KDN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C3	sing	1.53Å	1.54Å
C2	O2	sing	1.43Å	1.42Å
C2	O6	sing	1.43Å	1.37Å
C2	C1	sing	1.51Å	1.55Å
C3	C4	sing	1.53Å	1.54Å
C4	C5	sing	1.53Å	1.54Å
C4	O4	sing	1.43Å	1.44Å
C5	C6	sing	1.53Å	1.55Å
C5	O5	sing	1.43Å	1.46Å
C6	C7	sing	1.53Å	1.52Å
C6	O6	sing	1.43Å	1.44Å
C7	C8	sing	1.53Å	1.54Å
C7	O7	sing	1.43Å	1.45Å
C8	O8	sing	1.43Å	1.45Å
C8	C9	sing	1.53Å	1.55Å
O1B	C1	sing	1.34Å	1.28Å
O1A	C1	doub	1.21Å	1.26Å
O9	C9	sing	1.43Å	1.45Å
C3	H31	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C6	H6	sing	1.09Å	1.10Å
O5	HO5	sing	0.97Å	0.95Å
C7	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
O7	HO7	sing	0.97Å	0.95Å
O8	HO8	sing	0.97Å	0.95Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
O1B	HO1B	sing	0.97Å	0.95Å
O9	HO9	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C2	O2	109.5°	109.5°
C3	C2	O6	111.8°	109.4°
C3	C2	C1	110.4°	109.5°
C2	C3	C4	108.3°	109.2°
C2	C3	H31	109.8°	109.5°
C2	C3	H32	110.1°	109.6°
O2	C2	O6	111.1°	109.5°
O2	C2	C1	110.5°	109.5°
C2	O2	HO2	109.5°	114.0°
O6	C2	C1	103.3°	109.5°
C2	O6	C6	115.0°	114.1°
C2	C1	O1B	117.1°	120.0°
C2	C1	O1A	116.0°	120.0°
C3	C4	C5	108.3°	109.0°
C3	C4	O4	110.5°	109.6°
C4	C3	H31	109.9°	109.5°
C4	C3	H32	110.1°	109.5°
C3	C4	H4	109.6°	109.5°
C5	C4	O4	109.6°	109.5°
C4	C5	C6	109.6°	109.2°
C4	C5	O5	110.6°	109.5°
C5	C4	H4	110.5°	109.6°
C4	C5	H5	108.8°	109.5°
O4	C4	H4	108.3°	109.7°
C4	O4	HO4	109.5°	114.0°
C6	C5	O5	110.0°	109.5°
C5	C6	C7	114.7°	109.5°
C5	C6	O6	109.7°	109.4°
C6	C5	H5	109.4°	109.6°
C5	C6	H6	104.8°	109.5°
O5	C5	H5	108.4°	109.6°
C5	O5	HO5	109.5°	114.0°
C7	C6	O6	106.9°	109.5°
C6	C7	C8	108.9°	109.5°
C6	C7	O7	112.2°	109.5°
C7	C6	H6	107.8°	109.4°
C6	C7	H7	107.7°	109.5°
O6	C6	H6	113.0°	109.5°
C8	C7	O7	108.6°	109.5°
C7	C8	O8	110.7°	109.5°
C7	C8	C9	110.7°	109.5°
C8	C7	H7	111.4°	109.5°
C7	C8	H8	108.4°	109.5°
O7	C7	H7	108.0°	109.5°
C7	O7	HO7	109.5°	114.0°
O8	C8	C9	111.2°	109.5°
O8	C8	H8	107.8°	109.5°
C8	O8	HO8	109.5°	114.0°
C8	C9	O9	111.0°	109.5°
C9	C8	H8	107.9°	109.5°
C8	C9	H91	109.0°	109.4°
C8	C9	H92	108.6°	109.5°
O1B	C1	O1A	126.8°	120.0°
C1	O1B	HO1B	109.5°	117.0°
O9	C9	H91	109.0°	109.5°
O9	C9	H92	108.7°	109.5°
C9	O9	HO9	109.5°	114.0°
H31	C3	H32	108.6°	109.6°
H91	C9	H92	110.7°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C2	O2	O6	124.1°	119.9°
C3	C2	O2	C1	121.8°	120.0°
C3	C2	O6	C1	118.8°	120.0°
C2	C3	C4	H31	120.0°	119.9°
C2	C3	C4	H32	120.5°	120.0°
C2	C3	C4	C5	56.5°	57.0°
C2	C3	C4	O4	176.5°	176.8°
C3	C2	O6	C6	59.8°	61.1°
C3	C2	C1	O1B	65.9°	55.0°
C3	C2	C1	O1A	117.6°	125.0°
C2	C3	H31	H32	120.4°	120.2°
C3	C2	O2	HO2	112.3°	180.0°
C2	C3	C4	H4	64.2°	62.9°
O2	C2	O6	C1	118.5°	120.0°
O2	C2	C3	C4	65.8°	62.4°
O2	C2	O6	C6	62.9°	58.8°
O2	C2	C1	O1B	172.8°	65.0°
O2	C2	C1	O1A	3.7°	115.0°
O2	C2	C3	H31	174.2°	177.7°
O2	C2	C3	H32	54.7°	57.6°
O6	C2	C3	C4	57.9°	57.6°
C2	O6	C6	C5	58.1°	61.1°
C2	O6	C6	C7	176.9°	178.9°
O6	C2	C1	O1B	53.9°	175.0°
O6	C2	C1	O1A	122.7°	5.0°
O6	C2	C3	H31	62.1°	62.3°
O6	C2	C3	H32	178.3°	177.5°
O6	C2	O2	HO2	11.7°	60.1°
C2	O6	C6	H6	58.4°	58.9°
C1	C2	C3	C4	172.3°	177.6°
C1	C2	O6	C6	178.5°	178.9°
C2	C1	O1B	O1A	176.2°	180.0°
C1	C2	C3	H31	52.3°	57.7°
C1	C2	C3	H32	67.2°	62.5°
C1	C2	O2	HO2	125.8°	60.0°
C2	C1	O1B	HO1B	176.2°	179.9°
C3	C4	C5	O4	120.6°	119.9°
C3	C4	C5	H4	120.1°	119.8°
C3	C4	O4	H4	120.1°	120.2°
C3	C4	C5	C6	56.9°	57.0°
C3	C4	C5	O5	178.3°	176.9°
C4	C3	H31	H32	120.5°	120.1°
C3	C4	C5	H5	62.7°	63.0°
C3	C4	O4	HO4	170.4°	60.1°
C5	C4	O4	H4	120.6°	120.3°
C4	C5	C6	O5	121.8°	119.9°
C4	C5	C6	H5	119.2°	119.9°
C4	C5	O5	H5	119.2°	120.1°
C4	C5	C6	C7	176.0°	177.6°
C4	C5	C6	O6	55.7°	57.6°
C5	C4	C3	H31	63.5°	62.9°
C5	C4	C3	H32	177.0°	176.9°
C5	C4	O4	HO4	70.4°	179.6°
C4	C5	C6	H6	65.9°	62.4°
C4	C5	O5	HO5	140.1°	60.0°
O4	C4	C5	C6	177.5°	176.8°
O4	C4	C5	O5	61.1°	63.3°
O4	C4	C3	H31	56.6°	56.9°
O4	C4	C3	H32	63.0°	63.2°
O4	C4	C5	H5	57.9°	56.9°
C6	C5	O5	H5	119.6°	120.2°
C5	C6	C7	O6	121.9°	120.0°
C5	C6	C7	H6	116.3°	120.0°
C5	C6	O6	H6	116.6°	120.0°
C5	C6	C7	C8	179.0°	175.0°
C5	C6	C7	O7	58.7°	55.0°
C6	C5	C4	H4	63.2°	62.9°
C6	C5	O5	HO5	18.8°	179.7°
C5	C6	C7	H7	60.1°	65.0°
O5	C5	C6	C7	62.1°	62.5°
O5	C5	C6	O6	177.5°	177.5°
O5	C5	C4	H4	58.2°	57.1°
O5	C5	C6	H6	55.9°	57.5°
C7	C6	O6	H6	118.4°	120.0°
C6	C7	C8	O7	122.5°	120.0°
C6	C7	C8	H7	118.7°	120.0°
C6	C7	O7	H7	118.6°	120.0°
C6	C7	C8	O8	55.3°	60.0°
C6	C7	C8	C9	179.2°	180.0°
C7	C6	C5	H5	56.8°	57.7°
C6	C7	C8	H8	62.7°	60.0°
C6	C7	O7	HO7	19.7°	60.0°
O6	C6	C7	C8	57.1°	55.0°
O6	C6	C7	O7	63.2°	64.9°
O6	C6	C5	H5	63.5°	62.3°
O6	C6	C7	H7	178.0°	175.0°
C8	C7	O7	H7	121.0°	120.0°
C7	C8	O8	C9	123.5°	120.0°
C7	C8	O8	H8	118.4°	120.0°
C7	C8	C9	H8	118.4°	120.0°
C7	C8	C9	O9	57.7°	175.0°
C8	C7	C6	H6	64.7°	65.0°
C8	C7	O7	HO7	100.8°	60.0°
C7	C8	O8	HO8	102.1°	60.0°
C7	C8	C9	H91	177.7°	55.0°
C7	C8	C9	H92	61.7°	65.0°
O7	C7	C8	O8	177.8°	180.0°
O7	C7	C8	C9	58.4°	60.0°
O7	C7	C6	H6	175.1°	175.0°
O7	C7	C8	H8	59.8°	60.0°
O8	C8	C9	H8	118.0°	120.0°
O8	C8	C9	O9	65.9°	65.0°
O8	C8	C7	H7	63.4°	60.0°
O8	C8	C9	H91	54.1°	175.0°
O8	C8	C9	H92	174.8°	55.0°
C8	C9	O9	H91	120.0°	120.0°
C8	C9	O9	H92	119.3°	120.0°
C9	C8	C7	H7	60.5°	60.0°
C9	C8	O8	HO8	21.4°	60.0°
C8	C9	H91	H92	119.4°	120.0°
C8	C9	O9	HO9	146.3°	180.0°
O1A	C1	O1B	HO1B	0.0°	0.0°
O9	C9	C8	H8	176.1°	55.0°
O9	C9	H91	H92	119.4°	120.0°
H31	C3	C4	H4	175.9°	177.2°
H32	C3	C4	H4	56.3°	57.1°
H4	C4	C5	H5	177.2°	177.2°
H4	C4	O4	HO4	50.3°	60.2°
H5	C5	C6	H6	174.9°	177.7°
H5	C5	O5	HO5	100.8°	60.1°
H6	C6	C7	H7	56.3°	55.0°
H7	C7	C8	H8	178.6°	180.0°
H7	C7	O7	HO7	138.3°	180.0°
H8	C8	O8	HO8	139.5°	180.0°
H8	C8	C9	H91	63.9°	65.0°
H8	C8	C9	H92	56.8°	175.0°
H91	C9	O9	HO9	26.3°	60.0°
H92	C9	O9	HO9	94.3°	60.1°

Definition date:	2008-09-18
Last modified:	2020-07-17
Release status:	REL
Processing site:	EBI
Derived from:	2V4C