PRD_900111

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.43Å	1.40Å
C1	C2	sing	1.53Å	1.53Å
C2	C12	sing	1.53Å	1.54Å
C2	O2	sing	1.43Å	1.48Å
O2	C3	sing	1.43Å	1.46Å
C3	C4	sing	1.53Å	1.52Å
C3	O3	sing	1.43Å	1.39Å
C4	O4	sing	1.43Å	1.43Å
C4	C11	sing	1.53Å	1.58Å
O4	C5	sing	1.43Å	1.44Å
C5	O5	sing	1.43Å	1.48Å
C5	C10	sing	1.53Å	1.53Å
O5	C6	sing	1.43Å	1.46Å
C6	C7	sing	1.53Å	1.54Å
C6	C8	sing	1.53Å	1.55Å
O6	C7	sing	1.43Å	1.44Å
O7	C8	sing	1.43Å	1.44Å
C8	C9	sing	1.53Å	1.56Å
O8	C9	sing	1.43Å	1.42Å
C9	C10	sing	1.53Å	1.55Å
O9	C10	sing	1.43Å	1.42Å
O10	C11	sing	1.43Å	1.43Å
C11	C12	sing	1.53Å	1.56Å
O11	C12	sing	1.43Å	1.44Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
O1	HO1	sing	0.97Å	0.95Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
O3	H22	sing	0.97Å	0.95Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
O6	HO6	sing	0.97Å	0.95Å
C7	H7A	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
O7	HO7	sing	0.97Å	0.95Å
C8	H8	sing	1.09Å	1.10Å
O8	HO8	sing	0.97Å	0.95Å
C9	H9	sing	1.09Å	1.10Å
O9	HO9	sing	0.97Å	0.95Å
C10	H10	sing	1.09Å	1.10Å
O10	HO10	sing	0.97Å	0.95Å
C11	H11	sing	1.09Å	1.10Å
O11	HO11	sing	0.97Å	0.95Å
C12	H12	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	113.8°	109.4°
O1	C1	H1	108.4°	109.5°
O1	C1	H1A	108.4°	109.5°
C1	O1	HO1	109.5°	114.0°
C1	C2	C12	119.0°	109.4°
C1	C2	O2	107.1°	109.5°
C2	C1	H1	108.4°	109.5°
C2	C1	H1A	108.3°	109.5°
C1	C2	H2	106.2°	109.5°
C12	C2	O2	110.8°	109.4°
C2	C12	C11	110.7°	109.1°
C2	C12	O11	109.2°	109.5°
C12	C2	H2	106.1°	109.5°
C2	C12	H12	107.9°	109.6°
C2	O2	C3	108.8°	114.1°
O2	C2	H2	106.9°	109.5°
O2	C3	C4	116.0°	109.5°
O2	C3	O3	111.3°	109.5°
O2	C3	H3	104.1°	109.5°
C4	C3	O3	115.3°	109.5°
C3	C4	O4	108.8°	109.5°
C3	C4	C11	106.8°	109.1°
C4	C3	H3	103.6°	109.5°
C3	C4	H4	110.0°	109.6°
O3	C3	H3	104.8°	109.5°
C3	O3	H22	109.5°	114.0°
O4	C4	C11	110.8°	109.5°
C4	O4	C5	120.1°	114.0°
O4	C4	H4	111.3°	109.5°
C4	C11	O10	109.8°	109.6°
C4	C11	C12	112.1°	109.0°
C11	C4	H4	109.2°	109.5°
C4	C11	H11	107.4°	109.6°
O4	C5	O5	111.3°	109.5°
O4	C5	C10	105.8°	109.5°
O4	C5	H5	111.1°	109.5°
O5	C5	C10	108.2°	109.4°
C5	O5	C6	114.9°	114.1°
O5	C5	H5	110.5°	109.5°
C5	C10	C9	110.3°	109.1°
C5	C10	O9	108.7°	109.6°
C10	C5	H5	109.8°	109.4°
C5	C10	H10	108.9°	109.5°
O5	C6	C7	105.1°	109.5°
O5	C6	C8	108.9°	109.5°
O5	C6	H6	111.3°	109.5°
C7	C6	C8	111.3°	109.5°
C6	C7	O6	110.8°	109.5°
C7	C6	H6	110.2°	109.4°
C6	C7	H7A	109.1°	109.5°
C6	C7	H7	109.1°	109.5°
C6	C8	O7	109.6°	109.6°
C6	C8	C9	109.6°	109.2°
C8	C6	H6	110.0°	109.5°
C6	C8	H8	109.9°	109.5°
C7	O6	HO6	109.5°	114.0°
O6	C7	H7A	109.1°	109.4°
O6	C7	H7	109.2°	109.4°
O7	C8	C9	106.4°	109.5°
C8	O7	HO7	109.5°	114.0°
O7	C8	H8	111.5°	109.5°
C8	C9	O8	111.0°	109.5°
C8	C9	C10	107.9°	109.0°
C9	C8	H8	109.8°	109.6°
C8	C9	H9	109.2°	109.6°
O8	C9	C10	108.2°	109.5°
C9	O8	HO8	109.5°	114.0°
O8	C9	H9	111.2°	109.6°
C9	C10	O9	109.8°	109.5°
C10	C9	H9	109.3°	109.6°
C9	C10	H10	108.7°	109.5°
C10	O9	HO9	109.5°	114.0°
O9	C10	H10	110.5°	109.6°
O10	C11	C12	110.3°	109.5°
C11	O10	HO10	109.5°	114.0°
O10	C11	H11	109.4°	109.5°
C11	C12	O11	112.2°	109.5°
C12	C11	H11	107.7°	109.6°
C11	C12	H12	107.6°	109.5°
C12	O11	HO11	109.5°	114.0°
O11	C12	H12	109.1°	109.6°
H1	C1	H1A	109.5°	109.5°
H7A	C7	H7	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	H1	120.7°	120.0°
O1	C1	C2	H1A	120.6°	120.0°
O1	C1	C2	C12	44.5°	175.0°
O1	C1	C2	O2	82.1°	65.1°
O1	C1	H1	H1A	118.0°	120.0°
O1	C1	C2	H2	164.0°	55.0°
C1	C2	C12	O2	124.8°	119.9°
C1	C2	C12	H2	119.5°	120.0°
C1	C2	O2	H2	113.5°	120.1°
C1	C2	O2	C3	168.5°	178.9°
C1	C2	C12	C11	178.7°	177.6°
C1	C2	C12	O11	54.7°	62.6°
C2	C1	H1	H1A	118.0°	120.0°
C2	C1	O1	HO1	180.0°	180.0°
C1	C2	C12	H12	63.8°	57.7°
C12	C2	O2	H2	115.2°	120.0°
C12	C2	O2	C3	60.2°	61.2°
C2	C12	C11	C4	51.6°	57.0°
C2	C12	C11	O10	174.4°	176.9°
C2	C12	C11	O11	122.3°	119.9°
C2	C12	C11	H12	117.7°	119.9°
C2	C12	O11	H12	117.7°	120.2°
C12	C2	C1	H1	76.2°	65.0°
C12	C2	C1	H1A	165.1°	55.0°
C2	C12	C11	H11	66.3°	62.9°
C2	C12	O11	HO11	180.0°	60.1°
C2	O2	C3	C4	63.2°	61.2°
C2	O2	C3	O3	71.3°	58.8°
O2	C2	C12	C11	56.5°	57.6°
O2	C2	C12	O11	179.5°	177.5°
O2	C2	C1	H1	157.2°	54.9°
O2	C2	C1	H1A	38.5°	174.9°
C2	O2	C3	H3	176.2°	178.8°
O2	C2	C12	H12	61.0°	62.3°
O2	C3	C4	O3	132.7°	120.0°
O2	C3	C4	H3	113.4°	120.0°
O2	C3	O3	H3	112.0°	120.0°
O2	C3	C4	O4	63.0°	62.3°
O2	C3	C4	C11	56.6°	57.6°
C3	O2	C2	H2	55.0°	58.9°
O2	C3	O3	H22	180.0°	60.0°
O2	C3	C4	H4	174.9°	177.5°
C4	C3	O3	H3	113.2°	120.0°
C3	C4	O4	C11	117.1°	119.7°
C3	C4	O4	H4	121.3°	120.2°
C3	C4	C11	H4	118.9°	119.9°
C3	C4	O4	C5	150.8°	90.0°
C3	C4	C11	O10	172.3°	176.8°
C3	C4	C11	C12	49.3°	57.0°
C4	C3	O3	H22	45.1°	179.9°
C3	C4	C11	H11	68.8°	63.0°
O3	C3	C4	O4	164.3°	177.7°
O3	C3	C4	C11	76.2°	62.4°
O3	C3	C4	H4	42.2°	57.5°
O4	C4	C11	H4	122.9°	120.1°
C4	O4	C5	O5	74.9°	70.0°
C4	O4	C5	C10	167.8°	170.1°
O4	C4	C11	O10	54.1°	56.9°
O4	C4	C11	C12	68.9°	62.9°
O4	C4	C3	H3	50.4°	57.7°
C4	O4	C5	H5	48.7°	50.1°
O4	C4	C11	H11	172.9°	177.1°
C11	C4	O4	C5	92.1°	150.3°
C4	C11	O10	C12	124.1°	119.6°
C4	C11	O10	H11	117.7°	120.2°
C4	C11	C12	H11	118.0°	119.9°
C4	C11	C12	O11	173.9°	176.9°
C11	C4	C3	H3	169.9°	177.6°
C4	C11	O10	HO10	180.0°	180.0°
C4	C11	C12	H12	66.1°	62.9°
O4	C5	O5	C10	115.8°	120.0°
O4	C5	O5	H5	124.0°	120.1°
O4	C5	C10	H5	119.9°	120.0°
O4	C5	O5	C6	56.2°	58.8°
O4	C5	C10	C9	60.7°	62.3°
O4	C5	C10	O9	178.9°	177.7°
C5	O4	C4	H4	29.5°	30.2°
O4	C5	C10	H10	58.5°	57.5°
O5	C5	C10	H5	120.7°	120.0°
C5	O5	C6	C7	178.3°	178.8°
C5	O5	C6	C8	59.0°	61.2°
O5	C5	C10	C9	58.7°	57.7°
O5	C5	C10	O9	61.7°	62.3°
C5	O5	C6	H6	62.5°	58.8°
O5	C5	C10	H10	177.9°	177.5°
C10	C5	O5	C6	59.6°	61.2°
C5	C10	C9	C8	59.9°	57.0°
C5	C10	C9	O8	180.0°	176.9°
C5	C10	C9	O9	119.7°	120.0°
C5	C10	C9	H10	119.3°	119.8°
C5	C10	O9	H10	119.4°	120.2°
C5	C10	C9	H9	58.8°	62.9°
C5	C10	O9	HO9	180.0°	60.0°
O5	C6	C7	C8	117.7°	120.0°
O5	C6	C7	H6	120.0°	120.0°
O5	C6	C8	H6	122.2°	120.0°
O5	C6	C7	O6	55.8°	65.0°
O5	C6	C8	O7	173.5°	177.5°
O5	C6	C8	C9	57.1°	57.6°
C6	O5	C5	H5	179.8°	178.9°
O5	C6	C7	H7A	64.4°	175.1°
O5	C6	C7	H7	176.0°	55.0°
O5	C6	C8	H8	63.7°	62.4°
C7	C6	C8	H6	122.4°	120.0°
C6	C7	O6	H7A	120.2°	120.0°
C6	C7	O6	H7	120.2°	120.0°
C7	C6	C8	O7	71.1°	62.5°
C7	C6	C8	C9	172.5°	177.6°
C6	C7	O6	HO6	180.0°	180.0°
C6	C7	H7A	H7	119.4°	120.1°
C7	C6	C8	H8	51.7°	57.6°
C8	C6	C7	O6	62.0°	175.0°
C6	C8	O7	C9	118.4°	119.7°
C6	C8	O7	H8	121.9°	120.1°
C6	C8	C9	H8	120.8°	119.9°
C6	C8	C9	O8	176.8°	176.8°
C6	C8	C9	C10	58.4°	57.0°
C8	C6	C7	H7A	177.8°	55.1°
C8	C6	C7	H7	58.2°	65.0°
C6	C8	O7	HO7	180.0°	180.0°
C6	C8	C9	H9	60.3°	63.0°
O6	C7	C6	H6	175.8°	55.0°
O6	C7	H7A	H7	119.4°	120.0°
O7	C8	C9	H8	120.8°	120.1°
O7	C8	C9	O8	64.8°	63.2°
O7	C8	C9	C10	176.8°	176.9°
O7	C8	C6	H6	51.3°	57.5°
O7	C8	C9	H9	58.1°	57.0°
C8	C9	O8	C10	118.2°	119.5°
C8	C9	O8	H9	121.7°	120.2°
C8	C9	C10	H9	118.6°	119.9°
C8	C9	C10	O9	59.9°	62.9°
C9	C8	C6	H6	65.1°	62.4°
C9	C8	O7	HO7	61.6°	60.3°
C8	C9	O8	HO8	180.0°	179.9°
C8	C9	C10	H10	179.2°	176.8°
O8	C9	C10	H9	121.2°	120.2°
O8	C9	C10	O9	60.3°	56.9°
O8	C9	C8	H8	56.0°	56.9°
O8	C9	C10	H10	60.7°	63.3°
C9	C10	O9	H10	119.9°	120.1°
C9	C10	C5	H5	179.4°	177.6°
C10	C9	C8	H8	62.4°	62.9°
C10	C9	O8	HO8	61.8°	60.4°
C9	C10	O9	HO9	59.3°	179.7°
O9	C10	C5	H5	59.0°	57.7°
O9	C10	C9	H9	178.5°	177.1°
O10	C11	C12	H11	119.3°	120.2°
O10	C11	C12	O11	63.4°	63.2°
O10	C11	C4	H4	68.8°	63.2°
O10	C11	C12	H12	56.7°	57.0°
C11	C12	O11	H12	119.2°	120.2°
C11	C12	C2	H2	59.1°	62.4°
C12	C11	C4	H4	168.2°	176.9°
C12	C11	O10	HO10	55.9°	60.4°
C11	C12	O11	HO11	56.9°	179.7°
O11	C12	C2	H2	64.8°	57.5°
O11	C12	C11	H11	55.9°	57.0°
H1	C1	O1	HO1	59.4°	59.9°
H1	C1	C2	H2	43.3°	175.0°
H1A	C1	O1	HO1	59.4°	60.1°
H1A	C1	C2	H2	75.4°	65.0°
H2	C2	C12	H12	176.7°	177.7°
H3	C3	O3	H22	68.0°	60.1°
H3	C3	C4	H4	71.7°	62.5°
H4	C4	C11	H11	50.1°	57.0°
H5	C5	C10	H10	61.4°	62.5°
H6	C6	C7	H7A	55.6°	64.9°
H6	C6	C7	H7	64.0°	175.0°
H6	C6	C8	H8	174.1°	177.6°
HO6	O6	C7	H7A	59.8°	60.0°
HO6	O6	C7	H7	59.8°	60.0°
HO7	O7	C8	H8	58.1°	59.9°
H8	C8	C9	H9	178.9°	177.1°
HO8	O8	C9	H9	58.3°	59.8°
H9	C9	C10	H10	60.5°	56.9°
HO9	O9	C10	H10	60.6°	60.2°
HO10	O10	C11	H11	62.3°	59.8°
H11	C11	C12	H12	175.9°	177.2°
HO11	O11	C12	H12	62.3°	60.2°

Release date:	2020-07-29
Last modified:	2020-07-29
Processing site:	RCSB