PRD_001172

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	0.00Å	1.45Å
C1	C3	sing	0.00Å	1.37Å
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	1.41Å
C4	C5	sing	0.00Å	1.43Å
C4	C6	doub	0.00Å	1.35Å
C5	O1	doub	0.00Å	1.23Å
C6	S1	sing	0.00Å	1.68Å
N1	H4	sing	0.00Å	1.00Å
C6	H5	sing	0.00Å	1.08Å
N2	C7	sing	0.00Å	1.45Å
N2	H6	sing	0.00Å	1.00Å
C7	C8	sing	0.00Å	1.52Å
C7	C9	sing	0.00Å	1.53Å
C7	H7	sing	0.00Å	1.10Å
C8	O2	doub	0.00Å	1.23Å
C9	O3	sing	0.00Å	1.42Å
C9	C10	sing	0.00Å	1.53Å
C9	H8	sing	0.00Å	1.10Å
O3	H9	sing	0.00Å	0.95Å
C10	H10	sing	0.00Å	1.10Å
C10	H11	sing	0.00Å	1.10Å
C10	H12	sing	0.00Å	1.10Å
N3	C11	sing	0.00Å	1.40Å
N3	H13	sing	0.00Å	1.00Å
C11	C12	doub	0.00Å	1.33Å
C11	C14	sing	0.00Å	1.47Å
C12	C13	sing	0.00Å	1.50Å
C12	H14	sing	0.00Å	1.08Å
C13	H15	sing	0.00Å	1.10Å
C13	H16	sing	0.00Å	1.10Å
C13	H17	sing	0.00Å	1.10Å
N4	C15	sing	0.00Å	1.40Å
C15	C16	sing	0.00Å	1.42Å
C15	C17	doub	0.00Å	1.35Å
C16	O4	doub	0.00Å	1.23Å
C17	S2	sing	0.00Å	1.68Å
N4	H18	sing	0.00Å	1.00Å
C17	H19	sing	0.00Å	1.08Å
N5	C18	sing	0.00Å	1.46Å
C18	C19	sing	0.00Å	1.53Å
C18	C20	sing	0.00Å	1.55Å
C20	C21	sing	0.00Å	1.51Å
C21	O5	sing	0.00Å	1.41Å
C21	C22	sing	0.00Å	1.51Å
C22	O6	sing	0.00Å	1.34Å
C22	O7	doub	0.00Å	1.23Å
N5	H20	sing	0.00Å	1.00Å
C18	H21	sing	0.00Å	1.10Å
C20	H22	sing	0.00Å	1.10Å
C20	H23	sing	0.00Å	1.10Å
C21	H24	sing	0.00Å	1.10Å
O5	H25	sing	0.00Å	0.95Å
N6	C23	sing	0.00Å	1.40Å
C23	C24	sing	0.00Å	1.43Å
C23	C25	doub	0.00Å	1.36Å
C24	O8	doub	0.00Å	1.23Å
C25	S3	sing	0.00Å	1.69Å
N6	H26	sing	0.00Å	1.00Å
C25	H27	sing	0.00Å	1.08Å
N7	C26	sing	0.00Å	1.46Å
N7	H28	sing	0.00Å	1.00Å
C26	C27	sing	0.00Å	1.52Å
C26	C28	sing	0.00Å	1.54Å
C26	H29	sing	0.00Å	1.10Å
C28	S4	sing	0.00Å	1.81Å
C28	H30	sing	0.00Å	1.10Å
C28	H31	sing	0.00Å	1.10Å
N8	C29	sing	0.00Å	1.40Å
C29	C30	sing	0.00Å	1.50Å
C29	C31	doub	0.00Å	1.36Å
C31	S5	sing	0.00Å	1.69Å
N8	H32	sing	0.00Å	1.00Å
C31	H33	sing	0.00Å	1.08Å
N9	C32	doub	0.00Å	1.35Å
C32	C33	sing	0.00Å	1.45Å
C32	C34	sing	0.00Å	1.38Å
C34	O9	sing	0.00Å	1.38Å
C34	H34	sing	0.00Å	1.10Å
O9	H35	sing	0.00Å	0.95Å
N10	C35	sing	0.00Å	1.41Å
C35	C36	sing	0.00Å	1.43Å
C35	C37	doub	0.00Å	1.35Å
C36	O10	doub	0.00Å	1.23Å
C37	S6	sing	0.00Å	1.68Å
N10	H36	sing	0.00Å	1.00Å
C37	H37	sing	0.00Å	1.08Å
N11	C38	sing	0.00Å	1.46Å
N11	H38	sing	0.00Å	1.00Å
C38	C39	sing	0.00Å	1.53Å
C38	C40	sing	0.00Å	1.54Å
C38	H39	sing	0.00Å	1.10Å
C39	O11	doub	0.00Å	1.23Å
C40	H40	sing	0.00Å	1.10Å
C40	H41	sing	0.00Å	1.10Å
C40	H42	sing	0.00Å	1.10Å
N12	H43	sing	0.00Å	1.00Å
N12	H44	sing	0.00Å	1.00Å
C41	O12	doub	0.00Å	1.23Å
C41	C44	sing	0.00Å	1.51Å
C42	C43	sing	0.00Å	1.51Å
C43	C44	doub	0.00Å	1.36Å	Aromatic
C43	C45	sing	0.00Å	1.45Å	Aromatic
C44	N13	sing	0.00Å	1.37Å	Aromatic
N13	C46	sing	0.00Å	1.37Å	Aromatic
C45	C46	sing	0.00Å	1.41Å	Aromatic
C45	C47	doub	0.00Å	1.41Å	Aromatic
C46	C48	doub	0.00Å	1.40Å	Aromatic
C47	C49	sing	0.00Å	1.38Å	Aromatic
C47	C51	sing	0.00Å	1.52Å
C48	C50	sing	0.00Å	1.37Å	Aromatic
C49	C50	doub	0.00Å	1.40Å	Aromatic
C42	H45	sing	0.00Å	1.10Å
C42	H46	sing	0.00Å	1.10Å
C42	H47	sing	0.00Å	1.10Å
N13	H48	sing	0.00Å	1.00Å
C48	H49	sing	0.00Å	1.08Å
C49	H50	sing	0.00Å	1.08Å
C51	H51	sing	0.00Å	1.10Å
C51	H52	sing	0.00Å	1.10Å
C50	H53	sing	0.00Å	1.08Å
C1	C30	sing	0.00Å	1.38Å
C2	N1	sing	0.00Å	1.36Å
C2	S1	sing	0.00Å	1.67Å
C3	C34	sing	0.00Å	1.38Å
C5	N2	sing	0.00Å	1.32Å
C8	N3	sing	0.00Å	1.33Å
C14	N4	sing	0.00Å	1.36Å
C14	S2	sing	0.00Å	1.67Å
C16	N5	sing	0.00Å	1.32Å
C19	S3	sing	0.00Å	1.67Å
C19	N6	sing	0.00Å	1.36Å
C24	N7	sing	0.00Å	1.33Å
C27	N8	sing	0.00Å	1.35Å
C27	S5	sing	0.00Å	1.67Å
C30	N9	sing	0.00Å	1.36Å
C33	N10	sing	0.00Å	1.36Å
C33	S6	sing	0.00Å	1.67Å
C36	N11	sing	0.00Å	1.33Å
C39	N12	sing	0.00Å	1.33Å
O6	C51	sing	0.00Å	1.42Å
S4	C41	sing	0.00Å	1.76Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	119.5°	90.0°
C2	C1	H1	90.3°	90.0°
C2	C1	C30	121.8°	90.0°
C1	C2	N1	128.7°	90.0°
C1	C2	S1	119.9°	90.0°
C3	C1	H1	90.4°	90.0°
C1	C3	H2	106.5°	90.0°
C1	C3	H3	106.6°	90.0°
C3	C1	C30	118.7°	90.0°
C1	C3	C34	120.9°	90.0°
H1	C1	C30	90.4°	90.0°
H2	C3	H3	109.5°	90.0°
H2	C3	C34	106.6°	90.0°
H3	C3	C34	106.5°	90.0°
N1	C4	C5	122.0°	90.0°
N1	C4	C6	113.0°	90.0°
C4	N1	H4	108.8°	90.0°
C4	N1	C2	112.0°	90.0°
C5	C4	C6	125.0°	90.0°
C4	C5	O1	120.6°	90.0°
C4	C5	N2	114.9°	90.0°
C4	C6	S1	110.5°	90.0°
C4	C6	H5	124.7°	90.0°
O1	C5	N2	121.7°	90.0°
S1	C6	H5	124.7°	90.0°
C6	S1	C2	93.4°	90.0°
H4	N1	C2	108.8°	90.0°
C7	N2	H6	119.4°	90.0°
N2	C7	C8	110.9°	90.0°
N2	C7	C9	109.9°	90.0°
N2	C7	H7	109.5°	90.0°
C7	N2	C5	121.3°	90.0°
H6	N2	C5	119.4°	90.0°
C8	C7	C9	109.4°	90.0°
C8	C7	H7	108.6°	90.0°
C7	C8	O2	120.2°	90.0°
C7	C8	N3	114.7°	90.0°
C9	C7	H7	108.5°	90.0°
C7	C9	O3	110.7°	90.0°
C7	C9	C10	113.1°	90.0°
C7	C9	H8	107.7°	90.0°
O2	C8	N3	122.6°	90.0°
O3	C9	C10	108.3°	90.0°
O3	C9	H8	109.2°	90.0°
C9	O3	H9	109.5°	90.0°
C10	C9	H8	107.8°	90.0°
C9	C10	H10	109.5°	90.0°
C9	C10	H11	109.5°	90.0°
C9	C10	H12	109.5°	90.0°
H10	C10	H11	109.5°	90.0°
H10	C10	H12	109.5°	90.0°
H11	C10	H12	109.5°	90.0°
C11	N3	H13	121.5°	90.0°
N3	C11	C12	119.0°	90.0°
N3	C11	C14	122.0°	90.0°
C11	N3	C8	117.0°	90.0°
H13	N3	C8	121.5°	90.0°
C12	C11	C14	119.0°	90.0°
C11	C12	C13	121.7°	90.0°
C11	C12	H14	119.1°	90.0°
C11	C14	N4	128.5°	90.0°
C11	C14	S2	120.4°	90.0°
C13	C12	H14	119.1°	90.0°
C12	C13	H15	109.5°	90.0°
C12	C13	H16	109.5°	90.0°
C12	C13	H17	109.5°	90.0°
H15	C13	H16	109.5°	90.0°
H15	C13	H17	109.5°	90.0°
H16	C13	H17	109.4°	90.0°
N4	C15	C16	122.3°	90.0°
N4	C15	C17	112.9°	90.0°
C15	N4	H18	108.8°	90.0°
C15	N4	C14	112.1°	90.0°
C16	C15	C17	124.8°	90.0°
C15	C16	O4	121.4°	90.0°
C15	C16	N5	116.1°	90.0°
C15	C17	S2	110.7°	90.0°
C15	C17	H19	124.6°	90.0°
O4	C16	N5	122.5°	90.0°
S2	C17	H19	124.7°	90.0°
C17	S2	C14	93.2°	90.0°
H18	N4	C14	108.8°	90.0°
N5	C18	C19	106.7°	90.0°
N5	C18	C20	110.3°	90.0°
C18	N5	H20	119.3°	90.0°
N5	C18	H21	109.4°	90.0°
C18	N5	C16	121.4°	90.0°
C19	C18	C20	113.7°	90.0°
C19	C18	H21	108.5°	90.0°
C18	C19	S3	120.4°	90.0°
C18	C19	N6	127.7°	90.0°
C18	C20	C21	115.3°	90.0°
C20	C18	H21	108.2°	90.0°
C18	C20	H22	108.0°	90.0°
C18	C20	H23	108.0°	90.0°
C20	C21	O5	110.1°	90.0°
C20	C21	C22	112.7°	90.0°
C21	C20	H22	108.0°	90.0°
C21	C20	H23	108.0°	90.0°
C20	C21	H24	108.3°	90.0°
O5	C21	C22	107.6°	90.0°
O5	C21	H24	109.7°	90.0°
C21	O5	H25	109.5°	90.0°
C21	C22	O6	120.3°	90.0°
C21	C22	O7	119.9°	90.0°
C22	C21	H24	108.3°	90.0°
O6	C22	O7	119.2°	90.0°
C22	O6	C51	116.8°	90.0°
H20	N5	C16	119.3°	90.0°
H22	C20	H23	109.5°	90.0°
N6	C23	C24	121.4°	90.0°
N6	C23	C25	112.9°	90.0°
C23	N6	H26	108.9°	90.0°
C23	N6	C19	111.9°	90.0°
C24	C23	C25	125.7°	90.0°
C23	C24	O8	121.4°	90.0°
C23	C24	N7	116.0°	90.0°
C23	C25	S3	110.4°	90.0°
C23	C25	H27	124.8°	90.0°
O8	C24	N7	122.5°	90.0°
S3	C25	H27	124.8°	90.0°
C25	S3	C19	93.2°	90.0°
H26	N6	C19	108.8°	90.0°
C26	N7	H28	119.1°	90.0°
N7	C26	C27	109.1°	90.0°
N7	C26	C28	111.3°	90.0°
N7	C26	H29	109.3°	90.0°
C26	N7	C24	121.8°	90.0°
H28	N7	C24	119.1°	90.0°
C27	C26	C28	110.3°	90.0°
C27	C26	H29	108.6°	90.0°
C26	C27	N8	127.7°	90.0°
C26	C27	S5	120.5°	90.0°
C28	C26	H29	108.3°	90.0°
C26	C28	S4	114.9°	90.0°
C26	C28	H30	108.1°	90.0°
C26	C28	H31	108.1°	90.0°
S4	C28	H30	108.1°	90.0°
S4	C28	H31	108.1°	90.0°
C28	S4	C41	100.5°	90.0°
H30	C28	H31	109.4°	90.0°
N8	C29	C30	119.4°	90.0°
N8	C29	C31	113.2°	90.0°
C29	N8	H32	108.9°	90.0°
C29	N8	C27	111.7°	90.0°
C30	C29	C31	127.4°	90.0°
C29	C30	C1	118.9°	90.0°
C29	C30	N9	119.5°	90.0°
C29	C31	S5	110.0°	90.0°
C29	C31	H33	125.0°	90.0°
S5	C31	H33	125.0°	90.0°
C31	S5	C27	93.3°	90.0°
H32	N8	C27	108.9°	90.0°
N9	C32	C33	119.5°	90.0°
N9	C32	C34	122.2°	90.0°
C32	N9	C30	118.6°	90.0°
C33	C32	C34	118.3°	90.0°
C32	C33	N10	128.8°	90.0°
C32	C33	S6	120.0°	90.0°
C32	C34	O9	120.5°	90.0°
C32	C34	H34	90.1°	90.0°
C32	C34	C3	118.1°	90.0°
O9	C34	H34	90.1°	90.0°
C34	O9	H35	109.5°	90.0°
O9	C34	C3	121.4°	90.0°
H34	C34	C3	90.1°	90.0°
N10	C35	C36	122.6°	90.0°
N10	C35	C37	112.6°	90.0°
C35	N10	H36	108.8°	90.0°
C35	N10	C33	112.1°	90.0°
C36	C35	C37	124.8°	90.0°
C35	C36	O10	121.3°	90.0°
C35	C36	N11	116.5°	90.0°
C35	C37	S6	110.7°	90.0°
C35	C37	H37	124.7°	90.0°
O10	C36	N11	122.2°	90.0°
S6	C37	H37	124.7°	90.0°
C37	S6	C33	93.5°	90.0°
H36	N10	C33	108.8°	90.0°
C38	N11	H38	119.3°	90.0°
N11	C38	C39	111.0°	90.0°
N11	C38	C40	111.0°	90.0°
N11	C38	H39	109.2°	90.0°
C38	N11	C36	121.3°	90.0°
H38	N11	C36	119.4°	90.0°
C39	C38	C40	109.0°	90.0°
C39	C38	H39	108.4°	90.0°
C38	C39	O11	120.8°	90.0°
C38	C39	N12	116.5°	90.0°
C40	C38	H39	108.2°	90.0°
C38	C40	H40	109.5°	90.0°
C38	C40	H41	109.5°	90.0°
C38	C40	H42	109.5°	90.0°
O11	C39	N12	122.7°	90.0°
H40	C40	H41	109.5°	90.0°
H40	C40	H42	109.5°	90.0°
H41	C40	H42	109.4°	90.0°
H43	N12	H44	120.0°	90.0°
H43	N12	C39	120.0°	90.0°
H44	N12	C39	120.0°	90.0°
O12	C41	C44	117.9°	90.0°
O12	C41	S4	117.9°	90.0°
C41	C44	C43	124.1°	90.0°
C41	C44	N13	125.5°	90.0°
C44	C41	S4	118.6°	90.0°
C42	C43	C44	123.9°	90.0°
C42	C43	C45	129.8°	90.0°
C43	C42	H45	109.5°	90.0°
C43	C42	H46	109.5°	90.0°
C43	C42	H47	109.5°	90.0°
C44	C43	C45	106.0°	90.0°
C43	C44	N13	110.3°	90.0°
C43	C45	C46	106.6°	90.0°
C43	C45	C47	135.6°	90.0°
C44	N13	C46	109.0°	90.0°
C44	N13	H48	125.5°	90.0°
N13	C46	C45	107.6°	90.0°
N13	C46	C48	129.7°	90.0°
C46	N13	H48	125.5°	90.0°
C46	C45	C47	117.8°	90.0°
C45	C46	C48	122.6°	90.0°
C45	C47	C49	119.2°	90.0°
C45	C47	C51	121.5°	90.0°
C46	C48	C50	117.8°	90.0°
C46	C48	H49	121.1°	90.0°
C49	C47	C51	118.9°	90.0°
C47	C49	C50	121.1°	90.0°
C47	C49	H50	119.5°	90.0°
C47	C51	H51	109.4°	90.0°
C47	C51	H52	109.4°	90.0°
C47	C51	O6	109.7°	90.0°
C48	C50	C49	121.4°	90.0°
C50	C48	H49	121.1°	90.0°
C48	C50	H53	119.3°	90.0°
C50	C49	H50	119.4°	90.0°
C49	C50	H53	119.3°	90.0°
H45	C42	H46	109.5°	90.0°
H45	C42	H47	109.5°	90.0°
H46	C42	H47	109.5°	90.0°
H51	C51	H52	109.5°	90.0°
H51	C51	O6	109.4°	90.0°
H52	C51	O6	109.4°	90.0°
C1	C30	N9	121.6°	90.0°
N1	C2	S1	111.2°	90.0°
N4	C14	S2	111.1°	90.0°
S3	C19	N6	111.6°	90.0°
N8	C27	S5	111.8°	90.0°
N10	C33	S6	111.1°	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	C30	178.8°	90.0°
C2	C1	H1	C30	121.8°	90.0°
C2	C1	C3	H2	57.0°	90.0°
C2	C1	C3	H3	59.8°	90.0°
C1	C2	N1	C4	175.3°	90.0°
C1	C2	S1	C6	175.8°	90.0°
C1	C2	N1	H4	54.9°	90.0°
C2	C1	C30	C29	1.1°	90.0°
C1	C2	N1	S1	175.7°	90.0°
C2	C1	C3	C34	178.6°	90.0°
C2	C1	C30	N9	178.7°	90.0°
C3	C1	H1	C30	118.7°	90.0°
C1	C3	H2	H3	114.9°	90.0°
C1	C3	H2	C34	130.3°	90.0°
C1	C3	H3	C34	130.3°	90.0°
C3	C1	C30	C29	179.9°	90.0°
C1	C3	C34	C32	0.2°	90.0°
C1	C3	C34	O9	179.6°	90.0°
C1	C3	C34	H34	90.3°	90.0°
C3	C1	C2	N1	108.8°	90.0°
C3	C1	C2	S1	66.5°	90.0°
C3	C1	C30	N9	0.1°	90.0°
H1	C1	C3	H2	147.6°	90.0°
H1	C1	C3	H3	30.8°	90.0°
H1	C1	C30	C29	89.5°	90.0°
H1	C1	C2	N1	18.2°	90.0°
H1	C1	C2	S1	157.1°	90.0°
H1	C1	C3	C34	90.8°	90.0°
H1	C1	C30	N9	90.7°	90.0°
H2	C3	H3	C34	114.9°	90.0°
H2	C3	C34	C32	121.7°	90.0°
H2	C3	C34	O9	58.0°	90.0°
H2	C3	C34	H34	148.1°	90.0°
H2	C3	C1	C30	121.8°	90.0°
H3	C3	C34	C32	121.4°	90.0°
H3	C3	C34	O9	58.8°	90.0°
H3	C3	C34	H34	31.3°	90.0°
H3	C3	C1	C30	121.4°	90.0°
N1	C4	C5	C6	179.9°	90.0°
N1	C4	C5	O1	179.8°	90.0°
N1	C4	C6	S1	0.0°	90.0°
C4	N1	H4	C2	122.3°	90.0°
N1	C4	C6	H5	180.0°	90.0°
C4	N1	C2	S1	0.4°	90.0°
N1	C4	C5	N2	18.6°	90.0°
C4	C5	O1	N2	160.4°	90.0°
C5	C4	C6	S1	180.0°	90.0°
C5	C4	N1	H4	59.3°	90.0°
C5	C4	C6	H5	0.0°	90.0°
C4	C5	N2	C7	161.1°	90.0°
C4	C5	N2	H6	18.9°	90.0°
C5	C4	N1	C2	179.7°	90.0°
C6	C4	C5	O1	0.2°	90.0°
C4	C6	S1	H5	180.0°	90.0°
C6	C4	N1	H4	120.6°	90.0°
C6	C4	N1	C2	0.2°	90.0°
C4	C6	S1	C2	0.2°	90.0°
C6	C4	C5	N2	161.5°	90.0°
O1	C5	N2	C7	0.4°	90.0°
O1	C5	N2	H6	179.6°	90.0°
C6	S1	C2	N1	0.4°	90.0°
H4	N1	C2	S1	120.8°	90.0°
H5	C6	S1	C2	179.8°	90.0°
C7	N2	H6	C5	180.0°	90.0°
N2	C7	C8	C9	121.4°	90.0°
N2	C7	C8	H7	120.4°	90.0°
N2	C7	C9	H7	119.7°	90.0°
N2	C7	C8	O2	167.3°	90.0°
N2	C7	C9	O3	166.2°	90.0°
N2	C7	C9	C10	72.1°	90.0°
N2	C7	C9	H8	46.8°	90.0°
N2	C7	C8	N3	4.7°	90.0°
H6	N2	C7	C8	6.5°	90.0°
H6	N2	C7	C9	114.6°	90.0°
H6	N2	C7	H7	126.3°	90.0°
C8	C7	C9	H7	118.3°	90.0°
C7	C8	O2	N3	161.3°	90.0°
C8	C7	C9	O3	71.8°	90.0°
C8	C7	C9	C10	49.9°	90.0°
C8	C7	C9	H8	168.8°	90.0°
C7	C8	N3	C11	162.0°	90.0°
C7	C8	N3	H13	18.0°	90.0°
C8	C7	N2	C5	173.5°	90.0°
C9	C7	C8	O2	45.9°	90.0°
C7	C9	O3	C10	124.5°	90.0°
C7	C9	O3	H8	118.5°	90.0°
C7	C9	C10	H8	118.9°	90.0°
C7	C9	O3	H9	44.4°	90.0°
C7	C9	C10	H10	180.0°	90.0°
C7	C9	C10	H11	60.0°	90.0°
C7	C9	C10	H12	60.0°	90.0°
C9	C7	N2	C5	65.4°	90.0°
C9	C7	C8	N3	116.7°	90.0°
H7	C7	C8	O2	72.3°	90.0°
H7	C7	C9	O3	46.4°	90.0°
H7	C7	C9	C10	168.1°	90.0°
H7	C7	C9	H8	72.9°	90.0°
H7	C7	N2	C5	53.7°	90.0°
H7	C7	C8	N3	125.1°	90.0°
O2	C8	N3	C11	0.2°	90.0°
O2	C8	N3	H13	179.8°	90.0°
O3	C9	C10	H8	118.0°	90.0°
O3	C9	C10	H10	56.9°	90.0°
O3	C9	C10	H11	177.0°	90.0°
O3	C9	C10	H12	63.1°	90.0°
C10	C9	O3	H9	80.0°	90.0°
C9	C10	H10	H11	120.0°	90.0°
C9	C10	H10	H12	120.0°	90.0°
C9	C10	H11	H12	120.0°	90.0°
H8	C9	O3	H9	162.9°	90.0°
H8	C9	C10	H10	61.1°	90.0°
H8	C9	C10	H11	58.9°	90.0°
H8	C9	C10	H12	178.9°	90.0°
H10	C10	H11	H12	120.0°	90.0°
C11	N3	H13	C8	180.0°	90.0°
N3	C11	C12	C14	178.8°	90.0°
N3	C11	C12	C13	6.5°	90.0°
N3	C11	C12	H14	173.5°	90.0°
N3	C11	C14	N4	35.6°	90.0°
N3	C11	C14	S2	144.3°	90.0°
H13	N3	C11	C12	31.5°	90.0°
H13	N3	C11	C14	147.3°	90.0°
C11	C12	C13	H14	180.0°	90.0°
C11	C12	C13	H15	180.0°	90.0°
C11	C12	C13	H16	60.0°	90.0°
C11	C12	C13	H17	60.0°	90.0°
C12	C11	N3	C8	148.5°	90.0°
C12	C11	C14	N4	143.1°	90.0°
C12	C11	C14	S2	37.0°	90.0°
C14	C11	C12	C13	172.3°	90.0°
C14	C11	C12	H14	7.7°	90.0°
C11	C14	N4	C15	179.7°	90.0°
C11	C14	S2	C17	179.8°	90.0°
C11	C14	N4	H18	59.9°	90.0°
C14	C11	N3	C8	32.8°	90.0°
C11	C14	N4	S2	179.9°	90.0°
C12	C13	H15	H16	120.0°	90.0°
C12	C13	H15	H17	120.0°	90.0°
C12	C13	H16	H17	120.0°	90.0°
H14	C12	C13	H15	0.0°	90.0°
H14	C12	C13	H16	120.0°	90.0°
H14	C12	C13	H17	120.0°	90.0°
H15	C13	H16	H17	120.0°	90.0°
N4	C15	C16	C17	177.8°	90.0°
N4	C15	C16	O4	179.1°	90.0°
N4	C15	C17	S2	0.0°	90.0°
C15	N4	H18	C14	122.4°	90.0°
N4	C15	C17	H19	180.0°	90.0°
C15	N4	C14	S2	0.2°	90.0°
N4	C15	C16	N5	2.2°	90.0°
C15	C16	O4	N5	178.6°	90.0°
C16	C15	C17	S2	177.9°	90.0°
C16	C15	N4	H18	57.7°	90.0°
C16	C15	C17	H19	2.1°	90.0°
C15	C16	N5	C18	179.1°	90.0°
C15	C16	N5	H20	0.9°	90.0°
C16	C15	N4	C14	178.1°	90.0°
C17	C15	C16	O4	3.1°	90.0°
C15	C17	S2	H19	180.0°	90.0°
C17	C15	N4	H18	120.3°	90.0°
C17	C15	N4	C14	0.1°	90.0°
C15	C17	S2	C14	0.1°	90.0°
C17	C15	C16	N5	175.5°	90.0°
O4	C16	N5	C18	0.4°	90.0°
O4	C16	N5	H20	179.6°	90.0°
C17	S2	C14	N4	0.2°	90.0°
H18	N4	C14	S2	120.2°	90.0°
H19	C17	S2	C14	179.9°	90.0°
N5	C18	C19	C20	121.8°	90.0°
N5	C18	C19	H21	117.7°	90.0°
N5	C18	C20	H21	119.6°	90.0°
N5	C18	C20	C21	92.8°	90.0°
C18	N5	H20	C16	180.0°	90.0°
N5	C18	C20	H22	146.3°	90.0°
N5	C18	C20	H23	28.0°	90.0°
N5	C18	C19	S3	134.8°	90.0°
N5	C18	C19	N6	39.1°	90.0°
C19	C18	C20	H21	120.6°	90.0°
C19	C18	C20	C21	27.0°	90.0°
C19	C18	N5	H20	46.9°	90.0°
C19	C18	C20	H22	93.9°	90.0°
C19	C18	C20	H23	147.8°	90.0°
C18	C19	N6	C23	173.8°	90.0°
C18	C19	S3	C25	174.2°	90.0°
C18	C19	N6	H26	53.5°	90.0°
C19	C18	N5	C16	133.1°	90.0°
C18	C19	S3	N6	174.8°	90.0°
C18	C20	C21	H22	120.9°	90.0°
C18	C20	C21	H23	120.9°	90.0°
C18	C20	C21	O5	33.3°	90.0°
C18	C20	C21	C22	153.4°	90.0°
C20	C18	N5	H20	77.1°	90.0°
C18	C20	H22	H23	117.4°	90.0°
C18	C20	C21	H24	86.7°	90.0°
C20	C18	N5	C16	102.9°	90.0°
C20	C18	C19	S3	103.4°	90.0°
C20	C18	C19	N6	82.8°	90.0°
C20	C21	O5	C22	123.2°	90.0°
C20	C21	O5	H24	119.1°	90.0°
C20	C21	C22	H24	119.9°	90.0°
C20	C21	C22	O6	115.0°	90.0°
C20	C21	C22	O7	55.8°	90.0°
C21	C20	C18	H21	147.6°	90.0°
C21	C20	H22	H23	117.3°	90.0°
C20	C21	O5	H25	99.0°	90.0°
O5	C21	C22	H24	118.5°	90.0°
O5	C21	C22	O6	123.4°	90.0°
O5	C21	C22	O7	65.8°	90.0°
O5	C21	C20	H22	154.1°	90.0°
O5	C21	C20	H23	87.6°	90.0°
C21	C22	O6	O7	170.9°	90.0°
C22	C21	C20	H22	85.7°	90.0°
C22	C21	C20	H23	32.6°	90.0°
C22	C21	O5	H25	24.3°	90.0°
C21	C22	O6	C51	177.8°	90.0°
O6	C22	C21	H24	4.9°	90.0°
C22	O6	C51	C47	45.8°	90.0°
C22	O6	C51	H51	74.2°	90.0°
C22	O6	C51	H52	165.9°	90.0°
O7	C22	C21	H24	175.7°	90.0°
O7	C22	O6	C51	11.4°	90.0°
H20	N5	C18	H21	164.0°	90.0°
H21	C18	C20	H22	26.7°	90.0°
H21	C18	C20	H23	91.6°	90.0°
H21	C18	N5	C16	16.0°	90.0°
H21	C18	C19	S3	17.1°	90.0°
H21	C18	C19	N6	156.8°	90.0°
H22	C20	C21	H24	34.1°	90.0°
H23	C20	C21	H24	152.4°	90.0°
H24	C21	O5	H25	141.9°	90.0°
N6	C23	C24	C25	179.7°	90.0°
N6	C23	C24	O8	179.8°	90.0°
N6	C23	C25	S3	0.3°	90.0°
C23	N6	H26	C19	122.2°	90.0°
N6	C23	C25	H27	179.6°	90.0°
C23	N6	C19	S3	0.4°	90.0°
N6	C23	C24	N7	0.3°	90.0°
C23	C24	O8	N7	180.0°	90.0°
C24	C23	C25	S3	179.3°	90.0°
C24	C23	N6	H26	59.9°	90.0°
C24	C23	C25	H27	0.7°	90.0°
C23	C24	N7	C26	179.8°	90.0°
C23	C24	N7	H28	0.2°	90.0°
C24	C23	N6	C19	179.8°	90.0°
C25	C23	C24	O8	0.6°	90.0°
C23	C25	S3	H27	180.0°	90.0°
C25	C23	N6	H26	120.4°	90.0°
C23	C25	S3	C19	0.5°	90.0°
C25	C23	N6	C19	0.1°	90.0°
C25	C23	C24	N7	179.4°	90.0°
O8	C24	N7	C26	0.3°	90.0°
O8	C24	N7	H28	179.8°	90.0°
C25	S3	C19	N6	0.6°	90.0°
H26	N6	C19	S3	120.8°	90.0°
H27	C25	S3	C19	179.5°	90.0°
C26	N7	H28	C24	180.0°	90.0°
N7	C26	C27	C28	122.5°	90.0°
N7	C26	C27	H29	119.0°	90.0°
N7	C26	C28	H29	120.1°	90.0°
N7	C26	C28	S4	53.8°	90.0°
N7	C26	C28	H30	174.6°	90.0°
N7	C26	C28	H31	67.0°	90.0°
N7	C26	C27	N8	163.6°	90.0°
N7	C26	C27	S5	16.9°	90.0°
H28	N7	C26	C27	60.2°	90.0°
H28	N7	C26	C28	61.7°	90.0°
H28	N7	C26	H29	178.7°	90.0°
C27	C26	C28	H29	118.7°	90.0°
C27	C26	C28	S4	67.4°	90.0°
C27	C26	C28	H30	53.4°	90.0°
C27	C26	C28	H31	171.8°	90.0°
C26	C27	N8	C29	179.6°	90.0°
C26	C27	S5	C31	179.7°	90.0°
C26	C27	N8	H32	60.0°	90.0°
C27	C26	N7	C24	119.8°	90.0°
C26	C27	N8	S5	179.6°	90.0°
C26	C28	S4	H30	120.8°	90.0°
C26	C28	S4	H31	120.8°	90.0°
C26	C28	H30	H31	117.5°	90.0°
C28	C26	N7	C24	118.3°	90.0°
C28	C26	C27	N8	41.0°	90.0°
C28	C26	C27	S5	139.4°	90.0°
C26	C28	S4	C41	107.9°	90.0°
H29	C26	C28	S4	173.9°	90.0°
H29	C26	C28	H30	65.2°	90.0°
H29	C26	C28	H31	53.1°	90.0°
H29	C26	N7	C24	1.3°	90.0°
H29	C26	C27	N8	77.5°	90.0°
H29	C26	C27	S5	102.1°	90.0°
S4	C28	H30	H31	117.5°	90.0°
C28	S4	C41	O12	26.8°	90.0°
C28	S4	C41	C44	179.9°	90.0°
H30	C28	S4	C41	131.3°	90.0°
H31	C28	S4	C41	12.9°	90.0°
N8	C29	C30	C31	179.5°	90.0°
N8	C29	C31	S5	0.0°	90.0°
C29	N8	H32	C27	122.0°	90.0°
N8	C29	C31	H33	179.9°	90.0°
N8	C29	C30	C1	67.1°	90.0°
C29	N8	C27	S5	0.1°	90.0°
N8	C29	C30	N9	112.7°	90.0°
C30	C29	C31	S5	179.5°	90.0°
C30	C29	N8	H32	59.2°	90.0°
C30	C29	C31	H33	0.6°	90.0°
C29	C30	N9	C32	179.8°	90.0°
C29	C30	C1	N9	179.8°	90.0°
C30	C29	N8	C27	179.5°	90.0°
C29	C31	S5	H33	180.0°	90.0°
C31	C29	N8	H32	120.4°	90.0°
C31	C29	C30	C1	112.4°	90.0°
C31	C29	N8	C27	0.1°	90.0°
C29	C31	S5	C27	0.0°	90.0°
C31	C29	C30	N9	67.9°	90.0°
C31	S5	C27	N8	0.0°	90.0°
H32	N8	C27	S5	120.4°	90.0°
H33	C31	S5	C27	180.0°	90.0°
N9	C32	C33	C34	179.4°	90.0°
N9	C32	C34	O9	179.7°	90.0°
N9	C32	C34	H34	90.2°	90.0°
C32	N9	C30	C1	0.0°	90.0°
N9	C32	C34	C3	0.0°	90.0°
N9	C32	C33	N10	85.9°	90.0°
N9	C32	C33	S6	97.7°	90.0°
C33	C32	C34	O9	1.0°	90.0°
C33	C32	C34	H34	89.2°	90.0°
C32	C33	N10	C35	176.3°	90.0°
C32	C33	S6	C37	176.7°	90.0°
C32	C33	N10	H36	55.9°	90.0°
C33	C32	C34	C3	179.3°	90.0°
C33	C32	N9	C30	179.4°	90.0°
C32	C33	N10	S6	176.6°	90.0°
C32	C34	O9	H34	90.2°	90.0°
C32	C34	O9	C3	179.7°	90.0°
C32	C34	H34	C3	118.1°	90.0°
C32	C34	O9	H35	180.0°	90.0°
C34	C32	N9	C30	0.0°	90.0°
C34	C32	C33	N10	94.7°	90.0°
C34	C32	C33	S6	81.6°	90.0°
O9	C34	H34	C3	121.4°	90.0°
H34	C34	O9	H35	89.8°	90.0°
H35	O9	C34	C3	0.3°	90.0°
N10	C35	C36	C37	179.3°	90.0°
N10	C35	C36	O10	179.9°	90.0°
N10	C35	C37	S6	0.1°	90.0°
C35	N10	H36	C33	122.4°	90.0°
N10	C35	C37	H37	179.9°	90.0°
C35	N10	C33	S6	0.3°	90.0°
N10	C35	C36	N11	0.5°	90.0°
C35	C36	O10	N11	179.7°	90.0°
C36	C35	C37	S6	179.3°	90.0°
C36	C35	N10	H36	60.1°	90.0°
C36	C35	C37	H37	0.7°	90.0°
C35	C36	N11	C38	179.9°	90.0°
C35	C36	N11	H38	0.1°	90.0°
C36	C35	N10	C33	179.5°	90.0°
C37	C35	C36	O10	0.9°	90.0°
C35	C37	S6	H37	180.0°	90.0°
C37	C35	N10	H36	120.5°	90.0°
C37	C35	N10	C33	0.2°	90.0°
C35	C37	S6	C33	0.2°	90.0°
C37	C35	C36	N11	178.8°	90.0°
O10	C36	N11	C38	0.2°	90.0°
O10	C36	N11	H38	179.8°	90.0°
C37	S6	C33	N10	0.3°	90.0°
H36	N10	C33	S6	120.7°	90.0°
H37	C37	S6	C33	179.8°	90.0°
C38	N11	H38	C36	180.0°	90.0°
N11	C38	C39	C40	122.5°	90.0°
N11	C38	C39	H39	120.0°	90.0°
N11	C38	C40	H39	119.8°	90.0°
N11	C38	C39	O11	177.3°	90.0°
N11	C38	C40	H40	180.0°	90.0°
N11	C38	C40	H41	60.0°	90.0°
N11	C38	C40	H42	60.0°	90.0°
N11	C38	C39	N12	2.8°	90.0°
H38	N11	C38	C39	98.1°	90.0°
H38	N11	C38	C40	23.3°	90.0°
H38	N11	C38	H39	142.5°	90.0°
C39	C38	C40	H39	117.6°	90.0°
C38	C39	O11	N12	180.0°	90.0°
C39	C38	C40	H40	57.5°	90.0°
C39	C38	C40	H41	177.5°	90.0°
C39	C38	C40	H42	62.5°	90.0°
C38	C39	N12	H43	180.0°	90.0°
C38	C39	N12	H44	0.0°	90.0°
C39	C38	N11	C36	81.9°	90.0°
C40	C38	C39	O11	54.7°	90.0°
C38	C40	H40	H41	120.0°	90.0°
C38	C40	H40	H42	120.0°	90.0°
C38	C40	H41	H42	120.0°	90.0°
C40	C38	N11	C36	156.7°	90.0°
C40	C38	C39	N12	125.3°	90.0°
H39	C38	C39	O11	62.8°	90.0°
H39	C38	C40	H40	60.2°	90.0°
H39	C38	C40	H41	59.9°	90.0°
H39	C38	C40	H42	179.8°	90.0°
H39	C38	N11	C36	37.5°	90.0°
H39	C38	C39	N12	117.2°	90.0°
O11	C39	N12	H43	0.0°	90.0°
O11	C39	N12	H44	180.0°	90.0°
H40	C40	H41	H42	120.0°	90.0°
H43	N12	H44	C39	180.0°	90.0°
O12	C41	C44	S4	153.1°	90.0°
O12	C41	C44	C43	1.4°	90.0°
O12	C41	C44	N13	177.7°	90.0°
C41	C44	C43	C42	16.8°	90.0°
C41	C44	C43	N13	176.8°	90.0°
C41	C44	C43	C45	169.1°	90.0°
C41	C44	N13	C46	170.1°	90.0°
C41	C44	N13	H48	9.9°	90.0°
C42	C43	C44	C45	174.1°	90.0°
C42	C43	C44	N13	166.4°	90.0°
C42	C43	C45	C46	167.7°	90.0°
C42	C43	C45	C47	9.8°	90.0°
C43	C42	H45	H46	120.0°	90.0°
C43	C42	H45	H47	120.0°	90.0°
C43	C42	H46	H47	120.0°	90.0°
C43	C44	N13	C46	6.6°	90.0°
C44	C43	C45	C46	6.0°	90.0°
C44	C43	C45	C47	176.6°	90.0°
C44	C43	C42	H45	93.3°	90.0°
C44	C43	C42	H46	146.7°	90.0°
C44	C43	C42	H47	26.7°	90.0°
C43	C44	N13	H48	173.4°	90.0°
C43	C44	C41	S4	151.7°	90.0°
C45	C43	C44	N13	7.7°	90.0°
C43	C45	C46	N13	2.1°	90.0°
C43	C45	C46	C47	178.0°	90.0°
C43	C45	C46	C48	177.8°	90.0°
C43	C45	C47	C49	177.2°	90.0°
C43	C45	C47	C51	9.6°	90.0°
C45	C43	C42	H45	94.1°	90.0°
C45	C43	C42	H46	25.9°	90.0°
C45	C43	C42	H47	145.9°	90.0°
C44	N13	C46	H48	180.0°	90.0°
C44	N13	C46	C45	2.5°	90.0°
C44	N13	C46	C48	177.6°	90.0°
N13	C44	C41	S4	24.6°	90.0°
N13	C46	C45	C48	179.9°	90.0°
N13	C46	C45	C47	179.9°	90.0°
N13	C46	C48	C50	179.8°	90.0°
N13	C46	C48	H49	0.2°	90.0°
C46	C45	C47	C49	0.0°	90.0°
C46	C45	C47	C51	173.1°	90.0°
C45	C46	C48	C50	0.3°	90.0°
C45	C46	N13	H48	177.5°	90.0°
C45	C46	C48	H49	179.7°	90.0°
C47	C45	C46	C48	0.2°	90.0°
C45	C47	C49	C51	173.3°	90.0°
C45	C47	C49	C50	0.2°	90.0°
C45	C47	C49	H50	179.9°	90.0°
C45	C47	C51	H51	148.2°	90.0°
C45	C47	C51	H52	91.9°	90.0°
C45	C47	C51	O6	28.1°	90.0°
C46	C48	C50	H49	180.0°	90.0°
C46	C48	C50	C49	0.1°	90.0°
C48	C46	N13	H48	2.4°	90.0°
C46	C48	C50	H53	179.9°	90.0°
C47	C49	C50	C48	0.1°	90.0°
C47	C49	C50	H50	180.0°	90.0°
C49	C47	C51	H51	24.9°	90.0°
C49	C47	C51	H52	95.0°	90.0°
C47	C49	C50	H53	179.9°	90.0°
C49	C47	C51	O6	145.0°	90.0°
C51	C47	C49	C50	173.4°	90.0°
C51	C47	C49	H50	6.6°	90.0°
C47	C51	H51	H52	119.9°	90.0°
C47	C51	H51	O6	120.3°	90.0°
C47	C51	H52	O6	120.3°	90.0°
C48	C50	C49	H53	180.0°	90.0°
C48	C50	C49	H50	179.9°	90.0°
C49	C50	C48	H49	179.9°	90.0°
H45	C42	H46	H47	120.0°	90.0°
H49	C48	C50	H53	0.1°	90.0°
H50	C49	C50	H53	0.1°	90.0°
H51	C51	H52	O6	119.9°	90.0°
C30	C1	C2	N1	72.4°	90.0°
C30	C1	C2	S1	112.3°	90.0°
C30	C1	C3	C34	0.2°	90.0°

Release date:	2014-12-10
Last modified:	2014-12-10
Processing site:	RCSB