XY6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O5	sing	1.43Å	1.39Å
C1	C2	sing	1.53Å	1.56Å
O5	C5	sing	1.43Å	1.39Å
C5	C4	sing	1.53Å	1.53Å
C2	O2	sing	1.43Å	1.37Å
C2	C3	sing	1.53Å	1.55Å
O2	S23	sing	1.52Å	1.64Å
O3	C3	sing	1.43Å	1.39Å
O3	S28	sing	1.52Å	1.63Å
O29	S28	doub	1.42Å	1.43Å
C3	C4	sing	1.53Å	1.57Å
O24	S23	doub	1.42Å	1.43Å
C4	O4	sing	1.43Å	1.40Å
O26	S23	doub	1.42Å	1.43Å
S23	O25	sing	1.52Å	1.42Å
S28	O30	doub	1.42Å	1.43Å
S28	O31	sing	1.52Å	1.42Å
C1	O1	sing	1.43Å	1.44Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H51	sing	1.09Å	1.10Å
C5	H52	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
O1	HO1	sing	0.97Å	0.95Å
O25	H5	sing	0.97Å	0.95Å
O31	H6	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O5	C1	C2	112.5°	109.4°
C1	O5	C5	114.4°	114.1°
O5	C1	O1	106.8°	109.5°
O5	C1	H1	110.0°	109.5°
C1	C2	O2	106.4°	109.5°
C1	C2	C3	113.1°	109.2°
C2	C1	O1	110.4°	109.5°
C2	C1	H1	107.8°	109.5°
C1	C2	H2	109.6°	109.6°
O5	C5	C4	112.6°	109.4°
O5	C5	H51	108.7°	109.5°
O5	C5	H52	108.7°	109.5°
C5	C4	C3	108.9°	109.2°
C5	C4	O4	110.3°	109.5°
C5	C4	H4	108.9°	109.6°
C4	C5	H51	108.7°	109.5°
C4	C5	H52	108.7°	109.5°
O2	C2	C3	105.5°	109.5°
C2	O2	S23	128.6°	114.0°
O2	C2	H2	112.4°	109.5°
C2	C3	O3	107.5°	109.5°
C2	C3	C4	113.0°	109.0°
C3	C2	H2	109.7°	109.6°
C2	C3	H3	109.2°	109.5°
O2	S23	O24	101.5°	106.4°
O2	S23	O26	104.7°	106.4°
O2	S23	O25	110.7°	107.2°
C3	O3	S28	129.6°	114.0°
O3	C3	C4	106.5°	109.6°
O3	C3	H3	111.5°	109.7°
O3	S28	O29	105.5°	106.4°
O3	S28	O30	108.5°	106.4°
O3	S28	O31	105.0°	107.2°
O29	S28	O30	111.7°	123.1°
O29	S28	O31	113.7°	106.4°
C3	C4	O4	109.5°	109.5°
C4	C3	H3	109.0°	109.6°
C3	C4	H4	108.4°	109.6°
O24	S23	O26	111.3°	123.1°
O24	S23	O25	111.8°	106.4°
O4	C4	H4	110.6°	109.5°
C4	O4	HO4	109.5°	114.0°
O26	S23	O25	115.6°	106.4°
S23	O25	H5	109.5°	114.0°
O30	S28	O31	111.9°	106.4°
S28	O31	H6	109.5°	114.0°
O1	C1	H1	109.3°	109.4°
C1	O1	HO1	109.5°	114.0°
H51	C5	H52	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O5	C1	C2	O1	119.2°	119.9°
O5	C1	C2	H1	121.4°	120.1°
C1	O5	C5	C4	65.2°	61.2°
O5	C1	C2	O2	71.7°	177.6°
O5	C1	C2	C3	43.7°	57.7°
O5	C1	O1	H1	119.0°	120.0°
O5	C1	C2	H2	166.5°	62.3°
C1	O5	C5	H51	55.3°	58.8°
C1	O5	C5	H52	174.3°	178.8°
O5	C1	O1	HO1	180.0°	60.0°
C2	C1	O5	C5	57.0°	61.2°
C1	C2	O2	C3	120.4°	119.7°
C1	C2	O2	H2	120.0°	120.1°
C1	C2	C3	H2	122.7°	120.0°
C1	C2	O2	S23	157.2°	95.0°
C1	C2	C3	O3	78.1°	176.9°
C1	C2	C3	C4	39.2°	57.0°
C2	C1	O1	H1	118.5°	120.1°
C1	C2	C3	H3	160.7°	62.8°
C2	C1	O1	HO1	57.4°	179.9°
O5	C5	C4	H51	120.5°	120.0°
O5	C5	C4	H52	120.5°	120.0°
O5	C5	C4	C3	56.3°	57.7°
O5	C5	C4	O4	63.9°	177.5°
C5	O5	C1	O1	64.3°	178.9°
C5	O5	C1	H1	177.2°	58.9°
O5	C5	C4	H4	174.5°	62.3°
O5	C5	H51	H52	118.6°	120.0°
C5	C4	C3	C2	44.3°	57.0°
C5	C4	C3	O3	73.6°	176.8°
C5	C4	C3	O4	120.7°	119.9°
C5	C4	C3	H4	118.4°	120.0°
C5	C4	O4	H4	120.6°	120.2°
C5	C4	C3	H3	165.9°	62.8°
C4	C5	H51	H52	118.6°	120.1°
C5	C4	O4	HO4	180.0°	60.3°
O2	C2	C3	H2	121.4°	120.1°
O2	C2	C3	O3	165.9°	63.3°
O2	C2	C3	C4	76.8°	176.9°
C2	O2	S23	O24	35.4°	38.5°
C2	O2	S23	O26	151.3°	171.4°
C2	O2	S23	O25	83.4°	75.0°
O2	C2	C1	O1	169.1°	62.5°
O2	C2	C1	H1	49.7°	57.5°
O2	C2	C3	H3	44.8°	57.1°
C3	C2	O2	S23	82.3°	145.3°
C2	C3	O3	C4	121.4°	119.5°
C2	C3	O3	H3	119.7°	120.2°
C2	C3	O3	S28	158.5°	145.0°
C2	C3	C4	H3	121.7°	119.8°
C2	C3	C4	O4	76.5°	176.9°
C3	C2	C1	O1	75.4°	177.6°
C3	C2	C1	H1	165.2°	62.4°
C2	C3	C4	H4	162.7°	63.0°
O2	S23	O24	O26	111.0°	122.9°
O2	S23	O24	O25	118.1°	114.1°
O2	S23	O26	O25	122.1°	114.1°
S23	O2	C2	H2	37.3°	25.1°
O2	S23	O25	H5	112.4°	179.9°
C3	O3	S28	O29	125.6°	171.4°
O3	C3	C4	H3	120.5°	120.4°
O3	C3	C4	O4	165.7°	63.3°
C3	O3	S28	O30	114.6°	38.5°
C3	O3	S28	O31	5.2°	75.0°
O3	C3	C2	H2	44.6°	56.9°
O3	C3	C4	H4	44.8°	56.8°
O3	S28	O29	O30	117.7°	123.0°
O3	S28	O29	O31	114.5°	114.1°
S28	O3	C3	C4	80.1°	95.5°
O3	S28	O30	O31	115.4°	114.1°
S28	O3	C3	H3	38.7°	24.8°
O3	S28	O31	H6	117.5°	180.0°
O29	S28	O30	O31	128.8°	122.9°
O29	S28	O31	H6	127.7°	66.4°
C3	C4	O4	H4	119.5°	120.1°
C4	C3	C2	H2	161.9°	63.0°
C3	C4	C5	H51	64.1°	62.3°
C3	C4	C5	H52	176.8°	177.6°
C3	C4	O4	HO4	60.2°	180.0°
O24	S23	O26	O25	129.0°	122.9°
O24	S23	O25	H5	0.0°	66.5°
O4	C4	C3	H3	45.2°	57.1°
O4	C4	C5	H51	175.6°	57.5°
O4	C4	C5	H52	56.6°	62.5°
O26	S23	O25	H5	128.7°	66.4°
O30	S28	O31	H6	0.0°	66.5°
O1	C1	C2	H2	47.3°	57.6°
H1	C1	C2	H2	72.1°	177.6°
H1	C1	O1	HO1	61.0°	60.1°
H2	C2	C3	H3	76.6°	177.2°
H3	C3	C4	H4	75.7°	177.2°
H4	C4	C5	H51	54.0°	177.7°
H4	C4	C5	H52	65.1°	57.6°
H4	C4	O4	HO4	59.4°	59.9°

Release date:	2023-07-12
Definition date:	2022-08-09
Last modified:	2023-07-07
Release status:	REL
Processing site:	RCSB
Derived from:	8E07