46M

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C3	sing	1.43Å	1.43Å
O3	HO3	sing	0.97Å	0.95Å
C3	C4	sing	1.53Å	1.53Å
C3	C2	sing	1.53Å	1.53Å
C3	H3	sing	1.09Å	1.12Å
C4	O4	sing	1.43Å	1.44Å
C4	C5	sing	1.53Å	1.52Å
C4	H4	sing	1.09Å	1.12Å
O4	C7	sing	1.43Å	1.43Å
C7	C9	sing	1.51Å	1.53Å
C7	C8	sing	1.53Å	1.53Å
C7	O6	sing	1.43Å	1.43Å
C9	O7	sing	1.34Å	1.25Å
C9	O8	doub	1.21Å	1.25Å
O7	HO7	sing	0.97Å	0.95Å
C8	H81	sing	1.09Å	1.11Å
C8	H82	sing	1.09Å	1.12Å
C8	H83	sing	1.09Å	1.11Å
O6	C6	sing	1.43Å	1.44Å
C6	C5	sing	1.53Å	1.52Å
C6	H61	sing	1.09Å	1.12Å
C6	H62	sing	1.09Å	1.11Å
C5	O5	sing	1.42Å	1.44Å
C5	H5	sing	1.09Å	1.12Å
O5	C1	sing	1.43Å	1.44Å
C1	O1	sing	1.43Å	1.43Å
C1	C2	sing	1.53Å	1.53Å
C1	H1	sing	1.09Å	1.12Å
O1	HO1	sing	0.97Å	0.95Å
C2	O2	sing	1.43Å	1.43Å
C2	H2	sing	1.09Å	1.12Å
O2	HO2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	O3	HO3	109.8°	106.8°
O3	C3	C4	109.8°	109.7°
O3	C3	C2	110.1°	109.7°
O3	C3	H3	109.3°	109.7°
C4	C3	C2	110.8°	108.2°
C4	C3	H3	108.5°	109.8°
C3	C4	O4	111.1°	110.3°
C3	C4	C5	109.0°	108.6°
C3	C4	H4	108.8°	109.5°
C2	C3	H3	108.3°	109.6°
C3	C2	C1	109.9°	109.3°
C3	C2	O2	108.8°	109.5°
C3	C2	H2	109.5°	109.5°
O4	C4	C5	109.7°	109.0°
O4	C4	H4	108.0°	109.7°
C4	O4	C7	113.1°	106.9°
C5	C4	H4	110.2°	109.7°
C4	C5	C6	106.1°	108.7°
C4	C5	O5	110.2°	109.3°
C4	C5	H5	111.7°	109.4°
O4	C7	C9	110.7°	109.2°
O4	C7	C8	108.2°	109.2°
O4	C7	O6	110.7°	110.7°
C9	C7	C8	108.4°	109.3°
C9	C7	O6	111.2°	109.2°
C7	C9	O7	116.9°	120.0°
C7	C9	O8	117.2°	120.0°
C8	C7	O6	107.5°	109.2°
C7	C8	H81	108.2°	109.5°
C7	C8	H82	112.7°	109.5°
C7	C8	H83	112.7°	109.4°
C7	O6	C6	114.3°	107.5°
O7	C9	O8	125.9°	120.0°
C9	O7	HO7	116.9°	120.0°
H81	C8	H82	112.6°	109.5°
H81	C8	H83	112.8°	109.4°
H82	C8	H83	97.7°	109.5°
O6	C6	C5	109.5°	108.8°
O6	C6	H61	112.2°	109.6°
O6	C6	H62	112.2°	109.6°
C5	C6	H61	112.2°	109.6°
C5	C6	H62	112.2°	109.6°
C6	C5	O5	111.1°	110.6°
C6	C5	H5	110.9°	109.5°
H61	C6	H62	98.3°	109.6°
O5	C5	H5	106.9°	109.4°
C5	O5	C1	111.5°	107.2°
O5	C1	O1	108.7°	109.3°
O5	C1	C2	109.9°	110.2°
O5	C1	H1	109.8°	109.4°
O1	C1	C2	109.9°	109.2°
O1	C1	H1	109.9°	109.4°
C1	O1	HO1	108.6°	106.8°
C2	C1	H1	108.7°	109.3°
C1	C2	O2	109.1°	109.5°
C1	C2	H2	109.2°	109.5°
O2	C2	H2	110.3°	109.5°
C2	O2	HO2	108.8°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C3	C4	C2	121.8°	119.7°
O3	C3	C4	H3	119.4°	120.7°
O3	C3	C2	H3	119.5°	120.6°
O3	C3	C4	O4	63.7°	66.1°
O3	C3	C4	C5	175.3°	174.5°
O3	C3	C4	H4	55.1°	54.7°
O3	C3	C2	C1	174.3°	173.3°
O3	C3	C2	O2	54.9°	53.3°
O3	C3	C2	H2	65.7°	66.7°
HO3	O3	C3	C4	180.0°	178.7°
HO3	O3	C3	C2	57.8°	60.0°
HO3	O3	C3	H3	61.0°	60.5°
C4	C3	C2	H3	118.9°	119.7°
C3	C4	O4	C5	120.6°	119.1°
C3	C4	O4	H4	119.3°	120.7°
C3	C4	C5	H4	119.3°	119.7°
C3	C4	O4	C7	179.9°	179.6°
C3	C4	C5	C6	178.7°	175.9°
C3	C4	C5	O5	58.3°	63.3°
C3	C4	C5	H5	60.4°	56.5°
C4	C3	C2	C1	52.7°	53.6°
C4	C3	C2	O2	66.7°	66.4°
C4	C3	C2	H2	172.7°	173.6°
C2	C3	C4	O4	174.5°	174.2°
C2	C3	C4	C5	53.4°	54.9°
C2	C3	C4	H4	66.7°	64.9°
C3	C2	C1	O5	56.3°	60.4°
C3	C2	C1	O1	175.8°	179.5°
C3	C2	C1	O2	119.3°	119.9°
C3	C2	C1	H2	120.1°	119.9°
C3	C2	C1	H1	64.0°	59.8°
C3	C2	O2	H2	120.1°	120.0°
C3	C2	O2	HO2	180.0°	179.8°
H3	C3	C4	O4	55.7°	54.6°
H3	C3	C4	C5	65.3°	64.7°
H3	C3	C4	H4	174.5°	175.4°
H3	C3	C2	C1	66.2°	66.1°
H3	C3	C2	O2	174.4°	173.9°
H3	C3	C2	H2	53.8°	53.8°
O4	C4	C5	H4	118.8°	120.1°
C4	O4	C7	C9	69.4°	51.0°
C4	O4	C7	C8	171.9°	170.4°
C4	O4	C7	O6	54.3°	69.3°
O4	C4	C5	C6	59.5°	55.8°
O4	C4	C5	O5	179.9°	176.6°
O4	C4	C5	H5	61.5°	63.7°
C5	C4	O4	C7	59.3°	61.3°
C4	C5	C6	O6	58.1°	55.1°
C4	C5	C6	O5	119.8°	120.0°
C4	C5	C6	H5	121.5°	119.4°
C4	C5	C6	H61	176.7°	174.9°
C4	C5	C6	H62	67.2°	64.7°
C4	C5	O5	H5	121.6°	119.8°
C4	C5	O5	C1	64.2°	68.4°
H4	C4	O4	C7	60.8°	58.9°
H4	C4	C5	C6	59.3°	64.3°
H4	C4	C5	O5	61.0°	56.4°
H4	C4	C5	H5	179.7°	176.2°
O4	C7	C9	C8	118.5°	119.4°
O4	C7	C9	O6	123.5°	121.2°
O4	C7	C8	O6	119.6°	121.2°
O4	C7	C9	O7	34.8°	32.9°
O4	C7	C9	O8	145.5°	147.1°
O4	C7	C8	H81	179.9°	61.2°
O4	C7	C8	H82	54.8°	58.9°
O4	C7	C8	H83	54.7°	178.9°
O4	C7	O6	C6	53.7°	69.1°
C9	C7	C8	O6	120.3°	119.4°
C7	C9	O7	O8	179.7°	180.0°
C7	C9	O7	HO7	180.0°	180.0°
C9	C7	C8	H81	60.0°	179.4°
C9	C7	C8	H82	174.9°	60.5°
C9	C7	C8	H83	65.4°	59.4°
C9	C7	O6	C6	69.8°	51.2°
C8	C7	C9	O7	83.7°	86.5°
C8	C7	C9	O8	96.0°	93.5°
C7	C8	H81	H82	125.2°	120.0°
C7	C8	H81	H83	125.3°	120.0°
C7	C8	H82	H83	118.6°	120.0°
C8	C7	O6	C6	171.7°	170.7°
O6	C7	C9	O7	158.3°	154.0°
O6	C7	C9	O8	22.0°	25.9°
O6	C7	C8	H81	60.3°	60.0°
O6	C7	C8	H82	64.9°	180.0°
O6	C7	C8	H83	174.3°	60.0°
C7	O6	C6	C5	57.3°	60.5°
C7	O6	C6	H61	177.4°	179.7°
C7	O6	C6	H62	67.9°	59.3°
O8	C9	O7	HO7	0.4°	0.0°
H81	C8	H82	H83	118.7°	120.0°
O6	C6	C5	H61	125.2°	119.8°
O6	C6	C5	H62	125.3°	119.8°
O6	C6	H61	H62	118.1°	120.3°
O6	C6	C5	O5	177.8°	175.1°
O6	C6	C5	H5	63.4°	64.3°
C5	C6	H61	H62	118.1°	120.3°
C6	C5	O5	H5	121.1°	120.6°
C6	C5	O5	C1	178.5°	172.0°
H61	C6	C5	O5	56.9°	65.1°
H61	C6	C5	H5	61.8°	55.5°
H62	C6	C5	O5	52.6°	55.3°
H62	C6	C5	H5	171.3°	175.8°
C5	O5	C1	O1	177.0°	172.9°
C5	O5	C1	C2	62.7°	67.1°
C5	O5	C1	H1	56.8°	53.1°
H5	C5	O5	C1	57.4°	51.4°
O5	C1	O1	C2	120.3°	120.7°
O5	C1	O1	H1	120.2°	119.7°
O5	C1	C2	H1	120.2°	120.2°
O5	C1	O1	HO1	180.0°	60.0°
O5	C1	C2	O2	63.0°	59.6°
O5	C1	C2	H2	176.3°	179.7°
O1	C1	C2	H1	120.2°	119.6°
O1	C1	C2	O2	56.6°	60.6°
O1	C1	C2	H2	64.1°	59.5°
C2	C1	O1	HO1	59.7°	179.3°
C1	C2	O2	H2	120.0°	120.1°
C1	C2	O2	HO2	60.1°	60.0°
H1	C1	O1	HO1	59.8°	59.7°
H1	C1	C2	O2	176.8°	179.8°
H1	C1	C2	H2	56.1°	60.1°
H2	C2	O2	HO2	59.9°	60.1°

Definition date:	2005-04-11
Last modified:	2021-03-13
Release status:	REL
Processing site:	RCSB
Derived from:	1X1I