PRD_000221

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	0.00Å	1.50Å
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	1.42Å
C4	C5	sing	0.00Å	1.62Å
C4	C6	doub	0.00Å	1.31Å
C5	O1	doub	0.00Å	1.23Å
C6	S1	sing	0.00Å	1.66Å
C6	H4	sing	0.00Å	1.08Å
N2	C7	sing	0.00Å	1.43Å
N2	H5	sing	0.00Å	1.00Å
C7	C8	sing	0.00Å	1.59Å
C7	C9	sing	0.00Å	1.46Å
C7	H6	sing	0.00Å	1.10Å
C8	O2	doub	0.00Å	1.32Å
C9	O3	sing	0.00Å	1.47Å
C9	C10	sing	0.00Å	1.57Å
C9	H7	sing	0.00Å	1.10Å
O3	H8	sing	0.00Å	0.95Å
C10	H9	sing	0.00Å	1.10Å
C10	H10	sing	0.00Å	1.10Å
C10	H11	sing	0.00Å	1.10Å
N3	C11	sing	0.00Å	1.49Å
N3	H12	sing	0.00Å	1.00Å
C11	C12	doub	0.00Å	1.27Å
C11	C14	sing	0.00Å	1.38Å
C12	C13	sing	0.00Å	1.64Å
C12	H13	sing	0.00Å	1.08Å
C13	H14	sing	0.00Å	1.10Å
C13	H15	sing	0.00Å	1.10Å
C13	H16	sing	0.00Å	1.10Å
N4	C15	sing	0.00Å	1.33Å
C15	C16	sing	0.00Å	1.56Å
C15	C17	doub	0.00Å	1.35Å
C16	O4	doub	0.00Å	1.21Å
C17	S2	sing	0.00Å	1.75Å
C17	H17	sing	0.00Å	1.08Å
N5	C18	sing	0.00Å	1.39Å
C18	C19	sing	0.00Å	1.37Å
C18	C20	sing	0.00Å	1.57Å
C20	C21	sing	0.00Å	1.52Å
C21	O5	sing	0.00Å	1.37Å
C21	C22	sing	0.00Å	1.65Å
C22	O6	sing	0.00Å	1.12Å
C22	O7	doub	0.00Å	1.14Å
N5	H18	sing	0.00Å	1.00Å
C18	H19	sing	0.00Å	1.10Å
C20	H20	sing	0.00Å	1.10Å
C20	H21	sing	0.00Å	1.10Å
C21	H22	sing	0.00Å	1.10Å
O5	H23	sing	0.00Å	0.95Å
N6	C23	sing	0.00Å	1.39Å
C23	C24	sing	0.00Å	1.48Å
C23	C25	doub	0.00Å	1.44Å
C24	O8	doub	0.00Å	1.33Å
C25	S3	sing	0.00Å	1.73Å
C25	H24	sing	0.00Å	1.08Å
N7	C26	sing	0.00Å	1.53Å
N7	H25	sing	0.00Å	1.00Å
C26	C27	sing	0.00Å	1.43Å
C26	C28	sing	0.00Å	1.50Å
C26	H26	sing	0.00Å	1.10Å
C28	S4	sing	0.00Å	1.80Å
C28	H27	sing	0.00Å	1.10Å
C28	H28	sing	0.00Å	1.10Å
N8	C29	sing	0.00Å	1.31Å
C29	C30	sing	0.00Å	1.56Å
C29	C31	doub	0.00Å	1.29Å
C31	S5	sing	0.00Å	1.85Å
C31	H29	sing	0.00Å	1.08Å
N9	C32	doub	0.00Å	1.41Å
C32	C33	sing	0.00Å	1.47Å
C32	C34	sing	0.00Å	1.34Å
C34	H30	sing	0.00Å	1.10Å
C34	H31	sing	0.00Å	1.10Å
N10	C35	sing	0.00Å	1.35Å
C35	C36	sing	0.00Å	1.45Å
C35	C37	doub	0.00Å	1.40Å
C36	O9	doub	0.00Å	1.24Å
C37	S6	sing	0.00Å	1.78Å
C37	H32	sing	0.00Å	1.08Å
N11	C38	sing	0.00Å	1.37Å
N11	H33	sing	0.00Å	1.00Å
C38	C39	doub	0.00Å	1.40Å
C38	C40	sing	0.00Å	1.60Å
C39	H34	sing	0.00Å	1.08Å
C39	H35	sing	0.00Å	1.08Å
C40	O10	doub	0.00Å	1.14Å
N12	H36	sing	0.00Å	1.00Å
N12	H37	sing	0.00Å	1.00Å
C41	O11	doub	0.00Å	1.23Å
C41	C44	sing	0.00Å	1.46Å
C42	C43	sing	0.00Å	1.50Å
C43	C44	doub	0.00Å	1.38Å	Aromatic
C43	C45	sing	0.00Å	1.40Å	Aromatic
C44	N13	sing	0.00Å	1.47Å	Aromatic
N13	C46	sing	0.00Å	1.44Å	Aromatic
C45	C46	sing	0.00Å	1.43Å	Aromatic
C45	C47	doub	0.00Å	1.61Å	Aromatic
C46	C48	doub	0.00Å	1.38Å	Aromatic
C47	C49	sing	0.00Å	1.29Å	Aromatic
C47	C51	sing	0.00Å	1.36Å
C48	C50	sing	0.00Å	1.41Å	Aromatic
C49	C50	doub	0.00Å	1.51Å	Aromatic
C42	H38	sing	0.00Å	1.10Å
C42	H39	sing	0.00Å	1.10Å
C42	H40	sing	0.00Å	1.10Å
N13	H41	sing	0.00Å	1.00Å
C48	H42	sing	0.00Å	1.08Å
C49	H43	sing	0.00Å	1.08Å
C51	H44	sing	0.00Å	1.10Å
C51	H45	sing	0.00Å	1.10Å
C50	H46	sing	0.00Å	1.08Å
C3	C34	sing	0.00Å	1.36Å
C2	N1	doub	0.00Å	1.29Å
C2	S1	sing	0.00Å	1.72Å
C1	C30	sing	0.00Å	1.44Å
C5	N2	sing	0.00Å	1.30Å
C8	N3	sing	0.00Å	1.33Å
C14	N4	doub	0.00Å	1.34Å
C14	S2	sing	0.00Å	1.69Å
C16	N5	sing	0.00Å	1.44Å
C19	S3	sing	0.00Å	1.79Å
C19	N6	doub	0.00Å	1.32Å
C24	N7	sing	0.00Å	1.36Å
C27	S5	sing	0.00Å	1.74Å
C27	N8	doub	0.00Å	1.32Å
C30	N9	doub	0.00Å	1.31Å
C33	S6	sing	0.00Å	1.68Å
C33	N10	doub	0.00Å	1.37Å
C36	N11	sing	0.00Å	1.39Å
C40	N12	sing	0.00Å	1.42Å
O6	C51	sing	0.00Å	1.56Å
S4	C41	sing	0.00Å	1.86Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	122.9°	90.0°
C2	C1	H1	90.4°	90.0°
C1	C2	N1	121.4°	90.0°
C1	C2	S1	120.6°	90.0°
C2	C1	C30	120.3°	90.0°
C3	C1	H1	90.5°	90.0°
C1	C3	H2	106.6°	90.0°
C1	C3	H3	106.6°	90.0°
C1	C3	C34	120.9°	90.0°
C3	C1	C30	116.8°	90.0°
H1	C1	C30	90.5°	90.0°
H2	C3	H3	109.5°	90.0°
H2	C3	C34	106.6°	90.0°
H3	C3	C34	106.6°	90.0°
N1	C4	C5	114.5°	90.0°
N1	C4	C6	118.2°	90.0°
C4	N1	C2	105.2°	90.0°
C5	C4	C6	127.3°	90.0°
C4	C5	O1	117.8°	90.0°
C4	C5	N2	114.8°	90.0°
C4	C6	S1	110.3°	90.0°
C4	C6	H4	124.8°	90.0°
O1	C5	N2	127.0°	90.0°
S1	C6	H4	124.8°	90.0°
C6	S1	C2	89.3°	90.0°
C7	N2	H5	119.6°	90.0°
N2	C7	C8	109.2°	90.0°
N2	C7	C9	112.5°	90.0°
N2	C7	H6	109.4°	90.0°
C7	N2	C5	120.8°	90.0°
H5	N2	C5	119.6°	90.0°
C8	C7	C9	109.3°	90.0°
C8	C7	H6	107.4°	90.0°
C7	C8	O2	116.5°	90.0°
C7	C8	N3	115.4°	90.0°
C9	C7	H6	109.0°	90.0°
C7	C9	O3	113.3°	90.0°
C7	C9	C10	115.9°	90.0°
C7	C9	H7	108.3°	90.0°
O2	C8	N3	127.7°	90.0°
O3	C9	C10	103.7°	90.0°
O3	C9	H7	108.2°	90.0°
C9	O3	H8	109.5°	90.0°
C10	C9	H7	106.9°	90.0°
C9	C10	H9	109.5°	90.0°
C9	C10	H10	109.5°	90.0°
C9	C10	H11	109.5°	90.0°
H9	C10	H10	109.5°	90.0°
H9	C10	H11	109.4°	90.0°
H10	C10	H11	109.4°	90.0°
C11	N3	H12	118.6°	90.0°
N3	C11	C12	124.1°	90.0°
N3	C11	C14	112.4°	90.0°
C11	N3	C8	122.7°	90.0°
H12	N3	C8	118.7°	90.0°
C12	C11	C14	123.2°	90.0°
C11	C12	C13	125.0°	90.0°
C11	C12	H13	117.4°	90.0°
C11	C14	N4	123.0°	90.0°
C11	C14	S2	125.2°	90.0°
C13	C12	H13	117.5°	90.0°
C12	C13	H14	109.5°	90.0°
C12	C13	H15	109.5°	90.0°
C12	C13	H16	109.5°	90.0°
H14	C13	H15	109.5°	90.0°
H14	C13	H16	109.4°	90.0°
H15	C13	H16	109.4°	90.0°
N4	C15	C16	122.6°	90.0°
N4	C15	C17	120.5°	90.0°
C15	N4	C14	111.0°	90.0°
C16	C15	C17	116.8°	90.0°
C15	C16	O4	125.6°	90.0°
C15	C16	N5	112.8°	90.0°
C15	C17	S2	104.0°	90.0°
C15	C17	H17	128.0°	90.0°
O4	C16	N5	121.4°	90.0°
S2	C17	H17	128.0°	90.0°
C17	S2	C14	92.8°	90.0°
N5	C18	C19	113.8°	90.0°
N5	C18	C20	110.3°	90.0°
C18	N5	H18	118.4°	90.0°
N5	C18	H19	107.6°	90.0°
C18	N5	C16	123.3°	90.0°
C19	C18	C20	111.4°	90.0°
C19	C18	H19	107.8°	90.0°
C18	C19	S3	122.9°	90.0°
C18	C19	N6	127.5°	90.0°
C18	C20	C21	113.9°	90.0°
C20	C18	H19	105.5°	90.0°
C18	C20	H20	108.4°	90.0°
C18	C20	H21	108.3°	90.0°
C20	C21	O5	116.4°	90.0°
C20	C21	C22	108.6°	90.0°
C21	C20	H20	108.4°	90.0°
C21	C20	H21	108.4°	90.0°
C20	C21	H22	105.3°	90.0°
O5	C21	C22	114.4°	90.0°
O5	C21	H22	107.1°	90.0°
C21	O5	H23	109.5°	90.0°
C21	C22	O6	115.0°	90.0°
C21	C22	O7	119.2°	90.0°
C22	C21	H22	104.0°	90.0°
O6	C22	O7	122.7°	90.0°
C22	O6	C51	121.4°	90.0°
H18	N5	C16	118.4°	90.0°
H20	C20	H21	109.4°	90.0°
N6	C23	C24	121.8°	90.0°
N6	C23	C25	117.0°	90.0°
C23	N6	C19	114.4°	90.0°
C24	C23	C25	121.2°	90.0°
C23	C24	O8	119.4°	90.0°
C23	C24	N7	119.7°	90.0°
C23	C25	S3	105.0°	90.0°
C23	C25	H24	127.5°	90.0°
O8	C24	N7	120.7°	90.0°
S3	C25	H24	127.5°	90.0°
C25	S3	C19	94.3°	90.0°
C26	N7	H25	119.6°	90.0°
N7	C26	C27	111.7°	90.0°
N7	C26	C28	105.9°	90.0°
N7	C26	H26	107.8°	90.0°
C26	N7	C24	120.7°	90.0°
H25	N7	C24	119.7°	90.0°
C27	C26	C28	114.0°	90.0°
C27	C26	H26	109.1°	90.0°
C26	C27	S5	122.9°	90.0°
C26	C27	N8	126.8°	90.0°
C28	C26	H26	108.2°	90.0°
C26	C28	S4	116.2°	90.0°
C26	C28	H27	107.8°	90.0°
C26	C28	H28	107.8°	90.0°
S4	C28	H27	107.8°	90.0°
S4	C28	H28	107.8°	90.0°
C28	S4	C41	101.0°	90.0°
H27	C28	H28	109.5°	90.0°
N8	C29	C30	119.7°	90.0°
N8	C29	C31	123.2°	90.0°
C29	N8	C27	113.3°	90.0°
C30	C29	C31	117.1°	90.0°
C29	C30	C1	123.7°	90.0°
C29	C30	N9	114.3°	90.0°
C29	C31	S5	102.8°	90.0°
C29	C31	H29	128.6°	90.0°
S5	C31	H29	128.6°	90.0°
C31	S5	C27	90.5°	90.0°
N9	C32	C33	113.2°	90.0°
N9	C32	C34	120.4°	90.0°
C32	N9	C30	119.2°	90.0°
C33	C32	C34	126.1°	90.0°
C32	C33	S6	123.3°	90.0°
C32	C33	N10	120.9°	90.0°
C32	C34	H30	106.6°	90.0°
C32	C34	H31	106.5°	90.0°
C32	C34	C3	120.9°	90.0°
H30	C34	H31	109.5°	90.0°
H30	C34	C3	106.5°	90.0°
H31	C34	C3	106.6°	90.0°
N10	C35	C36	122.9°	90.0°
N10	C35	C37	117.1°	90.0°
C35	N10	C33	109.9°	90.0°
C36	C35	C37	120.0°	90.0°
C35	C36	O9	123.0°	90.0°
C35	C36	N11	113.6°	90.0°
C35	C37	S6	106.9°	90.0°
C35	C37	H32	126.5°	90.0°
O9	C36	N11	123.3°	90.0°
S6	C37	H32	126.6°	90.0°
C37	S6	C33	90.4°	90.0°
C38	N11	H33	115.2°	90.0°
N11	C38	C39	131.0°	90.0°
N11	C38	C40	107.1°	90.0°
C38	N11	C36	129.6°	90.0°
H33	N11	C36	115.2°	90.0°
C39	C38	C40	121.7°	90.0°
C38	C39	H34	120.0°	90.0°
C38	C39	H35	120.0°	90.0°
C38	C40	O10	119.2°	90.0°
C38	C40	N12	114.3°	90.0°
H34	C39	H35	120.0°	90.0°
O10	C40	N12	125.6°	90.0°
H36	N12	H37	120.1°	90.0°
H36	N12	C40	120.0°	90.0°
H37	N12	C40	120.0°	90.0°
O11	C41	C44	127.0°	90.0°
O11	C41	S4	119.1°	90.0°
C41	C44	C43	125.6°	90.0°
C41	C44	N13	121.6°	90.0°
C44	C41	S4	113.4°	90.0°
C42	C43	C44	127.9°	90.0°
C42	C43	C45	129.3°	90.0°
C43	C42	H38	109.5°	90.0°
C43	C42	H39	109.5°	90.0°
C43	C42	H40	109.4°	90.0°
C44	C43	C45	102.5°	90.0°
C43	C44	N13	112.5°	90.0°
C43	C45	C46	115.8°	90.0°
C43	C45	C47	137.4°	90.0°
C44	N13	C46	106.2°	90.0°
C44	N13	H41	126.9°	90.0°
N13	C46	C45	102.7°	90.0°
N13	C46	C48	121.9°	90.0°
C46	N13	H41	126.9°	90.0°
C46	C45	C47	106.8°	90.0°
C45	C46	C48	135.3°	90.0°
C45	C47	C49	119.4°	90.0°
C45	C47	C51	114.5°	90.0°
C46	C48	C50	114.0°	90.0°
C46	C48	H42	123.0°	90.0°
C49	C47	C51	125.9°	90.0°
C47	C49	C50	126.5°	90.0°
C47	C49	H43	116.7°	90.0°
C47	C51	H44	110.3°	90.0°
C47	C51	H45	110.3°	90.0°
C47	C51	O6	106.2°	90.0°
C48	C50	C49	117.5°	90.0°
C50	C48	H42	123.0°	90.0°
C48	C50	H46	121.3°	90.0°
C50	C49	H43	116.8°	90.0°
C49	C50	H46	121.3°	90.0°
H38	C42	H39	109.5°	90.0°
H38	C42	H40	109.5°	90.0°
H39	C42	H40	109.5°	90.0°
H44	C51	H45	109.5°	90.0°
H44	C51	O6	110.3°	90.0°
H45	C51	O6	110.3°	90.0°
N1	C2	S1	116.8°	90.0°
C1	C30	N9	121.7°	90.0°
N4	C14	S2	111.6°	90.0°
S3	C19	N6	109.4°	90.0°
S5	C27	N8	109.9°	90.0°
S6	C33	N10	115.2°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	H1	90.9°	90.0°
C2	C1	C3	C30	178.3°	90.0°
C2	C1	H1	C30	120.3°	90.0°
C2	C1	C3	H2	61.4°	90.0°
C2	C1	C3	H3	55.4°	90.0°
C1	C2	N1	C4	171.9°	90.0°
C1	C2	S1	C6	170.1°	90.0°
C2	C1	C30	C29	6.6°	90.0°
C2	C1	C3	C34	177.0°	90.0°
C1	C2	N1	S1	167.6°	90.0°
C2	C1	C30	N9	179.0°	90.0°
C3	C1	H1	C30	116.8°	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	171.8°	90.0°
C1	C3	C34	C32	3.2°	90.0°
C1	C3	C34	H30	118.4°	90.0°
C1	C3	C34	H31	124.8°	90.0°
C3	C1	C2	N1	135.2°	90.0°
C3	C1	C2	S1	31.8°	90.0°
C3	C1	C30	N9	2.6°	90.0°
H1	C1	C3	H2	152.3°	90.0°
H1	C1	C3	H3	35.5°	90.0°
H1	C1	C30	C29	97.4°	90.0°
H1	C1	C3	C34	86.1°	90.0°
H1	C1	C2	N1	44.3°	90.0°
H1	C1	C2	S1	122.7°	90.0°
H1	C1	C30	N9	88.2°	90.0°
H2	C3	H3	C34	114.9°	90.0°
H2	C3	C34	C32	118.3°	90.0°
H2	C3	C34	H30	120.1°	90.0°
H2	C3	C34	H31	3.2°	90.0°
H2	C3	C1	C30	116.9°	90.0°
H3	C3	C34	C32	124.8°	90.0°
H3	C3	C34	H30	3.2°	90.0°
H3	C3	C34	H31	113.6°	90.0°
H3	C3	C1	C30	126.3°	90.0°
N1	C4	C5	C6	176.5°	90.0°
N1	C4	C5	O1	178.2°	90.0°
N1	C4	C6	S1	3.6°	90.0°
N1	C4	C6	H4	176.4°	90.0°
C4	N1	C2	S1	4.4°	90.0°
N1	C4	C5	N2	4.7°	90.0°
C4	C5	O1	N2	172.6°	90.0°
C5	C4	C6	S1	172.8°	90.0°
C5	C4	C6	H4	7.2°	90.0°
C4	C5	N2	C7	175.2°	90.0°
C4	C5	N2	H5	4.8°	90.0°
C5	C4	N1	C2	171.7°	90.0°
C6	C4	C5	O1	5.3°	90.0°
C4	C6	S1	H4	180.0°	90.0°
C6	C4	N1	C2	5.1°	90.0°
C4	C6	S1	C2	0.8°	90.0°
C6	C4	C5	N2	178.8°	90.0°
O1	C5	N2	C7	12.0°	90.0°
O1	C5	N2	H5	168.0°	90.0°
C6	S1	C2	N1	2.4°	90.0°
H4	C6	S1	C2	179.2°	90.0°
C7	N2	H5	C5	180.0°	90.0°
N2	C7	C8	C9	123.4°	90.0°
N2	C7	C8	H6	118.5°	90.0°
N2	C7	C9	H6	121.5°	90.0°
N2	C7	C8	O2	0.0°	90.0°
N2	C7	C9	O3	171.8°	90.0°
N2	C7	C9	C10	68.4°	90.0°
N2	C7	C9	H7	51.7°	90.0°
N2	C7	C8	N3	173.4°	90.0°
H5	N2	C7	C8	13.2°	90.0°
H5	N2	C7	C9	108.3°	90.0°
H5	N2	C7	H6	130.4°	90.0°
C8	C7	C9	H6	117.1°	90.0°
C7	C8	O2	N3	172.5°	90.0°
C8	C7	C9	O3	66.8°	90.0°
C8	C7	C9	C10	53.0°	90.0°
C8	C7	C9	H7	173.1°	90.0°
C7	C8	N3	C11	169.0°	90.0°
C7	C8	N3	H12	11.1°	90.0°
C8	C7	N2	C5	166.8°	90.0°
C9	C7	C8	O2	123.4°	90.0°
C7	C9	O3	C10	126.6°	90.0°
C7	C9	O3	H7	120.1°	90.0°
C7	C9	C10	H7	120.9°	90.0°
C7	C9	O3	H8	180.0°	90.0°
C7	C9	C10	H9	180.0°	90.0°
C7	C9	C10	H10	60.0°	90.0°
C7	C9	C10	H11	60.0°	90.0°
C9	C7	N2	C5	71.7°	90.0°
C9	C7	C8	N3	63.2°	90.0°
H6	C7	C8	O2	118.5°	90.0°
H6	C7	C9	O3	50.3°	90.0°
H6	C7	C9	C10	170.1°	90.0°
H6	C7	C9	H7	69.7°	90.0°
H6	C7	N2	C5	49.6°	90.0°
H6	C7	C8	N3	54.9°	90.0°
O2	C8	N3	C11	18.5°	90.0°
O2	C8	N3	H12	161.5°	90.0°
O3	C9	C10	H7	114.2°	90.0°
O3	C9	C10	H9	55.1°	90.0°
O3	C9	C10	H10	175.2°	90.0°
O3	C9	C10	H11	64.9°	90.0°
C10	C9	O3	H8	53.4°	90.0°
C9	C10	H9	H10	120.0°	90.0°
C9	C10	H9	H11	120.0°	90.0°
C9	C10	H10	H11	120.0°	90.0°
H7	C9	O3	H8	59.9°	90.0°
H7	C9	C10	H9	59.1°	90.0°
H7	C9	C10	H10	60.9°	90.0°
H7	C9	C10	H11	179.1°	90.0°
H9	C10	H10	H11	120.0°	90.0°
C11	N3	H12	C8	180.0°	90.0°
N3	C11	C12	C14	173.3°	90.0°
N3	C11	C12	C13	4.7°	90.0°
N3	C11	C12	H13	175.3°	90.0°
N3	C11	C14	N4	22.7°	90.0°
N3	C11	C14	S2	163.1°	90.0°
H12	N3	C11	C12	116.0°	90.0°
H12	N3	C11	C14	57.9°	90.0°
C11	C12	C13	H13	180.0°	90.0°
C11	C12	C13	H14	180.0°	90.0°
C11	C12	C13	H15	60.0°	90.0°
C11	C12	C13	H16	60.0°	90.0°
C12	C11	N3	C8	63.9°	90.0°
C12	C11	C14	N4	163.3°	90.0°
C12	C11	C14	S2	10.8°	90.0°
C14	C11	C12	C13	168.6°	90.0°
C14	C11	C12	H13	11.4°	90.0°
C11	C14	N4	C15	177.9°	90.0°
C11	C14	S2	C17	178.6°	90.0°
C14	C11	N3	C8	122.1°	90.0°
C11	C14	N4	S2	174.9°	90.0°
C12	C13	H14	H15	120.0°	90.0°
C12	C13	H14	H16	120.0°	90.0°
C12	C13	H15	H16	120.0°	90.0°
H13	C12	C13	H14	0.0°	90.0°
H13	C12	C13	H15	120.0°	90.0°
H13	C12	C13	H16	120.0°	90.0°
H14	C13	H15	H16	120.0°	90.0°
N4	C15	C16	C17	176.5°	90.0°
N4	C15	C16	O4	178.5°	90.0°
N4	C15	C17	S2	2.6°	90.0°
N4	C15	C17	H17	177.4°	90.0°
C15	N4	C14	S2	3.0°	90.0°
N4	C15	C16	N5	2.9°	90.0°
C15	C16	O4	N5	175.2°	90.0°
C16	C15	C17	S2	173.9°	90.0°
C16	C15	C17	H17	6.1°	90.0°
C15	C16	N5	C18	175.3°	90.0°
C15	C16	N5	H18	4.7°	90.0°
C16	C15	N4	C14	176.5°	90.0°
C17	C15	C16	O4	5.1°	90.0°
C15	C17	S2	H17	180.0°	90.0°
C17	C15	N4	C14	0.1°	90.0°
C15	C17	S2	C14	3.5°	90.0°
C17	C15	C16	N5	179.4°	90.0°
O4	C16	N5	C18	8.9°	90.0°
O4	C16	N5	H18	171.1°	90.0°
C17	S2	C14	N4	3.9°	90.0°
H17	C17	S2	C14	176.5°	90.0°
N5	C18	C19	C20	125.4°	90.0°
N5	C18	C19	H19	119.2°	90.0°
N5	C18	C20	H19	115.9°	90.0°
N5	C18	C20	C21	57.3°	90.0°
C18	N5	H18	C16	180.0°	90.0°
N5	C18	C20	H20	63.3°	90.0°
N5	C18	C20	H21	178.0°	90.0°
N5	C18	C19	S3	125.6°	90.0°
N5	C18	C19	N6	50.2°	90.0°
C19	C18	C20	H19	116.7°	90.0°
C19	C18	C20	C21	175.3°	90.0°
C19	C18	N5	H18	73.9°	90.0°
C19	C18	C20	H20	64.1°	90.0°
C19	C18	C20	H21	54.6°	90.0°
C18	C19	N6	C23	176.2°	90.0°
C18	C19	S3	C25	176.7°	90.0°
C19	C18	N5	C16	106.1°	90.0°
C18	C19	S3	N6	176.5°	90.0°
C18	C20	C21	H20	120.7°	90.0°
C18	C20	C21	H21	120.7°	90.0°
C18	C20	C21	O5	54.8°	90.0°
C18	C20	C21	C22	174.5°	90.0°
C20	C18	N5	H18	52.1°	90.0°
C18	C20	H20	H21	118.0°	90.0°
C18	C20	C21	H22	63.6°	90.0°
C20	C18	N5	C16	127.9°	90.0°
C20	C18	C19	S3	108.9°	90.0°
C20	C18	C19	N6	75.2°	90.0°
C20	C21	O5	C22	127.9°	90.0°
C20	C21	O5	H22	117.4°	90.0°
C20	C21	C22	H22	111.8°	90.0°
C20	C21	C22	O6	38.2°	90.0°
C20	C21	C22	O7	122.4°	90.0°
C21	C20	C18	H19	58.6°	90.0°
C21	C20	H20	H21	118.0°	90.0°
C20	C21	O5	H23	124.1°	90.0°
O5	C21	C22	H22	116.4°	90.0°
O5	C21	C22	O6	170.0°	90.0°
O5	C21	C22	O7	9.4°	90.0°
O5	C21	C20	H20	175.4°	90.0°
O5	C21	C20	H21	65.9°	90.0°
C21	C22	O6	O7	159.9°	90.0°
C22	C21	C20	H20	53.9°	90.0°
C22	C21	C20	H21	64.8°	90.0°
C22	C21	O5	H23	3.8°	90.0°
C21	C22	O6	C51	177.4°	90.0°
O6	C22	C21	H22	73.5°	90.0°
C22	O6	C51	C47	150.1°	90.0°
C22	O6	C51	H44	30.6°	90.0°
C22	O6	C51	H45	90.4°	90.0°
O7	C22	C21	H22	125.8°	90.0°
O7	C22	O6	C51	17.5°	90.0°
H18	N5	C18	H19	166.7°	90.0°
H19	C18	C20	H20	179.2°	90.0°
H19	C18	C20	H21	62.1°	90.0°
H19	C18	N5	C16	13.3°	90.0°
H19	C18	C19	S3	6.4°	90.0°
H19	C18	C19	N6	169.4°	90.0°
H20	C20	C21	H22	57.1°	90.0°
H21	C20	C21	H22	175.7°	90.0°
H22	C21	O5	H23	118.5°	90.0°
N6	C23	C24	C25	177.5°	90.0°
N6	C23	C24	O8	170.5°	90.0°
N6	C23	C25	S3	0.5°	90.0°
N6	C23	C25	H24	179.5°	90.0°
C23	N6	C19	S3	0.1°	90.0°
N6	C23	C24	N7	5.0°	90.0°
C23	C24	O8	N7	175.5°	90.0°
C24	C23	C25	S3	178.1°	90.0°
C24	C23	C25	H24	1.9°	90.0°
C23	C24	N7	C26	177.9°	90.0°
C23	C24	N7	H25	2.1°	90.0°
C24	C23	N6	C19	178.0°	90.0°
C25	C23	C24	O8	12.0°	90.0°
C23	C25	S3	H24	180.0°	90.0°
C23	C25	S3	C19	0.4°	90.0°
C25	C23	N6	C19	0.4°	90.0°
C25	C23	C24	N7	172.5°	90.0°
O8	C24	N7	C26	6.6°	90.0°
O8	C24	N7	H25	173.4°	90.0°
C25	S3	C19	N6	0.2°	90.0°
H24	C25	S3	C19	179.6°	90.0°
C26	N7	H25	C24	180.0°	90.0°
N7	C26	C27	C28	119.9°	90.0°
N7	C26	C27	H26	119.1°	90.0°
N7	C26	C28	H26	115.4°	90.0°
N7	C26	C28	S4	60.7°	90.0°
N7	C26	C28	H27	178.3°	90.0°
N7	C26	C28	H28	60.3°	90.0°
N7	C26	C27	S5	34.7°	90.0°
N7	C26	C27	N8	152.8°	90.0°
H25	N7	C26	C27	58.2°	90.0°
H25	N7	C26	C28	66.4°	90.0°
H25	N7	C26	H26	178.0°	90.0°
C27	C26	C28	H26	121.5°	90.0°
C27	C26	C28	S4	62.4°	90.0°
C27	C26	C28	H27	58.5°	90.0°
C27	C26	C28	H28	176.6°	90.0°
C26	C27	N8	C29	168.5°	90.0°
C26	C27	S5	C31	171.3°	90.0°
C27	C26	N7	C24	121.8°	90.0°
C26	C27	S5	N8	173.6°	90.0°
C26	C28	S4	H27	121.0°	90.0°
C26	C28	S4	H28	121.0°	90.0°
C26	C28	H27	H28	117.0°	90.0°
C28	C26	N7	C24	113.6°	90.0°
C28	C26	C27	S5	154.7°	90.0°
C28	C26	C27	N8	32.8°	90.0°
C26	C28	S4	C41	101.1°	90.0°
H26	C26	C28	S4	176.1°	90.0°
H26	C26	C28	H27	63.0°	90.0°
H26	C26	C28	H28	55.1°	90.0°
H26	C26	N7	C24	2.0°	90.0°
H26	C26	C27	S5	84.3°	90.0°
H26	C26	C27	N8	88.2°	90.0°
S4	C28	H27	H28	117.0°	90.0°
C28	S4	C41	O11	0.4°	90.0°
C28	S4	C41	C44	171.9°	90.0°
H27	C28	S4	C41	138.0°	90.0°
H28	C28	S4	C41	19.9°	90.0°
N8	C29	C30	C31	177.4°	90.0°
N8	C29	C31	S5	4.0°	90.0°
N8	C29	C31	H29	176.0°	90.0°
N8	C29	C30	C1	54.8°	90.0°
C29	N8	C27	S5	4.8°	90.0°
N8	C29	C30	N9	119.9°	90.0°
C30	C29	C31	S5	178.7°	90.0°
C30	C29	C31	H29	1.4°	90.0°
C29	C30	N9	C32	175.8°	90.0°
C29	C30	C1	N9	174.3°	90.0°
C30	C29	N8	C27	176.5°	90.0°
C29	C31	S5	H29	180.0°	90.0°
C31	C29	C30	C1	122.7°	90.0°
C29	C31	S5	C27	0.7°	90.0°
C31	C29	N8	C27	6.3°	90.0°
C31	C29	C30	N9	62.6°	90.0°
C31	S5	C27	N8	2.3°	90.0°
H29	C31	S5	C27	179.3°	90.0°
N9	C32	C33	C34	174.0°	90.0°
N9	C32	C34	H30	122.1°	90.0°
N9	C32	C34	H31	121.1°	90.0°
N9	C32	C34	C3	0.5°	90.0°
C32	N9	C30	C1	1.0°	90.0°
N9	C32	C33	S6	16.2°	90.0°
N9	C32	C33	N10	173.4°	90.0°
C33	C32	C34	H30	64.4°	90.0°
C33	C32	C34	H31	52.5°	90.0°
C32	C33	N10	C35	177.8°	90.0°
C32	C33	S6	C37	177.8°	90.0°
C33	C32	C34	C3	174.1°	90.0°
C33	C32	N9	C30	176.9°	90.0°
C32	C33	S6	N10	170.9°	90.0°
C32	C34	H30	H31	114.8°	90.0°
C32	C34	H30	C3	130.3°	90.0°
C32	C34	H31	C3	130.3°	90.0°
C34	C32	N9	C30	2.6°	90.0°
C34	C32	C33	S6	169.8°	90.0°
C34	C32	C33	N10	0.6°	90.0°
H30	C34	H31	C3	114.8°	90.0°
N10	C35	C36	C37	177.2°	90.0°
N10	C35	C36	O9	176.5°	90.0°
N10	C35	C37	S6	2.3°	90.0°
N10	C35	C37	H32	177.6°	90.0°
C35	N10	C33	S6	6.6°	90.0°
N10	C35	C36	N11	6.0°	90.0°
C35	C36	O9	N11	177.2°	90.0°
C36	C35	C37	S6	179.7°	90.0°
C36	C35	C37	H32	0.3°	90.0°
C35	C36	N11	C38	176.4°	90.0°
C35	C36	N11	H33	3.6°	90.0°
C36	C35	N10	C33	174.8°	90.0°
C37	C35	C36	O9	6.3°	90.0°
C35	C37	S6	H32	180.0°	90.0°
C35	C37	S6	C33	5.0°	90.0°
C37	C35	N10	C33	2.5°	90.0°
C37	C35	C36	N11	171.2°	90.0°
O9	C36	N11	C38	6.2°	90.0°
O9	C36	N11	H33	173.8°	90.0°
C37	S6	C33	N10	6.9°	90.0°
H32	C37	S6	C33	175.0°	90.0°
C38	N11	H33	C36	180.0°	90.0°
N11	C38	C39	C40	176.0°	90.0°
N11	C38	C39	H34	176.0°	90.0°
N11	C38	C39	H35	3.9°	90.0°
N11	C38	C40	O10	9.1°	90.0°
N11	C38	C40	N12	178.8°	90.0°
H33	N11	C38	C39	177.4°	90.0°
H33	N11	C38	C40	6.1°	90.0°
C38	C39	H34	H35	180.0°	90.0°
C39	C38	C40	O10	174.0°	90.0°
C39	C38	N11	C36	2.6°	90.0°
C39	C38	C40	N12	4.3°	90.0°
C40	C38	C39	H34	0.0°	90.0°
C40	C38	C39	H35	180.0°	90.0°
C38	C40	O10	N12	168.4°	90.0°
C38	C40	N12	H36	169.0°	90.0°
C38	C40	N12	H37	11.0°	90.0°
C40	C38	N11	C36	173.9°	90.0°
O10	C40	N12	H36	0.0°	90.0°
O10	C40	N12	H37	180.0°	90.0°
H36	N12	H37	C40	180.0°	90.0°
O11	C41	C44	S4	171.5°	90.0°
O11	C41	C44	C43	5.8°	90.0°
O11	C41	C44	N13	178.9°	90.0°
C41	C44	C43	C42	10.0°	90.0°
C41	C44	C43	N13	173.7°	90.0°
C41	C44	C43	C45	175.3°	90.0°
C41	C44	N13	C46	178.2°	90.0°
C41	C44	N13	H41	1.8°	90.0°
C42	C43	C44	C45	174.7°	90.0°
C42	C43	C44	N13	176.3°	90.0°
C42	C43	C45	C46	172.8°	90.0°
C42	C43	C45	C47	9.6°	90.0°
C43	C42	H38	H39	120.0°	90.0°
C43	C42	H38	H40	120.0°	90.0°
C43	C42	H39	H40	120.0°	90.0°
C43	C44	N13	C46	4.2°	90.0°
C44	C43	C45	C46	1.8°	90.0°
C44	C43	C45	C47	175.8°	90.0°
C44	C43	C42	H38	93.3°	90.0°
C44	C43	C42	H39	146.7°	90.0°
C44	C43	C42	H40	26.7°	90.0°
C43	C44	N13	H41	175.7°	90.0°
C43	C44	C41	S4	165.8°	90.0°
C45	C43	C44	N13	1.6°	90.0°
C43	C45	C46	N13	4.3°	90.0°
C43	C45	C46	C47	178.3°	90.0°
C43	C45	C46	C48	173.0°	90.0°
C43	C45	C47	C49	174.9°	90.0°
C43	C45	C47	C51	10.0°	90.0°
C45	C43	C42	H38	93.5°	90.0°
C45	C43	C42	H39	26.6°	90.0°
C45	C43	C42	H40	146.6°	90.0°
C44	N13	C46	H41	180.0°	90.0°
C44	N13	C46	C45	4.8°	90.0°
C44	N13	C46	C48	173.0°	90.0°
N13	C44	C41	S4	7.4°	90.0°
N13	C46	C45	C48	177.3°	90.0°
N13	C46	C45	C47	174.0°	90.0°
N13	C46	C48	C50	177.7°	90.0°
N13	C46	C48	H42	2.3°	90.0°
C46	C45	C47	C49	7.3°	90.0°
C46	C45	C47	C51	167.8°	90.0°
C45	C46	C48	C50	5.4°	90.0°
C45	C46	N13	H41	175.2°	90.0°
C45	C46	C48	H42	174.6°	90.0°
C47	C45	C46	C48	8.7°	90.0°
C45	C47	C49	C51	174.5°	90.0°
C45	C47	C49	C50	4.4°	90.0°
C45	C47	C49	H43	175.6°	90.0°
C45	C47	C51	H44	178.9°	90.0°
C45	C47	C51	H45	60.0°	90.0°
C45	C47	C51	O6	59.5°	90.0°
C46	C48	C50	H42	180.0°	90.0°
C46	C48	C50	C49	0.0°	90.0°
C48	C46	N13	H41	7.0°	90.0°
C46	C48	C50	H46	180.0°	90.0°
C47	C49	C50	C48	0.3°	90.0°
C47	C49	C50	H43	180.0°	90.0°
C49	C47	C51	H44	4.2°	90.0°
C49	C47	C51	H45	125.2°	90.0°
C47	C49	C50	H46	179.7°	90.0°
C49	C47	C51	O6	115.3°	90.0°
C51	C47	C49	C50	170.1°	90.0°
C51	C47	C49	H43	9.9°	90.0°
C47	C51	H44	H45	121.5°	90.0°
C47	C51	H44	O6	117.0°	90.0°
C47	C51	H45	O6	117.0°	90.0°
C48	C50	C49	H46	180.0°	90.0°
C48	C50	C49	H43	179.7°	90.0°
C49	C50	C48	H42	180.0°	90.0°
H38	C42	H39	H40	120.0°	90.0°
H42	C48	C50	H46	0.0°	90.0°
H43	C49	C50	H46	0.3°	90.0°
H44	C51	H45	O6	121.5°	90.0°
C34	C3	C1	C30	4.7°	90.0°
N1	C2	C1	C30	46.5°	90.0°
S1	C2	C1	C30	146.4°	90.0°

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