PRD_002457

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.49Å
C1	O1	sing	1.43Å	16.12Å
C1	O4	sing	1.43Å	1.44Å
C1	H1	sing	1.09Å	1.10Å
C2	C3	sing	1.53Å	1.51Å
C2	F1	sing	1.40Å	1.43Å
C2	H2	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.51Å
C3	O2	sing	1.43Å	1.42Å
C3	H3	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.56Å
C4	O3	sing	1.43Å	1.47Å
C4	H4	sing	1.09Å	1.10Å
C5	C6	sing	1.53Å	1.51Å
C5	O4	sing	1.43Å	1.44Å
C5	H5	sing	1.09Å	1.10Å
C6	O5	sing	1.43Å	1.48Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
O1	H8	sing	0.97Å	0.00Å
O3	H9	sing	0.97Å	0.95Å
O5	H10	sing	0.97Å	0.95Å
C7	C8	sing	1.53Å	1.55Å
C7	C12	sing	1.53Å	1.51Å
C7	O6	sing	1.43Å	1.40Å
C7	H11	sing	1.09Å	1.10Å
C8	C9	sing	1.53Å	1.51Å
C8	O7	sing	1.43Å	1.43Å
C8	H12	sing	1.09Å	1.10Å
C9	C10	sing	1.53Å	1.54Å
C9	O8	sing	1.43Å	1.45Å
C9	H13	sing	1.09Å	1.10Å
C10	C11	sing	1.53Å	1.51Å
C10	O9	sing	1.43Å	1.46Å
C10	H14	sing	1.09Å	1.10Å
C11	O10	sing	1.43Å	1.45Å
C11	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.09Å	1.10Å
C12	O9	sing	1.43Å	1.42Å
C12	H17	sing	1.09Å	1.10Å
O6	H18	sing	0.97Å	0.95Å
O7	H19	sing	0.97Å	0.95Å
O10	H20	sing	0.97Å	0.95Å
C13	C14	sing	1.53Å	1.53Å
C13	C18	sing	1.53Å	1.54Å
C13	O11	sing	1.43Å	1.41Å
C13	H21	sing	1.09Å	1.10Å
C14	C15	sing	1.53Å	1.50Å
C14	O12	sing	1.43Å	1.42Å
C14	H22	sing	1.09Å	1.10Å
C15	C16	sing	1.53Å	1.54Å
C15	O13	sing	1.43Å	1.44Å
C15	H23	sing	1.09Å	1.10Å
C16	C17	sing	1.53Å	1.51Å
C16	O14	sing	1.43Å	1.44Å
C16	H24	sing	1.09Å	1.10Å
C17	O15	sing	1.43Å	1.42Å
C17	H25	sing	1.09Å	1.10Å
C17	H26	sing	1.09Å	1.10Å
C18	O14	sing	1.43Å	1.41Å
C18	H27	sing	1.09Å	1.10Å
O11	H28	sing	0.97Å	0.95Å
O12	H29	sing	0.97Å	0.95Å
O13	H30	sing	0.97Å	0.95Å
O15	H31	sing	0.97Å	0.95Å
O2	C12	sing	1.43Å	1.40Å
O8	C18	sing	1.43Å	1.36Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	88.0°	109.5°
C2	C1	O4	113.7°	109.4°
C2	C1	H1	97.0°	109.5°
C1	C2	C3	111.7°	109.2°
C1	C2	F1	108.6°	109.5°
C1	C2	H2	107.2°	109.5°
O1	C1	O4	155.6°	109.5°
O1	C1	H1	90.6°	109.5°
C1	O1	H8	90.0°	114.0°
O4	C1	H1	97.3°	109.4°
C1	O4	C5	112.7°	114.1°
C3	C2	F1	114.3°	109.5°
C3	C2	H2	106.9°	109.6°
C2	C3	C4	107.8°	109.1°
C2	C3	O2	110.2°	109.6°
C2	C3	H3	108.3°	109.5°
F1	C2	H2	107.9°	109.6°
C4	C3	O2	112.2°	109.5°
C4	C3	H3	108.5°	109.5°
C3	C4	C5	106.6°	109.2°
C3	C4	O3	107.9°	109.5°
C3	C4	H4	109.7°	109.5°
O2	C3	H3	109.6°	109.6°
C3	O2	C12	118.9°	114.0°
C5	C4	O3	113.2°	109.6°
C5	C4	H4	109.1°	109.5°
C4	C5	C6	116.9°	109.5°
C4	C5	O4	112.1°	109.4°
C4	C5	H5	106.3°	109.4°
O3	C4	H4	110.3°	109.6°
C4	O3	H9	109.5°	114.0°
C6	C5	O4	106.7°	109.5°
C6	C5	H5	106.8°	109.5°
C5	C6	O5	109.8°	109.4°
C5	C6	H6	109.4°	109.5°
C5	C6	H7	109.4°	109.4°
O4	C5	H5	107.6°	109.5°
O5	C6	H6	109.4°	109.5°
O5	C6	H7	109.4°	109.5°
C6	O5	H10	109.5°	114.0°
H6	C6	H7	109.5°	109.5°
C8	C7	C12	105.7°	109.1°
C8	C7	O6	113.5°	109.5°
C8	C7	H11	107.3°	109.5°
C7	C8	C9	112.6°	109.1°
C7	C8	O7	104.9°	109.5°
C7	C8	H12	107.9°	109.5°
C12	C7	O6	112.9°	109.5°
C12	C7	H11	107.9°	109.5°
C7	C12	O9	114.9°	109.4°
C7	C12	H17	108.8°	109.5°
C7	C12	O2	110.9°	109.4°
O6	C7	H11	109.3°	109.6°
C7	O6	H18	109.5°	113.9°
C9	C8	O7	113.6°	109.5°
C9	C8	H12	108.3°	109.6°
C8	C9	C10	111.9°	109.1°
C8	C9	O8	108.9°	109.5°
C8	C9	H13	108.4°	109.5°
O7	C8	H12	109.4°	109.6°
C8	O7	H19	109.5°	114.0°
C10	C9	O8	110.4°	109.5°
C10	C9	H13	108.0°	109.5°
C9	C10	C11	115.3°	109.5°
C9	C10	O9	107.5°	109.4°
C9	C10	H14	108.1°	109.5°
O8	C9	H13	109.1°	109.6°
C9	O8	C18	114.9°	114.0°
C11	C10	O9	108.2°	109.5°
C11	C10	H14	108.5°	109.5°
C10	C11	O10	110.7°	109.5°
C10	C11	H15	109.1°	109.5°
C10	C11	H16	109.2°	109.5°
O9	C10	H14	109.1°	109.5°
C10	O9	C12	111.5°	114.1°
O10	C11	H15	109.2°	109.5°
O10	C11	H16	109.1°	109.5°
C11	O10	H20	109.5°	114.0°
H15	C11	H16	109.5°	109.4°
O9	C12	H17	110.0°	109.5°
O9	C12	O2	102.0°	109.5°
H17	C12	O2	110.2°	109.5°
C14	C13	C18	110.3°	109.2°
C14	C13	O11	108.8°	109.5°
C14	C13	H21	109.2°	109.5°
C13	C14	C15	109.1°	109.0°
C13	C14	O12	105.3°	109.6°
C13	C14	H22	110.7°	109.5°
C18	C13	O11	108.9°	109.5°
C18	C13	H21	108.9°	109.6°
C13	C18	O14	106.7°	109.4°
C13	C18	H27	112.3°	109.5°
C13	C18	O8	106.7°	109.5°
O11	C13	H21	110.8°	109.5°
C13	O11	H28	109.5°	114.0°
C15	C14	O12	108.0°	109.5°
C15	C14	H22	111.2°	109.5°
C14	C15	C16	110.0°	109.2°
C14	C15	O13	108.2°	109.5°
C14	C15	H23	110.4°	109.5°
O12	C14	H22	112.3°	109.6°
C14	O12	H29	109.5°	114.0°
C16	C15	O13	107.0°	109.5°
C16	C15	H23	109.9°	109.5°
C15	C16	C17	111.1°	109.5°
C15	C16	O14	109.1°	109.4°
C15	C16	H24	107.9°	109.5°
O13	C15	H23	111.3°	109.6°
C15	O13	H30	109.5°	114.0°
C17	C16	O14	111.4°	109.4°
C17	C16	H24	108.2°	109.5°
C16	C17	O15	114.2°	109.5°
C16	C17	H25	108.2°	109.4°
C16	C17	H26	108.3°	109.5°
O14	C16	H24	109.1°	109.5°
C16	O14	C18	112.9°	114.1°
O15	C17	H25	108.3°	109.5°
O15	C17	H26	108.3°	109.5°
C17	O15	H31	109.5°	114.0°
H25	C17	H26	109.5°	109.5°
O14	C18	H27	114.4°	109.5°
O14	C18	O8	100.5°	109.4°
H27	C18	O8	115.3°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	O4	153.7°	120.0°
C2	C1	O1	H1	97.0°	120.0°
C2	C1	O4	H1	101.0°	119.9°
C1	C2	C3	F1	123.7°	119.9°
C1	C2	C3	H2	116.9°	119.9°
C1	C2	F1	H2	115.9°	120.2°
C1	C2	C3	C4	58.7°	57.0°
C1	C2	C3	O2	178.4°	176.9°
C1	C2	C3	H3	58.5°	62.9°
C2	C1	O4	C5	50.5°	61.2°
C2	C1	O1	H8	90.0°	180.0°
O1	C1	O4	H1	107.9°	120.0°
O1	C1	C2	C3	115.6°	62.4°
O1	C1	C2	F1	11.3°	57.5°
O1	C1	C2	H2	127.7°	177.7°
O1	C1	O4	C5	100.6°	58.8°
O4	C1	C2	C3	52.9°	57.7°
O4	C1	C2	F1	179.8°	177.5°
O4	C1	C2	H2	63.9°	62.3°
C1	O4	C5	C4	54.7°	61.2°
C1	O4	C5	C6	176.2°	178.8°
C1	O4	C5	H5	61.8°	58.8°
O4	C1	O1	H8	90.0°	60.0°
H1	C1	C2	C3	154.0°	177.6°
H1	C1	C2	F1	79.1°	62.6°
H1	C1	C2	H2	37.3°	57.6°
H1	C1	O4	C5	151.5°	178.9°
H1	C1	O1	H8	90.0°	60.0°
C3	C2	F1	H2	118.7°	120.2°
C2	C3	C4	O2	121.6°	119.9°
C2	C3	C4	H3	117.2°	119.8°
C2	C3	O2	H3	119.2°	120.2°
C2	C3	C4	C5	60.6°	56.9°
C2	C3	C4	O3	177.5°	176.9°
C2	C3	C4	H4	57.4°	62.9°
C2	C3	O2	C12	93.5°	90.0°
F1	C2	C3	C4	177.5°	176.9°
F1	C2	C3	O2	54.7°	63.3°
F1	C2	C3	H3	65.2°	57.0°
H2	C2	C3	C4	58.2°	62.9°
H2	C2	C3	O2	64.7°	56.9°
H2	C2	C3	H3	175.4°	177.2°
C4	C3	O2	H3	120.6°	120.2°
C3	C4	C5	O3	118.5°	119.9°
C3	C4	C5	H4	118.4°	119.8°
C3	C4	O3	H4	119.8°	120.1°
C3	C4	C5	C6	176.0°	177.6°
C3	C4	C5	O4	60.3°	57.6°
C3	C4	C5	H5	57.0°	62.4°
C3	C4	O3	H9	180.0°	180.0°
C4	C3	O2	C12	146.3°	150.4°
O2	C3	C4	C5	177.8°	176.8°
O2	C3	C4	O3	55.9°	63.2°
O2	C3	C4	H4	64.2°	57.0°
C3	O2	C12	C7	178.7°	175.0°
C3	O2	C12	O9	58.5°	65.1°
C3	O2	C12	H17	58.3°	55.0°
H3	C3	C4	C5	56.6°	62.9°
H3	C3	C4	O3	65.3°	57.0°
H3	C3	C4	H4	174.5°	177.2°
H3	C3	O2	C12	25.7°	30.2°
C5	C4	O3	H4	122.5°	120.2°
C4	C5	C6	O4	126.3°	120.0°
C4	C5	C6	H5	118.8°	119.9°
C4	C5	O4	H5	116.5°	120.0°
C4	C5	C6	O5	50.7°	175.0°
C4	C5	C6	H6	170.8°	54.9°
C4	C5	C6	H7	69.3°	65.1°
C5	C4	O3	H9	62.3°	60.3°
O3	C4	C5	C6	57.6°	62.5°
O3	C4	C5	O4	178.8°	177.5°
O3	C4	C5	H5	61.5°	57.5°
H4	C4	C5	C6	65.6°	57.8°
H4	C4	C5	O4	58.1°	62.3°
H4	C4	C5	H5	175.4°	177.7°
H4	C4	O3	H9	60.2°	59.8°
C6	C5	O4	H5	114.3°	120.0°
C5	C6	O5	H6	120.0°	120.0°
C5	C6	O5	H7	120.0°	119.9°
C5	C6	H6	H7	119.9°	120.0°
C5	C6	O5	H10	180.0°	180.0°
O4	C5	C6	O5	75.6°	65.0°
O4	C5	C6	H6	44.4°	174.9°
O4	C5	C6	H7	164.4°	54.9°
H5	C5	C6	O5	169.5°	55.0°
H5	C5	C6	H6	70.5°	65.0°
H5	C5	C6	H7	49.4°	175.0°
O5	C6	H6	H7	119.9°	120.0°
H6	C6	O5	H10	60.0°	60.0°
H7	C6	O5	H10	60.0°	60.0°
C8	C7	C12	O6	124.6°	119.9°
C8	C7	C12	H11	114.6°	119.9°
C8	C7	O6	H11	119.8°	120.2°
C7	C8	C9	O7	119.0°	119.8°
C7	C8	C9	H12	119.2°	119.9°
C7	C8	O7	H12	115.5°	120.2°
C7	C8	C9	C10	53.3°	57.0°
C7	C8	C9	O8	175.6°	176.9°
C7	C8	C9	H13	65.8°	62.9°
C8	C7	C12	O9	57.2°	57.6°
C8	C7	C12	H17	66.5°	62.4°
C8	C7	O6	H18	180.0°	180.0°
C7	C8	O7	H19	180.0°	60.0°
C8	C7	C12	O2	172.1°	177.6°
C12	C7	O6	H11	120.0°	120.2°
C12	C7	C8	C9	50.7°	57.0°
C12	C7	C8	O7	174.7°	176.8°
C12	C7	C8	H12	68.7°	62.9°
C7	C12	O9	C10	65.2°	61.2°
C7	C12	O9	H17	123.1°	120.0°
C7	C12	O9	O2	120.0°	119.9°
C7	C12	H17	O2	121.7°	120.0°
C12	C7	O6	H18	59.8°	60.3°
O6	C7	C8	C9	174.9°	176.9°
O6	C7	C8	O7	61.1°	63.3°
O6	C7	C8	H12	55.5°	57.0°
O6	C7	C12	O9	178.3°	177.5°
O6	C7	C12	H17	58.0°	57.5°
O6	C7	C12	O2	63.3°	62.5°
H11	C7	C8	C9	64.2°	62.9°
H11	C7	C8	O7	59.8°	56.9°
H11	C7	C8	H12	176.4°	177.2°
H11	C7	C12	O9	57.4°	62.3°
H11	C7	C12	H17	178.9°	177.7°
H11	C7	O6	H18	60.2°	59.9°
H11	C7	C12	O2	57.6°	57.7°
C9	C8	O7	H12	121.2°	120.3°
C8	C9	C10	O8	121.5°	119.9°
C8	C9	C10	H13	119.2°	119.9°
C8	C9	O8	H13	118.2°	120.2°
C8	C9	C10	C11	175.8°	177.6°
C8	C9	C10	O9	55.1°	57.6°
C8	C9	C10	H14	62.6°	62.4°
C9	C8	O7	H19	56.7°	179.6°
C8	C9	O8	C18	128.5°	90.0°
O7	C8	C9	C10	172.3°	176.8°
O7	C8	C9	O8	65.4°	63.3°
O7	C8	C9	H13	53.3°	56.9°
H12	C8	C9	C10	65.9°	62.9°
H12	C8	C9	O8	56.5°	57.0°
H12	C8	C9	H13	175.1°	177.2°
H12	C8	O7	H19	64.5°	60.1°
C10	C9	O8	H13	118.6°	120.2°
C9	C10	C11	O9	120.3°	120.0°
C9	C10	C11	H14	121.4°	120.0°
C9	C10	O9	H14	117.0°	120.0°
C9	C10	C11	O10	59.3°	175.0°
C9	C10	C11	H15	179.4°	55.0°
C9	C10	C11	H16	60.9°	65.0°
C9	C10	O9	C12	59.8°	61.1°
C10	C9	O8	C18	108.3°	150.3°
O8	C9	C10	C11	62.7°	62.5°
O8	C9	C10	O9	176.6°	177.5°
O8	C9	C10	H14	58.9°	57.5°
C9	O8	C18	C13	163.8°	175.0°
C9	O8	C18	O14	85.1°	65.1°
C9	O8	C18	H27	38.4°	55.0°
H13	C9	C10	C11	56.5°	57.7°
H13	C9	C10	O9	64.2°	62.3°
H13	C9	C10	H14	178.2°	177.7°
H13	C9	O8	C18	10.3°	30.1°
C11	C10	O9	H14	117.9°	120.0°
C10	C11	O10	H15	120.2°	120.0°
C10	C11	O10	H16	120.2°	120.0°
C10	C11	H15	H16	119.5°	120.0°
C11	C10	O9	C12	175.0°	178.9°
C10	C11	O10	H20	180.0°	180.0°
O9	C10	C11	O10	61.1°	65.0°
O9	C10	C11	H15	59.1°	174.9°
O9	C10	C11	H16	178.8°	55.0°
C10	O9	C12	H17	57.9°	58.8°
C10	O9	C12	O2	174.8°	178.9°
H14	C10	C11	O10	179.3°	55.0°
H14	C10	C11	H15	59.2°	65.0°
H14	C10	C11	H16	60.5°	175.0°
H14	C10	O9	C12	57.2°	58.8°
O10	C11	H15	H16	119.4°	120.0°
H15	C11	O10	H20	59.9°	60.0°
H16	C11	O10	H20	59.8°	60.0°
O9	C12	H17	O2	111.7°	120.0°
C14	C13	C18	O11	119.3°	119.9°
C14	C13	C18	H21	119.8°	119.9°
C14	C13	O11	H21	120.0°	120.1°
C13	C14	C15	O12	113.9°	119.9°
C13	C14	C15	H22	122.4°	119.8°
C13	C14	O12	H22	120.6°	120.2°
C13	C14	C15	C16	54.3°	57.0°
C13	C14	C15	O13	170.9°	176.9°
C13	C14	C15	H23	67.1°	63.0°
C14	C13	C18	O14	59.9°	57.6°
C14	C13	C18	H27	66.2°	62.4°
C14	C13	O11	H28	180.0°	180.0°
C13	C14	O12	H29	180.0°	60.0°
C14	C13	C18	O8	166.6°	177.6°
C18	C13	O11	H21	119.8°	120.2°
C18	C13	C14	C15	56.4°	57.0°
C18	C13	C14	O12	172.1°	176.9°
C18	C13	C14	H22	66.2°	62.8°
C13	C18	O14	C16	64.6°	61.2°
C13	C18	O14	H27	124.8°	120.0°
C13	C18	O14	O8	111.1°	120.0°
C13	C18	H27	O8	122.5°	120.0°
C18	C13	O11	H28	59.7°	60.3°
O11	C13	C14	C15	175.8°	176.9°
O11	C13	C14	O12	68.5°	63.2°
O11	C13	C14	H22	53.1°	57.1°
O11	C13	C18	O14	179.1°	177.6°
O11	C13	C18	H27	53.1°	57.5°
O11	C13	C18	O8	74.1°	62.5°
H21	C13	C14	C15	63.3°	63.0°
H21	C13	C14	O12	52.4°	56.9°
H21	C13	C14	H22	174.1°	177.2°
H21	C13	C18	O14	60.0°	62.2°
H21	C13	C18	H27	174.0°	177.7°
H21	C13	O11	H28	60.0°	59.9°
H21	C13	C18	O8	46.7°	57.7°
C15	C14	O12	H22	122.9°	120.2°
C14	C15	C16	O13	117.3°	119.9°
C14	C15	C16	H23	121.7°	119.9°
C14	C15	O13	H23	121.5°	120.1°
C14	C15	C16	C17	179.9°	177.5°
C14	C15	C16	O14	56.9°	57.6°
C14	C15	C16	H24	61.4°	62.3°
C15	C14	O12	H29	63.6°	179.6°
C14	C15	O13	H30	180.0°	60.0°
O12	C14	C15	C16	168.3°	176.9°
O12	C14	C15	O13	75.2°	63.2°
O12	C14	C15	H23	46.9°	57.0°
H22	C14	C15	C16	68.1°	62.8°
H22	C14	C15	O13	48.5°	57.1°
H22	C14	C15	H23	170.5°	177.2°
H22	C14	O12	H29	59.4°	60.2°
C16	C15	O13	H23	120.1°	120.2°
C15	C16	C17	O14	121.8°	119.9°
C15	C16	C17	H24	118.2°	120.1°
C15	C16	O14	H24	117.6°	120.0°
C15	C16	C17	O15	65.3°	175.0°
C15	C16	C17	H25	174.0°	55.1°
C15	C16	C17	H26	55.4°	64.9°
C15	C16	O14	C18	64.1°	61.2°
C16	C15	O13	H30	61.5°	179.7°
O13	C15	C16	C17	62.5°	62.6°
O13	C15	C16	O14	174.3°	177.5°
O13	C15	C16	H24	55.9°	57.6°
H23	C15	C16	C17	58.4°	57.6°
H23	C15	C16	O14	64.8°	62.3°
H23	C15	C16	H24	176.9°	177.7°
H23	C15	O13	H30	58.5°	60.2°
C17	C16	O14	H24	119.4°	120.0°
C16	C17	O15	H25	120.7°	119.9°
C16	C17	O15	H26	120.7°	120.0°
C16	C17	H25	H26	117.8°	120.0°
C17	C16	O14	C18	172.9°	178.9°
C16	C17	O15	H31	180.0°	180.0°
O14	C16	C17	O15	56.5°	65.1°
O14	C16	C17	H25	64.2°	174.9°
O14	C16	C17	H26	177.2°	55.0°
C16	O14	C18	H27	60.1°	58.8°
C16	O14	C18	O8	175.7°	178.9°
H24	C16	C17	O15	176.5°	54.9°
H24	C16	C17	H25	55.8°	65.1°
H24	C16	C17	H26	62.8°	174.9°
H24	C16	O14	C18	53.5°	58.8°
O15	C17	H25	H26	117.8°	120.1°
H25	C17	O15	H31	59.3°	60.1°
H26	C17	O15	H31	59.3°	60.0°
O14	C18	H27	O8	115.8°	120.0°

Release date:	2021-05-19
Last modified:	2021-05-19
Processing site:	RCSB