B1H

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C3	sing	1.43Å	1.44Å
O4	C4	sing	1.43Å	1.44Å
C3	C4	sing	1.53Å	1.52Å
C3	C2	sing	1.53Å	1.53Å
C4	C5	sing	1.53Å	1.55Å
O2	C2	sing	1.43Å	1.43Å
C2	C1	sing	1.53Å	1.54Å
O6	C6	sing	1.43Å	1.43Å
C5	C6	sing	1.53Å	1.51Å
C5	O5	sing	1.43Å	1.43Å
C1	O5	sing	1.43Å	1.43Å
C1	C1A	sing	1.51Å	1.47Å
N2	C1A	sing	1.35Å	1.35Å	Aromatic
N2	N3	sing	1.40Å	1.40Å	Aromatic
C1A	N5	doub	1.31Å	1.34Å	Aromatic
N3	C4A	doub	1.32Å	1.33Å	Aromatic
N5	C4A	sing	1.34Å	1.36Å	Aromatic
C4A	C6A	sing	1.48Å	1.49Å
C6A	C7	doub	1.40Å	1.39Å	Aromatic
C6A	C11	sing	1.40Å	1.40Å	Aromatic
C7	C8	sing	1.36Å	1.39Å	Aromatic
C11	C10	doub	1.36Å	1.39Å	Aromatic
C8	C9	doub	1.41Å	1.40Å	Aromatic
C10	C9	sing	1.41Å	1.39Å	Aromatic
C9	N12	sing	1.34Å	1.42Å
N12	O13	sing	1.22Å	1.37Å
N12	O14	doub	1.22Å	1.38Å
N2	H1A	sing	0.97Å	1.00Å
C8	H2A	sing	1.08Å	1.08Å
C7	H3A	sing	1.08Å	1.08Å
C10	H4A	sing	1.08Å	1.08Å
C11	H5A	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C4	H4	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C5	H5	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
O6	HO6	sing	0.97Å	0.95Å
O13	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C3	C4	107.9°	109.5°
O3	C3	C2	110.4°	109.5°
O3	C3	H3	110.2°	109.7°
C3	O3	HO3	109.5°	113.9°
O4	C4	C3	111.2°	109.5°
O4	C4	C5	109.6°	109.5°
O4	C4	H4	108.9°	109.6°
C4	O4	HO4	109.5°	114.0°
C4	C3	C2	110.1°	109.0°
C3	C4	C5	111.5°	109.1°
C4	C3	H3	109.2°	109.5°
C3	C4	H4	108.0°	109.6°
C3	C2	O2	109.3°	109.6°
C3	C2	C1	111.4°	109.1°
C3	C2	H2	108.1°	109.6°
C2	C3	H3	109.0°	109.6°
C4	C5	C6	112.1°	109.5°
C4	C5	O5	112.0°	109.4°
C5	C4	H4	107.6°	109.5°
C4	C5	H5	107.3°	109.4°
O2	C2	C1	110.8°	109.5°
O2	C2	H2	109.3°	109.5°
C2	O2	HO2	109.5°	114.0°
C2	C1	O5	108.0°	109.4°
C2	C1	C1A	111.3°	109.5°
C2	C1	H1	109.3°	109.5°
C1	C2	H2	107.9°	109.5°
O6	C6	C5	113.2°	109.5°
O6	C6	H61	108.5°	109.4°
O6	C6	H62	108.5°	109.5°
C6	O6	HO6	109.5°	114.0°
C6	C5	O5	108.7°	109.5°
C6	C5	H5	107.8°	109.5°
C5	C6	H61	108.5°	109.5°
C5	C6	H62	108.5°	109.5°
C5	O5	C1	111.7°	114.1°
O5	C5	H5	108.8°	109.5°
O5	C1	C1A	107.1°	109.5°
O5	C1	H1	110.9°	109.5°
C1	C1A	N2	125.3°	125.8°
C1	C1A	N5	126.4°	125.8°
C1A	C1	H1	110.2°	109.5°
C1A	N2	N3	108.7°	106.5°
N2	C1A	N5	108.3°	108.3°
C1A	N2	H1A	125.7°	126.7°
N2	N3	C4A	104.7°	106.7°
N3	N2	H1A	125.6°	126.7°
C1A	N5	C4A	106.8°	109.8°
N3	C4A	N5	111.5°	108.7°
N3	C4A	C6A	129.0°	125.7°
N5	C4A	C6A	119.5°	125.6°
C4A	C6A	C7	117.7°	119.9°
C4A	C6A	C11	122.6°	119.9°
C7	C6A	C11	119.6°	120.2°
C6A	C7	C8	119.6°	120.1°
C6A	C7	H3A	120.2°	119.9°
C6A	C11	C10	120.5°	120.1°
C6A	C11	H5A	119.7°	119.9°
C7	C8	C9	120.7°	119.9°
C7	C8	H2A	119.7°	120.0°
C8	C7	H3A	120.2°	120.0°
C11	C10	C9	119.7°	119.9°
C11	C10	H4A	120.2°	120.0°
C10	C11	H5A	119.8°	119.9°
C8	C9	C10	119.8°	119.8°
C8	C9	N12	120.5°	120.1°
C9	C8	H2A	119.7°	120.1°
C10	C9	N12	119.7°	120.1°
C9	C10	H4A	120.1°	120.1°
C9	N12	O13	119.4°	120.0°
C9	N12	O14	121.5°	120.0°
O13	N12	O14	119.1°	120.0°
N12	O13	H17	109.5°	117.0°
H61	C6	H62	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C3	C4	O4	69.1°	63.3°
O3	C3	C4	C2	120.6°	119.8°
O3	C3	C4	H3	119.8°	120.3°
O3	C3	C2	H3	121.2°	120.4°
O3	C3	C4	C5	168.3°	176.8°
O3	C3	C2	O2	65.6°	63.3°
O3	C3	C2	C1	171.6°	176.8°
O3	C3	C2	H2	53.2°	56.9°
O3	C3	C4	H4	50.3°	56.9°
O4	C4	C3	C5	122.6°	119.9°
O4	C4	C3	H4	119.4°	120.2°
O4	C4	C3	C2	170.3°	176.9°
O4	C4	C5	H4	118.3°	120.2°
O4	C4	C5	C6	61.8°	62.5°
O4	C4	C5	O5	175.7°	177.5°
O4	C4	C3	H3	50.7°	57.1°
O4	C4	C5	H5	56.4°	57.5°
C4	C3	C2	H3	119.7°	119.9°
C3	C4	C5	H4	118.2°	119.9°
C4	C3	C2	O2	175.3°	176.9°
C4	C3	C2	C1	52.5°	57.0°
C3	C4	C5	C6	174.7°	177.6°
C3	C4	C5	O5	52.2°	57.6°
C4	C3	C2	H2	65.9°	62.9°
C4	C3	O3	HO3	180.0°	180.0°
C3	C4	O4	HO4	180.0°	60.0°
C3	C4	C5	H5	67.1°	62.4°
C2	C3	C4	C5	47.7°	57.0°
C3	C2	O2	C1	123.1°	119.7°
C3	C2	O2	H2	118.1°	120.2°
C3	C2	C1	H2	118.4°	119.9°
C3	C2	C1	O5	59.8°	57.7°
C3	C2	C1	C1A	177.1°	177.6°
C3	C2	C1	H1	60.9°	62.3°
C3	C2	O2	HO2	180.0°	60.3°
C2	C3	O3	HO3	59.6°	60.5°
C2	C3	C4	H4	70.3°	62.9°
C4	C5	C6	O6	52.6°	175.0°
C4	C5	C6	O5	124.3°	119.9°
C4	C5	C6	H5	117.9°	120.0°
C4	C5	O5	H5	118.5°	119.9°
C4	C5	O5	C1	61.3°	61.1°
C5	C4	C3	H3	71.9°	62.9°
C5	C4	O4	HO4	56.3°	179.7°
C4	C5	C6	H61	68.0°	55.0°
C4	C5	C6	H62	173.2°	65.0°
O2	C2	C1	H2	119.7°	120.1°
O2	C2	C1	O5	178.2°	177.6°
O2	C2	C1	C1A	61.0°	62.4°
O2	C2	C1	H1	61.0°	57.6°
O2	C2	C3	H3	55.6°	57.1°
C2	C1	O5	C5	64.1°	61.2°
C2	C1	O5	C1A	119.9°	120.0°
C2	C1	O5	H1	119.8°	120.0°
C2	C1	C1A	H1	121.5°	120.0°
C2	C1	C1A	N2	38.0°	125.3°
C2	C1	C1A	N5	143.3°	54.9°
C1	C2	O2	HO2	56.9°	180.0°
C1	C2	C3	H3	67.2°	62.8°
O6	C6	C5	H61	120.6°	119.9°
O6	C6	C5	H62	120.6°	120.0°
O6	C6	C5	O5	71.7°	65.1°
O6	C6	C5	H5	170.5°	55.0°
O6	C6	H61	H62	118.3°	120.0°
C6	C5	O5	H5	117.1°	120.1°
C6	C5	O5	C1	174.3°	178.9°
C6	C5	C4	H4	56.5°	57.7°
C5	C6	H61	H62	118.3°	120.1°
C5	C6	O6	HO6	180.0°	180.0°
C5	O5	C1	C1A	176.0°	178.8°
C5	O5	C1	H1	55.7°	58.8°
O5	C5	C4	H4	66.0°	62.3°
O5	C5	C6	H61	167.7°	175.0°
O5	C5	C6	H62	48.9°	54.9°
O5	C1	C1A	H1	120.7°	120.0°
O5	C1	C1A	N2	79.8°	114.7°
O5	C1	C1A	N5	98.9°	65.0°
O5	C1	C2	H2	58.6°	62.3°
C1	O5	C5	H5	57.2°	58.8°
C1	C1A	N2	N5	178.9°	179.8°
C1	C1A	N2	N3	179.0°	179.8°
C1	C1A	N5	C4A	178.4°	179.7°
C1	C1A	N2	H1A	1.0°	0.2°
C1A	C1	C2	H2	58.7°	57.7°
C1A	N2	N3	H1A	180.0°	179.9°
C1A	N2	N3	C4A	0.6°	0.0°
N2	C1A	N5	C4A	0.5°	0.1°
N2	C1A	C1	H1	159.5°	5.3°
N3	N2	C1A	N5	0.1°	0.1°
N2	N3	C4A	N5	0.9°	0.0°
N2	N3	C4A	C6A	179.9°	180.0°
C1A	N5	C4A	N3	0.9°	0.1°
C1A	N5	C4A	C6A	180.0°	180.0°
N5	C1A	N2	H1A	179.9°	180.0°
N5	C1A	C1	H1	21.8°	174.9°
N3	C4A	N5	C6A	179.1°	180.0°
N3	C4A	C6A	C7	9.1°	0.0°
N3	C4A	C6A	C11	169.1°	179.7°
C4A	N3	N2	H1A	179.4°	179.9°
N5	C4A	C6A	C7	169.8°	180.0°
N5	C4A	C6A	C11	12.0°	0.3°
C4A	C6A	C7	C11	178.3°	179.7°
C4A	C6A	C7	C8	179.7°	180.0°
C4A	C6A	C11	C10	179.9°	180.0°
C4A	C6A	C7	H3A	0.4°	0.0°
C4A	C6A	C11	H5A	0.1°	0.0°
C6A	C7	C8	H3A	180.0°	180.0°
C7	C6A	C11	C10	1.7°	0.3°
C6A	C7	C8	C9	1.1°	0.0°
C6A	C7	C8	H2A	178.9°	179.7°
C7	C6A	C11	H5A	178.3°	179.7°
C11	C6A	C7	C8	1.3°	0.3°
C6A	C11	C10	H5A	180.0°	179.9°
C6A	C11	C10	C9	1.8°	0.0°
C11	C6A	C7	H3A	178.7°	179.7°
C6A	C11	C10	H4A	178.1°	179.7°
C7	C8	C9	H2A	180.0°	179.7°
C7	C8	C9	C10	1.2°	0.3°
C7	C8	C9	N12	179.9°	179.7°
C11	C10	C9	C8	1.6°	0.3°
C11	C10	C9	H4A	180.0°	179.6°
C11	C10	C9	N12	179.8°	179.7°
C8	C9	C10	N12	178.7°	180.0°
C8	C9	N12	O13	10.8°	180.0°
C8	C9	N12	O14	168.6°	0.0°
C9	C8	C7	H3A	178.9°	180.0°
C8	C9	C10	H4A	178.4°	179.9°
C10	C9	N12	O13	170.5°	0.0°
C10	C9	N12	O14	10.0°	180.0°
C10	C9	C8	H2A	178.8°	180.0°
C9	C10	C11	H5A	178.2°	180.0°
C9	N12	O13	O14	179.5°	179.9°
N12	C9	C8	H2A	0.2°	0.0°
N12	C9	C10	H4A	0.3°	0.1°
C9	N12	O13	H17	179.5°	180.0°
O14	N12	O13	H17	0.0°	0.0°
H2A	C8	C7	H3A	1.1°	0.3°
H4A	C10	C11	H5A	1.8°	0.4°
H1	C1	C2	H2	179.3°	177.7°
H2	C2	O2	HO2	61.9°	59.9°
H2	C2	C3	H3	174.5°	177.3°
H3	C3	O3	HO3	60.9°	59.8°
H3	C3	C4	H4	170.2°	177.3°
H4	C4	O4	HO4	61.2°	60.2°
H4	C4	C5	H5	174.6°	177.7°
H5	C5	C6	H61	49.9°	64.9°
H5	C5	C6	H62	68.9°	175.0°
H61	C6	O6	HO6	59.4°	60.0°
H62	C6	O6	HO6	59.5°	60.0°

Release date:	2018-02-28
Definition date:	2017-09-05
Last modified:	2020-07-17
Release status:	REL
Processing site:	EBI
Derived from:	5OX0