B0N

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C11	sing	1.43Å	1.43Å
C11	C10	sing	1.51Å	1.51Å
C10	C9	doub	1.38Å	1.39Å	Aromatic
C10	C12	sing	1.38Å	1.39Å	Aromatic
C9	C8	sing	1.38Å	1.38Å	Aromatic
C12	C6	doub	1.38Å	1.39Å	Aromatic
C8	C7	doub	1.38Å	1.38Å	Aromatic
C7	C6	sing	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.51Å	1.51Å
C5	C4	sing	1.51Å	1.51Å
C3	C2	doub	1.36Å	1.39Å	Aromatic
C3	C4	sing	1.39Å	1.40Å	Aromatic
C2	C1	sing	1.40Å	1.39Å	Aromatic
C4	C13	doub	1.37Å	1.39Å	Aromatic
C1	C14	doub	1.40Å	1.38Å	Aromatic
C1	N2	sing	1.35Å	1.38Å	Aromatic
C13	C14	sing	1.39Å	1.38Å	Aromatic
C14	N	sing	1.37Å	1.36Å	Aromatic
N2	N1	doub	1.29Å	1.31Å	Aromatic
N	N1	sing	1.40Å	1.36Å	Aromatic
N	C	sing	1.46Å	1.46Å
C5	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C11	H3	sing	1.09Å	1.10Å
C11	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C3	H10	sing	1.08Å	1.08Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
O	H14	sing	0.97Å	0.95Å
C2	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C11	C10	112.6°	109.5°
O	C11	H3	108.7°	109.4°
O	C11	H4	108.7°	109.5°
C11	O	H14	109.5°	114.1°
C11	C10	C9	120.7°	120.0°
C11	C10	C12	120.6°	120.0°
C10	C11	H3	108.7°	109.5°
C10	C11	H4	108.7°	109.5°
C9	C10	C12	118.6°	120.0°
C10	C9	C8	120.5°	120.0°
C10	C9	H7	119.7°	120.0°
C10	C12	C6	121.6°	120.0°
C10	C12	H8	119.2°	120.0°
C9	C8	C7	120.1°	120.0°
C9	C8	H6	119.9°	120.0°
C8	C9	H7	119.7°	120.0°
C12	C6	C7	118.5°	120.0°
C12	C6	C5	120.4°	120.0°
C6	C12	H8	119.2°	120.0°
C8	C7	C6	120.6°	120.0°
C8	C7	H5	119.7°	120.0°
C7	C8	H6	119.9°	120.0°
C7	C6	C5	120.7°	120.0°
C6	C7	H5	119.7°	120.0°
C6	C5	C4	110.2°	109.4°
C6	C5	H1	109.3°	109.4°
C6	C5	H2	109.3°	109.5°
C5	C4	C3	120.3°	119.8°
C5	C4	C13	119.7°	119.7°
C4	C5	H1	109.3°	109.5°
C4	C5	H2	109.3°	109.5°
C2	C3	C4	121.8°	120.8°
C3	C2	C1	118.2°	119.8°
C2	C3	H10	119.1°	119.6°
C3	C2	H15	120.9°	120.1°
C3	C4	C13	119.8°	120.5°
C4	C3	H10	119.1°	119.6°
C2	C1	C14	119.7°	119.2°
C2	C1	N2	131.6°	133.1°
C1	C2	H15	120.9°	120.1°
C4	C13	C14	117.5°	119.8°
C4	C13	H9	121.3°	120.0°
C14	C1	N2	108.6°	107.7°
C1	C14	C13	123.0°	119.9°
C1	C14	N	104.4°	106.1°
C1	N2	N1	108.4°	110.3°
C13	C14	N	132.5°	134.0°
C14	C13	H9	121.2°	120.1°
C14	N	N1	110.2°	106.5°
C14	N	C	128.3°	126.8°
N2	N1	N	108.3°	109.4°
N1	N	C	121.5°	126.7°
N	C	H11	109.5°	109.5°
N	C	H12	109.5°	109.5°
N	C	H13	109.5°	109.5°
H1	C5	H2	109.5°	109.5°
H3	C11	H4	109.5°	109.4°
H11	C	H12	109.4°	109.4°
H11	C	H13	109.5°	109.5°
H12	C	H13	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C11	C10	H3	120.5°	120.0°
O	C11	C10	H4	120.5°	120.1°
O	C11	C10	C9	77.2°	90.0°
O	C11	C10	C12	99.6°	89.7°
O	C11	H3	H4	118.6°	120.0°
C11	C10	C9	C12	176.8°	179.7°
C11	C10	C9	C8	176.4°	180.0°
C11	C10	C12	C6	174.8°	179.7°
C10	C11	H3	H4	118.6°	120.0°
C11	C10	C9	H7	3.7°	0.0°
C11	C10	C12	H8	5.2°	0.0°
C10	C11	O	H14	180.0°	180.0°
C10	C9	C8	H7	180.0°	179.9°
C9	C10	C12	C6	2.0°	0.6°
C10	C9	C8	C7	0.3°	0.1°
C9	C10	C11	H3	43.3°	150.0°
C9	C10	C11	H4	162.4°	30.1°
C10	C9	C8	H6	179.7°	180.0°
C9	C10	C12	H8	178.1°	179.7°
C12	C10	C9	C8	0.4°	0.3°
C10	C12	C6	H8	180.0°	179.7°
C10	C12	C6	C7	2.8°	0.6°
C10	C12	C6	C5	170.3°	179.7°
C12	C10	C11	H3	140.0°	30.3°
C12	C10	C11	H4	20.9°	150.2°
C12	C10	C9	H7	179.6°	179.7°
C9	C8	C7	H6	180.0°	180.0°
C9	C8	C7	C6	0.6°	0.0°
C9	C8	C7	H5	179.4°	180.0°
C12	C6	C7	C8	2.1°	0.3°
C12	C6	C7	C5	173.1°	179.8°
C12	C6	C5	C4	75.8°	90.3°
C12	C6	C5	H1	164.1°	149.8°
C12	C6	C5	H2	44.3°	29.8°
C12	C6	C7	H5	177.9°	179.8°
C8	C7	C6	H5	180.0°	180.0°
C8	C7	C6	C5	171.0°	180.0°
C7	C8	C9	H7	179.8°	180.0°
C7	C6	C5	C4	97.2°	89.9°
C7	C6	C5	H1	22.9°	30.0°
C7	C6	C5	H2	142.7°	150.0°
C6	C7	C8	H6	179.4°	180.0°
C7	C6	C12	H8	177.2°	179.7°
C6	C5	C4	H1	120.1°	119.9°
C6	C5	C4	H2	120.1°	120.0°
C6	C5	C4	C3	77.2°	90.3°
C6	C5	C4	C13	97.5°	90.1°
C6	C5	H1	H2	119.7°	120.0°
C5	C6	C7	H5	9.0°	0.0°
C5	C6	C12	H8	9.6°	0.0°
C5	C4	C3	C2	172.9°	179.7°
C5	C4	C3	C13	174.7°	179.6°
C5	C4	C13	C14	172.1°	179.9°
C4	C5	H1	H2	119.7°	120.1°
C5	C4	C13	H9	7.9°	0.2°
C5	C4	C3	H10	7.1°	0.3°
C2	C3	C4	H10	180.0°	180.0°
C3	C2	C1	H15	180.0°	180.0°
C2	C3	C4	C13	1.8°	0.0°
C3	C2	C1	C14	2.0°	0.2°
C3	C2	C1	N2	175.1°	180.0°
C4	C3	C2	C1	0.6°	0.0°
C3	C4	C13	C14	2.6°	0.3°
C3	C4	C5	H1	162.7°	29.7°
C3	C4	C5	H2	42.9°	149.7°
C3	C4	C13	H9	177.4°	179.8°
C4	C3	C2	H15	179.4°	180.0°
C2	C1	C14	N2	177.7°	179.8°
C2	C1	C14	C13	1.1°	0.5°
C2	C1	C14	N	178.1°	179.8°
C2	C1	N2	N1	177.3°	179.3°
C1	C2	C3	H10	179.4°	180.0°
C4	C13	C14	C1	1.2°	0.5°
C4	C13	C14	H9	180.0°	179.9°
C4	C13	C14	N	174.8°	179.9°
C13	C4	C5	H1	22.7°	150.0°
C13	C4	C5	H2	142.4°	29.9°
C13	C4	C3	H10	178.2°	180.0°
C1	C14	C13	N	176.0°	179.5°
C14	C1	N2	N1	0.0°	0.5°
C1	C14	N	N1	0.7°	0.5°
C1	C14	N	C	179.1°	179.5°
C1	C14	C13	H9	178.8°	179.5°
C14	C1	C2	H15	178.0°	179.8°
N2	C1	C14	C13	176.5°	179.7°
N2	C1	C14	N	0.4°	0.0°
C1	N2	N1	N	0.4°	0.8°
N2	C1	C2	H15	4.9°	0.0°
C13	C14	N	N1	175.9°	180.0°
C13	C14	N	C	4.4°	0.1°
C14	N	N1	N2	0.7°	0.8°
C14	N	N1	C	179.8°	180.0°
N	C14	C13	H9	5.2°	0.0°
C14	N	C	H11	179.7°	90.0°
C14	N	C	H12	60.3°	150.0°
C14	N	C	H13	59.7°	30.0°
N2	N1	N	C	179.1°	179.2°
N1	N	C	H11	0.0°	90.0°
N1	N	C	H12	120.0°	30.0°
N1	N	C	H13	120.0°	150.0°
N	C	H11	H12	120.0°	120.0°
N	C	H11	H13	120.0°	120.0°
N	C	H12	H13	120.0°	120.0°
H3	C11	O	H14	59.5°	60.0°
H4	C11	O	H14	59.5°	59.9°
H5	C7	C8	H6	0.6°	0.0°
H6	C8	C9	H7	0.2°	0.0°
H10	C3	C2	H15	0.6°	0.0°
H11	C	H12	H13	120.0°	120.0°

Release date:	2018-10-10
Definition date:	2017-09-04
Last modified:	2018-10-05
Release status:	REL
Processing site:	EBI
Derived from:	5OWM