°	90.0°
N9	C29	S4	113.9°	90.0°
S5	C38	N10	114.8°	90.0°
S6	C44	N12	114.1°	90.0°
O9	C47	N13	110.7°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	H1	90.6°	90.0°
C2	C1	C3	C41	178.8°	90.0°
C2	C1	H1	C41	125.0°	90.0°
C2	C1	C3	H2	60.9°	90.0°
C2	C1	C3	H3	56.1°	90.0°
C1	C2	N1	C4	170.2°	90.0°
C1	C2	S1	C6	171.7°	90.0°
C2	C1	C41	C40	1.6°	90.0°
C1	C2	S1	N1	179.3°	90.0°
C2	C1	C3	C45	177.6°	90.0°
C2	C1	C41	N11	179.9°	90.0°
C3	C1	H1	C41	117.3°	90.0°
C1	C3	H2	H3	115.2°	90.0°
C1	C3	H2	C45	129.7°	90.0°
C1	C3	H3	C45	129.7°	90.0°
C3	C1	C41	C40	177.1°	90.0°
C1	C3	C45	C43	1.4°	90.0°
C1	C3	C45	H44	119.9°	90.0°
C1	C3	C45	H45	122.6°	90.0°
C3	C1	C2	S1	49.0°	90.0°
C3	C1	C2	N1	131.8°	90.0°
C3	C1	C41	N11	1.4°	90.0°
H1	C1	C3	H2	29.8°	90.0°
H1	C1	C3	H3	146.7°	90.0°
H1	C1	C41	C40	92.3°	90.0°
H1	C1	C2	S1	41.7°	90.0°
H1	C1	C2	N1	137.6°	90.0°
H1	C1	C3	C45	91.8°	90.0°
H1	C1	C41	N11	89.2°	90.0°
H2	C3	H3	C45	115.2°	90.0°
H2	C3	C45	C43	120.2°	90.0°
H2	C3	C45	H44	118.6°	90.0°
H2	C3	C45	H45	1.1°	90.0°
H2	C3	C1	C41	120.4°	90.0°
H3	C3	C45	C43	122.9°	90.0°
H3	C3	C45	H44	1.6°	90.0°
H3	C3	C45	H45	115.9°	90.0°
H3	C3	C1	C41	122.6°	90.0°
N1	C4	C5	C6	178.5°	90.0°
N1	C4	C5	O1	168.2°	90.0°
N1	C4	C6	S1	0.0°	90.0°
N1	C4	C6	H4	179.9°	90.0°
C4	N1	C2	S1	9.2°	90.0°
N1	C4	C5	N2	14.6°	90.0°
C4	C5	O1	N2	177.0°	90.0°
C5	C4	C6	S1	178.5°	90.0°
C5	C4	C6	H4	1.5°	90.0°
C4	C5	N2	C7	176.2°	90.0°
C4	C5	N2	H5	3.7°	90.0°
C5	C4	N1	C2	172.7°	90.0°
C6	C4	C5	O1	13.3°	90.0°
C4	C6	S1	H4	180.0°	90.0°
C4	C6	S1	C2	4.1°	90.0°
C6	C4	N1	C2	5.9°	90.0°
C6	C4	C5	N2	163.9°	90.0°
O1	C5	N2	C7	0.9°	90.0°
O1	C5	N2	H5	179.1°	90.0°
C6	S1	C2	N1	7.7°	90.0°
H4	C6	S1	C2	175.9°	90.0°
C7	N2	H5	C5	180.0°	90.0°
N2	C7	C8	C9	120.1°	90.0°
N2	C7	C8	H6	121.6°	90.0°
N2	C7	C9	H6	117.4°	90.0°
N2	C7	C9	C10	70.1°	90.0°
N2	C7	C9	H7	168.4°	90.0°
N2	C7	C9	H8	51.4°	90.0°
N2	C7	C8	S2	4.3°	90.0°
N2	C7	C8	N4	175.0°	90.0°
H5	N2	C7	C8	81.6°	90.0°
H5	N2	C7	C9	40.5°	90.0°
H5	N2	C7	H6	157.3°	90.0°
C8	C7	C9	H6	118.3°	90.0°
C8	C7	C9	C10	54.2°	90.0°
C8	C7	C9	H7	67.3°	90.0°
C8	C7	C9	H8	175.7°	90.0°
C7	C8	N4	C12	179.0°	90.0°
C7	C8	S2	C14	179.9°	90.0°
C8	C7	N2	C5	98.4°	90.0°
C7	C8	S2	N4	179.4°	90.0°
C7	C9	C10	H7	121.5°	90.0°
C7	C9	C10	H8	121.5°	90.0°
C7	C9	H7	H8	115.1°	90.0°
C7	C9	C10	O2	36.2°	90.0°
C7	C9	C10	N3	143.4°	90.0°
C9	C7	N2	C5	139.5°	90.0°
C9	C7	C8	S2	124.5°	90.0°
C9	C7	C8	N4	54.9°	90.0°
H6	C7	C9	C10	172.6°	90.0°
H6	C7	C9	H7	51.0°	90.0°
H6	C7	C9	H8	66.0°	90.0°
H6	C7	N2	C5	22.7°	90.0°
H6	C7	C8	S2	117.3°	90.0°
H6	C7	C8	N4	63.4°	90.0°
C10	C9	H7	H8	115.2°	90.0°
C9	C10	O2	N3	179.5°	90.0°
C9	C10	N3	C11	131.6°	90.0°
C9	C10	N3	H9	48.4°	90.0°
H7	C9	C10	O2	157.7°	90.0°
H7	C9	C10	N3	21.9°	90.0°
H8	C9	C10	O2	85.3°	90.0°
H8	C9	C10	N3	95.2°	90.0°
O2	C10	N3	C11	48.9°	90.0°
O2	C10	N3	H9	131.1°	90.0°
C10	N3	C11	H9	180.0°	90.0°
C10	N3	C11	H10	180.0°	90.0°
C10	N3	C11	H11	60.0°	90.0°
C10	N3	C11	H12	60.0°	90.0°
N3	C11	H10	H11	120.0°	90.0°
N3	C11	H10	H12	120.0°	90.0°
N3	C11	H11	H12	120.0°	90.0°
H9	N3	C11	H10	0.0°	90.0°
H9	N3	C11	H11	120.0°	90.0°
H9	N3	C11	H12	120.1°	90.0°
H10	C11	H11	H12	120.0°	90.0°
N4	C12	C13	C14	179.5°	90.0°
N4	C12	C13	O3	170.4°	90.0°
N4	C12	C14	S2	2.3°	90.0°
N4	C12	C14	C15	177.0°	90.0°
C12	N4	C8	S2	0.5°	90.0°
N4	C12	C13	N5	9.6°	90.0°
C12	C13	O3	N5	180.0°	90.0°
C13	C12	C14	S2	178.3°	90.0°
C13	C12	C14	C15	2.5°	90.0°
C12	C13	N5	C16	178.9°	90.0°
C12	C13	N5	H16	1.0°	90.0°
C13	C12	N4	C8	178.7°	90.0°
C14	C12	C13	O3	10.2°	90.0°
C12	C14	S2	C15	179.3°	90.0°
C12	C14	C15	H13	179.2°	90.0°
C12	C14	C15	H14	59.1°	90.0°
C12	C14	C15	H15	60.9°	90.0°
C12	C14	S2	C8	1.6°	90.0°
C14	C12	N4	C8	1.8°	90.0°
C14	C12	C13	N5	169.8°	90.0°
O3	C13	N5	C16	1.0°	90.0°
O3	C13	N5	H16	179.0°	90.0°
S2	C14	C15	H13	0.0°	90.0°
S2	C14	C15	H14	120.0°	90.0°
S2	C14	C15	H15	120.0°	90.0°
C14	S2	C8	N4	0.7°	90.0°
C14	C15	H13	H14	120.0°	90.0°
C14	C15	H13	H15	120.0°	90.0°
C14	C15	H14	H15	120.0°	90.0°
C15	C14	S2	C8	177.6°	90.0°
H13	C15	H14	H15	120.0°	90.0°
C16	N5	H16	C13	180.0°	90.0°
N5	C16	C17	C18	125.6°	90.0°
N5	C16	C17	H17	114.0°	90.0°
N5	C16	C18	H17	117.4°	90.0°
N5	C16	C18	C19	44.6°	90.0°
N5	C16	C18	C20	167.0°	90.0°
N5	C16	C18	H18	74.5°	90.0°
N5	C16	C17	S3	132.7°	90.0°
N5	C16	C17	N6	42.7°	90.0°
H16	N5	C16	C17	46.4°	90.0°
H16	N5	C16	C18	83.6°	90.0°
H16	N5	C16	H17	159.7°	90.0°
C17	C16	C18	H17	120.5°	90.0°
C17	C16	C18	C19	77.5°	90.0°
C17	C16	C18	C20	45.0°	90.0°
C17	C16	C18	H18	163.4°	90.0°
C16	C17	N6	C21	174.4°	90.0°
C16	C17	S3	C23	173.9°	90.0°
C17	C16	N5	C13	133.6°	90.0°
C16	C17	S3	N6	175.9°	90.0°
C16	C18	C19	C20	126.5°	90.0°
C16	C18	C19	H18	118.9°	90.0°
C16	C18	C20	H18	118.2°	90.0°
C16	C18	C19	H19	180.0°	90.0°
C16	C18	C19	H20	60.0°	90.0°
C16	C18	C19	H21	60.0°	90.0°
C16	C18	C20	H22	180.0°	90.0°
C16	C18	C20	H23	60.0°	90.0°
C16	C18	C20	H24	60.0°	90.0°
C18	C16	N5	C13	96.5°	90.0°
C18	C16	C17	S3	101.7°	90.0°
C18	C16	C17	N6	82.9°	90.0°
H17	C16	C18	C19	162.0°	90.0°
H17	C16	C18	C20	75.5°	90.0°
H17	C16	C18	H18	42.9°	90.0°
H17	C16	N5	C13	20.2°	90.0°
H17	C16	C17	S3	18.7°	90.0°
H17	C16	C17	N6	156.7°	90.0°
C19	C18	C20	H18	114.5°	90.0°
C18	C19	H19	H20	120.0°	90.0°
C18	C19	H19	H21	120.0°	90.0°
C18	C19	H20	H21	120.0°	90.0°
C19	C18	C20	H22	52.7°	90.0°
C19	C18	C20	H23	67.3°	90.0°
C19	C18	C20	H24	172.7°	90.0°
C20	C18	C19	H19	53.5°	90.0°
C20	C18	C19	H20	173.5°	90.0°
C20	C18	C19	H21	66.6°	90.0°
C18	C20	H22	H23	120.0°	90.0°
C18	C20	H22	H24	120.0°	90.0°
C18	C20	H23	H24	120.0°	90.0°
H18	C18	C19	H19	61.1°	90.0°
H18	C18	C19	H20	58.9°	90.0°
H18	C18	C19	H21	178.9°	90.0°
H18	C18	C20	H22	61.8°	90.0°
H18	C18	C20	H23	178.2°	90.0°
H18	C18	C20	H24	58.2°	90.0°
H19	C19	H20	H21	120.0°	90.0°
H22	C20	H23	H24	120.0°	90.0°
N6	C21	C22	C23	178.4°	90.0°
N6	C21	C22	O4	170.9°	90.0°
N6	C21	C23	S3	1.9°	90.0°
N6	C21	C23	C24	177.9°	90.0°
C21	N6	C17	S3	1.3°	90.0°
N6	C21	C22	N7	10.0°	90.0°
C21	C22	O4	N7	179.0°	90.0°
C22	C21	C23	S3	179.6°	90.0°
C22	C21	C23	C24	0.6°	90.0°
C21	C22	N7	C26	178.8°	90.0°
C21	C22	N7	H30	1.2°	90.0°
C22	C21	N6	C17	179.0°	90.0°
C23	C21	C22	O4	10.7°	90.0°
C21	C23	S3	C24	179.9°	90.0°
C21	C23	C24	O5	155.3°	90.0°
C21	C23	C24	H25	84.5°	90.0°
C21	C23	C24	H26	35.0°	90.0°
C21	C23	S3	C17	2.2°	90.0°
C23	C21	N6	C17	0.4°	90.0°
C23	C21	C22	N7	168.4°	90.0°
O4	C22	N7	C26	0.2°	90.0°
O4	C22	N7	H30	179.8°	90.0°
S3	C23	C24	O5	24.6°	90.0°
S3	C23	C24	H25	95.7°	90.0°
S3	C23	C24	H26	144.8°	90.0°
C23	S3	C17	N6	2.0°	90.0°
C23	C24	O5	H25	120.2°	90.0°
C23	C24	O5	H26	120.3°	90.0°
C23	C24	O5	C25	176.4°	90.0°
C23	C24	H25	H26	119.2°	90.0°
C24	C23	S3	C17	177.7°	90.0°
O5	C24	H25	H26	119.3°	90.0°
C24	O5	C25	H27	180.0°	90.0°
C24	O5	C25	H28	60.0°	90.0°
C24	O5	C25	H29	60.0°	90.0°
C25	O5	C24	H25	63.4°	90.0°
C25	O5	C24	H26	56.1°	90.0°
O5	C25	H27	H28	120.0°	90.0°
O5	C25	H27	H29	120.0°	90.0°
O5	C25	H28	H29	120.0°	90.0°
H27	C25	H28	H29	120.0°	90.0°
C26	N7	H30	C22	180.0°	90.0°
N7	C26	C27	H31	120.5°	90.0°
N7	C26	C27	H32	120.5°	90.0°
N7	C26	H31	H32	118.4°	90.0°
N7	C26	C27	O6	17.5°	90.0°
N7	C26	C27	N8	162.0°	90.0°
H30	N7	C26	C27	87.7°	90.0°
H30	N7	C26	H31	151.8°	90.0°
H30	N7	C26	H32	32.8°	90.0°
C27	C26	H31	H32	118.4°	90.0°
C26	C27	O6	N8	179.5°	90.0°
C26	C27	N8	C28	179.2°	90.0°
C26	C27	N8	H33	0.8°	90.0°
C27	C26	N7	C22	92.4°	90.0°
H31	C26	C27	O6	103.0°	90.0°
H31	C26	N7	C22	28.2°	90.0°
H31	C26	C27	N8	77.4°	90.0°
H32	C26	C27	O6	138.0°	90.0°
H32	C26	N7	C22	147.1°	90.0°
H32	C26	C27	N8	41.5°	90.0°
O6	C27	N8	C28	0.3°	90.0°
O6	C27	N8	H33	179.6°	90.0°
N8	C28	C29	C30	128.0°	90.0°
N8	C28	C29	H34	115.2°	90.0°
N8	C28	C30	H34	118.5°	90.0°
N8	C28	C30	O7	87.7°	90.0°
N8	C28	C30	C31	35.1°	90.0°
C28	N8	H33	C27	180.0°	90.0°
N8	C28	C30	H35	154.3°	90.0°
N8	C28	C29	N9	141.5°	90.0°
N8	C28	C29	S4	39.5°	90.0°
C29	C28	C30	H34	117.0°	90.0°
C29	C28	C30	O7	36.8°	90.0°
C29	C28	C30	C31	159.6°	90.0°
C29	C28	N8	H33	84.4°	90.0°
C29	C28	C30	H35	81.2°	90.0°
C28	C29	N9	C37	178.4°	90.0°
C28	C29	S4	C39	178.4°	90.0°
C29	C28	N8	C27	95.7°	90.0°
C28	C29	N9	S4	179.1°	90.0°
C28	C30	O7	C31	126.8°	90.0°
C28	C30	O7	H35	117.0°	90.0°
C28	C30	C31	H35	119.2°	90.0°
C28	C30	C31	C32	89.5°	90.0°
C28	C30	C31	C36	90.2°	90.0°
C30	C28	N8	H33	42.4°	90.0°
C28	C30	O7	H36	180.0°	90.0°
C30	C28	N8	C27	137.5°	90.0°
C30	C28	C29	N9	90.5°	90.0°
C30	C28	C29	S4	88.5°	90.0°
O7	C30	C31	H35	117.3°	90.0°
O7	C30	C31	C32	147.1°	90.0°
O7	C30	C31	C36	33.3°	90.0°
O7	C30	C28	H34	153.7°	90.0°
C30	C31	C32	C36	179.7°	90.0°
C30	C31	C32	C33	179.5°	90.0°
C30	C31	C36	C35	179.2°	90.0°
C31	C30	C28	H34	83.4°	90.0°
C31	C30	O7	H36	53.3°	90.0°
C30	C31	C32	H37	0.5°	90.0°
C30	C31	C36	H38	0.8°	90.0°
C31	C32	C33	H37	180.0°	90.0°
C31	C32	C33	C34	0.0°	90.0°
C32	C31	C36	C35	1.1°	90.0°
C32	C31	C30	H35	29.8°	90.0°
C32	C31	C36	H38	178.9°	90.0°
C31	C32	C33	H39	180.0°	90.0°
C36	C31	C32	C33	0.8°	90.0°
C31	C36	C35	C34	0.5°	90.0°
C31	C36	C35	H38	180.0°	90.0°
C36	C31	C30	H35	150.5°	90.0°
C36	C31	C32	H37	179.2°	90.0°
C31	C36	C35	H41	179.5°	90.0°
C32	C33	C34	H39	180.0°	90.0°
C32	C33	C34	C35	0.7°	90.0°
C32	C33	C34	H40	179.3°	90.0°
C33	C34	C35	H40	180.0°	90.0°
C33	C34	C35	C36	0.4°	90.0°
C34	C33	C32	H37	180.0°	90.0°
C33	C34	C35	H41	179.6°	90.0°
C34	C35	C36	H41	180.0°	90.0°
C34	C35	C36	H38	179.5°	90.0°
C35	C34	C33	H39	179.3°	90.0°
C36	C35	C34	H40	179.6°	90.0°
H33	N8	C28	H34	160.7°	90.0°
H34	C28	C30	H35	35.8°	90.0°
H34	C28	N8	C27	19.3°	90.0°
H34	C28	C29	N9	26.3°	90.0°
H34	C28	C29	S4	154.6°	90.0°
H35	C30	O7	H36	63.0°	90.0°
H37	C32	C33	H39	0.0°	90.0°
H38	C36	C35	H41	0.5°	90.0°
H39	C33	C34	H40	0.7°	90.0°
H40	C34	C35	H41	0.4°	90.0°
N9	C37	C38	C39	179.7°	90.0°
N9	C37	C39	S4	0.1°	90.0°
N9	C37	C39	H42	179.9°	90.0°
C37	N9	C29	S4	0.7°	90.0°
N9	C37	C38	S5	11.2°	90.0°
N9	C37	C38	N10	168.9°	90.0°
C38	C37	C39	S4	179.7°	90.0°
C38	C37	C39	H42	0.4°	90.0°
C37	C38	N10	C40	176.3°	90.0°
C37	C38	S5	C42	176.7°	90.0°
C38	C37	N9	C29	179.8°	90.0°
C37	C38	S5	N10	179.9°	90.0°
C37	C39	S4	H42	180.0°	90.0°
C39	C37	N9	C29	0.4°	90.0°
C37	C39	S4	C29	0.4°	90.0°
C39	C37	C38	S5	168.5°	90.0°
C39	C37	C38	N10	11.4°	90.0°
C39	S4	C29	N9	0.6°	90.0°
H42	C39	S4	C29	179.6°	90.0°
N10	C40	C41	C42	179.4°	90.0°
N10	C40	C42	S5	0.2°	90.0°
N10	C40	C42	H43	179.8°	90.0°
N10	C40	C41	C1	37.5°	90.0°
C40	N10	C38	S5	3.6°	90.0°
N10	C40	C41	N11	143.9°	90.0°
C41	C40	C42	S5	179.7°	90.0°
C41	C40	C42	H43	0.3°	90.0°
C40	C41	N11	C43	174.5°	90.0°
C40	C41	C1	N11	178.5°	90.0°
C41	C40	N10	C38	177.3°	90.0°
C40	C42	S5	H43	180.0°	90.0°
C42	C40	C41	C1	141.8°	90.0°
C40	C42	S5	C38	1.8°	90.0°
C42	C40	N10	C38	2.1°	90.0°
C42	C40	C41	N11	36.7°	90.0°
C42	S5	C38	N10	3.2°	90.0°
H43	C42	S5	C38	178.2°	90.0°
N11	C43	C44	C45	179.4°	90.0°
N11	C43	C45	H44	122.3°	90.0°
N11	C43	C45	H45	120.3°	90.0°
C43	N11	C41	C1	4.1°	90.0°
N11	C43	C45	C3	1.0°	90.0°
N11	C43	C44	S6	17.5°	90.0°
N11	C43	C44	N12	159.3°	90.0°
C44	C43	C45	H44	57.0°	90.0°
C44	C43	C45	H45	60.4°	90.0°
C43	C44	N12	C46	176.1°	90.0°
C43	C44	S6	C48	176.7°	90.0°
C44	C43	C45	C3	178.3°	90.0°
C44	C43	N11	C41	175.5°	90.0°
C43	C44	S6	N12	177.2°	90.0°
C43	C45	H44	H45	116.0°	90.0°
C43	C45	H44	C3	128.0°	90.0°
C43	C45	H45	C3	128.0°	90.0°
C45	C43	N11	C41	3.9°	90.0°
C45	C43	C44	S6	163.1°	90.0°
C45	C43	C44	N12	20.0°	90.0°
H44	C45	H45	C3	116.0°	90.0°
N12	C46	C47	C48	179.6°	90.0°
N12	C46	C48	S6	0.6°	90.0°
N12	C46	C48	H46	179.4°	90.0°
C46	N12	C44	S6	0.9°	90.0°
N12	C46	C47	O9	161.8°	90.0°
N12	C46	C47	N13	16.7°	90.0°
C47	C46	C48	S6	179.8°	90.0°
C47	C46	C48	H46	0.2°	90.0°
C46	C47	N13	C49	177.2°	90.0°
C46	C47	O9	C51	169.3°	90.0°
C47	C46	N12	C44	179.4°	90.0°
C46	C47	O9	N13	178.6°	90.0°
C46	C48	S6	H46	180.0°	90.0°
C46	C48	S6	C44	0.0°	90.0°
C48	C46	N12	C44	0.9°	90.0°
C48	C46	C47	O9	17.8°	90.0°
C48	C46	C47	N13	163.7°	90.0°
C48	S6	C44	N12	0.5°	90.0°
H46	C48	S6	C44	180.0°	90.0°
N13	C49	C50	C51	119.2°	90.0°
N13	C49	C50	H47	117.5°	90.0°
N13	C49	C51	H47	114.9°	90.0°
N13	C49	C50	O8	96.2°	90.0°
N13	C49	C51	O9	21.1°	90.0°
N13	C49	C51	H48	140.8°	90.0°
N13	C49	C51	H49	98.5°	90.0°
C49	N13	C47	O9	1.6°	90.0°
N13	C49	C50	N14	83.2°	90.0°
C50	C49	C51	H47	123.1°	90.0°
C49	C50	O8	N14	179.4°	90.0°
C50	C49	C51	O9	100.9°	90.0°
C50	C49	C51	H48	18.8°	90.0°
C50	C49	C51	H49	139.5°	90.0°
C49	C50	N14	C52	175.6°	90.0°
C49	C50	N14	C56	3.5°	90.0°
C50	C49	N13	C47	115.0°	90.0°
C51	C49	C50	O8	23.0°	90.0°
C49	C51	O9	H48	119.7°	90.0°
C49	C51	O9	H49	119.7°	90.0°
C49	C51	H48	H49	120.9°	90.0°
C49	C51	O9	C47	20.9°	90.0°
C51	C49	N13	C47	13.5°	90.0°
C51	C49	C50	N14	157.6°	90.0°
H47	C49	C50	O8	146.2°	90.0°
H47	C49	C51	O9	136.0°	90.0°
H47	C49	C51	H48	104.3°	90.0°
H47	C49	C51	H49	16.3°	90.0°
H47	C49	N13	C47	128.0°	90.0°
H47	C49	C50	N14	34.3°	90.0°
O8	C50	N14	C52	3.8°	90.0°
O8	C50	N14	C56	177.1°	90.0°
O9	C51	H48	H49	120.9°	90.0°
C51	O9	C47	N13	12.1°	90.0°
H48	C51	O9	C47	140.6°	90.0°
H49	C51	O9	C47	98.8°	90.0°
C52	N14	C56	C50	179.2°	90.0°
N14	C52	C53	C54	117.9°	90.0°
N14	C52	C53	H50	122.1°	90.0°
N14	C52	C54	H50	118.3°	90.0°
N14	C52	C53	O10	45.1°	90.0°
N14	C52	C54	C55	10.9°	90.0°
N14	C52	C54	H51	108.3°	90.0°
N14	C52	C54	H52	130.1°	90.0°
C52	N14	C56	C55	27.2°	90.0°
C52	N14	C56	H55	146.1°	90.0°
C52	N14	C56	H56	91.7°	90.0°
N14	C52	C53	N15	134.5°	90.0°
C56	N14	C52	C53	109.8°	90.0°
C56	N14	C52	C54	10.3°	90.0°
C56	N14	C52	H50	128.3°	90.0°
N14	C56	C55	C54	33.1°	90.0°
N14	C56	C55	H55	118.9°	90.0°
N14	C56	C55	H56	118.9°	90.0°
N14	C56	C55	H53	152.5°	90.0°
N14	C56	C55	H54	86.2°	90.0°
N14	C56	H55	H56	123.1°	90.0°
C53	C52	C54	H50	120.0°	90.0°
C52	C53	O10	N15	179.5°	90.0°
C53	C52	C54	C55	132.6°	90.0°
C53	C52	C54	H51	13.4°	90.0°
C53	C52	C54	H52	108.2°	90.0°
C52	C53	N15	H57	179.6°	90.0°
C52	C53	N15	H58	0.5°	90.0°
C53	C52	N14	C50	70.9°	90.0°
C54	C52	C53	O10	72.8°	90.0°
C52	C54	C55	H51	119.2°	90.0°
C52	C54	C55	H52	119.2°	90.0°
C52	C54	H51	H52	122.3°	90.0°
C52	C54	C55	C56	27.4°	90.0°
C52	C54	C55	H53	146.7°	90.0°
C52	C54	C55	H54	92.0°	90.0°
C54	C52	C53	N15	107.6°	90.0°
C54	C52	N14	C50	168.9°	90.0°
H50	C52	C53	O10	167.2°	90.0°
H50	C52	C54	C55	107.4°	90.0°
H50	C52	C54	H51	133.4°	90.0°
H50	C52	C54	H52	11.8°	90.0°
H50	C52	C53	N15	12.3°	90.0°
H50	C52	N14	C50	51.0°	90.0°
O10	C53	N15	H57	0.0°	90.0°
O10	C53	N15	H58	180.0°	90.0°
C55	C54	H51	H52	122.3°	90.0°
C54	C55	C56	H53	119.3°	90.0°
C54	C55	C56	H54	119.3°	90.0°
C54	C55	H53	H54	122.0°	90.0°
C54	C55	C56	H55	152.1°	90.0°
C54	C55	C56	H56	85.8°	90.0°
H51	C54	C55	C56	91.8°	90.0°
H51	C54	C55	H53	27.5°	90.0°
H51	C54	C55	H54	148.8°	90.0°
H52	C54	C55	C56	146.6°	90.0°
H52	C54	C55	H53	94.1°	90.0°
H52	C54	C55	H54	27.2°	90.0°
C56	C55	H53	H54	121.9°	90.0°
C55	C56	H55	H56	123.1°	90.0°
C55	C56	N14	C50	152.0°	90.0°
H53	C55	C56	H55	88.6°	90.0°
H53	C55	C56	H56	33.5°	90.0°
H54	C55	C56	H55	32.7°	90.0°
H54	C55	C56	H56	154.9°	90.0°
H55	C56	N14	C50	33.1°	90.0°
H56	C56	N14	C50	89.1°	90.0°
H57	N15	H58	C53	179.9°	90.0°
C41	C1	C2	S1	132.4°	90.0°
C41	C1	C2	N1	46.9°	90.0°
C41	C1	C3	C45	1.1°	90.0°

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