B1N

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C3	sing	1.43Å	1.45Å
O4	C4	sing	1.43Å	1.44Å
C3	C4	sing	1.53Å	1.52Å
C3	C2	sing	1.53Å	1.56Å
C4	C5	sing	1.53Å	1.57Å
O2	C2	sing	1.43Å	1.44Å
C2	C1	sing	1.53Å	1.56Å
O6	C6	sing	1.43Å	1.44Å
C5	C6	sing	1.53Å	1.51Å
C5	O5	sing	1.43Å	1.45Å
C1	O5	sing	1.43Å	1.44Å
C1	C1A	sing	1.51Å	1.52Å
N2	C1A	sing	1.35Å	1.33Å	Aromatic
N2	N3	sing	1.40Å	1.35Å	Aromatic
C1A	N5	doub	1.31Å	1.33Å	Aromatic
N3	C4A	doub	1.31Å	1.33Å	Aromatic
N5	C4A	sing	1.34Å	1.35Å	Aromatic
C4A	C6A	sing	1.48Å	1.35Å
C6A	C7	doub	1.39Å	1.41Å	Aromatic
C6A	C11	sing	1.39Å	1.41Å	Aromatic
C7	C8	sing	1.38Å	1.40Å	Aromatic
C11	C10	doub	1.38Å	1.40Å	Aromatic
C8	C9	doub	1.39Å	1.39Å	Aromatic
C10	C9	sing	1.39Å	1.39Å	Aromatic
C9	O12	sing	1.36Å	1.35Å
C5	H5	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C2	H2	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C1	H1	sing	1.09Å	1.10Å
C8	H9	sing	1.08Å	1.08Å
N2	H10	sing	0.97Å	1.00Å
C11	H11	sing	1.08Å	1.08Å
C10	H12	sing	1.08Å	1.08Å
O12	H13	sing	0.97Å	0.95Å
C7	H14	sing	1.08Å	1.08Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
O6	HO6	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C3	C4	108.8°	109.5°
O3	C3	C2	109.7°	109.6°
O3	C3	H3	110.4°	109.6°
C3	O3	HO3	109.5°	114.0°
O4	C4	C3	110.4°	109.5°
O4	C4	C5	109.7°	109.5°
O4	C4	H4	109.5°	109.5°
C4	O4	HO4	109.5°	114.0°
C4	C3	C2	109.6°	109.0°
C3	C4	C5	110.9°	109.2°
C3	C4	H4	108.4°	109.5°
C4	C3	H3	109.4°	109.6°
C3	C2	O2	111.1°	109.5°
C3	C2	C1	110.7°	109.2°
C2	C3	H3	108.9°	109.5°
C3	C2	H2	107.7°	109.5°
C4	C5	C6	110.9°	109.5°
C4	C5	O5	110.5°	109.4°
C4	C5	H5	108.0°	109.5°
C5	C4	H4	107.9°	109.5°
O2	C2	C1	110.3°	109.5°
O2	C2	H2	109.2°	109.6°
C2	O2	HO2	109.5°	114.0°
C2	C1	O5	107.1°	109.5°
C2	C1	C1A	110.9°	109.5°
C1	C2	H2	107.7°	109.6°
C2	C1	H1	109.7°	109.5°
O6	C6	C5	108.3°	109.5°
O6	C6	H61	109.8°	109.5°
O6	C6	H62	109.8°	109.4°
C6	O6	HO6	109.5°	114.0°
C6	C5	O5	109.2°	109.5°
C6	C5	H5	108.7°	109.5°
C5	C6	H61	109.7°	109.5°
C5	C6	H62	109.8°	109.5°
C5	O5	C1	110.4°	114.1°
O5	C5	H5	109.6°	109.4°
O5	C1	C1A	107.2°	109.4°
O5	C1	H1	111.5°	109.4°
C1	C1A	N2	124.5°	125.9°
C1	C1A	N5	125.6°	125.9°
C1A	C1	H1	110.3°	109.4°
C1A	N2	N3	107.4°	106.5°
N2	C1A	N5	109.8°	108.2°
C1A	N2	H10	126.3°	126.6°
N2	N3	C4A	107.3°	106.7°
N3	N2	H10	126.3°	126.8°
C1A	N5	C4A	106.3°	109.8°
N3	C4A	N5	109.2°	108.7°
N3	C4A	C6A	123.9°	125.7°
N5	C4A	C6A	126.9°	125.6°
C4A	C6A	C7	120.6°	120.0°
C4A	C6A	C11	121.0°	120.1°
C7	C6A	C11	118.4°	119.9°
C6A	C7	C8	120.4°	119.9°
C6A	C7	H14	119.8°	120.1°
C6A	C11	C10	120.9°	119.9°
C6A	C11	H11	119.6°	120.1°
C7	C8	C9	120.4°	120.1°
C7	C8	H9	119.8°	119.9°
C8	C7	H14	119.8°	120.1°
C11	C10	C9	119.8°	120.1°
C10	C11	H11	119.6°	120.0°
C11	C10	H12	120.1°	120.0°
C8	C9	C10	120.1°	120.1°
C8	C9	O12	120.7°	120.0°
C9	C8	H9	119.8°	120.0°
C10	C9	O12	119.1°	119.9°
C9	C10	H12	120.1°	119.9°
C9	O12	H13	109.5°	114.0°
H61	C6	H62	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C3	C4	O4	69.1°	63.2°
O3	C3	C4	C2	119.9°	119.9°
O3	C3	C4	H3	120.7°	120.3°
O3	C3	C2	H3	121.0°	120.3°
O3	C3	C4	C5	169.1°	176.9°
O3	C3	C2	O2	64.8°	63.2°
O3	C3	C2	C1	172.4°	176.8°
O3	C3	C4	H4	50.9°	56.9°
O3	C3	C2	H2	54.8°	56.9°
O4	C4	C3	C5	121.8°	119.9°
O4	C4	C3	H4	120.0°	120.2°
O4	C4	C3	C2	170.9°	176.9°
O4	C4	C5	H4	119.2°	120.1°
O4	C4	C5	C6	61.3°	62.4°
O4	C4	C5	O5	177.5°	177.5°
O4	C4	C5	H5	57.7°	57.6°
O4	C4	C3	H3	51.6°	57.1°
C4	C3	C2	H3	119.7°	119.9°
C3	C4	C5	H4	118.6°	119.9°
C4	C3	C2	O2	175.9°	176.9°
C4	C3	C2	C1	53.0°	57.0°
C3	C4	C5	C6	176.5°	177.6°
C3	C4	C5	O5	55.3°	57.6°
C3	C4	C5	H5	64.5°	62.3°
C3	C4	O4	HO4	180.0°	60.3°
C4	C3	O3	HO3	180.0°	180.0°
C4	C3	C2	H2	64.5°	62.9°
C2	C3	C4	C5	49.2°	57.0°
C3	C2	O2	C1	123.2°	119.7°
C3	C2	O2	H2	118.7°	120.1°
C3	C2	C1	H2	117.5°	119.9°
C3	C2	C1	O5	61.1°	57.6°
C3	C2	C1	C1A	177.7°	177.6°
C2	C3	C4	H4	69.1°	62.9°
C2	C3	O3	HO3	60.1°	60.4°
C3	C2	O2	HO2	180.0°	60.0°
C3	C2	C1	H1	60.1°	62.4°
C4	C5	C6	O6	54.4°	175.1°
C4	C5	C6	O5	122.0°	120.0°
C4	C5	C6	H5	118.5°	120.1°
C4	C5	O5	H5	118.9°	120.0°
C4	C5	O5	C1	65.2°	61.1°
C5	C4	O4	HO4	57.6°	180.0°
C5	C4	C3	H3	70.2°	62.8°
C4	C5	C6	H61	65.4°	55.0°
C4	C5	C6	H62	174.2°	64.9°
O2	C2	C1	H2	119.1°	120.2°
O2	C2	C1	O5	175.5°	177.5°
O2	C2	C1	C1A	58.9°	62.5°
O2	C2	C3	H3	56.2°	57.0°
O2	C2	C1	H1	63.3°	57.5°
C2	C1	O5	C5	67.3°	61.1°
C2	C1	O5	C1A	119.1°	120.0°
C2	C1	O5	H1	120.1°	120.1°
C2	C1	C1A	H1	121.8°	120.1°
C2	C1	C1A	N2	39.8°	125.0°
C2	C1	C1A	N5	141.6°	54.9°
C1	C2	C3	H3	66.7°	62.9°
C1	C2	O2	HO2	56.8°	179.7°
O6	C6	C5	H61	119.8°	120.0°
O6	C6	C5	H62	119.8°	120.0°
O6	C6	C5	O5	67.6°	64.9°
O6	C6	C5	H5	172.9°	55.0°
O6	C6	H61	H62	120.5°	120.0°
C6	C5	O5	H5	118.9°	120.0°
C6	C5	O5	C1	172.6°	178.9°
C6	C5	C4	H4	58.0°	57.7°
C5	C6	H61	H62	120.6°	120.0°
C5	C6	O6	HO6	180.0°	180.0°
C5	O5	C1	C1A	173.6°	178.9°
O5	C5	C4	H4	63.2°	62.3°
C5	O5	C1	H1	52.8°	59.0°
O5	C5	C6	H61	172.6°	175.0°
O5	C5	C6	H62	52.2°	55.0°
O5	C1	C1A	H1	121.6°	119.9°
O5	C1	C1A	N2	76.9°	115.0°
O5	C1	C1A	N5	101.8°	65.1°
C1	O5	C5	H5	53.7°	58.9°
O5	C1	C2	H2	56.5°	62.3°
C1	C1A	N2	N5	178.8°	179.9°
C1	C1A	N2	N3	178.9°	179.9°
C1	C1A	N5	C4A	179.0°	179.9°
C1A	C1	C2	H2	60.2°	57.7°
C1	C1A	N2	H10	1.1°	0.3°
C1A	N2	N3	H10	180.0°	179.8°
C1A	N2	N3	C4A	0.1°	0.0°
N2	C1A	N5	C4A	0.1°	0.0°
N2	C1A	C1	H1	161.6°	4.9°
N3	N2	C1A	N5	0.0°	0.0°
N2	N3	C4A	N5	0.2°	0.0°
N2	N3	C4A	C6A	179.7°	180.0°
C1A	N5	C4A	N3	0.2°	0.0°
C1A	N5	C4A	C6A	179.7°	180.0°
N5	C1A	C1	H1	19.8°	175.0°
N5	C1A	N2	H10	180.0°	179.8°
N3	C4A	N5	C6A	179.5°	180.0°
N3	C4A	C6A	C7	12.4°	0.0°
N3	C4A	C6A	C11	166.3°	179.9°
C4A	N3	N2	H10	179.9°	179.8°
N5	C4A	C6A	C7	168.2°	180.0°
N5	C4A	C6A	C11	13.1°	0.0°
C4A	C6A	C7	C11	178.8°	179.9°
C4A	C6A	C7	C8	179.3°	179.9°
C4A	C6A	C11	C10	179.6°	179.7°
C4A	C6A	C11	H11	0.4°	0.1°
C4A	C6A	C7	H14	0.7°	0.0°
C6A	C7	C8	H14	180.0°	179.9°
C7	C6A	C11	C10	0.8°	0.3°
C6A	C7	C8	C9	0.5°	0.1°
C6A	C7	C8	H9	179.5°	179.8°
C7	C6A	C11	H11	179.2°	180.0°
C11	C6A	C7	C8	0.5°	0.0°
C6A	C11	C10	H11	180.0°	179.7°
C6A	C11	C10	C9	1.2°	0.6°
C6A	C11	C10	H12	178.8°	180.0°
C11	C6A	C7	H14	179.5°	180.0°
C7	C8	C9	H9	180.0°	179.7°
C7	C8	C9	C10	0.9°	0.4°
C7	C8	C9	O12	179.7°	179.7°
C11	C10	C9	C8	1.2°	0.6°
C11	C10	C9	H12	180.0°	179.4°
C11	C10	C9	O12	179.4°	179.5°
C8	C9	C10	O12	179.5°	179.9°
C8	C9	C10	H12	178.8°	180.0°
C8	C9	O12	H13	180.0°	90.0°
C9	C8	C7	H14	179.5°	180.0°
C10	C9	C8	H9	179.1°	179.9°
C9	C10	C11	H11	178.8°	179.7°
C10	C9	O12	H13	0.6°	90.1°
O12	C9	C8	H9	0.3°	0.0°
O12	C9	C10	H12	0.6°	0.1°
H5	C5	C4	H4	176.9°	177.8°
H5	C5	C6	H61	53.1°	65.0°
H5	C5	C6	H62	67.3°	175.0°
H4	C4	O4	HO4	60.6°	59.9°
H4	C4	C3	H3	171.6°	177.2°
H3	C3	O3	HO3	59.9°	59.8°
H3	C3	C2	H2	175.8°	177.2°
H2	C2	O2	HO2	61.3°	60.1°
H2	C2	C1	H1	177.7°	177.7°
H9	C8	C7	H14	0.6°	0.3°
H11	C11	C10	H12	1.2°	0.3°
H61	C6	O6	HO6	60.2°	59.9°
H62	C6	O6	HO6	60.2°	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:	5OX3