C5D

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C20	C22	sing	1.53Å	1.54Å
C20	C17	sing	1.53Å	1.54Å
C22	C23	sing	1.47Å	1.43Å
C23	C24	trip	1.17Å	1.18Å
C24	C25	sing	1.47Å	1.46Å
C25	C27	sing	1.53Å	1.55Å
C25	C26	sing	1.53Å	1.57Å
C25	O3	sing	1.43Å	1.43Å
C27	F11	sing	1.40Å	1.34Å
C27	F19	sing	1.40Å	1.34Å
C27	F21	sing	1.40Å	1.34Å
C26	F28	sing	1.40Å	1.33Å
C26	F29	sing	1.40Å	1.34Å
C26	F30	sing	1.40Å	1.33Å
O2	C3	sing	1.43Å	1.43Å
C1	C2	sing	1.53Å	1.56Å
C1	C10	sing	1.53Å	1.56Å
C1	O1	sing	1.43Å	1.44Å
C2	C3	sing	1.53Å	1.56Å
C3	C4	sing	1.53Å	1.56Å
C4	C5	sing	1.51Å	1.52Å
C5	C6	doub	1.33Å	1.33Å
C5	C10	sing	1.51Å	1.54Å
C6	C7	sing	1.47Å	1.50Å
C7	C8	doub	1.33Å	1.32Å
C8	C14	sing	1.51Å	1.53Å
C12	C13	sing	1.53Å	1.56Å
C13	C14	sing	1.54Å	1.58Å
C13	C17	sing	1.54Å	1.56Å
C13	C18	sing	1.53Å	1.56Å
C14	C15	sing	1.55Å	1.58Å
C15	C16	sing	1.55Å	1.55Å
C16	C17	sing	1.54Å	1.54Å
C17	C9	sing	1.53Å	1.56Å
C20	H20	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
C22	H22	sing	1.09Å	1.10Å
C22	H22A	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
O2	HO2	sing	0.97Å	0.95Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C12	H12B	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
C18	H18	sing	1.09Å	1.10Å
C18	H18A	sing	1.09Å	1.10Å
C18	H18B	sing	1.09Å	1.10Å
O1	HO1	sing	0.97Å	0.95Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C9	H9B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C22	C20	C17	121.6°	109.4°
C20	C22	C23	117.9°	109.5°
C22	C20	H20	105.6°	109.5°
C22	C20	H20A	102.8°	109.5°
C20	C22	H22	106.7°	109.5°
C20	C22	H22A	104.8°	109.5°
C20	C17	C13	115.5°	110.0°
C20	C17	C16	100.2°	110.0°
C20	C17	C9	116.1°	110.0°
C17	C20	H20	105.6°	109.5°
C17	C20	H20A	102.8°	109.5°
C22	C23	C24	179.7°	179.9°
C23	C22	H22	106.8°	109.5°
C23	C22	H22A	104.8°	109.5°
C23	C24	C25	180.0°	179.9°
C24	C25	C27	111.7°	109.5°
C24	C25	C26	108.1°	109.5°
C24	C25	O3	103.8°	109.5°
C27	C25	C26	113.1°	109.5°
C27	C25	O3	109.0°	109.5°
C25	C27	F11	110.0°	109.5°
C25	C27	F19	109.2°	109.5°
C25	C27	F21	110.5°	109.5°
C26	C25	O3	110.7°	109.5°
C25	C26	F28	110.6°	109.5°
C25	C26	F29	110.3°	109.5°
C25	C26	F30	110.0°	109.5°
C25	O3	HO3	109.5°	114.0°
F11	C27	F19	108.8°	109.5°
F11	C27	F21	109.2°	109.5°
F19	C27	F21	109.1°	109.5°
F28	C26	F29	108.8°	109.5°
F28	C26	F30	108.5°	109.5°
F29	C26	F30	108.6°	109.4°
O2	C3	C2	108.8°	109.5°
O2	C3	C4	110.2°	109.5°
C3	O2	HO2	109.5°	114.0°
O2	C3	H3	110.0°	109.4°
C2	C1	C10	110.0°	109.4°
C2	C1	O1	111.7°	109.5°
C1	C2	C3	111.9°	109.8°
C2	C1	H1	108.9°	109.5°
C1	C2	H2	108.7°	109.4°
C1	C2	H2A	108.1°	109.4°
C10	C1	O1	112.9°	109.5°
C1	C10	C5	116.4°	108.6°
C10	C1	H1	107.5°	109.5°
C1	C10	H10	107.2°	109.6°
C1	C10	H10A	105.6°	109.7°
O1	C1	H1	105.6°	109.5°
C1	O1	HO1	109.5°	114.0°
C2	C3	C4	111.0°	109.4°
C3	C2	H2	108.6°	109.4°
C3	C2	H2A	108.1°	109.4°
C2	C3	H3	109.1°	109.5°
C3	C4	C5	113.4°	108.5°
C4	C3	H3	107.7°	109.5°
C3	C4	H4	108.2°	109.6°
C3	C4	H4A	107.3°	109.6°
C4	C5	C6	125.0°	120.8°
C4	C5	C10	111.5°	118.3°
C5	C4	H4	108.2°	109.7°
C5	C4	H4A	107.3°	109.6°
C6	C5	C10	123.5°	120.9°
C5	C6	C7	133.8°	119.9°
C5	C6	H6	113.1°	120.0°
C5	C10	H10	107.2°	109.6°
C5	C10	H10A	105.6°	109.6°
C6	C7	C8	127.1°	119.9°
C7	C6	H6	113.1°	120.1°
C6	C7	H7	116.4°	120.0°
C7	C8	C14	123.6°	120.0°
C8	C7	H7	116.5°	120.0°
C7	C8	H8	118.2°	120.0°
C8	C14	C13	112.8°	110.5°
C8	C14	C15	120.2°	110.5°
C14	C8	H8	118.2°	120.0°
C8	C14	H14	97.1°	110.5°
C12	C13	C14	106.6°	110.0°
C12	C13	C17	118.0°	110.1°
C12	C13	C18	103.2°	110.0°
C13	C12	H12	109.5°	109.5°
C13	C12	H12A	109.4°	109.5°
C13	C12	H12B	109.5°	109.5°
C14	C13	C17	97.5°	106.6°
C14	C13	C18	112.8°	110.1°
C13	C14	C15	102.2°	104.2°
C13	C14	H14	116.7°	110.5°
C17	C13	C18	118.4°	110.1°
C13	C17	C16	104.5°	106.6°
C13	C17	C9	111.1°	110.0°
C13	C18	H18	109.5°	109.4°
C13	C18	H18A	109.5°	109.4°
C13	C18	H18B	109.4°	109.5°
C14	C15	C16	104.5°	102.8°
C15	C14	H14	108.7°	110.6°
C14	C15	H15	111.2°	110.8°
C14	C15	H15A	112.2°	110.8°
C15	C16	C17	105.3°	104.2°
C16	C15	H15	111.2°	110.7°
C16	C15	H15A	112.2°	110.7°
C15	C16	H16	110.9°	110.5°
C15	C16	H16A	111.7°	110.5°
C16	C17	C9	107.9°	110.1°
C17	C16	H16	110.9°	110.4°
C17	C16	H16A	111.8°	110.5°
C17	C9	H9	109.5°	109.4°
C17	C9	H9A	109.5°	109.4°
C17	C9	H9B	109.5°	109.5°
H20	C20	H20A	119.5°	109.5°
H22	C22	H22A	116.4°	109.5°
H2	C2	H2A	111.4°	109.3°
H4	C4	H4A	112.5°	109.8°
H10	C10	H10A	115.1°	109.8°
H12	C12	H12A	109.5°	109.5°
H12	C12	H12B	109.4°	109.4°
H12A	C12	H12B	109.5°	109.4°
H15	C15	H15A	105.7°	110.8°
H16	C16	H16A	106.4°	110.6°
H18	C18	H18A	109.5°	109.5°
H18	C18	H18B	109.5°	109.5°
H18A	C18	H18B	109.5°	109.5°
H9	C9	H9A	109.5°	109.5°
H9	C9	H9B	109.4°	109.5°
H9A	C9	H9B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C22	C20	C17	H20	120.0°	120.0°
C22	C20	C17	H20A	114.0°	120.0°
C20	C22	C23	H22	120.0°	120.0°
C20	C22	C23	H22A	116.0°	120.0°
C20	C22	C23	C24	168.0°	73.7°
C22	C20	C17	C13	63.2°	180.0°
C22	C20	C17	C16	174.8°	62.8°
C22	C20	C17	C9	69.4°	58.6°
C22	C20	H20	H20A	115.0°	120.0°
C20	C22	H22	H22A	116.5°	120.0°
C17	C20	C22	C23	174.1°	180.0°
C20	C17	C13	C12	90.3°	121.4°
C20	C17	C13	C14	156.3°	119.3°
C20	C17	C13	C16	109.0°	119.3°
C20	C17	C13	C9	134.9°	121.4°
C20	C17	C13	C18	35.2°	0.0°
C20	C17	C16	C15	148.2°	95.7°
C20	C17	C16	C9	121.8°	121.4°
C17	C20	H20	H20A	115.0°	120.0°
C17	C20	C22	H22	65.9°	60.0°
C17	C20	C22	H22A	58.0°	60.0°
C20	C17	C16	H16	28.2°	23.0°
C20	C17	C16	H16A	90.3°	145.7°
C20	C17	C9	H9	96.9°	59.3°
C20	C17	C9	H9A	143.0°	179.3°
C20	C17	C9	H9B	23.0°	60.7°
C22	C23	C24	C25	37.7°	153.1°
C23	C22	C20	H20	65.9°	60.0°
C23	C22	C20	H20A	60.1°	60.0°
C23	C22	H22	H22A	116.6°	120.0°
C23	C24	C25	C27	170.2°	100.5°
C23	C24	C25	C26	64.7°	139.5°
C23	C24	C25	O3	52.9°	19.5°
C24	C23	C22	H22	48.0°	166.3°
C24	C23	C22	H22A	76.0°	46.3°
C24	C25	C27	C26	122.3°	120.0°
C24	C25	C27	O3	114.2°	120.0°
C24	C25	C26	O3	113.1°	120.0°
C24	C25	C27	F11	176.4°	60.0°
C24	C25	C27	F19	57.1°	180.0°
C24	C25	C27	F21	62.9°	60.0°
C24	C25	C26	F28	176.8°	60.0°
C24	C25	C26	F29	62.8°	180.0°
C24	C25	C26	F30	56.9°	60.0°
C24	C25	O3	HO3	141.8°	60.0°
C27	C25	C26	O3	122.6°	120.0°
C25	C27	F11	F19	119.6°	120.0°
C25	C27	F11	F21	121.4°	120.0°
C25	C27	F19	F21	120.9°	120.0°
C27	C25	C26	F28	59.0°	180.0°
C27	C25	C26	F29	61.4°	60.0°
C27	C25	C26	F30	178.8°	60.0°
C27	C25	O3	HO3	99.0°	180.0°
C26	C25	C27	F11	61.3°	60.0°
C26	C25	C27	F19	179.3°	60.0°
C26	C25	C27	F21	59.3°	180.0°
C25	C26	F28	F29	121.3°	120.0°
C25	C26	F28	F30	120.7°	120.1°
C25	C26	F29	F30	120.6°	120.0°
C26	C25	O3	HO3	26.0°	60.0°
O3	C25	C27	F11	62.3°	180.0°
O3	C25	C27	F19	57.1°	60.0°
O3	C25	C27	F21	177.1°	60.0°
O3	C25	C26	F28	63.7°	60.0°
O3	C25	C26	F29	175.9°	60.0°
O3	C25	C26	F30	56.2°	180.0°
F11	C27	F19	F21	119.1°	120.0°
F28	C26	F29	F30	117.9°	119.9°
O2	C3	C2	C1	65.6°	176.4°
O2	C3	C2	C4	121.5°	120.0°
O2	C3	C2	H3	120.0°	120.0°
O2	C3	C4	H3	120.0°	120.0°
O2	C3	C4	C5	65.7°	174.7°
O2	C3	C2	H2	54.4°	63.5°
O2	C3	C2	H2A	175.5°	56.3°
O2	C3	C4	H4	54.3°	54.9°
O2	C3	C4	H4A	176.0°	65.7°
C2	C1	C10	O1	125.5°	120.0°
C2	C1	C10	H1	118.4°	120.0°
C2	C1	O1	H1	118.2°	120.0°
C1	C2	C3	H2	120.0°	120.1°
C1	C2	C3	H2A	118.9°	120.2°
C1	C2	C3	C4	55.9°	63.6°
C2	C1	C10	C5	49.7°	54.7°
C1	C2	H2	H2A	119.0°	119.8°
C1	C2	C3	H3	174.4°	56.4°
C2	C1	C10	H10	70.3°	174.3°
C2	C1	C10	H10A	166.5°	65.1°
C2	C1	O1	HO1	69.9°	180.0°
C10	C1	O1	H1	117.2°	120.1°
C10	C1	C2	C3	52.2°	63.6°
C1	C10	C5	C4	48.8°	51.4°
C1	C10	C5	C6	128.8°	128.7°
C1	C10	C5	H10	120.0°	119.7°
C1	C10	C5	H10A	116.8°	119.8°
C10	C1	C2	H2	172.2°	56.5°
C10	C1	C2	H2A	66.7°	176.3°
C1	C10	H10	H10A	117.1°	120.5°
C10	C1	O1	HO1	54.7°	60.0°
O1	C1	C2	C3	178.5°	56.4°
O1	C1	C10	C5	175.2°	65.3°
O1	C1	C2	H2	61.6°	176.5°
O1	C1	C2	H2A	59.5°	63.7°
O1	C1	C10	H10	55.2°	54.3°
O1	C1	C10	H10A	68.0°	174.9°
C2	C3	C4	H3	119.4°	120.0°
C2	C3	C4	C5	55.0°	54.6°
C2	C3	O2	HO2	94.0°	180.0°
C3	C2	C1	H1	65.3°	176.4°
C3	C2	H2	H2A	119.0°	119.8°
C2	C3	C4	H4	175.0°	65.1°
C2	C3	C4	H4A	63.4°	174.3°
C3	C4	C5	H4	120.0°	119.7°
C3	C4	C5	H4A	118.3°	119.7°
C3	C4	C5	C6	127.1°	128.7°
C3	C4	C5	C10	50.4°	51.4°
C4	C3	O2	HO2	27.9°	60.0°
C4	C3	C2	H2	175.9°	56.5°
C4	C3	C2	H2A	63.1°	176.3°
C3	C4	H4	H4A	118.4°	120.5°
C4	C5	C6	C10	177.2°	179.9°
C4	C5	C6	C7	178.6°	175.1°
C5	C4	C3	H3	174.4°	65.4°
C5	C4	H4	H4A	118.4°	120.5°
C4	C5	C6	H6	1.4°	4.9°
C4	C5	C10	H10	71.2°	171.1°
C4	C5	C10	H10A	165.6°	68.4°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	136.5°	174.8°
C6	C5	C4	H4	7.1°	111.6°
C6	C5	C4	H4A	114.5°	9.0°
C5	C6	C7	H7	43.5°	5.2°
C6	C5	C10	H10	111.2°	9.0°
C6	C5	C10	H10A	12.0°	111.6°
C10	C5	C6	C7	1.4°	5.0°
C5	C10	C1	H1	68.7°	174.6°
C10	C5	C4	H4	170.4°	68.3°
C10	C5	C4	H4A	67.9°	171.0°
C10	C5	C6	H6	178.6°	175.0°
C5	C10	H10	H10A	117.2°	120.4°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C14	169.8°	180.0°
C6	C7	C8	H8	10.1°	0.0°
C7	C8	C14	H8	180.0°	179.9°
C7	C8	C14	C13	114.4°	120.0°
C7	C8	C14	C15	6.1°	125.3°
C8	C7	C6	H6	43.5°	5.2°
C7	C8	C14	H14	122.6°	2.6°
C8	C14	C13	C12	59.2°	98.4°
C8	C14	C13	C15	130.4°	118.6°
C8	C14	C13	H14	111.2°	122.6°
C8	C14	C13	C17	178.6°	142.3°
C8	C14	C13	C18	53.4°	22.9°
C8	C14	C15	H14	110.4°	122.6°
C8	C14	C15	C16	157.9°	156.6°
C14	C8	C7	H7	10.2°	0.1°
C8	C14	C15	H15	37.9°	38.3°
C8	C14	C15	H15A	80.2°	85.1°
C12	C13	C14	C17	122.3°	119.3°
C12	C13	C14	C18	112.6°	121.4°
C12	C13	C17	C18	125.5°	121.4°
C12	C13	C14	C15	170.4°	142.9°
C12	C13	C17	C16	160.7°	119.3°
C12	C13	C17	C9	44.6°	0.1°
C13	C12	H12	H12A	120.0°	120.0°
C13	C12	H12	H12B	120.0°	120.0°
C13	C12	H12A	H12B	120.0°	120.0°
C12	C13	C14	H14	52.0°	24.1°
C12	C13	C18	H18	112.4°	59.3°
C12	C13	C18	H18A	127.5°	179.3°
C12	C13	C18	H18B	7.5°	60.7°
C14	C13	C17	C18	121.1°	119.3°
C13	C14	C15	H14	124.0°	118.7°
C13	C14	C15	C16	32.3°	38.0°
C14	C13	C17	C16	47.3°	0.0°
C14	C13	C17	C9	68.8°	119.3°
C13	C14	C8	H8	65.6°	60.0°
C14	C13	C12	H12	25.5°	61.4°
C14	C13	C12	H12A	94.5°	178.5°
C14	C13	C12	H12B	145.5°	58.6°
C13	C14	C15	H15	87.7°	80.3°
C13	C14	C15	H15A	154.1°	156.3°
C14	C13	C18	H18	2.2°	62.1°
C14	C13	C18	H18A	117.8°	57.9°
C14	C13	C18	H18B	122.2°	177.9°
C17	C13	C14	C15	48.2°	23.6°
C13	C17	C16	C15	28.3°	23.6°
C13	C17	C16	C9	118.3°	119.3°
C13	C17	C20	H20	176.8°	60.0°
C13	C17	C20	H20A	50.7°	60.0°
C17	C13	C12	H12	82.8°	178.6°
C17	C13	C12	H12A	157.2°	61.3°
C17	C13	C12	H12B	37.2°	58.6°
C17	C13	C14	H14	70.3°	95.2°
C13	C17	C16	H16	91.6°	142.3°
C13	C17	C16	H16A	149.9°	95.1°
C17	C13	C18	H18	115.1°	179.2°
C17	C13	C18	H18A	4.9°	59.3°
C17	C13	C18	H18B	124.9°	60.8°
C13	C17	C9	H9	128.5°	179.3°
C13	C17	C9	H9A	8.4°	59.3°
C13	C17	C9	H9B	111.6°	60.7°
C18	C13	C14	C15	77.0°	95.7°
C18	C13	C17	C16	73.8°	119.3°
C18	C13	C17	C9	170.1°	121.4°
C18	C13	C12	H12	144.5°	60.0°
C18	C13	C12	H12A	24.5°	60.1°
C18	C13	C12	H12B	95.5°	180.0°
C18	C13	C14	H14	164.5°	145.5°
C13	C18	H18	H18A	120.0°	119.9°
C13	C18	H18	H18B	120.0°	120.0°
C13	C18	H18A	H18B	120.0°	120.0°
C14	C15	C16	H15	120.0°	118.3°
C14	C15	C16	H15A	121.8°	118.3°
C14	C15	C16	C17	2.8°	38.0°
C15	C14	C8	H8	173.9°	54.8°
C14	C15	H15	H15A	122.0°	123.4°
C14	C15	C16	H16	122.8°	156.6°
C14	C15	C16	H16A	118.8°	80.7°
C15	C16	C17	H16	120.0°	118.7°
C15	C16	C17	H16A	121.5°	118.7°
C15	C16	C17	C9	90.0°	142.9°
C16	C15	C14	H14	91.7°	80.8°
C16	C15	H15	H15A	122.0°	123.3°
C15	C16	H16	H16A	121.6°	122.7°
C16	C17	C20	H20	65.3°	57.2°
C16	C17	C20	H20A	60.8°	177.2°
C17	C16	C15	H15	117.2°	80.4°
C17	C16	C15	H15A	124.6°	156.3°
C17	C16	H16	H16A	121.7°	122.6°
C16	C17	C9	H9	14.5°	62.1°
C16	C17	C9	H9A	105.5°	57.9°
C16	C17	C9	H9B	134.4°	177.9°
C9	C17	C20	H20	50.6°	178.6°
C9	C17	C20	H20A	176.6°	61.3°
C9	C17	C16	H16	150.0°	98.4°
C9	C17	C16	H16A	31.5°	24.2°
C17	C9	H9	H9A	120.0°	120.0°
C17	C9	H9	H9B	120.0°	120.0°
C17	C9	H9A	H9B	120.0°	120.0°
H20	C20	C22	H22	54.1°	60.0°
H20	C20	C22	H22A	178.0°	180.0°
H20A	C20	C22	H22	179.9°	179.9°
H20A	C20	C22	H22A	55.9°	60.0°
HO2	O2	C3	H3	146.5°	60.0°
H1	C1	C2	H2	54.7°	63.5°
H1	C1	C2	H2A	175.7°	56.3°
H1	C1	C10	H10	171.3°	65.7°
H1	C1	C10	H10A	48.1°	54.9°
H1	C1	O1	HO1	171.9°	60.0°
H2	C2	C3	H3	65.6°	176.5°
H2A	C2	C3	H3	55.5°	63.7°
H3	C3	C4	H4	65.6°	174.9°
H3	C3	C4	H4A	56.0°	54.3°
H6	C6	C7	H7	136.5°	174.8°
H7	C7	C8	H8	169.8°	180.0°
H8	C8	C14	H14	57.4°	177.5°
H12	C12	H12A	H12B	120.0°	120.0°
H14	C14	C15	H15	148.3°	160.9°
H14	C14	C15	H15A	30.2°	37.5°
H15	C15	C16	H16	2.8°	38.2°
H15	C15	C16	H16A	121.2°	161.0°
H15A	C15	C16	H16	115.4°	85.1°
H15A	C15	C16	H16A	3.1°	37.6°
H18	C18	H18A	H18B	120.0°	120.1°
H9	C9	H9A	H9B	120.0°	120.0°

Definition date:	2008-07-14
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	3DR1