KYT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	RU1	sing	2.43Å	2.83Å
N1	C1	sing	1.47Å	1.46Å
N1	HAF1	sing	0.89Å	1.00Å
N1	HAF2	sing	0.89Å	1.00Å
C1	C2	sing	1.53Å	1.54Å
C1	C13	sing	1.54Å	1.53Å
C1	HAE	sing	0.99Å	1.10Å
C2	N3	sing	1.48Å	1.41Å
C2	HAD1	sing	1.00Å	1.10Å
C2	HAD2	sing	1.00Å	1.10Å
C3	C4	sing	1.54Å	1.48Å
C3	C7	sing	1.39Å	1.39Å	Aromatic
C3	C11	doub	1.39Å	1.36Å	Aromatic
C4	C5	sing	1.54Å	1.56Å
C4	C6	sing	1.54Å	1.55Å
C4	H10	sing	0.99Å	1.10Å
C5	H81C	sing	0.97Å	1.10Å
C5	H82C	sing	0.97Å	1.10Å
C5	H83C	sing	0.97Å	1.10Å
C6	H71C	sing	0.97Å	1.10Å
C6	H72C	sing	0.97Å	1.10Å
C6	H73C	sing	0.97Å	1.10Å
C7	C8	doub	1.38Å	1.35Å	Aromatic
C7	H1	sing	0.94Å	1.10Å
C8	C9	sing	1.37Å	1.38Å	Aromatic
C8	H2	sing	0.94Å	1.10Å
C9	C10	sing	1.51Å	1.46Å
C9	C12	doub	1.37Å	1.36Å	Aromatic
C10	H91C	sing	0.97Å	1.10Å
C10	H92C	sing	0.97Å	1.10Å
C10	H93C	sing	0.97Å	1.10Å
C11	C12	sing	1.38Å	1.38Å	Aromatic
C11	H5	sing	0.94Å	1.10Å
C12	H4	sing	0.94Å	1.10Å
N2	C13	sing	1.46Å	1.47Å
N2	HAI1	sing	0.89Å	1.00Å
N2	HAI2	sing	0.89Å	1.00Å
C13	C14	sing	1.53Å	1.54Å
C13	HAH	sing	0.99Å	1.10Å
C14	N3	sing	1.48Å	1.41Å
C14	HAG1	sing	0.99Å	1.10Å
C14	HAG2	sing	1.00Å	1.10Å
N3	C15	sing	1.35Å	1.31Å
C15	O1	doub	1.24Å	1.22Å
C15	C16	sing	1.51Å	1.46Å
C16	C17	sing	1.53Å	1.56Å
C16	H401	sing	0.98Å	1.10Å
C16	H402	sing	0.98Å	1.10Å
C17	C18	sing	1.54Å	1.55Å
C17	H451	sing	0.98Å	1.10Å
C17	H452	sing	0.98Å	1.10Å
C18	C19	sing	1.53Å	1.55Å
C18	H461	sing	0.98Å	1.10Å
C18	H462	sing	0.98Å	1.10Å
C19	C20	sing	1.53Å	1.56Å
C19	H471	sing	0.98Å	1.10Å
C19	H472	sing	0.98Å	1.10Å
C20	C21	sing	1.57Å	1.55Å
C20	S1	sing	1.82Å	1.82Å
C20	H48	sing	1.00Å	1.10Å
C21	N4	sing	1.45Å	1.38Å
C21	C23	sing	1.55Å	1.56Å
C21	H49	sing	0.99Å	1.10Å
N4	C24	sing	1.35Å	1.27Å
N4	H53	sing	0.86Å	1.00Å
S1	C22	sing	1.79Å	1.82Å
C22	C23	sing	1.53Å	1.55Å
C22	H511	sing	0.99Å	1.10Å
C22	H512	sing	0.99Å	1.10Å
C23	N5	sing	1.45Å	1.38Å
C23	H50	sing	0.99Å	1.10Å
N5	C24	sing	1.34Å	1.27Å
N5	H55	sing	0.86Å	1.00Å
C24	O2	doub	1.24Å	1.22Å
N2	RU1	sing	2.21Å	2.24Å
N1	RU1	sing	2.34Å	2.22Å
C3	RU1	sing	2.39Å	2.15Å
C8	RU1	sing	2.48Å	2.16Å
C12	RU1	sing	2.54Å	2.16Å
C7	RU1	sing	2.44Å	2.16Å
C9	RU1	sing	2.63Å	2.20Å
C11	RU1	sing	2.51Å	2.15Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	RU1	N2	82.4°	90.8°
CL1	RU1	N1	75.3°	90.9°
CL1	RU1	C3	111.5°	98.1°
CL1	RU1	C8	111.5°	133.1°
CL1	RU1	C12	177.5°	149.0°
CL1	RU1	C7	99.8°	106.3°
CL1	RU1	C9	141.8°	162.9°
CL1	RU1	C11	142.7°	118.0°
C1	N1	HAF1	111.2°	109.4°
C1	N1	HAF2	111.3°	111.3°
N1	C1	C2	119.2°	120.3°
N1	C1	C13	108.0°	108.8°
N1	C1	HAE	109.6°	108.1°
C1	N1	RU1	102.2°	103.9°
HAF1	N1	HAF2	109.5°	109.4°
HAF1	N1	RU1	111.2°	113.7°
HAF2	N1	RU1	111.3°	108.9°
C2	C1	C13	102.2°	101.8°
C2	C1	HAE	108.6°	108.5°
C1	C2	N3	103.1°	103.3°
C1	C2	HAD1	111.0°	110.4°
C1	C2	HAD2	111.0°	111.7°
C13	C1	HAE	108.6°	108.9°
C1	C13	N2	108.3°	109.2°
C1	C13	C14	101.5°	102.9°
C1	C13	HAH	108.8°	109.0°
N3	C2	HAD1	111.0°	111.2°
N3	C2	HAD2	111.1°	111.1°
C2	N3	C14	114.5°	109.6°
C2	N3	C15	123.2°	130.8°
HAD1	C2	HAD2	109.5°	109.0°
C4	C3	C7	120.4°	120.3°
C4	C3	C11	122.3°	122.3°
C3	C4	C5	114.0°	117.5°
C3	C4	C6	111.3°	110.5°
C3	C4	H10	107.0°	104.6°
C4	C3	RU1	130.6°	122.8°
C7	C3	C11	117.2°	116.8°
C3	C7	C8	121.5°	120.5°
C3	C7	H1	115.9°	119.4°
C7	C3	RU1	71.6°	75.5°
C3	C7	RU1	70.9°	71.1°
C3	C11	C12	121.6°	120.5°
C3	C11	H5	116.8°	119.9°
C11	C3	RU1	71.5°	78.4°
C3	C11	RU1	71.7°	68.7°
C5	C4	C6	111.6°	110.5°
C5	C4	H10	106.2°	106.3°
C4	C5	H81C	109.5°	109.8°
C4	C5	H82C	109.5°	109.8°
C4	C5	H83C	109.5°	109.6°
C6	C4	H10	106.2°	106.6°
C4	C6	H71C	109.5°	109.3°
C4	C6	H72C	109.5°	109.8°
C4	C6	H73C	109.5°	109.8°
H81C	C5	H82C	109.4°	109.3°
H81C	C5	H83C	109.4°	109.2°
H82C	C5	H83C	109.5°	109.1°
H71C	C6	H72C	109.5°	109.3°
H71C	C6	H73C	109.5°	109.3°
H72C	C6	H73C	109.5°	109.5°
C8	C7	H1	116.7°	119.4°
C7	C8	C9	120.4°	122.2°
C7	C8	H2	118.1°	118.8°
C7	C8	RU1	71.9°	72.4°
C8	C7	RU1	71.6°	75.0°
H1	C7	RU1	106.3°	117.9°
C9	C8	H2	117.4°	118.7°
C8	C9	C10	121.1°	121.6°
C8	C9	C12	118.6°	116.4°
C9	C8	RU1	72.9°	80.7°
C8	C9	RU1	70.1°	68.2°
H2	C8	RU1	107.2°	124.1°
C10	C9	C12	120.3°	121.6°
C9	C10	H91C	109.5°	109.7°
C9	C10	H92C	109.5°	109.8°
C9	C10	H93C	109.5°	109.5°
C10	C9	RU1	132.2°	125.5°
C9	C12	C11	120.5°	122.2°
C9	C12	H4	117.8°	118.7°
C9	C12	RU1	73.2°	78.2°
C12	C9	RU1	70.5°	71.0°
H91C	C10	H92C	109.5°	109.2°
H91C	C10	H93C	109.5°	109.3°
H92C	C10	H93C	109.4°	109.3°
C12	C11	H5	116.4°	119.0°
C11	C12	H4	117.3°	118.8°
C11	C12	RU1	71.0°	72.9°
C12	C11	RU1	71.7°	75.3°
H5	C11	RU1	106.6°	120.5°
H4	C12	RU1	107.0°	126.5°
C13	N2	HAI1	110.8°	109.1°
C13	N2	HAI2	110.8°	112.1°
N2	C13	C14	119.4°	117.8°
N2	C13	HAH	109.6°	109.1°
C13	N2	RU1	104.3°	104.7°
HAI1	N2	HAI2	109.5°	109.6°
HAI1	N2	RU1	110.7°	110.9°
HAI2	N2	RU1	110.7°	110.3°
C14	C13	HAH	108.7°	108.5°
C13	C14	N3	103.9°	105.6°
C13	C14	HAG1	110.8°	110.6°
C13	C14	HAG2	110.9°	110.6°
N3	C14	HAG1	110.9°	110.6°
N3	C14	HAG2	110.9°	110.6°
C14	N3	C15	122.3°	119.6°
HAG1	C14	HAG2	109.5°	108.9°
N3	C15	O1	118.2°	120.4°
N3	C15	C16	122.2°	124.3°
O1	C15	C16	119.6°	115.3°
C15	C16	C17	116.1°	113.5°
C15	C16	H401	107.8°	108.6°
C15	C16	H402	107.8°	110.1°
C17	C16	H401	107.8°	108.9°
C17	C16	H402	107.8°	109.2°
C16	C17	C18	112.7°	116.8°
C16	C17	H451	108.7°	108.2°
C16	C17	H452	108.7°	108.2°
H401	C16	H402	109.5°	106.4°
C18	C17	H451	108.7°	107.6°
C18	C17	H452	108.7°	108.8°
C17	C18	C19	113.4°	115.9°
C17	C18	H461	108.4°	108.8°
C17	C18	H462	108.5°	107.9°
H451	C17	H452	109.4°	106.7°
C19	C18	H461	108.5°	108.5°
C19	C18	H462	108.5°	108.7°
C18	C19	C20	112.9°	116.4°
C18	C19	H471	108.6°	108.3°
C18	C19	H472	108.6°	108.1°
H461	C18	H462	109.5°	106.7°
C20	C19	H471	108.6°	108.1°
C20	C19	H472	108.6°	108.4°
C19	C20	C21	116.2°	119.2°
C19	C20	S1	113.9°	111.6°
C19	C20	H48	108.8°	107.6°
H471	C19	H472	109.5°	107.2°
C21	C20	S1	102.7°	102.7°
C21	C20	H48	108.8°	107.4°
C20	C21	N4	114.9°	116.4°
C20	C21	C23	111.7°	108.0°
C20	C21	H49	108.8°	110.1°
S1	C20	H48	105.9°	107.8°
C20	S1	C22	96.8°	90.3°
N4	C21	C23	101.0°	102.1°
N4	C21	H49	111.2°	109.5°
C21	N4	C24	113.2°	113.6°
C21	N4	H53	123.4°	124.8°
C23	C21	H49	108.8°	110.3°
C21	C23	C22	112.0°	109.5°
C21	C23	N5	101.3°	102.7°
C21	C23	H50	109.6°	110.6°
C24	N4	H53	123.4°	121.6°
N4	C24	N5	111.2°	108.0°
N4	C24	O2	124.4°	126.0°
S1	C22	C23	104.3°	106.4°
S1	C22	H511	110.7°	110.4°
S1	C22	H512	110.7°	110.5°
C23	C22	H511	110.8°	110.5°
C23	C22	H512	110.8°	110.5°
C22	C23	N5	111.9°	113.1°
C22	C23	H50	109.7°	110.6°
H511	C22	H512	109.5°	108.6°
N5	C23	H50	112.2°	110.2°
C23	N5	C24	113.0°	113.4°
C23	N5	H55	123.5°	124.4°
C24	N5	H55	123.5°	122.2°
N5	C24	O2	124.4°	126.0°
N2	RU1	N1	81.2°	79.9°
N2	RU1	C3	108.3°	128.0°
N2	RU1	C8	166.2°	136.0°
N2	RU1	C12	100.1°	89.7°
N2	RU1	C7	144.3°	155.2°
N2	RU1	C9	130.5°	105.7°
N2	RU1	C11	90.7°	99.2°
N1	RU1	C3	168.6°	150.2°
N1	RU1	C8	101.9°	94.1°
N1	RU1	C12	105.5°	119.6°
N1	RU1	C7	134.1°	116.8°
N1	RU1	C9	89.6°	96.2°
N1	RU1	C11	140.0°	151.0°
C3	RU1	C8	67.3°	59.3°
C3	RU1	C12	67.3°	58.4°
C3	RU1	C7	37.5°	33.4°
C3	RU1	C9	79.4°	68.4°
C3	RU1	C11	36.8°	32.9°
C8	RU1	C12	66.1°	55.5°
C8	RU1	C7	36.4°	32.7°
C8	RU1	C9	37.0°	31.0°
C8	RU1	C11	78.2°	66.4°
C12	RU1	C7	77.9°	66.4°
C12	RU1	C9	36.3°	30.7°
C12	RU1	C11	37.3°	31.8°
C7	RU1	C9	66.0°	56.7°
C7	RU1	C11	65.9°	57.2°
C9	RU1	C11	66.2°	55.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	RU1	N1	C1	106.8°	101.5°
CL1	RU1	N1	HAF1	134.4°	139.6°
CL1	RU1	N1	HAF2	12.0°	17.2°
CL1	RU1	C3	C4	36.9°	9.6°
CL1	RU1	C7	C3	112.7°	79.9°
CL1	RU1	C11	C3	42.3°	58.2°
CL1	RU1	C8	C7	77.1°	41.5°
CL1	RU1	C7	H1	0.3°	34.1°
CL1	RU1	C9	C8	45.3°	26.4°
CL1	RU1	C8	H2	37.7°	71.9°
CL1	RU1	C9	C10	69.1°	140.5°
CL1	RU1	C12	C9	41.8°	146.4°
CL1	RU1	C12	C11	89.8°	17.1°
CL1	RU1	C11	H5	71.1°	54.8°
CL1	RU1	C12	H4	156.5°	96.5°
CL1	RU1	N2	C13	64.9°	68.9°
CL1	RU1	N2	HAI1	54.3°	48.7°
CL1	RU1	N2	HAI2	175.9°	170.4°
CL1	RU1	N2	N1	76.2°	90.8°
CL1	RU1	N2	C3	110.2°	100.9°
CL1	RU1	N2	C8	179.7°	176.1°
CL1	RU1	N2	C12	179.5°	149.0°
CL1	RU1	N2	C7	96.2°	134.3°
CL1	RU1	N2	C9	158.1°	175.6°
CL1	RU1	N2	C11	143.2°	118.5°
CL1	RU1	N1	C3	128.2°	108.2°
CL1	RU1	N1	C8	109.3°	133.4°
CL1	RU1	N1	C12	177.6°	174.4°
CL1	RU1	N1	C7	89.5°	108.8°
CL1	RU1	N1	C9	144.5°	164.5°
CL1	RU1	N1	C11	164.9°	178.7°
CL1	RU1	C3	C8	105.1°	135.9°
CL1	RU1	C3	C12	177.6°	158.2°
CL1	RU1	C3	C9	141.8°	169.1°
CL1	RU1	C8	C12	179.4°	141.4°
CL1	RU1	C8	C11	142.2°	107.0°
CL1	RU1	C12	C7	23.9°	82.3°
CL1	RU1	C7	C9	142.8°	178.8°
CL1	RU1	C7	C11	143.8°	113.2°
CL1	RU1	C9	C11	147.7°	74.2°
C1	N1	HAF1	HAF2	123.4°	122.2°
C1	N1	HAF1	RU1	113.2°	115.7°
C1	N1	HAF2	RU1	113.3°	114.0°
N1	C1	C2	C13	118.9°	120.2°
N1	C1	C2	HAE	126.3°	125.1°
N1	C1	C13	HAE	118.8°	117.6°
N1	C1	C2	N3	151.0°	159.0°
N1	C1	C2	HAD1	32.0°	82.0°
N1	C1	C2	HAD2	90.0°	39.5°
N1	C1	C13	N2	69.2°	67.0°
N1	C1	C13	C14	164.3°	167.2°
N1	C1	C13	HAH	49.8°	52.2°
C1	N1	RU1	N2	22.5°	10.9°
C1	N1	RU1	C3	125.0°	150.2°
C1	N1	RU1	C8	143.8°	125.1°
C1	N1	RU1	C12	75.6°	72.9°
C1	N1	RU1	C7	163.7°	149.7°
C1	N1	RU1	C9	108.6°	94.0°
C1	N1	RU1	C11	58.0°	79.7°
HAF1	N1	HAF2	RU1	123.4°	124.9°
HAF1	N1	C1	C2	72.3°	80.4°
HAF1	N1	C1	C13	171.7°	162.9°
HAF1	N1	C1	HAE	53.6°	44.8°
HAF1	N1	RU1	N2	141.3°	129.8°
HAF1	N1	RU1	C3	6.2°	31.4°
HAF1	N1	RU1	C8	25.0°	6.2°
HAF1	N1	RU1	C12	43.2°	46.0°
HAF1	N1	RU1	C7	44.9°	30.8°
HAF1	N1	RU1	C9	10.2°	24.9°
HAF1	N1	RU1	C11	60.8°	39.1°
HAF2	N1	C1	C2	50.0°	40.7°
HAF2	N1	C1	C13	65.9°	76.0°
HAF2	N1	C1	HAE	175.9°	165.9°
HAF2	N1	RU1	N2	96.4°	107.9°
HAF2	N1	RU1	C3	116.2°	91.0°
HAF2	N1	RU1	C8	97.3°	116.1°
HAF2	N1	RU1	C12	165.5°	168.3°
HAF2	N1	RU1	C7	77.5°	91.6°
HAF2	N1	RU1	C9	132.5°	147.2°
HAF2	N1	RU1	C11	176.9°	161.5°
C2	C1	C13	HAE	114.7°	114.4°
C1	C2	N3	HAD1	119.0°	118.4°
C1	C2	N3	HAD2	119.0°	119.9°
C1	C2	HAD1	HAD2	122.9°	123.1°
C2	C1	C13	N2	164.3°	165.1°
C2	C1	C13	C14	37.7°	39.2°
C2	C1	C13	HAH	76.7°	75.8°
C1	C2	N3	C14	13.8°	23.9°
C1	C2	N3	C15	165.6°	156.3°
C2	C1	N1	RU1	168.9°	157.8°
C13	C1	C2	N3	32.1°	38.8°
C13	C1	C2	HAD1	86.9°	157.8°
C13	C1	C2	HAD2	151.1°	80.7°
C1	C13	N2	C14	115.3°	116.8°
C1	C13	N2	HAH	118.5°	119.1°
C1	C13	N2	HAI1	162.0°	171.0°
C1	C13	N2	HAI2	76.4°	67.3°
C1	C13	C14	HAH	114.5°	115.4°
C1	C13	C14	N3	30.0°	25.2°
C1	C13	C14	HAG1	89.2°	144.9°
C1	C13	C14	HAG2	149.1°	94.4°
C1	C13	N2	RU1	42.8°	52.2°
C13	C1	N1	RU1	52.9°	41.1°
HAE	C1	C2	N3	82.6°	75.9°
HAE	C1	C2	HAD1	158.4°	43.1°
HAE	C1	C2	HAD2	36.4°	164.6°
HAE	C1	C13	N2	49.6°	50.7°
HAE	C1	C13	C14	77.0°	75.2°
HAE	C1	C13	HAH	168.6°	169.8°
HAE	C1	N1	RU1	65.2°	77.0°
N3	C2	HAD1	HAD2	123.0°	122.9°
C2	N3	C14	C13	10.4°	0.9°
C2	N3	C14	C15	179.4°	179.8°
C2	N3	C14	HAG1	108.7°	120.5°
C2	N3	C14	HAG2	129.5°	118.8°
C2	N3	C15	O1	127.3°	178.3°
C2	N3	C15	C16	51.6°	2.1°
HAD1	C2	N3	C14	105.1°	142.4°
HAD1	C2	N3	C15	75.4°	37.8°
HAD2	C2	N3	C14	132.8°	96.0°
HAD2	C2	N3	C15	46.6°	83.8°
C4	C3	C7	C11	176.4°	171.5°
C4	C3	C7	RU1	126.8°	119.8°
C4	C3	C11	RU1	126.8°	121.7°
C3	C4	C5	C6	127.2°	128.0°
C3	C4	C5	H10	117.6°	116.7°
C3	C4	C6	H10	116.1°	113.2°
C3	C4	C5	H81C	180.0°	168.7°
C3	C4	C5	H82C	60.0°	71.1°
C3	C4	C5	H83C	60.0°	48.8°
C3	C4	C6	H71C	180.0°	48.7°
C3	C4	C6	H72C	60.0°	71.2°
C3	C4	C6	H73C	60.0°	168.5°
C4	C3	C7	C8	179.6°	178.5°
C4	C3	C7	H1	27.5°	7.7°
C4	C3	C11	C12	179.4°	178.6°
C4	C3	C11	H5	27.1°	7.8°
C4	C3	RU1	N2	51.9°	87.8°
C4	C3	RU1	N1	162.1°	116.0°
C4	C3	RU1	C8	142.1°	145.5°
C4	C3	RU1	C12	145.4°	148.6°
C4	C3	RU1	C9	178.8°	178.8°
C7	C3	C11	RU1	56.8°	67.0°
C7	C3	C4	C5	130.0°	146.6°
C7	C3	C4	C6	102.7°	85.4°
C7	C3	C4	H10	12.9°	29.0°
C3	C7	C8	H1	152.0°	170.8°
C3	C7	C8	RU1	52.5°	56.8°
C3	C7	H1	RU1	76.3°	83.0°
C3	C7	C8	C9	4.1°	9.6°
C3	C7	C8	H2	152.8°	176.6°
C7	C3	C11	C12	3.0°	10.1°
C7	C3	C11	H5	156.6°	179.2°
C3	C7	RU1	N2	22.2°	52.0°
C3	C7	RU1	N1	168.3°	179.5°
C3	C7	RU1	C12	68.3°	68.0°
C3	C7	RU1	C9	104.5°	101.4°
C11	C3	C4	C5	53.8°	42.4°
C11	C3	C4	C6	73.5°	85.6°
C11	C3	C4	H10	170.8°	160.0°
C11	C3	C7	C8	3.9°	10.0°
C11	C3	C7	H1	156.1°	179.3°
C3	C11	C12	C9	2.4°	9.7°
C3	C11	C12	H5	153.6°	170.8°
C3	C11	C12	RU1	53.8°	53.8°
C3	C11	H5	RU1	77.5°	81.4°
C3	C11	C12	H4	153.6°	176.5°
C3	C11	RU1	N2	120.6°	154.0°
C3	C11	RU1	N1	162.3°	120.4°
C3	C11	RU1	C8	67.8°	69.6°
C3	C11	RU1	C9	104.7°	103.2°
C5	C4	C6	H10	115.3°	115.1°
C4	C5	H81C	H82C	120.0°	120.5°
C4	C5	H81C	H83C	120.0°	120.2°
C4	C5	H82C	H83C	120.0°	120.1°
C5	C4	C6	H71C	51.4°	179.6°
C5	C4	C6	H72C	68.6°	60.6°
C5	C4	C6	H73C	171.4°	59.8°
C5	C4	C3	RU1	38.9°	54.8°
C6	C4	C5	H81C	52.8°	63.2°
C6	C4	C5	H82C	172.8°	57.0°
C6	C4	C5	H83C	67.2°	176.8°
C4	C6	H71C	H72C	120.0°	120.1°
C4	C6	H71C	H73C	120.0°	120.1°
C4	C6	H72C	H73C	120.0°	120.5°
C6	C4	C3	RU1	166.2°	177.2°
H10	C4	C5	H81C	62.4°	52.1°
H10	C4	C5	H82C	57.6°	172.3°
H10	C4	C5	H83C	177.5°	67.9°
H10	C4	C6	H71C	63.9°	64.5°
H10	C4	C6	H72C	176.1°	175.7°
H10	C4	C6	H73C	56.1°	55.3°
H10	C4	C3	RU1	78.2°	62.8°
H81C	C5	H82C	H83C	120.0°	119.4°
H71C	C6	H72C	H73C	120.0°	119.6°
C8	C7	H1	RU1	77.2°	87.8°
C7	C8	C9	H2	157.1°	173.8°
C7	C8	C9	RU1	56.2°	62.2°
C7	C8	H2	RU1	78.3°	87.4°
C7	C8	C9	C10	175.8°	178.6°
C7	C8	C9	C12	3.3°	8.3°
C7	C8	RU1	N2	102.6°	143.8°
C7	C8	RU1	N1	155.8°	136.6°
C7	C8	RU1	C12	102.3°	99.9°
C7	C8	RU1	C11	65.2°	65.5°
H1	C7	C8	C9	156.1°	179.7°
H1	C7	C8	H2	0.8°	5.9°
H1	C7	RU1	N2	90.2°	165.9°
H1	C7	RU1	N1	79.3°	65.5°
H1	C7	RU1	C12	179.3°	178.1°
H1	C7	RU1	C9	143.1°	144.7°
H1	C7	RU1	C11	143.4°	147.3°
C9	C8	H2	RU1	79.3°	98.5°
C8	C9	C10	C12	179.1°	172.7°
C8	C9	C10	RU1	90.5°	84.5°
C8	C9	C12	RU1	52.7°	52.5°
C8	C9	C10	H91C	180.0°	151.5°
C8	C9	C10	H92C	60.0°	31.5°
C8	C9	C10	H93C	60.0°	88.5°
C8	C9	C12	C11	2.4°	8.4°
C8	C9	C12	H4	153.5°	177.8°
C8	C9	RU1	N2	171.4°	168.8°
C8	C9	RU1	N1	110.5°	87.6°
C8	C9	RU1	C3	66.2°	66.0°
C8	C9	RU1	C11	102.4°	100.7°
H2	C8	C9	C10	27.2°	4.7°
H2	C8	C9	C12	153.8°	177.8°
H2	C8	RU1	N2	142.7°	102.9°
H2	C8	RU1	N1	41.0°	23.2°
H2	C8	RU1	C3	142.9°	142.5°
H2	C8	RU1	C12	142.9°	146.8°
H2	C8	RU1	C11	179.9°	178.9°
C10	C9	C12	RU1	128.2°	120.6°
C9	C10	H91C	H92C	120.0°	120.3°
C9	C10	H91C	H93C	120.0°	120.1°
C9	C10	H92C	H93C	120.0°	120.2°
C10	C9	C12	C11	176.7°	178.5°
C10	C9	C12	H4	27.4°	4.7°
C10	C9	RU1	N2	74.2°	54.7°
C10	C9	RU1	N1	3.8°	26.5°
C10	C9	RU1	C3	179.4°	179.9°
C10	C9	RU1	C7	143.7°	144.6°
C10	C9	RU1	C11	143.2°	145.3°
C12	C9	C10	H91C	0.9°	35.8°
C12	C9	C10	H92C	120.9°	155.7°
C12	C9	C10	H93C	119.1°	84.2°
C9	C12	C11	H4	156.0°	173.7°
C9	C12	C11	RU1	56.2°	63.5°
C9	C12	C11	H5	156.0°	179.4°
C9	C12	H4	RU1	79.7°	96.6°
C9	C12	RU1	N2	150.7°	122.6°
C9	C12	RU1	N1	67.1°	44.4°
C9	C12	RU1	C3	103.5°	100.9°
C9	C12	RU1	C7	65.7°	64.1°
H91C	C10	H92C	H93C	120.0°	119.5°
H91C	C10	C9	RU1	89.5°	124.0°
H92C	C10	C9	RU1	30.5°	116.0°
H93C	C10	C9	RU1	150.5°	4.0°
C12	C11	H5	RU1	77.4°	89.5°
C11	C12	H4	RU1	77.0°	89.4°
C11	C12	RU1	N2	77.7°	108.1°
C11	C12	RU1	N1	161.3°	173.7°
C11	C12	RU1	C8	102.3°	100.7°
C11	C12	RU1	C7	65.9°	65.3°
H5	C11	C12	H4	0.0°	5.7°
H5	C11	RU1	N2	7.2°	41.0°
H5	C11	RU1	N1	84.3°	126.6°
H5	C11	RU1	C8	178.8°	177.5°
H5	C11	RU1	C7	145.0°	146.8°
H5	C11	RU1	C9	141.9°	143.9°
H4	C12	RU1	N2	36.0°	5.5°
H4	C12	RU1	N1	47.6°	72.7°
H4	C12	RU1	C3	141.8°	142.1°
H4	C12	RU1	C8	143.9°	145.7°
H4	C12	RU1	C7	179.7°	178.9°
C13	N2	HAI1	HAI2	122.4°	123.1°
C13	N2	HAI1	RU1	115.2°	114.8°
C13	N2	HAI2	RU1	115.2°	116.2°
N2	C13	C14	HAH	126.6°	124.5°
N2	C13	C14	N3	148.8°	145.3°
N2	C13	C14	HAG1	29.7°	95.0°
N2	C13	C14	HAG2	92.1°	25.7°
C13	N2	RU1	N1	11.3°	21.9°
C13	N2	RU1	C3	175.1°	169.8°
C13	N2	RU1	C8	115.4°	107.2°
C13	N2	RU1	C12	115.6°	142.1°
C13	N2	RU1	C7	161.1°	156.8°
C13	N2	RU1	C9	93.2°	115.5°
C13	N2	RU1	C11	151.9°	172.5°
HAI1	N2	HAI2	RU1	122.4°	122.4°
HAI1	N2	C13	C14	82.7°	72.2°
HAI1	N2	C13	HAH	43.5°	52.0°
HAI1	N2	RU1	N1	130.5°	139.5°
HAI1	N2	RU1	C3	55.9°	52.3°
HAI1	N2	RU1	C8	125.4°	135.2°
HAI1	N2	RU1	C12	125.2°	100.3°
HAI1	N2	RU1	C7	41.9°	85.7°
HAI1	N2	RU1	C9	147.6°	126.9°
HAI1	N2	RU1	C11	88.9°	69.9°
HAI2	N2	C13	C14	39.0°	49.4°
HAI2	N2	C13	HAH	165.1°	173.6°
HAI2	N2	RU1	N1	107.9°	98.8°
HAI2	N2	RU1	C3	65.7°	69.4°
HAI2	N2	RU1	C8	3.8°	13.5°
HAI2	N2	RU1	C12	3.5°	21.4°
HAI2	N2	RU1	C7	79.7°	36.0°
HAI2	N2	RU1	C9	25.9°	5.2°
HAI2	N2	RU1	C11	32.7°	51.8°
C13	C14	N3	HAG1	119.1°	119.7°
C13	C14	N3	HAG2	119.1°	119.6°
C13	C14	HAG1	HAG2	122.6°	121.7°
C13	C14	N3	C15	170.2°	179.0°
C14	C13	N2	RU1	158.1°	169.0°
HAH	C13	C14	N3	84.6°	90.2°
HAH	C13	C14	HAG1	156.3°	29.5°
HAH	C13	C14	HAG2	34.5°	150.2°
HAH	C13	N2	RU1	75.7°	66.8°
N3	C14	HAG1	HAG2	122.6°	121.7°
C14	N3	C15	O1	52.1°	1.9°
C14	N3	C15	C16	129.0°	177.7°
HAG1	C14	N3	C15	70.7°	59.3°
HAG2	C14	N3	C15	51.0°	61.4°
N3	C15	O1	C16	179.0°	179.6°
N3	C15	C16	C17	161.3°	96.6°
N3	C15	C16	H401	40.3°	142.3°
N3	C15	C16	H402	77.7°	26.1°
O1	C15	C16	C17	19.8°	83.0°
O1	C15	C16	H401	140.7°	38.1°
O1	C15	C16	H402	101.2°	154.3°
C15	C16	C17	H401	121.0°	121.0°
C15	C16	C17	H402	120.9°	123.2°
C15	C16	H401	H402	117.0°	118.5°
C15	C16	C17	C18	178.9°	167.0°
C15	C16	C17	H451	58.4°	71.5°
C15	C16	C17	H452	60.6°	43.8°
C17	C16	H401	H402	117.0°	117.6°
C16	C17	C18	H451	120.5°	121.9°
C16	C17	C18	H452	120.5°	122.9°
C16	C17	H451	H452	118.5°	116.3°
C16	C17	C18	C19	174.2°	130.6°
C16	C17	C18	H461	53.6°	8.1°
C16	C17	C18	H462	65.3°	107.3°
H401	C16	C17	C18	60.1°	46.0°
H401	C16	C17	H451	179.4°	167.5°
H401	C16	C17	H452	60.4°	77.2°
H402	C16	C17	C18	58.0°	69.8°
H402	C16	C17	H451	62.5°	51.7°
H402	C16	C17	H452	178.5°	167.0°
C18	C17	H451	H452	118.5°	116.6°
C17	C18	C19	H461	120.5°	122.7°
C17	C18	C19	H462	120.6°	121.7°
C17	C18	H461	H462	118.2°	116.2°
C17	C18	C19	C20	179.7°	177.0°
C17	C18	C19	H471	59.8°	55.0°
C17	C18	C19	H472	59.2°	60.8°
H451	C17	C18	C19	65.3°	107.5°
H451	C17	C18	H461	174.1°	130.0°
H451	C17	C18	H462	55.2°	14.6°
H452	C17	C18	C19	53.7°	7.7°
H452	C17	C18	H461	66.9°	114.7°
H452	C17	C18	H462	174.2°	129.9°
C19	C18	H461	H462	118.3°	116.9°
C18	C19	C20	H471	120.5°	122.0°
C18	C19	C20	H472	120.5°	122.0°
C18	C19	H471	H472	118.4°	116.4°
C18	C19	C20	C21	167.2°	164.8°
C18	C19	C20	S1	73.7°	75.7°
C18	C19	C20	H48	44.1°	42.3°
H461	C18	C19	C20	59.2°	60.4°
H461	C18	C19	H471	179.7°	177.7°
H461	C18	C19	H472	61.3°	61.8°
H462	C18	C19	C20	59.7°	55.2°
H462	C18	C19	H471	60.8°	66.7°
H462	C18	C19	H472	179.8°	177.5°
C20	C19	H471	H472	118.4°	116.7°
C19	C20	C21	S1	125.0°	124.0°
C19	C20	C21	H48	123.1°	122.6°
C19	C20	S1	H48	119.5°	117.9°
C19	C20	C21	N4	38.6°	45.4°
C19	C20	C21	C23	153.0°	159.5°
C19	C20	C21	H49	86.9°	80.0°
C19	C20	S1	C22	159.9°	172.9°
H471	C19	C20	C21	46.7°	73.1°
H471	C19	C20	S1	165.8°	46.4°
H471	C19	C20	H48	76.4°	164.4°
H472	C19	C20	C21	72.3°	42.8°
H472	C19	C20	S1	46.8°	162.3°
H472	C19	C20	H48	164.6°	79.7°
C21	C20	S1	H48	114.1°	113.2°
C20	C21	N4	C23	120.4°	117.4°
C20	C21	N4	H49	124.2°	125.7°
C20	C21	C23	H49	120.2°	120.4°
C20	C21	N4	C24	124.5°	121.4°
C20	C21	N4	H53	55.6°	59.5°
C21	C20	S1	C22	33.4°	44.0°
C20	C21	C23	C22	8.3°	7.6°
C20	C21	C23	N5	127.7°	128.0°
C20	C21	C23	H50	113.6°	114.5°
S1	C20	C21	N4	86.4°	78.6°
S1	C20	C21	C23	28.0°	35.6°
S1	C20	C21	H49	148.1°	156.0°
C20	S1	C22	C23	29.1°	40.8°
C20	S1	C22	H511	148.3°	79.2°
C20	S1	C22	H512	90.0°	160.7°
H48	C20	C21	N4	161.6°	168.0°
H48	C20	C21	C23	84.0°	77.9°
H48	C20	C21	H49	36.2°	42.6°
H48	C20	S1	C22	80.6°	69.2°
N4	C21	C23	H49	117.1°	116.4°
C21	N4	C24	H53	180.0°	179.1°
N4	C21	C23	C22	114.3°	115.6°
N4	C21	C23	N5	5.0°	4.7°
N4	C21	C23	H50	123.7°	122.3°
C21	N4	C24	N5	1.3°	1.4°
C21	N4	C24	O2	178.2°	178.4°
C23	C21	N4	C24	4.1°	4.0°
C23	C21	N4	H53	176.0°	176.9°
C21	C23	C22	S1	15.7°	24.7°
C21	C23	C22	N5	112.9°	113.8°
C21	C23	C22	H50	121.9°	122.1°
C21	C23	C22	H511	134.9°	95.2°
C21	C23	C22	H512	103.5°	144.6°
C21	C23	N5	H50	116.8°	117.9°
C21	C23	N5	C24	4.9°	4.5°
C21	C23	N5	H55	175.1°	175.5°
H49	C21	N4	C24	111.3°	112.9°
H49	C21	N4	H53	68.7°	66.2°
H49	C21	C23	C22	128.5°	128.0°
H49	C21	C23	N5	112.1°	111.6°
H49	C21	C23	H50	6.6°	5.9°
N4	C24	N5	C23	2.7°	2.2°
N4	C24	N5	O2	179.5°	179.8°
N4	C24	N5	H55	177.3°	177.8°
H53	N4	C24	N5	178.8°	179.5°
H53	N4	C24	O2	1.7°	0.7°
S1	C22	C23	H511	119.2°	119.9°
S1	C22	C23	H512	119.2°	119.9°
S1	C22	H511	H512	122.4°	121.3°
S1	C22	C23	N5	97.2°	89.1°
S1	C22	C23	H50	137.6°	146.8°
C23	C22	H511	H512	122.4°	121.3°
C22	C23	N5	H50	123.8°	124.3°
C22	C23	N5	C24	114.6°	113.4°
C22	C23	N5	H55	65.5°	66.7°
H511	C22	C23	N5	22.0°	151.0°
H511	C22	C23	H50	103.2°	26.9°
H512	C22	C23	N5	143.6°	30.8°
H512	C22	C23	H50	18.4°	93.3°
C23	N5	C24	H55	180.0°	180.0°
C23	N5	C24	O2	177.8°	178.0°
H50	C23	N5	C24	121.7°	122.3°
H50	C23	N5	H55	58.3°	57.6°
H55	N5	C24	O2	2.3°	2.0°
N2	RU1	N1	C3	147.5°	161.2°
N2	RU1	N1	C8	166.3°	136.0°
N2	RU1	N1	C12	98.1°	83.8°
N2	RU1	N1	C7	173.8°	160.6°
N2	RU1	N1	C9	131.1°	104.9°
N2	RU1	N1	C11	80.5°	90.6°
N2	RU1	C3	C8	166.0°	126.7°
N2	RU1	C3	C12	93.5°	60.8°
N2	RU1	C3	C9	129.3°	93.5°
N2	RU1	C8	C12	0.2°	43.9°
N2	RU1	C8	C11	37.4°	78.3°
N2	RU1	C12	C7	143.7°	173.4°
N2	RU1	C7	C9	126.7°	49.4°
N2	RU1	C7	C11	53.2°	18.7°
N2	RU1	C9	C11	69.0°	90.5°
N1	RU1	C3	C8	20.0°	29.5°
N1	RU1	C3	C12	52.5°	95.4°
N1	RU1	C3	C9	16.6°	62.7°
N1	RU1	C8	C12	101.9°	123.5°
N1	RU1	C8	C11	139.0°	157.9°
N1	RU1	C12	C7	132.8°	108.5°
N1	RU1	C7	C9	63.8°	79.2°
N1	RU1	C7	C11	137.2°	147.2°
N1	RU1	C9	C11	147.1°	171.7°
C3	RU1	C8	C12	74.2°	70.7°
C7	RU1	C9	C11	73.0°	70.2°

Definition date:	2009-08-10
Last modified:	2026-09-16
Release status:	REL
Processing site:	EBI
Derived from:	2WPU