5DI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.34Å
C1	O5	sing	1.43Å	1.46Å
C2	O2	doub	1.21Å	1.33Å
C2	C3	sing	1.52Å	1.50Å
C3	O3	sing	1.43Å	1.43Å
C3	C4	sing	1.53Å	1.53Å
C4	O4	sing	1.43Å	1.43Å
C4	C5	sing	1.53Å	1.54Å
C5	O5	sing	1.43Å	1.42Å
C5	C6	sing	1.53Å	1.52Å
C5	F1	sing	1.40Å	1.32Å
C6	O6	sing	1.43Å	1.44Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C3	H3C	sing	1.09Å	1.10Å
O3	H3O	sing	0.97Å	0.95Å
C4	H4C	sing	1.09Å	1.10Å
O4	H4O	sing	0.97Å	0.95Å
C6	H61C	sing	1.09Å	1.10Å
C6	H62C	sing	1.09Å	1.10Å
O6	H6O	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O5	122.3°	108.3°
C1	C2	O2	120.1°	121.1°
C1	C2	C3	118.5°	117.8°
C2	C1	H11C	106.2°	109.7°
C2	C1	H12C	106.2°	109.7°
C1	O5	C5	122.3°	114.1°
O5	C1	H11C	106.2°	109.7°
O5	C1	H12C	106.2°	109.7°
O2	C2	C3	121.3°	121.1°
C2	C3	O3	109.4°	109.8°
C2	C3	C4	110.0°	107.9°
C2	C3	H3C	108.6°	109.7°
O3	C3	C4	111.1°	109.8°
O3	C3	H3C	109.5°	109.8°
C3	O3	H3O	109.5°	113.9°
C3	C4	O4	106.3°	109.6°
C3	C4	C5	112.8°	109.0°
C4	C3	H3C	108.2°	109.8°
C3	C4	H4C	107.9°	109.5°
O4	C4	C5	112.8°	109.5°
O4	C4	H4C	109.3°	109.5°
C4	O4	H4O	109.5°	114.0°
C4	C5	O5	110.5°	109.8°
C4	C5	C6	114.7°	109.4°
C4	C5	F1	111.8°	109.4°
C5	C4	H4C	107.7°	109.7°
O5	C5	C6	107.7°	109.4°
O5	C5	F1	106.1°	109.4°
C6	C5	F1	105.7°	109.3°
C5	C6	O6	113.7°	109.5°
C5	C6	H61C	108.4°	109.5°
C5	C6	H62C	108.4°	109.5°
O6	C6	H61C	108.4°	109.5°
O6	C6	H62C	108.4°	109.5°
C6	O6	H6O	109.5°	114.0°
H11C	C1	H12C	109.4°	109.7°
H61C	C6	H62C	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O5	H11C	121.8°	119.8°
C2	C1	O5	H12C	121.8°	119.7°
C1	C2	O2	C3	179.1°	179.9°
C1	C2	C3	O3	159.7°	71.1°
C1	C2	C3	C4	37.4°	48.5°
C2	C1	O5	C5	6.4°	55.6°
C2	C1	H11C	H12C	114.2°	120.6°
C1	C2	C3	H3C	80.9°	168.1°
O5	C1	C2	O2	167.2°	131.4°
O5	C1	C2	C3	13.6°	48.7°
C1	O5	C5	C4	23.1°	64.8°
C1	O5	C5	C6	102.9°	175.1°
C1	O5	C5	F1	144.4°	55.3°
O5	C1	H11C	H12C	114.3°	120.5°
O2	C2	C3	O3	21.2°	108.8°
O2	C2	C3	C4	143.5°	131.6°
O2	C2	C1	H11C	45.5°	108.8°
O2	C2	C1	H12C	71.0°	11.7°
O2	C2	C3	H3C	98.3°	12.0°
C2	C3	O3	C4	121.7°	118.5°
C2	C3	O3	H3C	118.9°	120.7°
C2	C3	C4	H3C	118.5°	119.6°
C2	C3	C4	O4	178.5°	67.9°
C2	C3	C4	C5	54.5°	51.9°
C3	C2	C1	H11C	135.4°	71.0°
C3	C2	C1	H12C	108.2°	168.4°
C2	C3	O3	H3O	9.7°	60.0°
C2	C3	C4	H4C	64.4°	171.9°
O3	C3	C4	H3C	120.2°	120.8°
O3	C3	C4	O4	60.2°	172.4°
O3	C3	C4	C5	175.8°	67.7°
O3	C3	C4	H4C	56.9°	52.3°
C3	C4	O4	C5	124.0°	119.5°
C3	C4	O4	H4C	116.2°	120.1°
C3	C4	C5	H4C	118.9°	119.9°
C3	C4	C5	O5	47.3°	61.3°
C3	C4	C5	C6	74.6°	178.5°
C3	C4	C5	F1	165.2°	58.8°
C4	C3	O3	H3O	131.3°	178.5°
C3	C4	O4	H4O	180.0°	60.0°
O4	C4	C5	H4C	120.7°	120.2°
O4	C4	C5	O5	167.7°	58.5°
O4	C4	C5	C6	45.8°	61.6°
O4	C4	C5	F1	74.5°	178.6°
O4	C4	C3	H3C	60.0°	51.6°
C4	C5	O5	C6	125.9°	120.1°
C4	C5	O5	F1	121.3°	120.1°
C4	C5	C6	F1	123.5°	119.8°
C4	C5	C6	O6	68.7°	60.0°
C5	C4	C3	H3C	64.0°	171.5°
C5	C4	O4	H4O	56.0°	179.5°
C4	C5	C6	H61C	51.9°	180.0°
C4	C5	C6	H62C	170.6°	60.0°
O5	C5	C6	F1	113.1°	119.8°
O5	C5	C6	O6	54.7°	179.6°
C5	O5	C1	H11C	128.1°	64.1°
C5	O5	C1	H12C	115.4°	175.3°
O5	C5	C4	H4C	71.6°	178.8°
O5	C5	C6	H61C	175.3°	59.7°
O5	C5	C6	H62C	66.0°	60.4°
C5	C6	O6	H61C	120.6°	120.0°
C5	C6	O6	H62C	120.7°	120.0°
C6	C5	C4	H4C	166.5°	58.6°
C5	C6	H61C	H62C	118.1°	120.0°
C5	C6	O6	H6O	180.0°	180.0°
F1	C5	C6	O6	167.7°	59.8°
F1	C5	C4	H4C	46.2°	61.1°
F1	C5	C6	H61C	71.7°	60.2°
F1	C5	C6	H62C	47.1°	179.8°
O6	C6	H61C	H62C	118.0°	120.0°
H3C	C3	O3	H3O	109.2°	60.7°
H3C	C3	C4	H4C	177.2°	68.5°
H4C	C4	O4	H4O	63.8°	60.2°
H61C	C6	O6	H6O	59.3°	60.1°
H62C	C6	O6	H6O	59.4°	60.0°

Release date:	2013-03-27
Definition date:	2012-03-14
Last modified:	2020-07-17
Release status:	REL
Processing site:	EBI
Derived from:	4AMW