8TH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O4	S2	doub	1.44Å	1.41Å
S2	O3	doub	1.44Å	1.43Å
S2	C13	sing	1.77Å	1.79Å
S2	N3	sing	1.65Å	1.53Å
C21	N3	sing	1.46Å	1.49Å
C21	C22	sing	1.50Å	1.40Å
C13	C18	doub	1.38Å	1.41Å	Aromatic
C13	C14	sing	1.38Å	1.42Å	Aromatic
C18	C17	sing	1.38Å	1.40Å	Aromatic
C17	C16	doub	1.37Å	1.42Å	Aromatic
C16	C15	sing	1.37Å	1.41Å	Aromatic
C15	C14	doub	1.38Å	1.41Å	Aromatic
N3	IR	sing	2.19Å	1.96Å
IR	CL	sing	2.41Å	2.33Å
IR	C1	sing	2.17Å	2.19Å
IR	C3	sing	2.17Å	2.12Å
IR	C5	sing	2.18Å	2.10Å
IR	C7	sing	2.18Å	2.14Å
IR	C9	sing	2.18Å	2.18Å
IR	N21	sing	2.15Å	2.04Å
C1	C11	sing	1.51Å	1.49Å
C1	C3	sing	1.41Å	1.44Å	Aromatic
C1	C9	sing	1.42Å	1.42Å	Aromatic
C3	C4	sing	1.50Å	1.49Å
C3	C5	doub	1.42Å	1.43Å	Aromatic
C5	C6	sing	1.51Å	1.50Å
C5	C7	sing	1.42Å	1.46Å	Aromatic
C7	C8	sing	1.51Å	1.49Å
C7	C9	doub	1.42Å	1.45Å	Aromatic
C8	C40	sing	1.55Å	1.45Å
C9	C10	sing	1.51Å	1.49Å
N21	C22	doub	1.33Å	1.36Å	Aromatic
N21	C24	sing	1.33Å	1.39Å	Aromatic
C22	C23	sing	1.39Å	1.39Å	Aromatic
C24	C25	doub	1.38Å	1.39Å	Aromatic
C25	C26	sing	1.38Å	1.40Å	Aromatic
C26	C23	doub	1.41Å	1.41Å	Aromatic
C26	C27	sing	1.53Å	1.46Å
C27	C30	doub	1.41Å	1.41Å	Aromatic
C27	C28	sing	1.41Å	1.41Å	Aromatic
C30	C31	sing	1.39Å	1.41Å	Aromatic
C31	C32	doub	1.39Å	1.39Å	Aromatic
C32	S1	sing	1.77Å	1.74Å
C32	C29	sing	1.38Å	1.41Å	Aromatic
S1	N2	sing	1.60Å	1.60Å
S1	O2	doub	1.43Å	1.41Å
S1	O1	doub	1.43Å	1.36Å
C29	C28	doub	1.38Å	1.43Å	Aromatic
C40	C41	sing	1.52Å	1.47Å
C21	H1	sing	0.99Å	1.10Å
C21	H2	sing	0.98Å	1.10Å
C18	H3	sing	0.94Å	1.08Å
C17	H4	sing	0.94Å	1.08Å
C16	H5	sing	0.94Å	1.08Å
C15	H6	sing	0.94Å	1.08Å
C14	H7	sing	0.93Å	1.08Å
C11	H8	sing	0.97Å	1.10Å
C11	H9	sing	0.97Å	1.10Å
C11	H10	sing	0.97Å	1.10Å
C4	H11	sing	0.97Å	1.10Å
C4	H12	sing	0.97Å	1.10Å
C4	H13	sing	0.97Å	1.10Å
C6	H14	sing	0.97Å	1.10Å
C6	H15	sing	0.97Å	1.10Å
C6	H16	sing	0.97Å	1.10Å
C8	H17	sing	0.97Å	1.10Å
C8	H18	sing	0.98Å	1.10Å
C10	H19	sing	0.97Å	1.10Å
C10	H20	sing	0.97Å	1.10Å
C10	H21	sing	0.97Å	1.10Å
C24	H22	sing	0.94Å	1.08Å
C25	H23	sing	0.94Å	1.08Å
C23	H24	sing	0.93Å	1.08Å
C30	H25	sing	0.94Å	1.08Å
C31	H26	sing	0.94Å	1.08Å
N2	H27	sing	0.86Å	1.00Å
N2	H28	sing	0.86Å	1.00Å
C29	H29	sing	0.94Å	1.08Å
C28	H30	sing	0.94Å	1.08Å
C40	H31	sing	0.97Å	1.10Å
C40	H32	sing	0.98Å	1.10Å
C41	H33	sing	0.98Å	1.10Å
C41	H34	sing	0.98Å	1.10Å
C41	H35	sing	0.98Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	S2	O3	109.7°	113.1°
O4	S2	C13	109.6°	106.9°
O4	S2	N3	109.9°	110.7°
O3	S2	C13	109.1°	107.2°
O3	S2	N3	109.6°	109.6°
C13	S2	N3	108.8°	109.2°
S2	C13	C18	121.7°	118.8°
S2	C13	C14	119.4°	120.9°
S2	N3	C21	116.1°	120.1°
S2	N3	IR	120.9°	124.8°
N3	C21	C22	105.4°	111.9°
C21	N3	IR	118.2°	109.8°
N3	C21	H1	110.5°	110.1°
N3	C21	H2	110.5°	109.0°
C21	C22	N21	114.8°	114.9°
C21	C22	C23	123.8°	123.0°
C22	C21	H1	110.5°	109.2°
C22	C21	H2	110.5°	108.8°
C18	C13	C14	118.8°	120.3°
C13	C18	C17	119.7°	119.5°
C13	C18	H3	120.2°	120.3°
C13	C14	C15	122.3°	119.3°
C13	C14	H7	118.9°	120.7°
C18	C17	C16	120.8°	120.4°
C17	C18	H3	120.2°	120.2°
C18	C17	H4	119.6°	119.7°
C17	C16	C15	120.6°	120.0°
C16	C17	H4	119.6°	119.9°
C17	C16	H5	119.7°	120.0°
C16	C15	C14	117.8°	120.5°
C15	C16	H5	119.7°	120.0°
C16	C15	H6	121.1°	119.8°
C14	C15	H6	121.1°	119.6°
C15	C14	H7	118.9°	120.0°
N3	IR	CL	90.6°	76.0°
N3	IR	C1	91.7°	108.0°
N3	IR	C3	92.1°	104.6°
N3	IR	C5	127.5°	131.8°
N3	IR	C7	155.6°	168.3°
N3	IR	C9	121.8°	139.5°
N3	IR	N21	74.6°	78.9°
CL	IR	C1	169.9°	157.0°
CL	IR	C3	131.1°	119.1°
CL	IR	C5	106.5°	96.3°
CL	IR	C7	112.5°	107.9°
CL	IR	C9	144.7°	144.3°
CL	IR	N21	87.2°	85.6°
C1	IR	C3	38.9°	37.9°
C1	IR	C5	64.5°	63.6°
C1	IR	C7	64.1°	63.9°
C1	IR	C9	38.0°	38.0°
C1	IR	N21	102.9°	117.4°
IR	C1	C11	123.5°	124.0°
IR	C1	C3	67.7°	71.1°
IR	C1	C9	70.4°	71.3°
C3	IR	C5	39.8°	38.1°
C3	IR	C7	67.1°	63.8°
C3	IR	C9	66.7°	63.4°
C3	IR	N21	140.1°	155.2°
IR	C3	C1	73.4°	70.9°
IR	C3	C4	125.0°	124.1°
IR	C3	C5	69.5°	71.2°
C5	IR	C7	40.2°	37.9°
C5	IR	C9	66.6°	63.3°
C5	IR	N21	152.6°	148.9°
IR	C5	C3	70.7°	70.7°
IR	C5	C6	121.7°	124.1°
IR	C5	C7	71.5°	71.1°
C7	IR	C9	39.4°	38.1°
C7	IR	N21	112.8°	112.1°
IR	C7	C5	68.4°	71.0°
IR	C7	C8	126.5°	126.6°
IR	C7	C9	71.7°	70.8°
C9	IR	N21	88.3°	97.8°
IR	C9	C1	71.5°	70.7°
IR	C9	C7	69.0°	71.1°
IR	C9	C10	129.4°	125.1°
IR	N21	C22	118.4°	111.8°
IR	N21	C24	121.5°	121.3°
C11	C1	C3	123.1°	127.4°
C11	C1	C9	125.3°	124.7°
C1	C11	H8	109.5°	110.0°
C1	C11	H9	109.5°	110.5°
C1	C11	H10	109.5°	109.5°
C3	C1	C9	111.2°	107.8°
C1	C3	C4	133.5°	123.7°
C1	C3	C5	105.9°	108.1°
C1	C9	C7	106.1°	108.5°
C1	C9	C10	132.7°	122.7°
C4	C3	C5	120.4°	128.2°
C3	C4	H11	109.5°	110.6°
C3	C4	H12	109.5°	109.5°
C3	C4	H13	109.5°	109.6°
C3	C5	C6	126.9°	124.0°
C3	C5	C7	108.9°	108.2°
C6	C5	C7	124.2°	127.8°
C5	C6	H14	109.5°	110.5°
C5	C6	H15	109.5°	109.6°
C5	C6	H16	109.5°	109.6°
C5	C7	C8	126.6°	125.0°
C5	C7	C9	107.6°	107.3°
C8	C7	C9	125.8°	127.5°
C7	C8	C40	110.1°	119.0°
C7	C8	H17	109.3°	108.6°
C7	C8	H18	109.3°	108.0°
C7	C9	C10	120.8°	128.8°
C8	C40	C41	108.5°	114.4°
C40	C8	H17	109.3°	107.6°
C40	C8	H18	109.3°	108.7°
C8	C40	H31	109.7°	109.0°
C8	C40	H32	109.7°	108.7°
C9	C10	H19	109.5°	110.3°
C9	C10	H20	109.5°	109.8°
C9	C10	H21	109.5°	109.6°
C22	N21	C24	119.9°	116.5°
N21	C22	C23	121.3°	122.1°
N21	C24	C25	118.8°	124.6°
N21	C24	H22	120.6°	117.8°
C22	C23	C26	120.9°	121.5°
C22	C23	H24	119.5°	118.6°
C24	C25	C26	122.8°	120.4°
C25	C24	H22	120.6°	117.4°
C24	C25	H23	118.6°	118.6°
C25	C26	C23	116.1°	114.6°
C25	C26	C27	120.9°	121.9°
C26	C25	H23	118.6°	121.0°
C23	C26	C27	122.9°	123.6°
C26	C23	H24	119.6°	119.9°
C26	C27	C30	122.5°	122.7°
C26	C27	C28	120.8°	121.7°
C30	C27	C28	116.5°	115.6°
C27	C30	C31	123.0°	122.2°
C27	C30	H25	118.5°	119.7°
C27	C28	C29	121.8°	122.5°
C27	C28	H30	119.1°	119.8°
C30	C31	C32	118.9°	120.1°
C31	C30	H25	118.5°	118.1°
C30	C31	H26	120.6°	119.8°
C31	C32	S1	123.3°	120.8°
C31	C32	C29	120.6°	119.6°
C32	C31	H26	120.5°	120.1°
S1	C32	C29	116.0°	119.6°
C32	S1	N2	111.1°	108.5°
C32	S1	O2	105.7°	107.9°
C32	S1	O1	107.5°	107.2°
C32	C29	C28	119.0°	119.9°
C32	C29	H29	120.5°	120.1°
N2	S1	O2	112.2°	106.8°
N2	S1	O1	108.0°	107.0°
S1	N2	H27	109.5°	113.3°
S1	N2	H28	109.5°	113.5°
O2	S1	O1	112.2°	119.0°
C28	C29	H29	120.5°	119.9°
C29	C28	H30	119.1°	117.6°
C41	C40	H31	109.7°	108.6°
C41	C40	H32	109.7°	108.6°
C40	C41	H33	109.5°	109.4°
C40	C41	H34	109.5°	109.6°
C40	C41	H35	109.5°	109.7°
H1	C21	H2	109.5°	107.8°
H8	C11	H9	109.4°	108.5°
H8	C11	H10	109.5°	109.2°
H9	C11	H10	109.5°	109.2°
H11	C4	H12	109.5°	109.2°
H11	C4	H13	109.5°	108.7°
H12	C4	H13	109.5°	109.2°
H14	C6	H15	109.5°	108.7°
H14	C6	H16	109.4°	109.3°
H15	C6	H16	109.5°	109.1°
H17	C8	H18	109.5°	104.0°
H19	C10	H20	109.5°	108.6°
H19	C10	H21	109.5°	109.2°
H20	C10	H21	109.5°	109.3°
H27	N2	H28	109.4°	116.2°
H31	C40	H32	109.5°	107.2°
H33	C41	H34	109.5°	109.3°
H33	C41	H35	109.5°	109.3°
H34	C41	H35	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	S2	O3	C13	120.1°	117.5°
O4	S2	O3	N3	120.8°	124.1°
O4	S2	C13	N3	120.2°	119.8°
O4	S2	N3	C21	56.7°	25.8°
O4	S2	C13	C18	13.8°	52.8°
O4	S2	C13	C14	167.0°	127.0°
O4	S2	N3	IR	98.4°	125.9°
O3	S2	C13	N3	119.6°	118.7°
O3	S2	N3	C21	177.3°	151.2°
O3	S2	C13	C18	106.4°	68.7°
O3	S2	C13	C14	72.9°	111.5°
O3	S2	N3	IR	22.3°	0.5°
C13	S2	N3	C21	63.4°	91.6°
S2	C13	C18	C14	179.2°	179.9°
S2	C13	C18	C17	179.3°	180.0°
S2	C13	C14	C15	179.5°	179.9°
C13	S2	N3	IR	141.5°	116.7°
S2	C13	C18	H3	0.7°	0.0°
S2	C13	C14	H7	0.5°	0.4°
S2	N3	C21	IR	155.8°	155.6°
S2	N3	C21	C22	122.8°	134.1°
N3	S2	C13	C18	134.1°	172.6°
N3	S2	C13	C14	46.7°	7.3°
S2	N3	IR	CL	42.1°	63.2°
S2	N3	IR	C1	128.0°	93.3°
S2	N3	IR	C3	89.1°	53.8°
S2	N3	IR	C5	69.3°	22.8°
S2	N3	IR	C7	119.4°	48.2°
S2	N3	IR	C9	152.8°	119.7°
S2	N3	IR	N21	129.1°	151.4°
S2	N3	C21	H1	117.8°	12.5°
S2	N3	C21	H2	3.5°	105.5°
N3	C21	C22	H1	119.4°	122.1°
N3	C21	C22	H2	119.4°	120.5°
C21	N3	IR	CL	112.4°	91.0°
C21	N3	IR	C1	77.5°	112.6°
C21	N3	IR	C3	116.4°	152.0°
C21	N3	IR	C5	136.2°	177.0°
C21	N3	IR	C7	86.0°	157.6°
C21	N3	IR	C9	52.7°	86.1°
C21	N3	IR	N21	25.4°	2.8°
N3	C21	C22	N21	20.2°	40.2°
N3	C21	C22	C23	161.7°	137.1°
N3	C21	H1	H2	121.9°	118.8°
C22	C21	N3	IR	32.9°	21.5°
C21	C22	N21	IR	1.8°	37.2°
C21	C22	N21	C23	178.2°	177.3°
C21	C22	N21	C24	177.7°	177.1°
C21	C22	C23	C26	179.0°	180.0°
C22	C21	H1	H2	121.9°	118.0°
C21	C22	C23	H24	1.0°	0.4°
C13	C18	C17	H3	180.0°	180.0°
C13	C18	C17	C16	0.1°	0.0°
C18	C13	C14	C15	0.2°	0.3°
C13	C18	C17	H4	179.9°	180.0°
C18	C13	C14	H7	179.7°	179.8°
C14	C13	C18	C17	0.1°	0.2°
C13	C14	C15	C16	0.1°	0.3°
C13	C14	C15	H7	180.0°	179.5°
C14	C13	C18	H3	179.9°	179.9°
C13	C14	C15	H6	179.9°	179.9°
C18	C17	C16	H4	180.0°	179.9°
C18	C17	C16	C15	0.2°	0.1°
C18	C17	C16	H5	179.8°	180.0°
C17	C16	C15	H5	180.0°	180.0°
C17	C16	C15	C14	0.1°	0.2°
C16	C17	C18	H3	179.9°	180.0°
C17	C16	C15	H6	179.9°	180.0°
C16	C15	C14	H6	180.0°	179.8°
C15	C16	C17	H4	179.8°	180.0°
C16	C15	C14	H7	179.8°	179.8°
C14	C15	C16	H5	179.9°	179.8°
N3	IR	CL	C1	103.1°	103.4°
N3	IR	CL	C3	93.3°	99.1°
N3	IR	CL	C5	129.6°	131.6°
N3	IR	CL	C7	171.9°	168.5°
N3	IR	CL	C9	157.8°	176.8°
N3	IR	CL	N21	74.5°	79.6°
N3	IR	C1	C3	91.2°	90.7°
N3	IR	C1	C5	131.3°	128.4°
N3	IR	C1	C7	176.1°	170.8°
N3	IR	C1	C9	144.7°	152.0°
N3	IR	C1	N21	74.6°	86.5°
N3	IR	C3	C5	155.1°	141.6°
N3	IR	C3	C7	166.9°	178.7°
N3	IR	C3	C9	123.9°	138.5°
N3	IR	C3	N21	68.3°	95.0°
N3	IR	C5	C7	150.5°	171.8°
N3	IR	C5	C9	113.1°	133.9°
N3	IR	C5	N21	138.7°	169.0°
N3	IR	C7	C9	47.5°	85.6°
N3	IR	C7	N21	103.3°	159.2°
N3	IR	C9	N21	70.7°	81.9°
N3	IR	C1	C11	24.7°	32.2°
N3	IR	C3	C4	41.7°	17.6°
N3	IR	C5	C6	90.1°	64.8°
N3	IR	C7	C8	168.9°	151.4°
N3	IR	C9	C10	87.8°	73.6°
N3	IR	N21	C22	13.1°	18.7°
N3	IR	N21	C24	162.8°	162.5°
IR	N3	C21	H1	86.4°	143.0°
IR	N3	C21	H2	152.3°	98.9°
CL	IR	C1	C3	11.9°	6.0°
CL	IR	C1	C5	28.3°	31.6°
CL	IR	C1	C7	73.0°	74.0°
CL	IR	C1	C9	112.3°	111.2°
CL	IR	C1	N21	177.6°	176.7°
CL	IR	C3	C5	62.6°	59.7°
CL	IR	C3	C7	100.5°	96.8°
CL	IR	C3	C9	143.5°	139.6°
CL	IR	C3	N21	160.8°	176.9°
CL	IR	C5	C7	105.6°	111.2°
CL	IR	C5	C9	143.1°	149.2°
CL	IR	C5	N21	117.4°	92.0°
CL	IR	C7	C9	152.6°	166.2°
CL	IR	C7	N21	96.8°	92.6°
CL	IR	C9	N21	82.9°	93.3°
CL	IR	C1	C11	127.8°	129.0°
CL	IR	C3	C4	50.9°	64.3°
CL	IR	C5	C6	13.7°	12.2°
CL	IR	C7	C8	31.2°	43.2°
CL	IR	C9	C10	65.8°	101.6°
CL	IR	N21	C22	104.4°	57.9°
CL	IR	N21	C24	71.4°	85.9°
C1	IR	C3	C5	114.7°	117.7°
C1	IR	C3	C7	76.7°	80.5°
C1	IR	C3	C9	33.7°	37.8°
C1	IR	C3	N21	21.9°	5.8°
C1	IR	C5	C7	79.4°	80.7°
C1	IR	C5	C9	41.9°	42.7°
C1	IR	C5	N21	67.6°	99.9°
C1	IR	C7	C9	37.9°	37.1°
C1	IR	C7	N21	93.7°	110.7°
C1	IR	C9	N21	113.5°	125.4°
IR	C1	C11	C3	83.6°	91.4°
IR	C1	C11	C9	88.7°	89.8°
C1	IR	C3	C4	131.9°	118.4°
C1	IR	C5	C6	161.3°	156.0°
C1	IR	C7	C8	159.3°	160.1°
C1	IR	C9	C10	130.6°	117.0°
C1	IR	N21	C22	75.2°	123.4°
C1	IR	N21	C24	109.0°	92.8°
IR	C1	C11	H8	180.0°	45.0°
IR	C1	C11	H9	60.0°	74.8°
IR	C1	C11	H10	60.0°	165.0°
C3	IR	C5	C7	118.6°	118.1°
C3	IR	C5	C9	81.1°	80.1°
C3	IR	C5	N21	106.8°	137.3°
C3	IR	C7	C9	80.7°	79.6°
C3	IR	C7	N21	136.5°	153.1°
C3	IR	C9	N21	148.0°	163.1°
IR	C3	C4	C5	85.1°	92.2°
C3	IR	C5	C6	122.1°	118.5°
C3	IR	C7	C8	157.9°	157.5°
C3	IR	C9	C10	165.1°	154.7°
C3	IR	N21	C22	61.3°	119.4°
C3	IR	N21	C24	122.9°	96.8°
IR	C3	C4	H11	180.0°	83.0°
IR	C3	C4	H12	60.0°	156.6°
IR	C3	C4	H13	60.0°	36.9°
C5	IR	C7	C9	118.3°	117.0°
C5	IR	C7	N21	174.1°	169.4°
C5	IR	C9	N21	168.5°	154.0°
C5	IR	C1	C11	156.0°	160.6°
IR	C5	C6	C7	88.2°	91.7°
C5	IR	C7	C8	120.3°	120.1°
C5	IR	C9	C10	151.4°	162.4°
C5	IR	N21	C22	134.1°	152.9°
C5	IR	N21	C24	50.1°	9.1°
IR	C5	C6	H14	180.0°	103.4°
IR	C5	C6	H15	60.0°	136.9°
IR	C5	C6	H16	60.0°	17.1°
C7	IR	C9	N21	130.3°	116.3°
C7	IR	C1	C11	159.2°	157.0°
C7	IR	C3	C4	151.4°	161.1°
IR	C7	C8	C9	92.9°	93.1°
IR	C7	C8	C40	3.4°	10.1°
C7	IR	C9	C10	113.2°	124.6°
C7	IR	N21	C22	142.3°	165.5°
C7	IR	N21	C24	41.9°	21.7°
IR	C7	C8	H17	123.5°	113.3°
IR	C7	C8	H18	116.7°	134.5°
C9	IR	C3	C4	165.6°	156.1°
C9	IR	C5	C6	156.8°	161.4°
C9	IR	N21	C22	110.6°	157.8°
C9	IR	N21	C24	73.6°	58.4°
IR	C9	C10	H19	180.0°	86.6°
IR	C9	C10	H20	60.0°	33.0°
IR	C9	C10	H21	60.0°	153.2°
N21	IR	C1	C11	49.9°	54.3°
N21	IR	C3	C4	110.0°	112.6°
N21	IR	C5	C6	131.2°	104.2°
N21	IR	C7	C8	65.6°	49.4°
N21	IR	C9	C10	17.1°	8.3°
IR	N21	C22	C24	175.9°	145.7°
IR	N21	C22	C23	180.0°	140.1°
IR	N21	C24	C25	178.8°	136.0°
IR	N21	C24	H22	1.2°	38.8°
C11	C1	C3	C9	173.2°	179.0°
C11	C1	C3	C4	6.4°	0.0°
C11	C1	C3	C5	178.7°	179.3°
C11	C1	C9	C7	178.4°	179.7°
C11	C1	C9	C10	9.2°	1.1°
C1	C11	H8	H9	120.0°	121.0°
C1	C11	H8	H10	120.0°	120.2°
C1	C11	H9	H10	120.0°	120.5°
C1	C3	C4	C5	174.3°	179.1°
C1	C3	C5	C6	179.4°	179.6°
C1	C3	C5	C7	3.3°	0.2°
C3	C1	C9	C7	5.4°	0.7°
C3	C1	C9	C10	177.8°	178.0°
C3	C1	C11	H8	96.4°	136.4°
C3	C1	C11	H9	23.6°	16.6°
C3	C1	C11	H10	143.6°	103.6°
C1	C3	C4	H11	79.5°	171.7°
C1	C3	C4	H12	160.6°	67.9°
C1	C3	C4	H13	40.6°	51.9°
C9	C1	C3	C4	179.6°	179.0°
C9	C1	C3	C5	5.5°	0.3°
C1	C9	C7	C5	3.2°	0.8°
C1	C9	C7	C8	175.4°	176.9°
C1	C9	C7	C10	173.5°	178.6°
C9	C1	C11	H8	91.4°	44.8°
C9	C1	C11	H9	148.6°	164.5°
C9	C1	C11	H10	28.6°	75.2°
C1	C9	C10	H19	78.5°	175.0°
C1	C9	C10	H20	41.5°	55.4°
C1	C9	C10	H21	161.5°	64.8°
C4	C3	C5	C6	3.6°	0.4°
C4	C3	C5	C7	179.0°	179.4°
C3	C4	H11	H12	120.0°	120.6°
C3	C4	H11	H13	120.0°	120.4°
C3	C4	H12	H13	120.0°	120.1°
C3	C5	C6	C7	177.0°	179.8°
C3	C5	C7	C8	178.6°	176.8°
C3	C5	C7	C9	0.1°	0.6°
C5	C3	C4	H11	94.9°	9.2°
C5	C3	C4	H12	25.1°	111.2°
C5	C3	C4	H13	145.1°	129.0°
C3	C5	C6	H14	91.2°	168.1°
C3	C5	C6	H15	148.7°	48.4°
C3	C5	C6	H16	28.8°	71.4°
C6	C5	C7	C8	3.9°	3.0°
C6	C5	C7	C9	177.5°	179.1°
C5	C6	H14	H15	120.0°	120.3°
C5	C6	H14	H16	120.0°	120.7°
C5	C6	H15	H16	120.0°	120.1°
C5	C7	C8	C9	178.3°	175.4°
C5	C7	C8	C40	85.4°	81.5°
C5	C7	C9	C10	176.6°	177.7°
C7	C5	C6	H14	91.8°	11.7°
C7	C5	C6	H15	28.2°	131.4°
C7	C5	C6	H16	148.2°	108.8°
C5	C7	C8	H17	34.7°	155.1°
C5	C7	C8	H18	154.5°	43.0°
C7	C8	C40	H17	120.1°	123.9°
C7	C8	C40	H18	120.1°	124.1°
C8	C7	C9	C10	1.9°	1.7°
C7	C8	C40	C41	169.7°	126.8°
C7	C8	H17	H18	119.7°	114.8°
C7	C8	C40	H31	49.9°	4.9°
C7	C8	C40	H32	70.4°	111.7°
C9	C7	C8	C40	96.4°	103.1°
C9	C7	C8	H17	143.6°	20.3°
C9	C7	C8	H18	23.7°	132.4°
C7	C9	C10	H19	93.0°	6.6°
C7	C9	C10	H20	147.1°	126.3°
C7	C9	C10	H21	27.1°	113.6°
C8	C40	C41	H31	119.8°	122.0°
C8	C40	C41	H32	119.9°	121.6°
C40	C8	H17	H18	119.7°	115.2°
C8	C40	H31	H32	120.5°	117.6°
C8	C40	C41	H33	180.0°	180.0°
C8	C40	C41	H34	60.0°	60.2°
C8	C40	C41	H35	60.0°	60.1°
C9	C10	H19	H20	120.0°	120.4°
C9	C10	H19	H21	120.0°	120.5°
C9	C10	H20	H21	120.0°	120.3°
C22	N21	C24	C25	5.4°	6.2°
N21	C22	C23	C26	1.0°	2.9°
N21	C22	C21	H1	99.1°	162.3°
N21	C22	C21	H2	139.6°	80.4°
C22	N21	C24	H22	174.6°	179.0°
N21	C22	C23	H24	179.0°	177.5°
C24	N21	C22	C23	4.1°	5.6°
N21	C24	C25	H22	180.0°	174.9°
N21	C24	C25	C26	3.7°	3.9°
N21	C24	C25	H23	176.3°	176.4°
C22	C23	C26	C25	0.8°	0.3°
C22	C23	C26	H24	180.0°	179.6°
C22	C23	C26	C27	177.3°	179.9°
C23	C22	C21	H1	79.0°	15.0°
C23	C22	C21	H2	42.3°	102.4°
C24	C25	C26	H23	180.0°	179.7°
C24	C25	C26	C23	0.7°	0.7°
C24	C25	C26	C27	178.7°	179.7°
C25	C26	C23	C27	178.0°	179.6°
C25	C26	C27	C30	178.8°	174.9°
C25	C26	C27	C28	7.6°	4.3°
C26	C25	C24	H22	176.3°	178.7°
C25	C26	C23	H24	179.2°	179.9°
C23	C26	C27	C30	0.8°	4.6°
C23	C26	C27	C28	174.4°	176.2°
C23	C26	C25	H23	179.4°	179.6°
C26	C27	C30	C28	173.8°	179.2°
C26	C27	C30	C31	178.3°	179.3°
C26	C27	C28	C29	178.2°	179.4°
C27	C26	C25	H23	1.3°	0.0°
C27	C26	C23	H24	2.7°	0.5°
C26	C27	C30	H25	1.7°	0.3°
C26	C27	C28	H30	1.8°	0.7°
C27	C30	C31	H25	180.0°	179.6°
C27	C30	C31	C32	3.1°	0.1°
C30	C27	C28	C29	4.2°	0.2°
C27	C30	C31	H26	176.9°	179.9°
C30	C27	C28	H30	175.8°	179.9°
C28	C27	C30	C31	4.4°	0.1°
C27	C28	C29	C32	2.8°	0.3°
C27	C28	C29	H30	180.0°	179.9°
C28	C27	C30	H25	175.6°	179.5°
C27	C28	C29	H29	177.2°	179.8°
C30	C31	C32	H26	180.0°	180.0°
C30	C31	C32	S1	175.8°	179.8°
C30	C31	C32	C29	1.4°	0.2°
C31	C32	S1	C29	177.3°	179.6°
C31	C32	S1	N2	123.1°	143.1°
C31	C32	S1	O2	1.1°	27.7°
C31	C32	S1	O1	119.0°	101.6°
C31	C32	C29	C28	1.3°	0.3°
C32	C31	C30	H25	176.9°	179.5°
C31	C32	C29	H29	178.7°	179.8°
C32	S1	N2	O2	118.2°	116.1°
C32	S1	N2	O1	117.6°	115.4°
C32	S1	O2	O1	116.9°	122.3°
S1	C32	C29	C28	176.1°	179.9°
S1	C32	C31	H26	4.2°	0.2°
C32	S1	N2	H27	180.0°	177.3°
C32	S1	N2	H28	60.0°	41.9°
S1	C32	C29	H29	3.9°	0.3°
C29	C32	S1	N2	54.2°	37.3°
C29	C32	S1	O2	176.2°	152.7°
C29	C32	S1	O1	63.7°	78.0°
C32	C29	C28	H29	180.0°	179.8°
C29	C32	C31	H26	178.6°	179.8°
C32	C29	C28	H30	177.2°	179.8°
N2	S1	O2	O1	121.8°	121.2°
S1	N2	H27	H28	120.0°	134.1°
O2	S1	N2	H27	61.8°	61.1°
O2	S1	N2	H28	58.1°	74.2°
O1	S1	N2	H27	62.4°	67.4°
O1	S1	N2	H28	177.7°	157.3°
C41	C40	C8	H17	70.2°	109.3°
C41	C40	C8	H18	49.6°	2.6°
C41	C40	H31	H32	120.4°	117.2°
C40	C41	H33	H34	120.0°	120.0°
C40	C41	H33	H35	120.0°	120.2°
C40	C41	H34	H35	120.0°	120.4°
H3	C18	C17	H4	0.1°	0.1°
H4	C17	C16	H5	0.2°	0.0°
H5	C16	C15	H6	0.1°	0.0°
H6	C15	C14	H7	0.1°	0.4°
H8	C11	H9	H10	120.0°	118.9°
H11	C4	H12	H13	120.0°	118.7°
H14	C6	H15	H16	120.0°	119.1°
H17	C8	C40	H31	170.0°	128.8°
H17	C8	C40	H32	49.7°	12.2°
H18	C8	C40	H31	70.2°	119.2°
H18	C8	C40	H32	169.5°	124.2°
H19	C10	H20	H21	120.0°	119.0°
H22	C24	C25	H23	3.7°	1.6°
H25	C30	C31	H26	3.1°	0.5°
H29	C29	C28	H30	2.8°	0.0°
H31	C40	C41	H33	60.2°	58.0°
H31	C40	C41	H34	179.8°	177.8°
H31	C40	C41	H35	59.9°	62.0°
H32	C40	C41	H33	60.1°	58.3°
H32	C40	C41	H34	59.9°	61.5°
H32	C40	C41	H35	179.8°	178.3°
H33	C41	H34	H35	120.0°	119.7°

Release date:	2015-06-24
Definition date:	2015-06-11
Last modified:	2026-09-16
Release status:	REL
Processing site:	EBI
Derived from:	5BRU