9TH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	IR	sing	2.41Å	2.42Å
C21	C22	sing	1.50Å	1.49Å
C21	N3	sing	1.47Å	1.47Å
C22	C23	sing	1.39Å	1.39Å	Aromatic
C22	N21	doub	1.32Å	1.39Å	Aromatic
C23	C26	doub	1.41Å	1.41Å	Aromatic
N21	C24	sing	1.33Å	1.39Å	Aromatic
N21	IR	sing	2.12Å	2.17Å
C24	C25	doub	1.38Å	1.38Å	Aromatic
C25	C26	sing	1.39Å	1.40Å	Aromatic
C26	C27	sing	1.52Å	1.46Å
C27	C28	sing	1.41Å	1.40Å	Aromatic
C27	C30	doub	1.41Å	1.39Å	Aromatic
C28	C29	doub	1.38Å	1.42Å	Aromatic
C29	C32	sing	1.38Å	1.39Å	Aromatic
C30	C31	sing	1.38Å	1.43Å	Aromatic
C31	C32	doub	1.39Å	1.42Å	Aromatic
C32	S1	sing	1.77Å	1.66Å
S1	O1	doub	1.43Å	1.44Å
S1	O2	doub	1.43Å	1.45Å
S1	N2	sing	1.60Å	1.58Å
N3	S2	sing	1.65Å	1.55Å
N3	IR	sing	2.21Å	2.23Å
S2	O3	doub	1.44Å	1.45Å
S2	O4	doub	1.44Å	1.44Å
S2	C13	sing	1.77Å	1.63Å
C13	C14	sing	1.38Å	1.41Å	Aromatic
C13	C18	doub	1.38Å	1.40Å	Aromatic
C14	C15	doub	1.38Å	1.41Å	Aromatic
C15	C16	sing	1.37Å	1.40Å	Aromatic
C16	C17	doub	1.37Å	1.40Å	Aromatic
C17	C18	sing	1.38Å	1.40Å	Aromatic
C1	C11	sing	1.51Å	1.44Å
C1	C3	sing	1.44Å	1.43Å
C1	C9	sing	1.43Å	1.46Å
C1	IR	sing	2.15Å	2.12Å
C3	C4	sing	1.51Å	1.51Å
C3	C5	doub	1.45Å	1.44Å
C3	IR	sing	2.18Å	2.22Å
C5	C6	sing	1.52Å	1.50Å
C5	C7	sing	1.44Å	1.46Å
C5	IR	sing	2.22Å	2.20Å
C7	C8	sing	1.51Å	1.49Å
C7	C9	doub	1.45Å	1.47Å
C7	IR	sing	2.21Å	2.14Å
C9	C10	sing	1.51Å	1.50Å
C9	IR	sing	2.16Å	2.13Å
C21	H211	sing	0.98Å	1.10Å
C21	H212	sing	0.99Å	1.10Å
C23	H23	sing	0.93Å	1.08Å
C24	H24	sing	0.95Å	1.08Å
C25	H25	sing	0.94Å	1.08Å
C28	H28	sing	0.94Å	1.08Å
C30	H30	sing	0.94Å	1.08Å
C29	H29	sing	0.94Å	1.08Å
C31	H31	sing	0.94Å	1.08Å
N2	H21N	sing	0.86Å	1.00Å
N2	H22N	sing	0.86Å	1.00Å
C14	H14	sing	0.94Å	1.08Å
C18	H18	sing	0.93Å	1.08Å
C15	H15	sing	0.94Å	1.08Å
C16	H16	sing	0.94Å	1.08Å
C17	H17	sing	0.94Å	1.08Å
C11	H11C	sing	0.97Å	1.10Å
C11	H12C	sing	0.97Å	1.10Å
C11	H13C	sing	0.97Å	1.10Å
C4	H41C	sing	0.97Å	1.10Å
C4	H42C	sing	0.97Å	1.10Å
C4	H43C	sing	0.97Å	1.10Å
C6	H61C	sing	0.97Å	1.10Å
C6	H62C	sing	0.97Å	1.10Å
C6	H63C	sing	0.97Å	1.10Å
C8	H81C	sing	0.97Å	1.10Å
C8	H82C	sing	0.97Å	1.10Å
C8	H83C	sing	0.97Å	1.10Å
C10	H101	sing	0.97Å	1.10Å
C10	H102	sing	0.97Å	1.10Å
C10	H103	sing	0.97Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	IR	N21	98.4°	119.5°
CL	IR	N3	98.3°	109.1°
CL	IR	C1	166.3°	41.6°
CL	IR	C3	128.1°	32.5°
CL	IR	C5	107.0°	25.4°
CL	IR	C7	114.7°	31.8°
CL	IR	C9	148.1°	41.6°
C22	C21	N3	103.2°	111.5°
C21	C22	C23	121.2°	123.8°
C21	C22	N21	122.0°	114.3°
C22	C21	H211	111.0°	109.7°
C22	C21	H212	111.0°	108.6°
C21	N3	S2	111.4°	118.4°
C21	N3	IR	122.9°	110.8°
N3	C21	H211	111.0°	109.2°
N3	C21	H212	111.0°	109.6°
C23	C22	N21	116.8°	121.5°
C22	C23	C26	119.5°	121.0°
C22	C23	H23	120.3°	118.9°
C22	N21	C24	123.7°	118.0°
C22	N21	IR	118.3°	111.7°
C23	C26	C25	122.6°	115.0°
C23	C26	C27	116.7°	123.0°
C26	C23	H23	120.2°	120.1°
C24	N21	IR	118.0°	116.4°
N21	C24	C25	120.0°	123.4°
N21	C24	H24	120.0°	117.8°
N21	IR	N3	71.8°	75.9°
N21	IR	C1	93.8°	138.9°
N21	IR	C3	130.8°	103.1°
N21	IR	C5	148.4°	95.1°
N21	IR	C7	112.4°	121.4°
N21	IR	C9	81.7°	159.1°
C24	C25	C26	117.3°	120.1°
C25	C24	H24	120.0°	118.3°
C24	C25	H25	121.4°	118.9°
C25	C26	C27	120.6°	121.5°
C26	C25	H25	121.3°	120.9°
C26	C27	C28	120.3°	121.7°
C26	C27	C30	122.6°	122.2°
C28	C27	C30	117.1°	115.9°
C27	C28	C29	123.0°	122.2°
C27	C28	H28	118.5°	119.8°
C27	C30	C31	119.3°	122.3°
C27	C30	H30	120.4°	119.8°
C28	C29	C32	121.7°	120.1°
C29	C28	H28	118.5°	118.0°
C28	C29	H29	119.1°	119.9°
C29	C32	C31	114.6°	119.6°
C29	C32	S1	118.5°	119.4°
C32	C29	H29	119.2°	120.0°
C30	C31	C32	124.3°	119.9°
C31	C30	H30	120.3°	117.9°
C30	C31	H31	117.9°	119.7°
C31	C32	S1	126.9°	121.0°
C32	C31	H31	117.9°	120.4°
C32	S1	O1	106.0°	107.3°
C32	S1	O2	104.6°	108.5°
C32	S1	N2	110.9°	107.7°
O1	S1	O2	113.8°	118.8°
O1	S1	N2	109.7°	107.0°
O2	S1	N2	111.6°	106.9°
S1	N2	H21N	109.5°	113.4°
S1	N2	H22N	109.5°	113.4°
S2	N3	IR	107.8°	121.8°
N3	S2	O3	104.1°	109.5°
N3	S2	O4	107.1°	109.0°
N3	S2	C13	110.1°	109.4°
N3	IR	C1	79.7°	138.7°
N3	IR	C3	84.9°	135.9°
N3	IR	C5	121.2°	97.5°
N3	IR	C7	145.0°	78.8°
N3	IR	C9	111.8°	100.4°
O3	S2	O4	109.4°	114.2°
O3	S2	C13	116.2°	106.8°
O4	S2	C13	109.6°	107.8°
S2	C13	C14	120.1°	119.4°
S2	C13	C18	120.0°	120.2°
C14	C13	C18	119.9°	120.4°
C13	C14	C15	119.4°	119.4°
C13	C14	H14	120.3°	120.4°
C13	C18	C17	120.4°	119.3°
C13	C18	H18	119.8°	120.6°
C14	C15	C16	120.6°	120.4°
C15	C14	H14	120.3°	120.2°
C14	C15	H15	119.7°	119.6°
C15	C16	C17	119.8°	120.0°
C16	C15	H15	119.7°	119.9°
C15	C16	H16	120.1°	120.0°
C16	C17	C18	119.9°	120.5°
C17	C16	H16	120.1°	120.0°
C16	C17	H17	120.0°	119.8°
C17	C18	H18	119.8°	120.1°
C18	C17	H17	120.1°	119.7°
C11	C1	C3	121.6°	122.7°
C11	C1	C9	125.5°	128.5°
C11	C1	IR	123.8°	119.6°
C1	C11	H11C	109.5°	110.6°
C1	C11	H12C	109.5°	109.7°
C1	C11	H13C	109.5°	109.6°
C3	C1	C9	112.9°	108.7°
C3	C1	IR	74.4°	71.7°
C1	C3	C4	126.7°	123.9°
C1	C3	C5	105.3°	108.0°
C1	C3	IR	67.2°	69.5°
C9	C1	IR	70.3°	71.0°
C1	C9	C7	103.7°	107.8°
C1	C9	C10	127.8°	122.6°
C1	C9	IR	69.5°	70.3°
C1	IR	C3	38.5°	38.8°
C1	IR	C5	63.8°	64.6°
C1	IR	C7	65.5°	64.3°
C1	IR	C9	40.2°	38.7°
C4	C3	C5	127.9°	128.1°
C4	C3	IR	127.4°	124.1°
C3	C4	H41C	109.5°	110.2°
C3	C4	H42C	109.5°	109.6°
C3	C4	H43C	109.5°	109.9°
C5	C3	IR	70.1°	72.4°
C3	C5	C6	123.7°	127.7°
C3	C5	C7	109.6°	107.2°
C3	C5	IR	71.9°	69.2°
C3	IR	C5	38.0°	38.4°
C3	IR	C7	65.8°	64.1°
C3	IR	C9	67.3°	64.9°
C6	C5	C7	126.7°	124.8°
C6	C5	IR	126.3°	130.0°
C5	C6	H61C	109.5°	110.2°
C5	C6	H62C	109.5°	109.9°
C5	C6	H63C	109.5°	110.0°
C7	C5	IR	68.4°	70.7°
C5	C7	C8	125.9°	125.6°
C5	C7	C9	108.5°	108.3°
C5	C7	IR	72.2°	71.3°
C5	IR	C7	39.4°	38.1°
C5	IR	C9	66.8°	64.7°
C8	C7	C9	125.7°	126.0°
C8	C7	IR	124.0°	128.8°
C7	C8	H81C	109.5°	110.1°
C7	C8	H82C	109.5°	109.4°
C7	C8	H83C	109.5°	110.2°
C9	C7	IR	69.5°	68.7°
C7	C9	C10	128.5°	129.6°
C7	C9	IR	70.2°	72.7°
C7	IR	C9	40.3°	38.6°
C10	C9	IR	123.8°	123.5°
C9	C10	H101	109.5°	110.4°
C9	C10	H102	109.5°	109.5°
C9	C10	H103	109.5°	109.6°
H211	C21	H212	109.5°	108.1°
H21N	N2	H22N	109.5°	116.1°
H11C	C11	H12C	109.5°	108.6°
H11C	C11	H13C	109.4°	109.1°
H12C	C11	H13C	109.5°	109.2°
H41C	C4	H42C	109.4°	108.8°
H41C	C4	H43C	109.5°	109.0°
H42C	C4	H43C	109.5°	109.3°
H61C	C6	H62C	109.5°	108.8°
H61C	C6	H63C	109.4°	108.9°
H62C	C6	H63C	109.4°	109.0°
H81C	C8	H82C	109.5°	109.1°
H81C	C8	H83C	109.5°	108.9°
H82C	C8	H83C	109.4°	109.0°
H101	C10	H102	109.5°	109.3°
H101	C10	H103	109.5°	108.9°
H102	C10	H103	109.5°	109.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	IR	N3	C21	109.3°	99.0°
CL	IR	N21	C22	103.4°	69.8°
CL	IR	N21	C24	76.9°	69.7°
CL	IR	N21	N3	96.0°	104.2°
CL	IR	N21	C1	173.8°	48.7°
CL	IR	N21	C3	162.1°	30.4°
CL	IR	N21	C5	143.6°	7.7°
CL	IR	N21	C7	121.1°	37.0°
CL	IR	N21	C9	147.7°	22.0°
CL	IR	N3	S2	22.3°	114.6°
CL	IR	N3	C1	166.3°	36.3°
CL	IR	N3	C3	127.8°	22.3°
CL	IR	N3	C5	115.7°	23.3°
CL	IR	N3	C7	160.5°	10.0°
CL	IR	N3	C9	169.1°	42.2°
CL	IR	C1	C11	105.5°	169.1°
CL	IR	C3	C1	176.3°	74.3°
CL	IR	C9	C1	161.4°	66.7°
CL	IR	C1	C5	50.0°	13.8°
CL	IR	C1	C7	93.7°	28.6°
CL	IR	C3	C4	56.6°	167.9°
CL	IR	C5	C3	131.1°	59.5°
CL	IR	C3	C7	103.2°	6.2°
CL	IR	C3	C9	147.3°	36.8°
CL	IR	C5	C6	12.1°	178.2°
CL	IR	C7	C5	87.1°	43.9°
CL	IR	C5	C9	146.6°	21.4°
CL	IR	C7	C8	34.6°	165.0°
CL	IR	C9	C7	47.6°	50.2°
CL	IR	C9	C10	76.1°	176.7°
C22	C21	N3	H211	119.0°	121.4°
C22	C21	N3	H212	119.0°	120.3°
C21	C22	C23	N21	180.0°	173.1°
C21	C22	C23	C26	179.3°	179.4°
C21	C22	N21	C24	178.4°	176.3°
C21	C22	N21	IR	1.9°	44.9°
C22	C21	N3	S2	115.3°	146.1°
C22	C21	N3	IR	14.9°	1.6°
C22	C21	H211	H212	122.9°	118.3°
C21	C22	C23	H23	0.7°	0.7°
N3	C21	C22	C23	172.2°	145.5°
N3	C21	C22	N21	7.8°	28.0°
C21	N3	IR	N21	13.1°	17.8°
C21	N3	S2	IR	137.6°	144.0°
C21	N3	S2	O3	174.4°	156.6°
C21	N3	S2	O4	69.8°	31.1°
C21	N3	S2	C13	49.2°	86.7°
C21	N3	IR	C1	84.4°	135.2°
C21	N3	IR	C3	122.8°	76.6°
C21	N3	IR	C5	134.9°	75.6°
C21	N3	IR	C7	90.2°	108.9°
C21	N3	IR	C9	59.7°	141.1°
N3	C21	H211	H212	123.0°	119.3°
C22	C23	C26	H23	180.0°	179.8°
C23	C22	N21	C24	1.6°	10.0°
C23	C22	N21	IR	178.1°	128.8°
C22	C23	C26	C25	1.8°	3.5°
C22	C23	C26	C27	179.5°	175.6°
C23	C22	C21	H211	53.2°	24.4°
C23	C22	C21	H212	68.8°	93.6°
N21	C22	C23	C26	0.7°	6.4°
C22	N21	C24	IR	179.7°	136.9°
C22	N21	C24	C25	2.8°	11.5°
C22	N21	IR	N3	7.4°	34.3°
C22	N21	IR	C1	70.4°	118.6°
C22	N21	IR	C3	58.7°	100.2°
C22	N21	IR	C5	113.0°	62.1°
C22	N21	IR	C7	135.5°	32.8°
C22	N21	IR	C9	108.9°	47.8°
N21	C22	C21	H211	126.8°	149.2°
N21	C22	C21	H212	111.1°	92.9°
N21	C22	C23	H23	179.3°	173.8°
C22	N21	C24	H24	177.2°	177.4°
C23	C26	C25	C24	0.7°	4.7°
C23	C26	C25	C27	177.6°	172.2°
C23	C26	C27	C28	171.2°	13.0°
C23	C26	C27	C30	10.7°	172.5°
C23	C26	C25	H25	179.3°	178.9°
N21	C24	C25	H24	180.0°	171.1°
N21	C24	C25	C26	1.6°	9.0°
C24	N21	IR	N3	173.0°	173.9°
C24	N21	IR	C1	109.2°	20.9°
C24	N21	IR	C3	121.0°	39.3°
C24	N21	IR	C5	66.7°	77.4°
C24	N21	IR	C7	44.2°	106.7°
C24	N21	IR	C9	70.8°	91.7°
N21	C24	C25	H25	178.4°	174.4°
IR	N21	C24	C25	176.8°	125.4°
N21	IR	N3	S2	118.5°	128.7°
N21	IR	N3	C1	97.5°	153.0°
N21	IR	N3	C3	136.0°	94.4°
N21	IR	N3	C5	148.1°	93.4°
N21	IR	N3	C7	103.4°	126.7°
N21	IR	N3	C9	72.9°	158.9°
N21	IR	C1	C11	47.8°	88.5°
N21	IR	C3	C1	19.0°	160.7°
N21	IR	C9	C1	106.0°	96.1°
N21	IR	C1	C5	156.7°	66.8°
N21	IR	C1	C7	112.9°	109.2°
N21	IR	C3	C4	100.7°	42.9°
N21	IR	C5	C3	86.8°	104.7°
N21	IR	C3	C7	99.5°	118.8°
N21	IR	C3	C9	55.4°	161.8°
N21	IR	C5	C6	154.3°	17.6°
N21	IR	C7	C5	161.6°	52.3°
N21	IR	C5	C9	4.4°	174.4°
N21	IR	C7	C8	76.7°	68.8°
N21	IR	C9	C7	140.2°	20.7°
N21	IR	C9	C10	16.5°	147.2°
IR	N21	C24	H24	3.2°	45.7°
C24	C25	C26	H25	180.0°	176.5°
C24	C25	C26	C27	178.2°	176.9°
C25	C26	C27	C28	6.5°	158.6°
C25	C26	C27	C30	171.6°	15.9°
C25	C26	C23	H23	178.2°	176.7°
C26	C25	C24	H24	178.4°	179.9°
C26	C27	C28	C30	178.2°	174.8°
C26	C27	C28	C29	179.7°	176.6°
C26	C27	C30	C31	180.0°	176.8°
C27	C26	C23	H23	0.5°	4.6°
C27	C26	C25	H25	1.8°	6.6°
C26	C27	C28	H28	0.3°	3.3°
C26	C27	C30	H30	0.0°	4.2°
C27	C28	C29	H28	180.0°	179.9°
C27	C28	C29	C32	1.4°	0.5°
C28	C27	C30	C31	1.8°	2.0°
C28	C27	C30	H30	178.2°	179.0°
C27	C28	C29	H29	178.6°	178.9°
C30	C27	C28	C29	2.1°	1.8°
C27	C30	C31	H30	180.0°	179.0°
C27	C30	C31	C32	1.0°	0.8°
C30	C27	C28	H28	177.9°	178.1°
C27	C30	C31	H31	179.0°	178.7°
C28	C29	C32	H29	180.0°	179.4°
C28	C29	C32	C31	0.4°	0.8°
C28	C29	C32	S1	178.0°	179.8°
C29	C32	C31	C30	0.3°	0.6°
C29	C32	C31	S1	178.3°	179.0°
C29	C32	S1	O1	60.0°	45.1°
C29	C32	S1	O2	179.5°	174.7°
C29	C32	S1	N2	59.1°	69.9°
C32	C29	C28	H28	178.6°	179.4°
C29	C32	C31	H31	179.7°	179.9°
C30	C31	C32	H31	180.0°	179.5°
C30	C31	C32	S1	178.1°	179.6°
C31	C32	S1	O1	118.3°	135.9°
C31	C32	S1	O2	2.2°	6.3°
C31	C32	S1	N2	122.6°	109.1°
C32	C31	C30	H30	179.0°	179.9°
C31	C32	C29	H29	179.6°	179.8°
C32	S1	O1	O2	114.4°	123.5°
C32	S1	O1	N2	119.9°	115.4°
C32	S1	O2	N2	120.0°	116.0°
S1	C32	C29	H29	2.0°	0.8°
S1	C32	C31	H31	1.9°	0.9°
C32	S1	N2	H21N	180.0°	55.1°
C32	S1	N2	H22N	60.0°	80.2°
O1	S1	O2	N2	124.8°	121.1°
O1	S1	N2	H21N	63.2°	60.1°
O1	S1	N2	H22N	176.8°	164.6°
O2	S1	N2	H21N	63.8°	171.6°
O2	S1	N2	H22N	56.2°	36.3°
S1	N2	H21N	H22N	120.0°	134.0°
N3	S2	O3	O4	114.2°	122.5°
N3	S2	O3	C13	121.2°	118.4°
N3	S2	O4	C13	119.4°	118.7°
N3	S2	C13	C14	72.1°	150.9°
N3	S2	C13	C18	107.6°	30.7°
S2	N3	IR	C1	144.0°	78.3°
S2	N3	IR	C3	105.5°	136.9°
S2	N3	IR	C5	93.4°	137.9°
S2	N3	IR	C7	138.1°	104.6°
S2	N3	IR	C9	168.6°	72.4°
S2	N3	C21	H211	3.7°	92.5°
S2	N3	C21	H212	125.7°	25.9°
IR	N3	S2	O3	48.0°	59.3°
IR	N3	S2	O4	67.8°	175.1°
IR	N3	S2	C13	173.2°	57.4°
N3	IR	C1	C11	23.0°	133.5°
N3	IR	C3	C1	79.7°	116.1°
N3	IR	C9	C1	39.5°	173.7°
N3	IR	C1	C5	132.5°	71.2°
N3	IR	C1	C7	176.3°	28.8°
N3	IR	C3	C4	40.0°	126.1°
N3	IR	C5	C3	19.8°	178.9°
N3	IR	C3	C7	160.2°	35.7°
N3	IR	C3	C9	116.1°	78.6°
N3	IR	C5	C6	99.1°	58.8°
N3	IR	C7	C5	71.6°	118.0°
N3	IR	C5	C9	102.2°	98.0°
N3	IR	C7	C8	166.7°	3.2°
N3	IR	C9	C7	153.2°	56.9°
N3	IR	C9	C10	83.1°	69.6°
IR	N3	C21	H211	133.8°	119.8°
IR	N3	C21	H212	104.1°	121.9°
O3	S2	O4	C13	128.4°	118.5°
O3	S2	C13	C14	45.9°	90.6°
O3	S2	C13	C18	134.5°	87.7°
O4	S2	C13	C14	170.4°	32.5°
O4	S2	C13	C18	10.0°	149.1°
S2	C13	C14	C18	179.6°	178.4°
S2	C13	C14	C15	179.6°	179.5°
S2	C13	C18	C17	179.6°	179.5°
S2	C13	C14	H14	0.4°	1.2°
S2	C13	C18	H18	0.4°	1.0°
C13	C14	C15	H14	180.0°	179.3°
C13	C14	C15	C16	0.3°	0.6°
C14	C13	C18	C17	0.0°	1.1°
C14	C13	C18	H18	180.0°	179.4°
C13	C14	C15	H15	179.7°	179.4°
C18	C13	C14	C15	0.0°	1.1°
C13	C18	C17	C16	0.3°	0.6°
C13	C18	C17	H18	180.0°	179.5°
C18	C13	C14	H14	180.0°	179.5°
C13	C18	C17	H17	179.7°	179.5°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	0.6°	0.0°
C14	C15	C16	H16	179.4°	180.0°
C15	C16	C17	H16	180.0°	179.9°
C15	C16	C17	C18	0.6°	0.0°
C16	C15	C14	H14	179.7°	179.9°
C15	C16	C17	H17	179.4°	180.0°
C16	C17	C18	H17	180.0°	180.0°
C16	C17	C18	H18	179.7°	179.9°
C17	C16	C15	H15	179.4°	179.9°
C18	C17	C16	H16	179.4°	180.0°
C11	C1	C3	C9	179.5°	175.7°
C11	C1	C3	IR	120.4°	114.0°
C11	C1	C9	IR	118.1°	113.2°
C11	C1	C3	C4	0.1°	4.1°
C11	C1	C3	C5	179.5°	176.5°
C11	C1	IR	C5	155.5°	155.3°
C11	C1	C9	C7	179.5°	176.7°
C11	C1	IR	C7	160.7°	162.3°
C11	C1	C9	C10	0.5°	4.5°
C1	C11	H11C	H12C	120.0°	120.5°
C1	C11	H11C	H13C	120.0°	120.6°
C1	C11	H12C	H13C	120.0°	120.1°
C3	C1	C9	IR	62.5°	62.2°
C1	C3	C4	C5	179.2°	179.3°
C1	C3	C4	IR	87.8°	86.9°
C1	C3	C5	IR	58.2°	60.7°
C1	C3	C5	C6	179.8°	174.2°
C1	C3	C5	C7	0.0°	0.1°
C3	C1	C9	C7	0.1°	1.3°
C1	C3	IR	C7	80.4°	80.5°
C3	C1	C9	C10	179.9°	179.9°
C3	C1	C11	H11C	180.0°	173.9°
C3	C1	C11	H12C	60.0°	54.0°
C3	C1	C11	H13C	60.0°	65.9°
C1	C3	C4	H41C	180.0°	179.2°
C1	C3	C4	H42C	60.0°	59.5°
C1	C3	C4	H43C	60.0°	60.6°
C9	C1	C3	C4	179.3°	179.8°
C9	C1	C3	C5	0.0°	0.8°
C1	C9	C7	C5	0.1°	1.4°
C1	C9	IR	C5	76.3°	80.3°
C1	C9	C7	C8	179.8°	174.9°
C1	C9	C7	C10	180.0°	178.6°
C1	C9	C7	IR	62.0°	61.9°
C1	C9	C10	IR	89.3°	86.7°
C9	C1	C11	H11C	0.6°	1.0°
C9	C1	C11	H12C	119.4°	120.8°
C9	C1	C11	H13C	120.6°	119.3°
C1	C9	C10	H101	180.0°	173.7°
C1	C9	C10	H102	60.0°	65.9°
C1	C9	C10	H103	60.0°	53.8°
C1	IR	C5	C6	157.0°	160.2°
C1	IR	C7	C5	77.9°	80.9°
C1	IR	C7	C8	160.4°	157.9°
IR	C1	C11	H11C	88.2°	87.6°
IR	C1	C11	H12C	151.8°	32.2°
IR	C1	C11	H13C	31.8°	152.2°
C4	C3	C5	IR	122.5°	119.9°
C4	C3	C5	C6	0.5°	5.2°
C4	C3	C5	C7	179.4°	179.3°
C4	C3	IR	C7	159.9°	161.7°
C4	C3	IR	C9	156.1°	155.3°
C3	C4	H41C	H42C	120.0°	120.2°
C3	C4	H41C	H43C	120.0°	120.7°
C3	C4	H42C	H43C	120.0°	120.5°
C3	C5	C6	C7	179.8°	173.1°
C3	C5	C6	IR	91.5°	93.6°
C3	C5	C7	IR	60.3°	59.8°
C3	C5	C7	C8	179.8°	175.4°
C3	C5	C7	C9	0.1°	0.9°
C3	C5	IR	C9	82.4°	80.9°
C5	C3	C4	H41C	0.8°	0.1°
C5	C3	C4	H42C	120.8°	119.8°
C5	C3	C4	H43C	119.2°	120.1°
C3	C5	C6	H61C	180.0°	91.3°
C3	C5	C6	H62C	60.0°	28.6°
C3	C5	C6	H63C	60.0°	148.6°
C3	IR	C7	C8	157.2°	158.7°
C3	IR	C9	C7	78.9°	79.2°
C3	IR	C9	C10	157.4°	154.3°
IR	C3	C4	H41C	92.2°	93.9°
IR	C3	C4	H42C	27.8°	146.4°
IR	C3	C4	H43C	147.8°	26.3°
C6	C5	C7	IR	119.9°	125.9°
C6	C5	C7	C8	0.4°	1.0°
C6	C5	C7	C9	179.7°	175.2°
C6	C5	IR	C9	158.7°	156.8°
C5	C6	H61C	H62C	120.0°	120.6°
C5	C6	H61C	H63C	120.0°	120.7°
C5	C6	H62C	H63C	120.0°	120.6°
C5	C7	C8	C9	179.9°	175.6°
C5	C7	C8	IR	91.9°	94.0°
C5	C7	C9	IR	62.0°	60.5°
C5	C7	C9	C10	179.9°	180.0°
C7	C5	C6	H61C	0.2°	81.8°
C7	C5	C6	H62C	120.2°	158.3°
C7	C5	C6	H63C	119.8°	38.2°
C5	C7	C8	H81C	180.0°	156.5°
C5	C7	C8	H82C	60.0°	83.6°
C5	C7	C8	H83C	60.0°	36.3°
C5	IR	C9	C10	161.2°	163.0°
IR	C5	C6	H61C	88.5°	175.1°
IR	C5	C6	H62C	31.5°	65.0°
IR	C5	C6	H63C	151.5°	55.1°
C8	C7	C9	IR	117.8°	123.2°
C8	C7	C9	C10	0.2°	3.8°
C7	C8	H81C	H82C	120.0°	120.1°
C7	C8	H81C	H83C	120.0°	121.0°
C7	C8	H82C	H83C	120.0°	120.7°
C7	C9	C10	IR	90.7°	94.8°
C9	C7	C8	H81C	0.1°	27.9°
C9	C7	C8	H82C	119.9°	92.0°
C9	C7	C8	H83C	120.2°	148.1°
C7	C9	C10	H101	0.0°	4.7°
C7	C9	C10	H102	120.0°	115.6°
C7	C9	C10	H103	120.0°	124.7°
IR	C7	C8	H81C	88.1°	62.5°
IR	C7	C8	H82C	31.9°	177.6°
IR	C7	C8	H83C	151.8°	57.7°
C9	C10	H101	H102	120.0°	120.5°
C9	C10	H101	H103	120.0°	120.3°
C9	C10	H102	H103	120.0°	119.9°
IR	C9	C10	H101	90.7°	99.6°
IR	C9	C10	H102	149.3°	20.8°
IR	C9	C10	H103	29.3°	140.5°
H24	C24	C25	H25	1.6°	3.3°
H28	C28	C29	H29	1.4°	1.2°
H30	C30	C31	H31	1.0°	0.3°
H14	C14	C15	H15	0.3°	0.0°
H18	C18	C17	H17	0.3°	0.0°
H15	C15	C16	H16	0.6°	0.0°
H16	C16	C17	H17	0.6°	0.1°
H11C	C11	H12C	H13C	120.0°	118.8°
H41C	C4	H42C	H43C	120.0°	118.9°
H61C	C6	H62C	H63C	120.0°	118.6°
H81C	C8	H82C	H83C	120.0°	118.8°
H101	C10	H102	H103	120.0°	119.1°

Release date:	2013-10-30
Definition date:	2013-02-27
Last modified:	2026-07-31
Release status:	REL
Processing site:	EBI
Derived from:	3ZP9