PRD_002473

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.53Å
C1	O4	sing	1.43Å	1.41Å
C1	H1	sing	1.09Å	1.10Å
C2	C3	sing	1.53Å	1.53Å
C2	O1	sing	1.43Å	1.41Å
C2	H2	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.51Å
C3	O2	sing	1.43Å	1.43Å
C3	H3	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.52Å
C4	O3	sing	1.43Å	1.42Å
C4	H4	sing	1.09Å	1.10Å
C5	C6	sing	1.53Å	1.50Å
C5	O4	sing	1.43Å	1.44Å
C5	H5	sing	1.09Å	1.10Å
C6	O5	sing	1.43Å	1.41Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
O1	H8	sing	0.97Å	0.95Å
O2	H9	sing	0.97Å	0.95Å
O3	H10	sing	0.97Å	0.95Å
O5	H11	sing	0.97Å	0.95Å
C7	C8	sing	1.53Å	1.52Å
C7	O6	sing	1.43Å	1.44Å
C7	H12	sing	1.09Å	1.10Å
C7	H13	sing	1.09Å	1.10Å
C8	C9	sing	1.54Å	1.54Å
C8	O7	sing	1.43Å	1.40Å
C8	O9	sing	1.44Å	1.43Å
C9	C10	sing	1.55Å	1.52Å
C9	O8	sing	1.43Å	1.42Å
C9	H14	sing	1.09Å	1.10Å
C10	C11	sing	1.55Å	1.53Å
C10	H15	sing	1.09Å	1.10Å
C11	C12	sing	1.53Å	1.52Å
C11	O9	sing	1.44Å	1.45Å
C11	H16	sing	1.09Å	1.10Å
C12	O10	sing	1.43Å	1.43Å
C12	H17	sing	1.09Å	1.10Å
C12	H18	sing	1.09Å	1.10Å
O6	H19	sing	0.97Å	0.95Å
O8	H20	sing	0.97Å	0.95Å
O10	H21	sing	0.97Å	0.95Å
O18	C17	sing	1.43Å	1.36Å
C16	O17	sing	1.43Å	1.46Å
C16	C15	sing	1.53Å	1.48Å
O17	C17	sing	1.43Å	1.45Å
C17	C13	sing	1.53Å	1.56Å
C15	C14	sing	1.53Å	1.52Å
C15	O16	sing	1.43Å	1.40Å
C14	C13	sing	1.53Å	1.56Å
C14	O15	sing	1.43Å	1.42Å
C13	O14	sing	1.43Å	1.42Å
O14	P1	sing	1.61Å	1.59Å
O12	P1	doub	1.48Å	1.47Å
P1	O13	sing	1.61Å	1.61Å
P1	O11	sing	1.61Å	1.50Å
O11	H22	sing	0.97Å	0.95Å
C13	H23	sing	1.09Å	1.10Å
C14	H24	sing	1.09Å	1.10Å
O15	H25	sing	0.97Å	0.95Å
C15	H26	sing	1.09Å	1.10Å
O16	H27	sing	0.97Å	0.95Å
C16	H28	sing	1.09Å	1.10Å
C16	H29	sing	1.09Å	1.10Å
C17	H30	sing	1.09Å	1.10Å
O18	H31	sing	0.97Å	0.95Å
C1	O7	sing	1.43Å	1.46Å
C10	O13	sing	1.43Å	1.44Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O4	108.7°	109.4°
C2	C1	H1	106.9°	109.5°
C1	C2	C3	109.2°	109.1°
C1	C2	O1	107.7°	109.5°
C1	C2	H2	108.3°	109.5°
C2	C1	O7	111.3°	109.4°
O4	C1	H1	108.4°	109.5°
C1	O4	C5	116.3°	114.1°
O4	C1	O7	113.6°	109.5°
H1	C1	O7	107.7°	109.5°
C3	C2	O1	113.3°	109.6°
C3	C2	H2	108.3°	109.5°
C2	C3	C4	108.9°	109.0°
C2	C3	O2	113.5°	109.5°
C2	C3	H3	108.0°	109.5°
O1	C2	H2	109.9°	109.6°
C2	O1	H8	109.5°	114.0°
C4	C3	O2	108.9°	109.5°
C4	C3	H3	108.1°	109.6°
C3	C4	C5	109.8°	109.1°
C3	C4	O3	112.2°	109.5°
C3	C4	H4	108.6°	109.5°
O2	C3	H3	109.2°	109.6°
C3	O2	H9	109.5°	114.0°
C5	C4	O3	107.7°	109.6°
C5	C4	H4	108.5°	109.5°
C4	C5	C6	112.3°	109.5°
C4	C5	O4	110.1°	109.4°
C4	C5	H5	109.1°	109.5°
O3	C4	H4	109.9°	109.6°
C4	O3	H10	109.5°	114.0°
C6	C5	O4	105.8°	109.5°
C6	C5	H5	109.3°	109.5°
C5	C6	O5	112.4°	109.5°
C5	C6	H6	108.7°	109.5°
C5	C6	H7	108.7°	109.5°
O4	C5	H5	110.2°	109.5°
O5	C6	H6	108.7°	109.5°
O5	C6	H7	108.7°	109.5°
C6	O5	H11	109.5°	114.0°
H6	C6	H7	109.5°	109.4°
C8	C7	O6	111.8°	109.5°
C8	C7	H12	108.9°	109.5°
C8	C7	H13	108.9°	109.5°
C7	C8	C9	114.3°	109.9°
C7	C8	O7	108.7°	109.9°
C7	C8	O9	110.3°	109.9°
O6	C7	H12	108.9°	109.5°
O6	C7	H13	108.9°	109.5°
C7	O6	H19	109.5°	114.0°
H12	C7	H13	109.5°	109.5°
C9	C8	O7	111.5°	109.8°
C9	C8	O9	104.0°	107.3°
C8	C9	C10	101.3°	104.2°
C8	C9	O8	110.6°	110.5°
C8	C9	H14	109.7°	110.5°
O7	C8	O9	107.7°	110.0°
C8	O7	C1	125.2°	114.0°
C8	O9	C11	109.8°	107.0°
C10	C9	O8	113.1°	110.5°
C10	C9	H14	110.1°	110.4°
C9	C10	C11	100.6°	102.1°
C9	C10	H15	112.2°	110.9°
C9	C10	O13	106.1°	110.9°
O8	C9	H14	111.5°	110.5°
C9	O8	H20	109.5°	114.0°
C11	C10	H15	112.0°	110.9°
C10	C11	C12	113.0°	110.6°
C10	C11	O9	105.6°	103.5°
C10	C11	H16	108.3°	110.6°
C11	C10	O13	111.6°	110.9°
H15	C10	O13	113.5°	110.9°
C12	C11	O9	112.1°	110.6°
C12	C11	H16	108.5°	110.5°
C11	C12	O10	111.6°	109.5°
C11	C12	H17	109.0°	109.4°
C11	C12	H18	109.0°	109.5°
O9	C11	H16	109.3°	110.7°
O10	C12	H17	108.9°	109.5°
O10	C12	H18	108.9°	109.5°
C12	O10	H21	109.5°	113.9°
H17	C12	H18	109.4°	109.5°
O18	C17	O17	116.9°	109.5°
O18	C17	C13	109.5°	109.6°
O18	C17	H30	107.9°	109.5°
C17	O18	H31	109.5°	114.0°
O17	C16	C15	112.6°	109.4°
C16	O17	C17	113.3°	114.1°
O17	C16	H28	108.7°	109.4°
O17	C16	H29	108.7°	109.5°
C16	C15	C14	110.3°	109.1°
C16	C15	O16	109.3°	109.5°
C16	C15	H26	109.3°	109.6°
C15	C16	H28	108.7°	109.5°
C15	C16	H29	108.7°	109.5°
O17	C17	C13	109.6°	109.4°
O17	C17	H30	106.8°	109.5°
C17	C13	C14	108.1°	109.2°
C17	C13	O14	103.6°	109.5°
C17	C13	H23	111.4°	109.5°
C13	C17	H30	105.6°	109.5°
C14	C15	O16	108.5°	109.5°
C15	C14	C13	110.8°	109.0°
C15	C14	O15	110.3°	109.6°
C15	C14	H24	108.9°	109.6°
C14	C15	H26	108.8°	109.5°
O16	C15	H26	110.4°	109.6°
C15	O16	H27	109.5°	114.0°
C13	C14	O15	108.2°	109.6°
C14	C13	O14	108.6°	109.5°
C14	C13	H23	111.3°	109.5°
C13	C14	H24	108.3°	109.6°
O15	C14	H24	110.3°	109.5°
C14	O15	H25	109.5°	114.0°
C13	O14	P1	127.1°	123.1°
O14	C13	H23	113.5°	109.5°
O14	P1	O12	109.4°	109.4°
O14	P1	O13	107.1°	109.5°
O14	P1	O11	104.9°	109.4°
O12	P1	O13	97.6°	109.5°
O12	P1	O11	123.1°	109.5°
O13	P1	O11	113.9°	109.5°
P1	O13	C10	120.9°	123.0°
P1	O11	H22	109.5°	114.0°
H28	C16	H29	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O4	H1	115.9°	120.0°
C2	C1	O4	O7	124.4°	119.9°
C2	C1	H1	O7	119.7°	120.0°
C1	C2	C3	O1	120.1°	119.9°
C1	C2	C3	H2	117.8°	119.9°
C1	C2	O1	H2	117.8°	120.1°
C1	C2	C3	C4	59.3°	57.0°
C1	C2	C3	O2	179.2°	176.8°
C1	C2	C3	H3	57.9°	62.9°
C2	C1	O4	C5	58.7°	61.1°
C1	C2	O1	H8	180.0°	60.0°
C2	C1	O7	C8	136.7°	170.2°
O4	C1	H1	O7	123.3°	120.1°
O4	C1	C2	C3	58.3°	57.6°
O4	C1	C2	O1	178.3°	177.5°
O4	C1	C2	H2	59.5°	62.3°
C1	O4	C5	C4	56.9°	61.2°
C1	O4	C5	C6	178.5°	178.8°
C1	O4	C5	H5	63.5°	58.8°
O4	C1	O7	C8	100.4°	69.9°
H1	C1	C2	C3	175.1°	177.6°
H1	C1	C2	O1	61.5°	62.5°
H1	C1	C2	H2	57.3°	57.7°
H1	C1	O4	C5	174.6°	178.9°
H1	C1	O7	C8	19.7°	50.2°
C3	C2	O1	H2	121.3°	120.2°
C2	C3	C4	O2	124.3°	119.8°
C2	C3	C4	H3	117.1°	119.9°
C2	C3	O2	H3	120.6°	120.2°
C2	C3	C4	C5	57.1°	57.0°
C2	C3	C4	O3	176.8°	176.9°
C2	C3	C4	H4	61.5°	62.9°
C3	C2	O1	H8	59.1°	179.7°
C2	C3	O2	H9	180.0°	60.0°
C3	C2	C1	O7	67.5°	62.4°
O1	C2	C3	C4	179.4°	176.9°
O1	C2	C3	O2	59.1°	63.2°
O1	C2	C3	H3	62.2°	57.0°
O1	C2	C1	O7	55.9°	57.6°
H2	C2	C3	C4	58.5°	62.9°
H2	C2	C3	O2	63.1°	57.0°
H2	C2	C3	H3	175.7°	177.2°
H2	C2	O1	H8	62.2°	60.1°
H2	C2	C1	O7	174.7°	177.7°
C4	C3	O2	H3	117.9°	120.3°
C3	C4	C5	O3	122.4°	119.9°
C3	C4	C5	H4	118.6°	119.9°
C3	C4	O3	H4	121.0°	120.2°
C3	C4	C5	C6	171.5°	177.6°
C3	C4	C5	O4	53.9°	57.6°
C3	C4	C5	H5	67.1°	62.4°
C4	C3	O2	H9	58.5°	179.5°
C3	C4	O3	H10	180.0°	60.0°
O2	C3	C4	C5	178.7°	176.8°
O2	C3	C4	O3	58.9°	63.2°
O2	C3	C4	H4	62.8°	56.9°
H3	C3	C4	C5	60.0°	62.9°
H3	C3	C4	O3	59.7°	57.0°
H3	C3	C4	H4	178.6°	177.2°
H3	C3	O2	H9	59.5°	60.2°
C5	C4	O3	H4	118.1°	120.2°
C4	C5	C6	O4	120.1°	120.0°
C4	C5	C6	H5	121.2°	120.0°
C4	C5	O4	H5	120.4°	120.0°
C4	C5	C6	O5	56.1°	175.0°
C4	C5	C6	H6	176.6°	55.0°
C4	C5	C6	H7	64.3°	65.0°
C5	C4	O3	H10	59.1°	179.7°
O3	C4	C5	C6	66.0°	62.5°
O3	C4	C5	O4	176.4°	177.5°
O3	C4	C5	H5	55.3°	57.5°
H4	C4	C5	C6	52.9°	57.7°
H4	C4	C5	O4	64.7°	62.3°
H4	C4	C5	H5	174.2°	177.7°
H4	C4	O3	H10	59.0°	60.1°
C6	C5	O4	H5	118.0°	120.0°
C5	C6	O5	H6	120.5°	120.0°
C5	C6	O5	H7	120.4°	120.0°
C5	C6	H6	H7	118.7°	120.0°
C5	C6	O5	H11	180.0°	180.0°
O4	C5	C6	O5	64.1°	65.1°
O4	C5	C6	H6	56.4°	174.9°
O4	C5	C6	H7	175.5°	55.0°
C5	O4	C1	O7	65.7°	58.8°
H5	C5	C6	O5	177.3°	55.0°
H5	C5	C6	H6	62.2°	65.0°
H5	C5	C6	H7	56.9°	175.0°
O5	C6	H6	H7	118.6°	120.0°
H6	C6	O5	H11	59.5°	60.0°
H7	C6	O5	H11	59.5°	60.0°
C8	C7	O6	H12	120.3°	120.0°
C8	C7	O6	H13	120.3°	120.0°
C8	C7	H12	H13	118.9°	120.0°
C7	C8	C9	O7	123.8°	121.0°
C7	C8	C9	O9	120.4°	119.4°
C7	C8	O7	O9	119.5°	121.1°
C7	C8	C9	C10	158.2°	117.4°
C7	C8	C9	O8	81.6°	123.9°
C7	C8	C9	H14	41.8°	1.2°
C7	C8	O9	C11	141.1°	92.9°
C8	C7	O6	H19	180.0°	180.0°
C7	C8	O7	C1	73.4°	54.6°
O6	C7	H12	H13	119.0°	120.0°
O6	C7	C8	C9	81.9°	172.3°
O6	C7	C8	O7	43.5°	66.7°
O6	C7	C8	O9	161.4°	54.5°
H12	C7	C8	C9	38.5°	67.7°
H12	C7	C8	O7	163.8°	53.2°
H12	C7	C8	O9	78.3°	174.5°
H12	C7	O6	H19	59.7°	60.0°
H13	C7	C8	C9	157.8°	52.3°
H13	C7	C8	O7	76.9°	173.2°
H13	C7	C8	O9	41.0°	65.5°
H13	C7	O6	H19	59.6°	60.0°
C9	C8	O7	O9	113.5°	117.9°
C8	C9	C10	O8	118.5°	118.7°
C8	C9	C10	H14	116.1°	118.7°
C8	C9	O8	H14	122.4°	122.7°
C8	C9	C10	C11	41.8°	20.8°
C8	C9	C10	H15	77.3°	97.4°
C9	C8	O9	C11	18.1°	26.5°
C8	C9	O8	H20	180.0°	180.0°
C9	C8	O7	C1	159.7°	175.6°
C8	C9	C10	O13	158.2°	139.1°
O7	C8	C9	C10	77.9°	121.6°
O7	C8	C9	O8	42.3°	2.9°
O7	C8	C9	H14	165.7°	119.8°
O7	C8	O9	C11	100.4°	146.0°
O9	C8	C9	C10	37.9°	2.0°
O9	C8	C9	O8	158.1°	116.7°
O9	C8	C9	H14	78.5°	120.6°
C8	O9	C11	C10	8.7°	40.0°
C8	O9	C11	C12	132.2°	158.6°
C8	O9	C11	H16	107.6°	78.5°
O9	C8	O7	C1	46.2°	66.5°
C10	C9	O8	H14	124.7°	122.5°
C9	C10	C11	H15	119.3°	118.1°
C9	C10	C11	O13	112.2°	118.2°
C9	C10	H15	O13	120.3°	123.6°
C9	C10	C11	C12	154.9°	155.5°
C9	C10	C11	O9	32.1°	37.0°
C9	C10	C11	H16	84.9°	81.7°
C10	C9	O8	H20	67.1°	65.2°
C9	C10	O13	P1	122.6°	120.0°
O8	C9	C10	C11	160.3°	139.6°
O8	C9	C10	H15	41.1°	21.4°
O8	C9	C10	O13	83.3°	102.2°
H14	C9	C10	C11	74.3°	97.8°
H14	C9	C10	H15	166.5°	144.0°
H14	C9	O8	H20	57.6°	57.4°
H14	C9	C10	O13	42.1°	20.4°
C11	C10	H15	O13	127.5°	123.7°
C10	C11	C12	O9	119.2°	114.1°
C10	C11	C12	H16	120.0°	122.9°
C10	C11	O9	H16	116.3°	118.6°
C10	C11	C12	O10	169.4°	175.0°
C10	C11	C12	H17	70.3°	55.0°
C10	C11	C12	H18	49.1°	65.0°
C11	C10	O13	P1	128.8°	127.3°
H15	C10	C11	C12	35.6°	37.4°
H15	C10	C11	O9	87.3°	81.2°
H15	C10	C11	H16	155.7°	160.2°
H15	C10	O13	P1	1.1°	3.6°
C12	C11	O9	H16	120.3°	122.9°
C11	C12	O10	H17	120.3°	120.0°
C11	C12	O10	H18	120.3°	120.0°
C11	C12	H17	H18	119.0°	120.0°
C11	C12	O10	H21	180.0°	180.0°
C12	C11	C10	O13	92.9°	86.3°
O9	C11	C12	O10	50.2°	70.9°
O9	C11	C12	H17	170.5°	169.1°
O9	C11	C12	H18	70.2°	49.1°
O9	C11	C10	O13	144.3°	155.1°
H16	C11	C12	O10	70.6°	52.1°
H16	C11	C12	H17	49.8°	67.9°
H16	C11	C12	H18	169.1°	172.1°
H16	C11	C10	O13	27.3°	36.5°
O10	C12	H17	H18	119.0°	120.0°
H17	C12	O10	H21	59.6°	60.0°
H18	C12	O10	H21	59.7°	60.0°
O18	C17	O17	C16	66.1°	178.8°
O18	C17	O17	C13	125.2°	120.0°
O18	C17	O17	H30	120.9°	120.0°
O18	C17	C13	H30	115.9°	120.1°
O18	C17	C13	C14	72.6°	177.6°
O18	C17	C13	O14	42.5°	57.6°
O18	C17	C13	H23	164.9°	62.5°
O17	C16	C15	H28	120.4°	119.9°
O17	C16	C15	H29	120.5°	120.1°
C16	O17	C17	C13	59.2°	61.1°
O17	C16	C15	C14	54.9°	57.7°
O17	C16	C15	O16	64.4°	177.5°
O17	C16	C15	H26	174.6°	62.2°
O17	C16	H28	H29	118.6°	120.0°
C16	O17	C17	H30	173.0°	58.9°
C15	C16	O17	C17	58.7°	61.2°
C16	C15	C14	O16	119.8°	119.9°
C16	C15	C14	H26	120.0°	120.0°
C16	C15	O16	H26	120.4°	120.3°
C16	C15	C14	C13	54.8°	57.0°
C16	C15	C14	O15	174.6°	62.9°
C16	C15	C14	H24	64.2°	176.9°
C16	C15	O16	H27	180.0°	60.3°
C15	C16	H28	H29	118.6°	120.0°
O17	C17	C13	H30	114.7°	120.0°
O17	C17	C13	C14	56.9°	57.6°
O17	C17	C13	O14	171.9°	62.4°
O17	C17	C13	H23	65.7°	177.5°
C17	O17	C16	H28	179.2°	178.9°
C17	O17	C16	H29	61.8°	58.9°
O17	C17	O18	H31	180.0°	60.0°
C17	C13	C14	C15	55.6°	57.1°
C17	C13	C14	O14	111.7°	120.0°
C17	C13	C14	H23	122.6°	119.9°
C17	C13	C14	O15	176.6°	62.9°
C17	C13	O14	H23	120.9°	120.1°
C17	C13	O14	P1	123.9°	120.1°
C17	C13	C14	H24	63.7°	177.0°
C13	C17	O18	H31	54.7°	179.9°
C14	C15	O16	H26	119.2°	120.1°
C15	C14	C13	O15	121.0°	119.9°
C15	C14	C13	H24	119.3°	119.9°
C15	C14	O15	H24	120.3°	120.2°
C15	C14	C13	O14	167.3°	62.9°
C15	C14	C13	H23	67.0°	176.9°
C15	C14	O15	H25	180.0°	60.4°
C14	C15	O16	H27	59.6°	180.0°
C14	C15	C16	H28	175.4°	177.6°
C14	C15	C16	H29	65.5°	62.4°
O16	C15	C14	C13	65.0°	176.9°
O16	C15	C14	O15	54.8°	57.0°
O16	C15	C14	H24	176.0°	63.2°
O16	C15	C16	H28	56.1°	62.5°
O16	C15	C16	H29	175.1°	57.4°
C13	C14	O15	H24	118.4°	120.2°
C14	C13	O14	H23	124.4°	120.2°
C14	C13	O14	P1	121.4°	120.1°
C13	C14	O15	H25	58.7°	180.0°
C13	C14	C15	H26	174.7°	62.9°
C14	C13	C17	H30	171.5°	62.4°
O15	C14	C13	O14	71.6°	177.2°
O15	C14	C13	H23	54.1°	57.0°
O15	C14	C15	H26	65.5°	177.1°
C13	O14	P1	O12	28.7°	55.0°
C13	O14	P1	O13	76.1°	175.0°
C13	O14	P1	O11	162.5°	65.0°
O14	C13	C14	H24	48.0°	57.0°
O14	C13	C17	H30	73.4°	177.7°
O14	P1	O12	O13	111.2°	120.0°
O14	P1	O12	O11	123.7°	119.9°
O14	P1	O13	O11	115.5°	120.0°
O14	P1	O11	H22	125.7°	60.0°
P1	O14	C13	H23	3.0°	0.0°
O14	P1	O13	C10	98.2°	175.0°
O12	P1	O13	O11	131.5°	120.0°
O12	P1	O11	H22	0.0°	180.0°
O12	P1	O13	C10	148.8°	55.0°
O13	P1	O11	H22	117.5°	60.0°
O11	P1	O13	C10	17.3°	65.0°
H23	C13	C14	H24	173.7°	63.1°
H23	C13	C17	H30	49.0°	57.6°
H24	C14	O15	H25	59.7°	59.8°
H24	C14	C15	H26	55.7°	57.0°
H26	C15	O16	H27	59.7°	59.9°
H26	C15	C16	H28	65.0°	57.7°
H26	C15	C16	H29	54.1°	177.7°
H30	C17	O18	H31	59.7°	60.0°

Release date:	2024-01-24
Last modified:	2024-01-24
Processing site:	RCSB