KDM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	sing	1.51Å	1.55Å
C2	C3	sing	1.53Å	1.55Å
C2	O6	sing	1.43Å	1.46Å
C2	O2	sing	1.43Å	1.44Å
C1	O1B	sing	1.34Å	1.26Å
C1	O1A	doub	1.21Å	1.26Å
C3	C4	sing	1.53Å	1.54Å
C4	C5	sing	1.53Å	1.55Å
C4	O4	sing	1.43Å	1.43Å
C5	C6	sing	1.53Å	1.55Å
C5	O5	sing	1.43Å	1.43Å
C6	C7	sing	1.53Å	1.55Å
C6	O6	sing	1.43Å	1.47Å
C7	C8	sing	1.53Å	1.55Å
C7	O7	sing	1.43Å	1.44Å
C8	C9	sing	1.53Å	1.54Å
C8	O8	sing	1.43Å	1.44Å
C9	O9	sing	1.43Å	1.44Å
C3	H31	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
O1B	HO1B	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
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
O8	HO8	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)
C1	C2	C3	111.1°	109.5°
C1	C2	O6	111.7°	109.5°
C1	C2	O2	108.7°	109.5°
C2	C1	O1B	117.1°	120.0°
C2	C1	O1A	117.2°	120.0°
C3	C2	O6	111.2°	109.5°
C3	C2	O2	108.6°	109.5°
C2	C3	C4	112.2°	109.2°
C2	C3	H31	108.5°	109.5°
C2	C3	H32	107.9°	109.5°
O6	C2	O2	105.3°	109.5°
C2	O6	C6	114.8°	114.1°
C2	O2	HO2	109.5°	114.0°
O1B	C1	O1A	125.7°	120.0°
C1	O1B	HO1B	109.5°	117.0°
C3	C4	C5	111.7°	109.1°
C3	C4	O4	108.2°	109.5°
C4	C3	H31	108.6°	109.5°
C4	C3	H32	107.9°	109.6°
C3	C4	H4	109.3°	109.5°
C5	C4	O4	110.8°	109.6°
C4	C5	C6	110.8°	109.1°
C4	C5	O5	110.3°	109.5°
C5	C4	H4	106.5°	109.5°
C4	C5	H5	107.7°	109.5°
O4	C4	H4	110.2°	109.6°
C4	O4	HO4	109.5°	114.0°
C6	C5	O5	108.7°	109.5°
C5	C6	C7	118.8°	109.5°
C5	C6	O6	107.8°	109.4°
C6	C5	H5	109.4°	109.5°
C5	C6	H6	103.6°	109.4°
O5	C5	H5	109.9°	109.6°
C5	O5	HO5	109.5°	114.0°
C7	C6	O6	107.6°	109.5°
C6	C7	C8	112.3°	109.4°
C6	C7	O7	108.3°	109.5°
C7	C6	H6	103.8°	109.5°
C6	C7	H7	108.4°	109.4°
O6	C6	H6	115.7°	109.5°
C8	C7	O7	109.6°	109.5°
C7	C8	C9	113.1°	109.5°
C7	C8	O8	110.7°	109.5°
C8	C7	H7	107.1°	109.5°
C7	C8	H8	105.9°	109.5°
O7	C7	H7	111.1°	109.5°
C7	O7	HO7	109.5°	114.0°
C9	C8	O8	108.8°	109.4°
C8	C9	O9	109.9°	109.5°
C9	C8	H8	107.8°	109.4°
C8	C9	H91	109.3°	109.4°
C8	C9	H92	109.2°	109.4°
O8	C8	H8	110.4°	109.5°
C8	O8	HO8	109.5°	114.0°
O9	C9	H91	109.3°	109.5°
O9	C9	H92	109.2°	109.5°
C9	O9	HO9	109.5°	114.0°
H31	C3	H32	111.7°	109.5°
H91	C9	H92	109.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	O6	125.1°	120.0°
C1	C2	C3	O2	119.5°	120.0°
C1	C2	O6	O2	117.8°	120.0°
C2	C1	O1B	O1A	180.0°	180.0°
C1	C2	C3	C4	76.5°	62.4°
C1	C2	O6	C6	66.9°	58.8°
C1	C2	C3	H31	163.5°	177.7°
C1	C2	C3	H32	42.3°	57.6°
C1	C2	O2	HO2	20.5°	60.0°
C2	C1	O1B	HO1B	180.0°	180.0°
C3	C2	O6	O2	117.4°	120.0°
C3	C2	C1	O1B	141.0°	55.0°
C3	C2	C1	O1A	39.0°	125.0°
C2	C3	C4	H31	120.0°	119.9°
C2	C3	C4	H32	118.8°	120.0°
C2	C3	C4	C5	47.5°	56.9°
C2	C3	C4	O4	169.8°	176.8°
C3	C2	O6	C6	57.9°	61.1°
C2	C3	H31	H32	118.9°	120.1°
C3	C2	O2	HO2	100.6°	180.0°
C2	C3	C4	H4	70.2°	62.9°
O6	C2	C1	O1B	16.2°	65.0°
O6	C2	C1	O1A	163.8°	115.0°
O6	C2	C3	C4	48.6°	57.6°
C2	O6	C6	C5	62.2°	61.1°
C2	O6	C6	C7	168.5°	178.9°
O6	C2	C3	H31	71.4°	62.3°
O6	C2	C3	H32	167.3°	177.6°
O6	C2	O2	HO2	140.2°	60.0°
C2	O6	C6	H6	53.1°	58.8°
O2	C2	C1	O1B	99.6°	175.0°
O2	C2	C1	O1A	80.4°	4.9°
O2	C2	C3	C4	164.0°	177.6°
O2	C2	O6	C6	175.3°	178.9°
O2	C2	C3	H31	44.0°	57.7°
O2	C2	C3	H32	77.2°	62.4°
O1A	C1	O1B	HO1B	0.0°	0.1°
C3	C4	C5	O4	120.7°	119.9°
C3	C4	C5	H4	119.3°	119.9°
C3	C4	O4	H4	119.5°	120.2°
C3	C4	C5	C6	52.8°	57.0°
C3	C4	C5	O5	173.3°	176.9°
C4	C3	H31	H32	118.9°	120.2°
C3	C4	C5	H5	66.8°	62.9°
C3	C4	O4	HO4	89.4°	60.0°
C5	C4	O4	H4	117.7°	120.2°
C4	C5	C6	O5	121.4°	119.9°
C4	C5	C6	H5	118.6°	119.9°
C4	C5	O5	H5	118.6°	120.2°
C4	C5	C6	C7	179.4°	177.6°
C4	C5	C6	O6	58.1°	57.6°
C5	C4	C3	H31	72.5°	62.9°
C5	C4	C3	H32	166.3°	176.9°
C5	C4	O4	HO4	147.8°	179.6°
C4	C5	C6	H6	65.0°	62.4°
C4	C5	O5	HO5	138.1°	60.1°
O4	C4	C5	C6	173.5°	176.8°
O4	C4	C5	O5	66.0°	63.3°
O4	C4	C3	H31	49.8°	57.0°
O4	C4	C3	H32	71.5°	63.2°
O4	C4	C5	H5	54.0°	57.0°
C6	C5	O5	H5	119.7°	120.2°
C5	C6	C7	O6	122.7°	120.0°
C5	C6	C7	H6	114.3°	120.0°
C5	C6	O6	H6	115.3°	120.0°
C5	C6	C7	C8	175.6°	175.0°
C5	C6	C7	O7	63.2°	55.0°
C6	C5	C4	H4	66.5°	62.9°
C6	C5	O5	HO5	100.1°	179.7°
C5	C6	C7	H7	57.5°	65.0°
O5	C5	C6	C7	57.9°	62.5°
O5	C5	C6	O6	179.5°	177.5°
O5	C5	C4	H4	53.9°	57.0°
O5	C5	C6	H6	56.4°	57.5°
C7	C6	O6	H6	115.4°	120.1°
C6	C7	C8	O7	120.4°	120.0°
C6	C7	C8	H7	118.9°	120.0°
C6	C7	O7	H7	119.0°	120.0°
C6	C7	C8	C9	164.4°	180.0°
C6	C7	C8	O8	41.9°	60.0°
C7	C6	C5	H5	62.1°	57.7°
C6	C7	C8	H8	77.8°	60.0°
C6	C7	O7	HO7	8.9°	60.0°
O6	C6	C7	C8	61.7°	55.1°
O6	C6	C7	O7	59.5°	65.0°
O6	C6	C5	H5	60.5°	62.3°
O6	C6	C7	H7	179.8°	175.1°
C8	C7	O7	H7	118.2°	120.0°
C7	C8	C9	O8	123.5°	120.0°
C7	C8	C9	H8	116.7°	120.0°
C7	C8	O8	H8	116.9°	120.0°
C7	C8	C9	O9	145.0°	175.0°
C8	C7	C6	H6	61.4°	65.0°
C8	C7	O7	HO7	131.7°	60.0°
C7	C8	C9	H91	25.0°	55.0°
C7	C8	C9	H92	95.2°	65.0°
C7	C8	O8	HO8	138.2°	59.9°
O7	C7	C8	C9	75.2°	60.0°
O7	C7	C8	O8	162.4°	180.0°
O7	C7	C6	H6	177.4°	175.0°
O7	C7	C8	H8	42.7°	60.0°
C9	C8	O8	H8	118.2°	119.9°
C8	C9	O9	H91	120.0°	120.0°
C8	C9	O9	H92	119.8°	119.9°
C9	C8	C7	H7	45.5°	60.0°
C8	C9	H91	H92	119.8°	119.9°
C9	C8	O8	HO8	13.3°	60.1°
C8	C9	O9	HO9	59.1°	179.9°
O8	C8	C9	O9	91.6°	65.0°
O8	C8	C7	H7	76.9°	59.9°
O8	C8	C9	H91	148.4°	175.0°
O8	C8	C9	H92	28.2°	55.0°
O9	C9	C8	H8	28.2°	55.0°
O9	C9	H91	H92	119.8°	120.1°
H31	C3	C4	H4	169.8°	177.2°
H32	C3	C4	H4	48.6°	57.0°
H4	C4	C5	H5	173.9°	177.2°
H4	C4	O4	HO4	30.1°	60.2°
H5	C5	C6	H6	176.4°	177.7°
H5	C5	O5	HO5	19.5°	60.1°
H6	C6	C7	H7	56.7°	55.0°
H7	C7	C8	H8	163.4°	180.0°
H7	C7	O7	HO7	110.1°	180.0°
H8	C8	C9	H91	91.7°	65.1°
H8	C8	C9	H92	148.0°	175.0°
H8	C8	O8	HO8	104.9°	180.0°
H91	C9	O9	HO9	179.2°	60.1°
H92	C9	O9	HO9	60.7°	60.0°

Definition date:	2010-11-26
Last modified:	2020-07-17
Release status:	REL
Processing site:	EBI
Derived from:	2XZI