PRD_002470

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.52Å
C1	O4	sing	1.43Å	1.41Å
C1	H1	sing	1.09Å	1.10Å
C2	C3	sing	1.53Å	1.52Å
C2	O1	sing	1.43Å	1.42Å
C2	H2	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.45Å
C3	O2	sing	1.43Å	1.45Å
C3	H3	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.52Å
C4	O3	sing	1.43Å	1.45Å
C4	H4	sing	1.09Å	1.10Å
C5	C6	sing	1.53Å	1.46Å
C5	O4	sing	1.43Å	1.52Å
C5	H5	sing	1.09Å	1.10Å
C6	O5	sing	1.43Å	1.39Å
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	1.40Å
C7	H12	sing	1.09Å	1.10Å
C7	H13	sing	1.09Å	1.10Å
C8	C9	sing	1.54Å	1.51Å
C8	O7	sing	1.43Å	1.47Å
C8	O10	sing	1.44Å	1.41Å
C9	C10	sing	1.55Å	1.40Å
C9	O8	sing	1.43Å	1.41Å
C9	H14	sing	1.09Å	1.10Å
C10	C11	sing	1.55Å	1.48Å
C10	O9	sing	1.43Å	1.43Å
C10	H15	sing	1.09Å	1.10Å
C11	C12	sing	1.53Å	1.49Å
C11	O10	sing	1.44Å	1.40Å
C11	H16	sing	1.09Å	1.10Å
C12	O11	sing	1.43Å	1.40Å
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
O11	H21	sing	0.97Å	0.95Å
C16	O17	sing	1.43Å	1.42Å
C16	C15	sing	1.53Å	1.52Å
O17	C17	sing	1.43Å	1.42Å
O18	C17	sing	1.43Å	1.37Å
C17	C13	sing	1.53Å	1.52Å
C15	O16	sing	1.43Å	1.45Å
C15	C14	sing	1.53Å	1.43Å
C14	C13	sing	1.53Å	1.45Å
C14	O15	sing	1.43Å	1.47Å
C13	O14	sing	1.43Å	1.45Å
O14	P1	sing	1.61Å	1.59Å
P1	O13	doub	1.48Å	1.50Å
P1	O12	sing	1.61Å	1.49Å
O12	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	1.42Å
O9	P1	sing	1.61Å	1.62Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O4	110.8°	109.4°
C2	C1	H1	107.2°	109.5°
C1	C2	C3	114.9°	109.2°
C1	C2	O1	112.2°	109.5°
C1	C2	H2	104.3°	109.5°
C2	C1	O7	112.1°	109.4°
O4	C1	H1	108.6°	109.5°
C1	O4	C5	116.8°	114.1°
O4	C1	O7	109.5°	109.4°
H1	C1	O7	108.5°	109.5°
C3	C2	O1	114.2°	109.5°
C3	C2	H2	104.4°	109.5°
C2	C3	C4	118.2°	109.0°
C2	C3	O2	111.8°	109.5°
C2	C3	H3	104.4°	109.6°
O1	C2	H2	105.4°	109.6°
C2	O1	H8	109.5°	114.0°
C4	C3	O2	110.9°	109.5°
C4	C3	H3	105.1°	109.5°
C3	C4	C5	118.3°	109.2°
C3	C4	O3	113.2°	109.5°
C3	C4	H4	101.2°	109.5°
O2	C3	H3	105.1°	109.6°
C3	O2	H9	109.5°	114.0°
C5	C4	O3	117.7°	109.5°
C5	C4	H4	100.8°	109.5°
C4	C5	C6	118.3°	109.5°
C4	C5	O4	112.5°	109.5°
C4	C5	H5	104.9°	109.5°
O3	C4	H4	101.3°	109.6°
C4	O3	H10	109.5°	114.0°
C6	C5	O4	109.6°	109.5°
C6	C5	H5	105.5°	109.4°
C5	C6	O5	119.0°	109.5°
C5	C6	H6	107.0°	109.4°
C5	C6	H7	107.0°	109.4°
O4	C5	H5	104.9°	109.5°
O5	C6	H6	107.1°	109.5°
O5	C6	H7	107.1°	109.5°
C6	O5	H11	109.5°	114.0°
H6	C6	H7	109.5°	109.5°
C8	C7	O6	117.1°	109.5°
C8	C7	H12	107.5°	109.5°
C8	C7	H13	107.5°	109.5°
C7	C8	C9	109.6°	109.9°
C7	C8	O7	109.9°	109.9°
C7	C8	O10	113.5°	109.9°
O6	C7	H12	107.5°	109.5°
O6	C7	H13	107.5°	109.4°
C7	O6	H19	109.5°	114.0°
H12	C7	H13	109.5°	109.5°
C9	C8	O7	106.2°	109.9°
C9	C8	O10	102.8°	107.3°
C8	C9	C10	103.4°	104.2°
C8	C9	O8	114.4°	110.5°
C8	C9	H14	107.7°	110.4°
O7	C8	O10	114.2°	110.0°
C8	O7	C1	120.7°	114.0°
C8	O10	C11	108.8°	107.0°
C10	C9	O8	112.8°	110.5°
C10	C9	H14	109.3°	110.5°
C9	C10	C11	103.1°	102.1°
C9	C10	O9	109.5°	110.9°
C9	C10	H15	112.6°	110.8°
O8	C9	H14	109.1°	110.5°
C9	O8	H20	109.5°	114.0°
C11	C10	O9	107.8°	111.0°
C11	C10	H15	111.3°	110.9°
C10	C11	C12	110.7°	110.6°
C10	C11	O10	106.7°	103.5°
C10	C11	H16	109.3°	110.6°
O9	C10	H15	112.0°	110.9°
C10	O9	P1	125.7°	123.0°
C12	C11	O10	110.5°	110.7°
C12	C11	H16	109.2°	110.6°
C11	C12	O11	114.1°	109.5°
C11	C12	H17	108.3°	109.5°
C11	C12	H18	108.3°	109.5°
O10	C11	H16	110.5°	110.7°
O11	C12	H17	108.3°	109.5°
O11	C12	H18	108.3°	109.4°
C12	O11	H21	109.5°	114.0°
H17	C12	H18	109.5°	109.5°
O17	C16	C15	111.1°	109.4°
C16	O17	C17	114.3°	114.1°
O17	C16	H28	109.0°	109.5°
O17	C16	H29	109.1°	109.5°
C16	C15	O16	105.5°	109.5°
C16	C15	C14	110.4°	109.1°
C16	C15	H26	109.0°	109.6°
C15	C16	H28	109.1°	109.5°
C15	C16	H29	109.0°	109.5°
O17	C17	O18	108.9°	109.5°
O17	C17	C13	113.0°	109.4°
O17	C17	H30	107.6°	109.5°
O18	C17	C13	112.5°	109.5°
O18	C17	H30	108.2°	109.5°
C17	O18	H31	109.5°	114.0°
C17	C13	C14	110.9°	109.2°
C17	C13	O14	109.0°	109.5°
C17	C13	H23	108.5°	109.5°
C13	C17	H30	106.4°	109.3°
O16	C15	C14	111.8°	109.5°
O16	C15	H26	109.9°	109.5°
C15	O16	H27	109.5°	114.0°
C15	C14	C13	116.3°	109.0°
C15	C14	O15	109.8°	109.5°
C15	C14	H24	106.1°	109.6°
C14	C15	H26	110.2°	109.5°
C13	C14	O15	112.2°	109.5°
C14	C13	O14	109.6°	109.5°
C14	C13	H23	109.5°	109.6°
C13	C14	H24	105.9°	109.6°
O15	C14	H24	105.7°	109.5°
C14	O15	H25	109.5°	114.0°
C13	O14	P1	126.2°	123.0°
O14	C13	H23	109.4°	109.5°
O14	P1	O13	112.1°	109.5°
O14	P1	O12	107.7°	109.5°
O14	P1	O9	107.2°	109.5°
O13	P1	O12	110.3°	109.5°
O13	P1	O9	108.0°	109.4°
P1	O12	H22	109.5°	114.0°
O12	P1	O9	111.6°	109.5°
H28	C16	H29	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O4	H1	117.5°	120.0°
C2	C1	O4	O7	124.2°	119.9°
C2	C1	H1	O7	121.3°	120.0°
C1	C2	C3	O1	131.8°	120.0°
C1	C2	C3	H2	113.6°	119.8°
C1	C2	O1	H2	112.9°	120.1°
C1	C2	C3	C4	6.1°	56.9°
C1	C2	C3	O2	136.6°	62.9°
C1	C2	C3	H3	110.2°	176.8°
C2	C1	O4	C5	59.6°	61.1°
C1	C2	O1	H8	180.0°	59.9°
C2	C1	O7	C8	136.4°	170.1°
O4	C1	H1	O7	119.0°	120.0°
O4	C1	C2	C3	38.2°	57.6°
O4	C1	C2	O1	170.9°	177.5°
O4	C1	C2	H2	75.5°	62.3°
C1	O4	C5	C4	34.0°	61.1°
C1	O4	C5	C6	167.8°	178.9°
C1	O4	C5	H5	79.4°	58.9°
O4	C1	O7	C8	100.2°	70.0°
H1	C1	C2	C3	156.5°	177.6°
H1	C1	C2	O1	70.7°	62.5°
H1	C1	C2	H2	42.9°	57.7°
H1	C1	O4	C5	177.1°	178.9°
H1	C1	O7	C8	18.2°	50.1°
C3	C2	O1	H2	114.0°	120.1°
C2	C3	C4	O2	131.0°	119.9°
C2	C3	C4	H3	115.9°	119.9°
C2	C3	O2	H3	112.7°	120.3°
C2	C3	C4	C5	32.0°	56.9°
C2	C3	C4	O3	175.6°	63.0°
C2	C3	C4	H4	76.8°	176.9°
C3	C2	O1	H8	47.0°	179.7°
C2	C3	O2	H9	180.0°	60.0°
C3	C2	C1	O7	84.5°	62.4°
O1	C2	C3	C4	125.7°	176.9°
O1	C2	C3	O2	4.9°	57.1°
O1	C2	C3	H3	118.0°	63.2°
O1	C2	C1	O7	48.2°	57.6°
H2	C2	C3	C4	119.7°	62.9°
H2	C2	C3	O2	109.8°	177.3°
H2	C2	C3	H3	3.4°	57.0°
H2	C2	O1	H8	67.1°	60.2°
H2	C2	C1	O7	161.8°	177.8°
C4	C3	O2	H3	113.1°	120.2°
C3	C4	C5	O3	142.0°	119.9°
C3	C4	C5	H4	109.1°	119.9°
C3	C4	O3	H4	107.6°	120.1°
C3	C4	C5	C6	116.4°	177.6°
C3	C4	C5	O4	13.1°	57.6°
C3	C4	C5	H5	126.5°	62.4°
C4	C3	O2	H9	45.8°	179.5°
C3	C4	O3	H10	180.0°	60.0°
O2	C3	C4	C5	163.0°	62.9°
O2	C3	C4	O3	53.4°	177.2°
O2	C3	C4	H4	54.2°	57.0°
H3	C3	C4	C5	83.9°	176.9°
H3	C3	C4	O3	59.7°	56.9°
H3	C3	C4	H4	167.3°	63.2°
H3	C3	O2	H9	67.3°	60.3°
C5	C4	O3	H4	108.6°	120.2°
C4	C5	C6	O4	130.8°	120.0°
C4	C5	C6	H5	116.8°	120.0°
C4	C5	O4	H5	113.4°	120.0°
C4	C5	C6	O5	87.0°	175.0°
C4	C5	C6	H6	151.6°	55.0°
C4	C5	C6	H7	34.3°	65.0°
C5	C4	O3	H10	36.2°	179.7°
O3	C4	C5	C6	25.6°	57.7°
O3	C4	C5	O4	155.1°	62.3°
O3	C4	C5	H5	91.5°	177.7°
H4	C4	C5	C6	134.5°	62.5°
H4	C4	C5	O4	96.0°	177.5°
H4	C4	C5	H5	17.4°	57.5°
H4	C4	O3	H10	72.5°	60.1°
C6	C5	O4	H5	112.8°	120.0°
C5	C6	O5	H6	121.3°	120.0°
C5	C6	O5	H7	121.3°	120.0°
C5	C6	H6	H7	115.7°	119.9°
C5	C6	O5	H11	180.0°	179.9°
O4	C5	C6	O5	43.7°	65.0°
O4	C5	C6	H6	77.6°	175.0°
O4	C5	C6	H7	165.1°	55.0°
C5	O4	C1	O7	64.6°	58.8°
H5	C5	C6	O5	156.2°	55.0°
H5	C5	C6	H6	34.8°	65.0°
H5	C5	C6	H7	82.5°	175.0°
O5	C6	H6	H7	115.7°	120.1°
H6	C6	O5	H11	58.7°	60.0°
H7	C6	O5	H11	58.7°	60.1°
C8	C7	O6	H12	121.1°	120.0°
C8	C7	O6	H13	121.1°	120.0°
C8	C7	H12	H13	116.6°	120.0°
C7	C8	C9	O7	118.7°	121.1°
C7	C8	C9	O10	121.0°	119.4°
C7	C8	O7	O10	128.9°	121.1°
C7	C8	C9	C10	157.8°	117.4°
C7	C8	C9	O8	79.2°	123.9°
C7	C8	C9	H14	42.2°	1.3°
C7	C8	O10	C11	138.8°	92.9°
C8	C7	O6	H19	180.0°	180.0°
C7	C8	O7	C1	80.6°	54.5°
O6	C7	H12	H13	116.5°	120.0°
O6	C7	C8	C9	87.1°	172.2°
O6	C7	C8	O7	29.3°	66.7°
O6	C7	C8	O10	158.6°	54.4°
H12	C7	C8	C9	34.0°	67.8°
H12	C7	C8	O7	150.4°	53.3°
H12	C7	C8	O10	80.3°	174.4°
H12	C7	O6	H19	58.9°	59.9°
H13	C7	C8	C9	151.8°	52.3°
H13	C7	C8	O7	91.8°	173.3°
H13	C7	C8	O10	37.5°	65.6°
H13	C7	O6	H19	58.9°	60.0°
C9	C8	O7	O10	112.5°	117.9°
C8	C9	C10	O8	124.1°	118.7°
C8	C9	C10	H14	114.5°	118.6°
C8	C9	O8	H14	120.6°	122.5°
C8	C9	C10	C11	37.6°	20.8°
C8	C9	C10	O9	152.2°	139.1°
C8	C9	C10	H15	82.5°	97.3°
C9	C8	O10	C11	20.5°	26.5°
C8	C9	O8	H20	180.0°	180.0°
C9	C8	O7	C1	160.9°	175.6°
O7	C8	C9	C10	83.4°	121.6°
O7	C8	C9	O8	39.6°	2.8°
O7	C8	C9	H14	161.0°	119.7°
O7	C8	O10	C11	94.1°	146.0°
O10	C8	C9	C10	36.8°	2.1°
O10	C8	C9	O8	159.8°	116.7°
O10	C8	C9	H14	78.8°	120.7°
C8	O10	C11	C10	2.1°	40.0°
C8	O10	C11	C12	122.4°	158.5°
C8	O10	C11	H16	116.6°	78.5°
O10	C8	O7	C1	48.3°	66.5°
C10	C9	O8	H14	121.6°	122.7°
C9	C10	C11	O9	115.8°	118.2°
C9	C10	C11	H15	120.9°	118.1°
C9	C10	O9	H15	125.7°	123.6°
C9	C10	C11	C12	146.0°	155.5°
C9	C10	C11	O10	25.8°	37.0°
C9	C10	C11	H16	93.6°	81.6°
C10	C9	O8	H20	62.3°	65.2°
C9	C10	O9	P1	120.0°	120.0°
O8	C9	C10	C11	161.6°	139.5°
O8	C9	C10	O9	83.8°	102.2°
O8	C9	C10	H15	41.6°	21.4°
H14	C9	C10	C11	76.9°	97.8°
H14	C9	C10	O9	37.7°	20.5°
H14	C9	C10	H15	163.1°	144.0°
H14	C9	O8	H20	59.3°	57.5°
C11	C10	O9	H15	122.8°	123.7°
C10	C11	C12	O10	117.9°	114.1°
C10	C11	C12	H16	120.4°	122.9°
C10	C11	O10	H16	118.7°	118.5°
C10	C11	C12	O11	179.0°	175.0°
C10	C11	C12	H17	58.3°	55.0°
C10	C11	C12	H18	60.3°	65.1°
C11	C10	O9	P1	128.4°	127.3°
O9	C10	C11	C12	98.2°	86.3°
O9	C10	C11	O10	141.7°	155.2°
O9	C10	C11	H16	22.2°	36.6°
C10	O9	P1	O14	96.4°	175.1°
C10	O9	P1	O13	142.7°	55.1°
C10	O9	P1	O12	21.3°	65.0°
H15	C10	C11	C12	25.1°	37.4°
H15	C10	C11	O10	95.1°	81.2°
H15	C10	C11	H16	145.5°	160.2°
H15	C10	O9	P1	5.7°	3.6°
C12	C11	O10	H16	121.0°	122.9°
C11	C12	O11	H17	120.7°	120.1°
C11	C12	O11	H18	120.7°	120.0°
C11	C12	H17	H18	117.9°	120.0°
C11	C12	O11	H21	180.0°	179.9°
O10	C11	C12	O11	63.1°	70.9°
O10	C11	C12	H17	176.2°	169.1°
O10	C11	C12	H18	57.6°	49.0°
H16	C11	C12	O11	58.6°	52.2°
H16	C11	C12	H17	62.1°	67.9°
H16	C11	C12	H18	179.3°	172.1°
O11	C12	H17	H18	117.9°	119.9°
H17	C12	O11	H21	59.4°	59.9°
H18	C12	O11	H21	59.3°	60.1°
O17	C16	C15	H28	120.2°	120.0°
O17	C16	C15	H29	120.3°	120.0°
C16	O17	C17	O18	177.5°	178.8°
C16	O17	C17	C13	51.8°	61.1°
O17	C16	C15	O16	67.8°	62.3°
O17	C16	C15	C14	53.2°	57.7°
O17	C16	C15	H26	174.3°	177.6°
O17	C16	H28	H29	119.2°	120.1°
C16	O17	C17	H30	65.4°	58.8°
C15	C16	O17	C17	54.9°	61.2°
C16	C15	O16	C14	120.0°	119.7°
C16	C15	O16	H26	117.3°	120.2°
C16	C15	C14	H26	120.4°	120.0°
C16	C15	C14	C13	52.0°	57.0°
C16	C15	C14	O15	179.3°	176.9°
C16	C15	C14	H24	65.5°	62.9°
C16	C15	O16	H27	180.0°	60.3°
C15	C16	H28	H29	119.2°	120.0°
O17	C17	O18	C13	126.1°	120.0°
O17	C17	O18	H30	116.7°	120.1°
O17	C17	C13	H30	117.8°	120.0°
O17	C17	C13	C14	46.2°	57.5°
O17	C17	C13	O14	166.9°	177.5°
O17	C17	C13	H23	74.1°	62.4°
C17	O17	C16	H28	175.1°	58.8°
C17	O17	C16	H29	65.4°	178.8°
O17	C17	O18	H31	180.0°	60.1°
O18	C17	C13	H30	118.3°	120.0°
O18	C17	C13	C14	170.0°	177.6°
O18	C17	C13	O14	69.3°	62.5°
O18	C17	C13	H23	49.8°	57.6°
C17	C13	C14	C15	48.4°	57.0°
C17	C13	C14	O14	120.3°	119.9°
C17	C13	C14	H23	119.7°	119.9°
C17	C13	C14	O15	175.9°	176.8°
C17	C13	O14	H23	118.5°	120.1°
C17	C13	O14	P1	116.0°	120.2°
C17	C13	C14	H24	69.2°	63.0°
C13	C17	O18	H31	53.9°	180.0°
O16	C15	C14	H26	122.5°	120.1°
O16	C15	C14	C13	65.1°	62.9°
O16	C15	C14	O15	63.6°	56.9°
O16	C15	C14	H24	177.4°	177.2°
O16	C15	C16	H28	52.5°	177.7°
O16	C15	C16	H29	172.0°	57.7°
C15	C14	C13	O15	127.6°	119.8°
C15	C14	C13	H24	117.6°	120.0°
C15	C14	O15	H24	114.1°	120.3°
C15	C14	C13	O14	168.7°	176.9°
C15	C14	C13	H23	71.3°	63.0°
C15	C14	O15	H25	180.0°	60.4°
C14	C15	O16	H27	60.0°	180.0°
C14	C15	C16	H28	173.4°	62.4°
C14	C15	C16	H29	67.1°	177.6°
C13	C14	O15	H24	115.0°	120.2°
C14	C13	O14	H23	120.1°	120.2°
C14	C13	O14	P1	122.6°	120.1°
C13	C14	O15	H25	49.0°	179.9°
C13	C14	C15	H26	172.4°	177.0°
C14	C13	C17	H30	71.6°	62.4°
O15	C14	C13	O14	63.7°	63.3°
O15	C14	C13	H23	56.3°	56.9°
O15	C14	C15	H26	58.9°	63.2°
C13	O14	P1	O13	30.5°	55.0°
C13	O14	P1	O12	151.9°	65.1°
O14	C13	C14	H24	51.1°	56.9°
O14	C13	C17	H30	49.0°	57.5°
C13	O14	P1	O9	87.8°	175.0°
O14	P1	O13	O12	120.0°	120.0°
O14	P1	O13	O9	117.9°	120.0°
O14	P1	O12	O9	117.4°	120.0°
O14	P1	O12	H22	122.6°	60.0°
P1	O14	C13	H23	2.5°	0.0°
O13	P1	O12	O9	120.0°	120.0°
O13	P1	O12	H22	0.0°	180.0°
H22	O12	P1	O9	120.0°	60.0°
H23	C13	C14	H24	171.1°	177.0°
H23	C13	C17	H30	168.1°	177.6°
H24	C14	O15	H25	65.9°	59.9°
H24	C14	C15	H26	54.9°	57.0°
H26	C15	O16	H27	62.6°	59.9°
H26	C15	C16	H28	65.5°	57.6°
H26	C15	C16	H29	54.0°	62.4°
H30	C17	O18	H31	63.3°	60.0°

Release date:	2023-05-24
Last modified:	2023-05-24
Processing site:	PDBE