K99

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1B	C1	sing	1.34Å	1.25Å
C1	O1A	doub	1.21Å	1.25Å
C1	C2	sing	1.51Å	1.55Å
C2	C3	sing	1.53Å	1.54Å
C2	O6	sing	1.43Å	1.46Å
C2	F2	sing	1.40Å	1.33Å
C3	F1	sing	1.40Å	1.39Å
C3	C4	sing	1.53Å	1.54Å
C4	O4	sing	1.43Å	1.43Å
C4	C5	sing	1.53Å	1.54Å
O6	C6	sing	1.43Å	1.46Å
C6	C5	sing	1.53Å	1.54Å
C6	C7	sing	1.53Å	1.54Å
C5	O5	sing	1.43Å	1.43Å
C7	O7	sing	1.43Å	1.44Å
C7	C8	sing	1.53Å	1.55Å
C8	O8	sing	1.43Å	1.44Å
C8	C9	sing	1.53Å	1.54Å
C9	O9	sing	1.43Å	1.43Å
O1B	HO1B	sing	0.97Å	0.95Å
C3	H31	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C5	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
O5	HO5	sing	0.97Å	0.95Å
O7	HO7	sing	0.97Å	0.95Å
C8	H8	sing	1.09Å	1.10Å
O8	HO8	sing	0.97Å	0.95Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
O9	HO9	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1B	C1	O1A	124.6°	120.0°
O1B	C1	C2	116.7°	120.0°
C1	O1B	HO1B	109.5°	117.0°
O1A	C1	C2	118.7°	120.0°
C1	C2	C3	112.0°	109.5°
C1	C2	O6	111.5°	109.5°
C1	C2	F2	108.7°	109.5°
C3	C2	O6	109.2°	109.5°
C3	C2	F2	108.7°	109.5°
C2	C3	F1	110.1°	109.5°
C2	C3	C4	111.3°	109.1°
C2	C3	H31	107.9°	109.5°
O6	C2	F2	106.5°	109.5°
C2	O6	C6	115.9°	114.1°
F1	C3	C4	109.7°	109.5°
F1	C3	H31	109.6°	109.6°
C3	C4	O4	109.6°	109.5°
C3	C4	C5	110.4°	109.0°
C4	C3	H31	108.3°	109.6°
C3	C4	H4	109.1°	109.5°
O4	C4	C5	110.5°	109.5°
O4	C4	H4	109.0°	109.6°
C4	O4	HO4	109.5°	114.0°
C4	C5	C6	110.0°	109.2°
C4	C5	O5	110.3°	109.5°
C5	C4	H4	108.3°	109.6°
C4	C5	H5	108.7°	109.5°
O6	C6	C5	108.7°	109.4°
O6	C6	C7	109.8°	109.5°
O6	C6	H6	111.1°	109.5°
C5	C6	C7	113.0°	109.5°
C6	C5	O5	109.7°	109.5°
C6	C5	H5	109.3°	109.5°
C5	C6	H6	107.7°	109.5°
C6	C7	O7	108.5°	109.5°
C6	C7	C8	113.4°	109.5°
C7	C6	H6	106.6°	109.5°
C6	C7	H7	107.8°	109.4°
O5	C5	H5	108.9°	109.5°
C5	O5	HO5	109.5°	114.1°
O7	C7	C8	110.3°	109.5°
O7	C7	H7	111.0°	109.4°
C7	O7	HO7	109.5°	114.0°
C7	C8	O8	111.0°	109.5°
C7	C8	C9	113.3°	109.5°
C8	C7	H7	105.9°	109.5°
C7	C8	H8	105.0°	109.5°
O8	C8	C9	107.1°	109.5°
O8	C8	H8	111.5°	109.5°
C8	O8	HO8	109.5°	114.0°
C8	C9	O9	112.1°	109.5°
C9	C8	H8	109.1°	109.4°
C8	C9	H91	108.6°	109.5°
C8	C9	H92	108.0°	109.5°
O9	C9	H91	108.6°	109.5°
O9	C9	H92	108.0°	109.5°
C9	O9	HO9	109.5°	114.0°
H91	C9	H92	111.6°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1B	C1	O1A	C2	179.7°	179.7°
O1B	C1	C2	C3	168.0°	43.3°
O1B	C1	C2	O6	45.3°	163.3°
O1B	C1	C2	F2	71.8°	76.7°
O1A	C1	C2	C3	12.2°	136.4°
O1A	C1	C2	O6	134.9°	16.5°
O1A	C1	C2	F2	107.9°	103.6°
O1A	C1	O1B	HO1B	0.0°	0.1°
C1	C2	C3	O6	124.0°	120.0°
C1	C2	C3	F2	120.2°	120.0°
C1	C2	O6	F2	118.5°	120.0°
C1	C2	C3	F1	167.2°	177.8°
C1	C2	C3	C4	71.0°	62.4°
C1	C2	O6	C6	66.8°	58.8°
C2	C1	O1B	HO1B	179.7°	179.7°
C1	C2	C3	H31	47.7°	57.6°
C3	C2	O6	F2	117.2°	120.0°
C2	C3	F1	C4	122.8°	119.7°
C2	C3	F1	H31	118.5°	120.2°
C2	C3	C4	H31	118.4°	119.9°
C2	C3	C4	O4	176.4°	176.8°
C2	C3	C4	C5	54.5°	57.0°
C3	C2	O6	C6	57.5°	61.2°
C2	C3	C4	H4	64.4°	63.0°
O6	C2	C3	F1	68.8°	62.3°
O6	C2	C3	C4	53.0°	57.6°
C2	O6	C6	C5	59.8°	61.1°
C2	O6	C6	C7	176.1°	178.9°
O6	C2	C3	H31	171.7°	177.6°
C2	O6	C6	H6	58.5°	58.8°
F2	C2	C3	F1	47.0°	57.8°
F2	C2	C3	C4	168.8°	177.6°
F2	C2	O6	C6	174.7°	178.8°
F2	C2	C3	H31	72.5°	62.4°
F1	C3	C4	H31	119.5°	120.2°
F1	C3	C4	O4	54.3°	56.9°
F1	C3	C4	C5	67.6°	62.9°
F1	C3	C4	H4	173.6°	177.2°
C3	C4	O4	C5	121.9°	119.5°
C3	C4	O4	H4	119.3°	120.2°
C3	C4	C5	H4	119.3°	119.9°
C3	C4	C5	C6	56.3°	57.0°
C3	C4	C5	O5	177.4°	176.9°
C3	C4	O4	HO4	19.1°	60.0°
C3	C4	C5	H5	63.3°	62.9°
O4	C4	C5	H4	119.2°	120.2°
O4	C4	C5	C6	177.7°	176.8°
O4	C4	C5	O5	61.2°	63.2°
O4	C4	C3	H31	65.2°	63.3°
O4	C4	C5	H5	58.1°	56.9°
C4	C5	C6	O6	57.0°	57.6°
C4	C5	C6	O5	121.5°	119.9°
C4	C5	C6	H5	119.2°	119.9°
C4	C5	C6	C7	179.1°	177.6°
C4	C5	O5	H5	119.2°	120.1°
C5	C4	C3	H31	172.9°	176.9°
C5	C4	O4	HO4	140.9°	179.6°
C4	C5	C6	H6	63.4°	62.4°
C4	C5	O5	HO5	75.2°	60.0°
O6	C6	C5	C7	122.1°	120.0°
O6	C6	C5	H6	120.4°	120.0°
O6	C6	C7	H6	120.4°	120.0°
O6	C6	C5	O5	178.5°	177.5°
O6	C6	C7	O7	53.0°	65.0°
O6	C6	C7	C8	69.9°	55.0°
O6	C6	C5	H5	62.2°	62.3°
O6	C6	C7	H7	173.3°	175.1°
C5	C6	C7	H6	118.1°	120.0°
C6	C5	O5	H5	119.6°	120.2°
C5	C6	C7	O7	68.5°	54.9°
C5	C6	C7	C8	168.5°	174.9°
C6	C5	C4	H4	63.1°	62.9°
C5	C6	C7	H7	51.7°	65.0°
C6	C5	O5	HO5	163.5°	179.7°
C7	C6	C5	O5	59.4°	62.5°
C6	C7	O7	C8	124.8°	120.0°
C6	C7	O7	H7	118.2°	119.9°
C6	C7	C8	H7	117.9°	120.0°
C6	C7	C8	O8	35.6°	60.0°
C6	C7	C8	C9	156.1°	180.0°
C7	C6	C5	H5	59.9°	57.7°
C6	C7	O7	HO7	175.7°	60.0°
C6	C7	C8	H8	85.0°	60.0°
O5	C5	C4	H4	58.0°	57.0°
O5	C5	C6	H6	58.1°	57.5°
O7	C7	C8	H7	120.1°	120.0°
O7	C7	C8	O8	157.6°	180.0°
O7	C7	C8	C9	81.9°	60.0°
O7	C7	C6	H6	173.4°	174.9°
O7	C7	C8	H8	37.0°	60.0°
C7	C8	O8	C9	124.1°	120.0°
C7	C8	O8	H8	116.7°	120.1°
C7	C8	C9	H8	116.6°	120.0°
C7	C8	C9	O9	40.4°	175.0°
C8	C7	C6	H6	50.5°	65.0°
C8	C7	O7	HO7	50.9°	60.0°
C7	C8	O8	HO8	52.1°	59.9°
C7	C8	C9	H91	79.6°	55.0°
C7	C8	C9	H92	159.2°	65.0°
O8	C8	C9	H8	120.8°	120.0°
O8	C8	C9	O9	163.0°	65.0°
O8	C8	C7	H7	82.3°	60.0°
O8	C8	C9	H91	43.0°	175.0°
O8	C8	C9	H92	78.1°	55.1°
C8	C9	O9	H91	120.0°	120.0°
C8	C9	O9	H92	118.9°	120.0°
C9	C8	C7	H7	38.2°	60.0°
C9	C8	O8	HO8	176.2°	60.1°
C8	C9	H91	H92	118.9°	120.0°
C8	C9	O9	HO9	11.6°	180.0°
O9	C9	C8	H8	76.2°	55.0°
O9	C9	H91	H92	118.9°	120.0°
H31	C3	C4	H4	54.1°	57.0°
H4	C4	O4	HO4	100.2°	60.2°
H4	C4	C5	H5	177.3°	177.2°
H5	C5	C6	H6	177.4°	177.7°
H5	C5	O5	HO5	44.0°	60.1°
H6	C6	C7	H7	66.3°	55.0°
H7	C7	O7	HO7	66.0°	179.9°
H7	C7	C8	H8	157.1°	180.0°
H8	C8	O8	HO8	64.6°	180.0°
H8	C8	C9	H91	163.8°	65.0°
H8	C8	C9	H92	42.7°	175.0°
H91	C9	O9	HO9	131.6°	59.9°
H92	C9	O9	HO9	107.3°	60.0°

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