SI9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	C18	sing	0.00Å	1.53Å
C19	N3	sing	0.00Å	1.50Å
C18	C17	sing	0.00Å	1.53Å
C26	N3	sing	0.00Å	1.52Å
C26	C25	sing	0.00Å	1.56Å
C16	C17	doub	0.00Å	1.41Å	Aromatic
C16	C15	sing	0.00Å	1.39Å	Aromatic
C11	N3	sing	0.00Å	1.57Å
C11	C12	sing	0.00Å	1.56Å
N3	CU1	sing	0.00Å	2.28Å
C17	N4	sing	0.00Å	1.41Å	Aromatic
C15	C14	doub	0.00Å	1.40Å	Aromatic
C25	C24	sing	0.00Å	1.54Å
C12	C27	sing	0.00Å	1.59Å
C27	C28	sing	0.00Å	1.52Å
N4	C13	doub	0.00Å	1.40Å	Aromatic
N4	CU1	sing	0.00Å	2.12Å
C14	C13	sing	0.00Å	1.42Å	Aromatic
C24	C23	doub	0.00Å	1.39Å	Aromatic
C24	N5	sing	0.00Å	1.40Å	Aromatic
O1	C1	doub	0.00Å	1.27Å
C23	C22	sing	0.00Å	1.37Å	Aromatic
CU1	N5	sing	0.00Å	2.10Å
N5	C20	doub	0.00Å	1.32Å	Aromatic
C28	N6	sing	0.00Å	1.54Å
C1	N6	sing	0.00Å	1.36Å
C1	C2	sing	0.00Å	1.56Å
C22	C21	doub	0.00Å	1.40Å	Aromatic
C2	C3	sing	0.00Å	1.54Å
C20	C21	sing	0.00Å	1.29Å	Aromatic
C3	C4	sing	0.00Å	1.57Å
C4	C5	sing	0.00Å	1.53Å
C5	C6	sing	0.00Å	1.53Å
C6	C10	sing	0.00Å	1.52Å
C6	S1	sing	0.00Å	1.82Å
N2	C10	sing	0.00Å	1.49Å
N2	C9	sing	0.00Å	1.34Å
C10	C8	sing	0.00Å	1.60Å
S1	C7	sing	0.00Å	1.82Å
C9	O3	doub	0.00Å	1.28Å
C9	N1	sing	0.00Å	1.34Å
C8	C7	sing	0.00Å	1.55Å
C8	N1	sing	0.00Å	1.45Å
N1	H1	sing	0.00Å	1.00Å
N2	H2	sing	0.00Å	1.00Å
C10	H3	sing	0.00Å	1.10Å
C8	H4	sing	0.00Å	1.10Å
C7	H5	sing	0.00Å	1.10Å
C7	H6	sing	0.00Å	1.10Å
C6	H7	sing	0.00Å	1.10Å
C5	H8	sing	0.00Å	1.10Å
C5	H9	sing	0.00Å	1.10Å
C4	H10	sing	0.00Å	1.10Å
C4	H11	sing	0.00Å	1.10Å
C3	H12	sing	0.00Å	1.10Å
C3	H13	sing	0.00Å	1.10Å
C2	H14	sing	0.00Å	1.10Å
C2	H15	sing	0.00Å	1.10Å
N6	H16	sing	0.00Å	1.00Å
C28	H17	sing	0.00Å	1.10Å
C28	H18	sing	0.00Å	1.10Å
C27	H19	sing	0.00Å	1.10Å
C27	H20	sing	0.00Å	1.10Å
C12	H21	sing	0.00Å	1.10Å
C12	H22	sing	0.00Å	1.10Å
C11	H23	sing	0.00Å	1.10Å
C11	H24	sing	0.00Å	1.10Å
C26	H25	sing	0.00Å	1.10Å
C26	H26	sing	0.00Å	1.10Å
C25	H27	sing	0.00Å	1.10Å
C25	H28	sing	0.00Å	1.10Å
C23	H29	sing	0.00Å	1.08Å
C22	H30	sing	0.00Å	1.08Å
C21	H31	sing	0.00Å	1.08Å
C20	H32	sing	0.00Å	1.08Å
C19	H33	sing	0.00Å	1.10Å
C19	H34	sing	0.00Å	1.10Å
C18	H35	sing	0.00Å	1.10Å
C18	H36	sing	0.00Å	1.10Å
C16	H37	sing	0.00Å	1.08Å
C15	H38	sing	0.00Å	1.08Å
C14	H39	sing	0.00Å	1.08Å
C13	H40	sing	0.00Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	C19	N3	111.9°	90.0°
C19	C18	C17	107.6°	90.0°
C18	C19	H33	108.9°	90.0°
C18	C19	H34	108.9°	90.0°
C19	C18	H35	109.9°	90.0°
C19	C18	H36	109.9°	90.0°
C19	N3	C26	100.2°	90.0°
C19	N3	C11	102.7°	90.0°
C19	N3	CU1	116.6°	90.0°
N3	C19	H33	108.9°	90.0°
N3	C19	H34	108.9°	90.0°
C18	C17	C16	116.9°	90.0°
C18	C17	N4	120.4°	90.0°
C17	C18	H35	109.9°	90.0°
C17	C18	H36	109.9°	90.0°
N3	C26	C25	117.3°	90.0°
C26	N3	C11	100.2°	90.0°
C26	N3	CU1	118.8°	90.0°
N3	C26	H25	107.5°	90.0°
N3	C26	H26	107.5°	90.0°
C26	C25	C24	112.7°	90.0°
C25	C26	H25	107.5°	90.0°
C25	C26	H26	107.5°	90.0°
C26	C25	H27	108.6°	90.0°
C26	C25	H28	108.7°	90.0°
C17	C16	C15	116.2°	90.0°
C16	C17	N4	122.6°	90.0°
C17	C16	H37	121.9°	90.0°
C16	C15	C14	119.3°	90.0°
C15	C16	H37	121.9°	90.0°
C16	C15	H38	120.3°	90.0°
N3	C11	C12	114.4°	90.0°
C11	N3	CU1	115.5°	90.0°
N3	C11	H23	108.2°	90.0°
N3	C11	H24	108.2°	90.0°
C11	C12	C27	118.9°	90.0°
C11	C12	H21	107.1°	90.0°
C11	C12	H22	107.1°	90.0°
C12	C11	H23	108.2°	90.0°
C12	C11	H24	108.2°	90.0°
N3	CU1	N4	87.4°	90.0°
N3	CU1	N5	88.3°	90.0°
C17	N4	C13	123.2°	90.0°
C17	N4	CU1	117.8°	90.0°
C15	C14	C13	126.5°	90.0°
C14	C15	H38	120.3°	90.0°
C15	C14	H39	116.7°	90.0°
C25	C24	C23	116.0°	90.0°
C25	C24	N5	125.0°	90.0°
C24	C25	H27	108.7°	90.0°
C24	C25	H28	108.7°	90.0°
C12	C27	C28	102.9°	90.0°
C12	C27	H19	111.1°	90.0°
C12	C27	H20	111.1°	90.0°
C27	C12	H21	107.1°	90.0°
C27	C12	H22	107.1°	90.0°
C27	C28	N6	104.3°	90.0°
C27	C28	H17	110.7°	90.0°
C27	C28	H18	110.8°	90.0°
C28	C27	H19	111.1°	90.0°
C28	C27	H20	111.1°	90.0°
C13	N4	CU1	118.9°	90.0°
N4	C13	C14	111.9°	90.0°
N4	C13	H40	124.0°	90.0°
N4	CU1	N5	105.4°	90.0°
C13	C14	H39	116.8°	90.0°
C14	C13	H40	124.0°	90.0°
C23	C24	N5	119.0°	90.0°
C24	C23	C22	112.2°	90.0°
C24	C23	H29	123.9°	90.0°
C24	N5	CU1	130.8°	90.0°
C24	N5	C20	127.5°	90.0°
O1	C1	N6	125.5°	90.0°
O1	C1	C2	119.0°	90.0°
C23	C22	C21	124.4°	90.0°
C22	C23	H29	123.9°	90.0°
C23	C22	H30	117.8°	90.0°
CU1	N5	C20	101.6°	90.0°
N5	C20	C21	113.8°	90.0°
N5	C20	H32	123.1°	90.0°
C28	N6	C1	115.0°	90.0°
C28	N6	H16	122.5°	90.0°
N6	C28	H17	110.7°	90.0°
N6	C28	H18	110.7°	90.0°
N6	C1	C2	115.4°	90.0°
C1	N6	H16	122.5°	90.0°
C1	C2	C3	112.3°	90.0°
C1	C2	H14	108.8°	90.0°
C1	C2	H15	108.8°	90.0°
C22	C21	C20	123.1°	90.0°
C21	C22	H30	117.8°	90.0°
C22	C21	H31	118.5°	90.0°
C2	C3	C4	110.8°	90.0°
C2	C3	H12	109.1°	90.0°
C2	C3	H13	109.2°	90.0°
C3	C2	H14	108.8°	90.0°
C3	C2	H15	108.8°	90.0°
C20	C21	H31	118.5°	90.0°
C21	C20	H32	123.1°	90.0°
C3	C4	C5	110.1°	90.0°
C3	C4	H10	109.3°	90.0°
C3	C4	H11	109.3°	90.0°
C4	C3	H12	109.1°	90.0°
C4	C3	H13	109.1°	90.0°
C4	C5	C6	111.8°	90.0°
C4	C5	H8	108.9°	90.0°
C4	C5	H9	108.9°	90.0°
C5	C4	H10	109.3°	90.0°
C5	C4	H11	109.3°	90.0°
C5	C6	C10	115.1°	90.0°
C5	C6	S1	115.3°	90.0°
C5	C6	H7	108.2°	90.0°
C6	C5	H8	108.9°	90.0°
C6	C5	H9	108.9°	90.0°
C10	C6	S1	104.0°	90.0°
C6	C10	N2	112.8°	90.0°
C6	C10	C8	109.6°	90.0°
C6	C10	H3	110.8°	90.0°
C10	C6	H7	108.3°	90.0°
C6	S1	C7	90.4°	90.0°
S1	C6	H7	105.3°	90.0°
C10	N2	C9	111.4°	90.0°
N2	C10	C8	102.1°	90.0°
C10	N2	H2	124.3°	90.0°
N2	C10	H3	111.3°	90.0°
N2	C9	O3	124.8°	90.0°
N2	C9	N1	111.0°	90.0°
C9	N2	H2	124.3°	90.0°
C10	C8	C7	107.9°	90.0°
C10	C8	N1	102.0°	90.0°
C8	C10	H3	109.8°	90.0°
C10	C8	H4	110.5°	90.0°
S1	C7	C8	104.5°	90.0°
S1	C7	H5	110.7°	90.0°
S1	C7	H6	110.7°	90.0°
O3	C9	N1	124.2°	90.0°
C9	N1	C8	113.4°	90.0°
C9	N1	H1	123.3°	90.0°
C7	C8	N1	112.1°	90.0°
C7	C8	H4	111.1°	90.0°
C8	C7	H5	110.7°	90.0°
C8	C7	H6	110.7°	90.0°
C8	N1	H1	123.3°	90.0°
N1	C8	H4	112.8°	90.0°
H5	C7	H6	109.5°	90.0°
H8	C5	H9	109.5°	90.0°
H10	C4	H11	109.5°	90.0°
H12	C3	H13	109.5°	90.0°
H14	C2	H15	109.5°	90.0°
H17	C28	H18	109.5°	90.0°
H19	C27	H20	109.5°	90.0°
H21	C12	H22	109.5°	90.0°
H23	C11	H24	109.5°	90.0°
H25	C26	H26	109.5°	90.0°
H27	C25	H28	109.5°	90.0°
H33	C19	H34	109.5°	90.0°
H35	C18	H36	109.4°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C18	C19	N3	H33	120.4°	90.0°
C18	C19	N3	H34	120.4°	90.0°
C19	C18	C17	H35	119.7°	90.0°
C19	C18	C17	H36	119.7°	90.0°
C18	C19	N3	C26	152.0°	90.0°
C19	C18	C17	C16	111.3°	90.0°
C18	C19	N3	C11	105.0°	90.0°
C18	C19	N3	CU1	22.4°	90.0°
C19	C18	C17	N4	65.1°	90.0°
C18	C19	H33	H34	118.9°	90.0°
C19	C18	H35	H36	120.8°	90.0°
N3	C19	C18	C17	77.5°	90.0°
C19	N3	C26	C11	105.1°	90.0°
C19	N3	C26	CU1	128.2°	90.0°
C19	N3	C26	C25	179.0°	90.0°
C19	N3	C11	CU1	128.1°	90.0°
C19	N3	C11	C12	173.1°	90.0°
C19	N3	CU1	N4	28.7°	90.0°
C19	N3	CU1	N5	134.1°	90.0°
C19	N3	C11	H23	66.2°	90.0°
C19	N3	C11	H24	52.4°	90.0°
C19	N3	C26	H25	57.9°	90.0°
C19	N3	C26	H26	59.9°	90.0°
N3	C19	H33	H34	118.9°	90.0°
N3	C19	C18	H35	42.3°	90.0°
N3	C19	C18	H36	162.8°	90.0°
C18	C17	C16	N4	176.3°	90.0°
C18	C17	C16	C15	179.8°	90.0°
C18	C17	N4	C13	179.4°	90.0°
C18	C17	N4	CU1	5.0°	90.0°
C17	C18	C19	H33	42.9°	90.0°
C17	C18	C19	H34	162.2°	90.0°
C17	C18	H35	H36	120.8°	90.0°
C18	C17	C16	H37	0.2°	90.0°
N3	C26	C25	H25	121.1°	90.0°
N3	C26	C25	H26	121.1°	90.0°
C26	N3	C11	CU1	128.9°	90.0°
C26	N3	C11	C12	83.9°	90.0°
N3	C26	C25	C24	63.9°	90.0°
C26	N3	CU1	N4	91.4°	90.0°
C26	N3	CU1	N5	14.0°	90.0°
C26	N3	C11	H23	36.8°	90.0°
C26	N3	C11	H24	155.4°	90.0°
N3	C26	H25	H26	116.5°	90.0°
N3	C26	C25	H27	175.7°	90.0°
N3	C26	C25	H28	56.6°	90.0°
C26	N3	C19	H33	31.7°	90.0°
C26	N3	C19	H34	87.6°	90.0°
C25	C26	N3	C11	75.9°	90.0°
C25	C26	N3	CU1	50.8°	90.0°
C26	C25	C24	H27	120.5°	90.0°
C26	C25	C24	H28	120.5°	90.0°
C26	C25	C24	C23	141.3°	90.0°
C26	C25	C24	N5	37.9°	90.0°
C25	C26	H25	H26	116.4°	90.0°
C26	C25	H27	H28	118.5°	90.0°
C17	C16	C15	H37	180.0°	90.0°
C17	C16	C15	C14	4.8°	90.0°
C16	C17	N4	C13	3.1°	90.0°
C16	C17	N4	CU1	178.8°	90.0°
C16	C17	C18	H35	128.9°	90.0°
C16	C17	C18	H36	8.4°	90.0°
C17	C16	C15	H38	175.2°	90.0°
C15	C16	C17	N4	3.8°	90.0°
C16	C15	C14	H38	180.0°	90.0°
C16	C15	C14	C13	5.5°	90.0°
C16	C15	C14	H39	174.5°	90.0°
N3	C11	C12	H23	120.7°	90.0°
N3	C11	C12	H24	120.7°	90.0°
N3	C11	C12	C27	140.7°	90.0°
C11	N3	CU1	N4	149.5°	90.0°
C11	N3	CU1	N5	105.0°	90.0°
N3	C11	C12	H21	19.3°	90.0°
N3	C11	C12	H22	98.0°	90.0°
N3	C11	H23	H24	117.8°	90.0°
C11	N3	C26	H25	162.9°	90.0°
C11	N3	C26	H26	45.2°	90.0°
C11	N3	C19	H33	134.6°	90.0°
C11	N3	C19	H34	15.4°	90.0°
C12	C11	N3	CU1	45.0°	90.0°
C11	C12	C27	H21	121.4°	90.0°
C11	C12	C27	H22	121.3°	90.0°
C11	C12	C27	C28	161.9°	90.0°
C11	C12	C27	H19	79.1°	90.0°
C11	C12	C27	H20	43.0°	90.0°
C11	C12	H21	H22	115.7°	90.0°
C12	C11	H23	H24	117.8°	90.0°
N3	CU1	N4	C17	42.9°	90.0°
N3	CU1	N4	C13	141.3°	90.0°
N3	CU1	N4	N5	87.5°	90.0°
N3	CU1	N5	C24	9.8°	90.0°
N3	CU1	N5	C20	167.3°	90.0°
CU1	N3	C11	H23	165.7°	90.0°
CU1	N3	C11	H24	75.7°	90.0°
CU1	N3	C26	H25	70.3°	90.0°
CU1	N3	C26	H26	171.9°	90.0°
CU1	N3	C19	H33	98.0°	90.0°
CU1	N3	C19	H34	142.7°	90.0°
C17	N4	C13	CU1	175.6°	90.0°
C17	N4	C13	C14	3.0°	90.0°
C17	N4	CU1	N5	130.3°	90.0°
N4	C17	C18	H35	54.6°	90.0°
N4	C17	C18	H36	175.2°	90.0°
N4	C17	C16	H37	176.2°	90.0°
C17	N4	C13	H40	176.9°	90.0°
C15	C14	C13	N4	4.4°	90.0°
C15	C14	C13	H39	180.0°	90.0°
C14	C15	C16	H37	175.2°	90.0°
C15	C14	C13	H40	175.6°	90.0°
C25	C24	C23	N5	179.3°	90.0°
C25	C24	C23	C22	178.2°	90.0°
C25	C24	N5	CU1	1.4°	90.0°
C25	C24	N5	C20	177.9°	90.0°
C24	C25	C26	H25	57.3°	90.0°
C24	C25	C26	H26	175.0°	90.0°
C24	C25	H27	H28	118.5°	90.0°
C25	C24	C23	H29	1.8°	90.0°
C12	C27	C28	H19	118.9°	90.0°
C12	C27	C28	H20	119.0°	90.0°
C12	C27	C28	N6	176.4°	90.0°
C12	C27	C28	H17	64.4°	90.0°
C12	C27	C28	H18	57.2°	90.0°
C12	C27	H19	H20	123.1°	90.0°
C27	C12	H21	H22	115.7°	90.0°
C27	C12	C11	H23	98.6°	90.0°
C27	C12	C11	H24	20.0°	90.0°
C27	C28	N6	H17	119.2°	90.0°
C27	C28	N6	H18	119.2°	90.0°
C27	C28	N6	C1	98.3°	90.0°
C27	C28	N6	H16	81.7°	90.0°
C27	C28	H17	H18	122.4°	90.0°
C28	C27	H19	H20	123.1°	90.0°
C28	C27	C12	H21	40.6°	90.0°
C28	C27	C12	H22	76.7°	90.0°
N4	C13	C14	H40	180.0°	90.0°
C13	N4	CU1	N5	53.9°	90.0°
N4	C13	C14	H39	175.7°	90.0°
CU1	N4	C13	C14	178.6°	90.0°
N4	CU1	N5	C24	96.5°	90.0°
N4	CU1	N5	C20	80.6°	90.0°
CU1	N4	C13	H40	1.4°	90.0°
C13	C14	C15	H38	174.5°	90.0°
C24	C23	C22	H29	180.0°	90.0°
C23	C24	N5	CU1	177.8°	90.0°
C23	C24	N5	C20	1.3°	90.0°
C24	C23	C22	C21	0.2°	90.0°
C23	C24	C25	H27	20.9°	90.0°
C23	C24	C25	H28	98.2°	90.0°
C24	C23	C22	H30	179.8°	90.0°
N5	C24	C23	C22	1.1°	90.0°
C24	N5	CU1	C20	177.1°	90.0°
C24	N5	C20	C21	0.0°	90.0°
N5	C24	C25	H27	158.4°	90.0°
N5	C24	C25	H28	82.6°	90.0°
N5	C24	C23	H29	178.9°	90.0°
C24	N5	C20	H32	179.9°	90.0°
O1	C1	N6	C28	8.4°	90.0°
O1	C1	N6	C2	179.6°	90.0°
O1	C1	C2	C3	43.3°	90.0°
O1	C1	C2	H14	77.1°	90.0°
O1	C1	C2	H15	163.8°	90.0°
O1	C1	N6	H16	171.6°	90.0°
C23	C22	C21	H30	180.0°	90.0°
C23	C22	C21	C20	1.7°	90.0°
C23	C22	C21	H31	178.3°	90.0°
CU1	N5	C20	C21	177.2°	90.0°
CU1	N5	C20	H32	2.8°	90.0°
N5	C20	C21	C22	1.5°	90.0°
N5	C20	C21	H32	180.0°	90.0°
N5	C20	C21	H31	178.5°	90.0°
C28	N6	C1	H16	180.0°	90.0°
C28	N6	C1	C2	172.0°	90.0°
N6	C28	H17	H18	122.4°	90.0°
N6	C28	C27	H19	57.5°	90.0°
N6	C28	C27	H20	64.6°	90.0°
N6	C1	C2	C3	137.1°	90.0°
N6	C1	C2	H14	102.5°	90.0°
N6	C1	C2	H15	16.6°	90.0°
C1	N6	C28	H17	142.5°	90.0°
C1	N6	C28	H18	20.9°	90.0°
C1	C2	C3	H14	120.4°	90.0°
C1	C2	C3	H15	120.4°	90.0°
C1	C2	C3	C4	63.5°	90.0°
C1	C2	C3	H12	56.7°	90.0°
C1	C2	C3	H13	176.3°	90.0°
C1	C2	H14	H15	118.7°	90.0°
C2	C1	N6	H16	8.0°	90.0°
C22	C21	C20	H31	180.0°	90.0°
C21	C22	C23	H29	179.7°	90.0°
C22	C21	C20	H32	178.5°	90.0°
C2	C3	C4	H12	120.2°	90.0°
C2	C3	C4	H13	120.2°	90.0°
C2	C3	C4	C5	178.7°	90.0°
C2	C3	C4	H10	61.2°	90.0°
C2	C3	C4	H11	58.6°	90.0°
C2	C3	H12	H13	119.4°	90.0°
C3	C2	H14	H15	118.7°	90.0°
C20	C21	C22	H30	178.3°	90.0°
C3	C4	C5	H10	120.1°	90.0°
C3	C4	C5	H11	120.1°	90.0°
C3	C4	C5	C6	176.7°	90.0°
C3	C4	C5	H8	62.9°	90.0°
C3	C4	C5	H9	56.4°	90.0°
C3	C4	H10	H11	119.7°	90.0°
C4	C3	H12	H13	119.3°	90.0°
C4	C3	C2	H14	176.0°	90.0°
C4	C3	C2	H15	56.9°	90.0°
C4	C5	C6	H8	120.4°	90.0°
C4	C5	C6	H9	120.4°	90.0°
C4	C5	C6	C10	163.5°	90.0°
C4	C5	C6	S1	75.4°	90.0°
C4	C5	C6	H7	42.1°	90.0°
C4	C5	H8	H9	118.9°	90.0°
C5	C4	H10	H11	119.8°	90.0°
C5	C4	C3	H12	58.5°	90.0°
C5	C4	C3	H13	61.1°	90.0°
C5	C6	C10	S1	127.1°	90.0°
C5	C6	C10	H7	121.3°	90.0°
C5	C6	S1	H7	119.2°	90.0°
C5	C6	C10	N2	46.5°	90.0°
C5	C6	C10	C8	159.6°	90.0°
C5	C6	S1	C7	171.0°	90.0°
C5	C6	C10	H3	79.1°	90.0°
C6	C5	H8	H9	118.9°	90.0°
C6	C5	C4	H10	56.6°	90.0°
C6	C5	C4	H11	63.2°	90.0°
C10	C6	S1	H7	113.8°	90.0°
C6	C10	N2	C8	117.6°	90.0°
C6	C10	N2	H3	125.3°	90.0°
C6	C10	N2	C9	117.1°	90.0°
C6	C10	C8	H3	122.0°	90.0°
C10	C6	S1	C7	44.0°	90.0°
C6	C10	C8	C7	2.2°	90.0°
C6	C10	C8	N1	120.4°	90.0°
C6	C10	N2	H2	62.9°	90.0°
C6	C10	C8	H4	119.4°	90.0°
C10	C6	C5	H8	43.1°	90.0°
C10	C6	C5	H9	76.2°	90.0°
S1	C6	C10	N2	80.6°	90.0°
S1	C6	C10	C8	32.5°	90.0°
C6	S1	C7	C8	42.8°	90.0°
S1	C6	C10	H3	153.8°	90.0°
C6	S1	C7	H5	162.0°	90.0°
C6	S1	C7	H6	76.4°	90.0°
S1	C6	C5	H8	164.2°	90.0°
S1	C6	C5	H9	44.9°	90.0°
C10	N2	C9	H2	180.0°	90.0°
N2	C10	C8	H3	118.2°	90.0°
C10	N2	C9	O3	178.7°	90.0°
C10	N2	C9	N1	1.5°	90.0°
N2	C10	C8	C7	117.6°	90.0°
N2	C10	C8	N1	0.6°	90.0°
N2	C10	C8	H4	120.8°	90.0°
N2	C10	C6	H7	167.8°	90.0°
C9	N2	C10	C8	0.4°	90.0°
N2	C9	O3	N1	176.9°	90.0°
N2	C9	N1	C8	2.0°	90.0°
N2	C9	N1	H1	178.0°	90.0°
C9	N2	C10	H3	117.6°	90.0°
C10	C8	C7	S1	29.0°	90.0°
C10	C8	N1	C9	1.6°	90.0°
C10	C8	C7	N1	111.5°	90.0°
C10	C8	C7	H4	121.3°	90.0°
C10	C8	N1	H4	118.5°	90.0°
C10	C8	N1	H1	178.4°	90.0°
C8	C10	N2	H2	179.5°	90.0°
C10	C8	C7	H5	148.2°	90.0°
C10	C8	C7	H6	90.2°	90.0°
C8	C10	C6	H7	79.1°	90.0°
S1	C7	C8	H5	119.2°	90.0°
S1	C7	C8	H6	119.2°	90.0°
S1	C7	C8	N1	82.5°	90.0°
S1	C7	C8	H4	150.3°	90.0°
S1	C7	H5	H6	122.3°	90.0°
C7	S1	C6	H7	69.9°	90.0°
O3	C9	N1	C8	179.2°	90.0°
O3	C9	N1	H1	0.8°	90.0°
O3	C9	N2	H2	1.3°	90.0°
C9	N1	C8	C7	113.6°	90.0°
C9	N1	C8	H1	180.0°	90.0°
N1	C9	N2	H2	178.5°	90.0°
C9	N1	C8	H4	120.1°	90.0°
C7	C8	N1	H4	126.4°	90.0°
C7	C8	N1	H1	66.4°	90.0°
C7	C8	C10	H3	124.2°	90.0°
C8	C7	H5	H6	122.3°	90.0°
N1	C8	C10	H3	117.6°	90.0°
N1	C8	C7	H5	36.7°	90.0°
N1	C8	C7	H6	158.3°	90.0°
H1	N1	C8	H4	59.9°	90.0°
H2	N2	C10	H3	62.4°	90.0°
H3	C10	C8	H4	2.5°	90.0°
H3	C10	C6	H7	42.2°	90.0°
H4	C8	C7	H5	90.5°	90.0°
H4	C8	C7	H6	31.1°	90.0°
H7	C6	C5	H8	78.2°	90.0°
H7	C6	C5	H9	162.5°	90.0°
H8	C5	C4	H10	177.0°	90.0°
H8	C5	C4	H11	57.1°	90.0°
H9	C5	C4	H10	63.7°	90.0°
H9	C5	C4	H11	176.4°	90.0°
H10	C4	C3	H12	178.6°	90.0°
H10	C4	C3	H13	59.0°	90.0°
H11	C4	C3	H12	61.6°	90.0°
H11	C4	C3	H13	178.8°	90.0°
H12	C3	C2	H14	63.7°	90.0°
H12	C3	C2	H15	177.1°	90.0°
H13	C3	C2	H14	55.8°	90.0°
H13	C3	C2	H15	63.3°	90.0°
H16	N6	C28	H17	37.5°	90.0°
H16	N6	C28	H18	159.1°	90.0°
H17	C28	C27	H19	176.7°	90.0°
H17	C28	C27	H20	54.5°	90.0°
H18	C28	C27	H19	61.7°	90.0°
H18	C28	C27	H20	176.2°	90.0°
H19	C27	C12	H21	159.5°	90.0°
H19	C27	C12	H22	42.2°	90.0°
H20	C27	C12	H21	78.4°	90.0°
H20	C27	C12	H22	164.3°	90.0°
H21	C12	C11	H23	140.0°	90.0°
H21	C12	C11	H24	101.4°	90.0°
H22	C12	C11	H23	22.7°	90.0°
H22	C12	C11	H24	141.3°	90.0°
H25	C26	C25	H27	63.2°	90.0°
H25	C26	C25	H28	177.8°	90.0°
H26	C26	C25	H27	54.5°	90.0°
H26	C26	C25	H28	64.5°	90.0°
H29	C23	C22	H30	0.2°	90.0°
H30	C22	C21	H31	1.7°	90.0°
H31	C21	C20	H32	1.5°	90.0°
H33	C19	C18	H35	162.6°	90.0°
H33	C19	C18	H36	76.8°	90.0°
H34	C19	C18	H35	78.1°	90.0°
H34	C19	C18	H36	42.4°	90.0°
H37	C16	C15	H38	4.8°	90.0°
H38	C15	C14	H39	5.5°	90.0°
H39	C14	C13	H40	4.4°	90.0°

Release date:	2016-07-20
Definition date:	2016-05-26
Last modified:	2016-07-15
Release status:	REL
Processing site:	EBI
Derived from:	5K68