A1BO6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.46Å	1.45Å
N	N1	sing	1.28Å	1.38Å
N1	C1	doub	1.31Å	1.30Å
C2	C1	sing	1.48Å	1.51Å
O	C2	doub	1.22Å	1.22Å
N2	C2	sing	1.35Å	1.34Å
C3	N2	sing	1.46Å	1.46Å
C4	C3	sing	1.53Å	1.52Å
C5	C4	sing	1.51Å	1.49Å
C5	C6	doub	1.34Å	1.34Å	Aromatic
C6	O1	sing	1.35Å	1.37Å	Aromatic
O1	C7	sing	1.34Å	1.35Å	Aromatic
C7	N3	doub	1.30Å	1.29Å	Aromatic
N3	C5	sing	1.35Å	1.38Å	Aromatic
C1	C8	sing	1.47Å	1.48Å
C8	C9	doub	1.39Å	1.40Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C10	C11	doub	1.39Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.39Å	1.40Å	Aromatic
C8	C13	sing	1.41Å	1.40Å	Aromatic
C13	C14	sing	1.47Å	1.46Å
N	C14	sing	1.35Å	1.38Å
C14	O2	doub	1.22Å	1.21Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.08Å	1.08Å
C7	H9	sing	1.08Å	1.08Å
C10	H11	sing	1.08Å	1.08Å
C	H1	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C12	H13	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å
C9	H10	sing	1.08Å	1.08Å
N2	H3	sing	0.97Å	1.00Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	N1	112.9°	118.2°
C	N	C14	120.7°	118.2°
N	C	H1	109.5°	109.5°
N	C	H	109.5°	109.4°
N	C	H2	109.5°	109.5°
N	N1	C1	118.7°	124.3°
N1	N	C14	126.3°	123.5°
N1	C1	C2	114.8°	120.4°
N1	C1	C8	122.3°	119.2°
C1	C2	O	120.5°	120.0°
C1	C2	N2	116.6°	120.0°
C2	C1	C8	122.5°	120.4°
O	C2	N2	122.9°	120.0°
C2	N2	C3	120.9°	120.0°
C2	N2	H3	119.5°	120.0°
N2	C3	C4	111.5°	109.5°
C3	N2	H3	119.5°	120.0°
N2	C3	H4	109.0°	109.5°
N2	C3	H5	108.9°	109.5°
C3	C4	C5	111.4°	109.5°
C3	C4	H6	109.0°	109.5°
C3	C4	H7	109.0°	109.4°
C4	C3	H4	109.0°	109.5°
C4	C3	H5	109.0°	109.4°
C4	C5	C6	129.6°	126.2°
C4	C5	N3	121.7°	126.1°
C5	C4	H6	108.9°	109.5°
C5	C4	H7	109.0°	109.5°
C5	C6	O1	108.9°	107.1°
C6	C5	N3	108.7°	107.7°
C5	C6	H8	125.6°	126.5°
C6	O1	C7	103.0°	107.8°
O1	C6	H8	125.6°	126.4°
O1	C7	N3	115.4°	108.8°
O1	C7	H9	122.3°	125.6°
C7	N3	C5	104.1°	108.7°
N3	C7	H9	122.3°	125.6°
C1	C8	C9	123.3°	122.8°
C1	C8	C13	117.3°	117.4°
C8	C9	C10	120.2°	119.4°
C9	C8	C13	119.4°	119.8°
C8	C9	H10	119.9°	120.3°
C9	C10	C11	120.2°	120.8°
C9	C10	H11	119.9°	119.6°
C10	C9	H10	119.9°	120.3°
C10	C11	C12	120.4°	120.8°
C11	C10	H11	119.9°	119.6°
C10	C11	H12	119.8°	119.6°
C11	C12	C13	120.0°	119.3°
C11	C12	H13	120.0°	120.4°
C12	C11	H12	119.8°	119.6°
C12	C13	C8	119.7°	119.9°
C12	C13	C14	120.0°	122.9°
C13	C12	H13	120.0°	120.3°
C8	C13	C14	120.3°	117.2°
C13	C14	N	114.9°	118.4°
C13	C14	O2	124.4°	120.8°
N	C14	O2	120.6°	120.8°
H6	C4	H7	109.5°	109.5°
H1	C	H	109.5°	109.5°
H1	C	H2	109.5°	109.4°
H	C	H2	109.5°	109.5°
H4	C3	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	N1	C14	177.9°	179.9°
C	N	N1	C1	178.8°	179.9°
C	N	C14	C13	178.6°	179.9°
C	N	C14	O2	3.3°	0.1°
N	C	H1	H	120.0°	120.0°
N	C	H1	H2	120.0°	120.0°
N	C	H	H2	120.0°	120.0°
N	N1	C1	C2	172.6°	180.0°
N	N1	C1	C8	0.4°	0.0°
N1	N	C14	C13	3.6°	0.1°
N1	N	C14	O2	179.0°	180.0°
N1	N	C	H1	0.0°	0.0°
N1	N	C	H	120.0°	120.0°
N1	N	C	H2	120.0°	120.0°
N1	C1	C2	C8	173.0°	180.0°
N1	C1	C2	O	143.8°	180.0°
N1	C1	C2	N2	34.7°	0.0°
N1	C1	C8	C9	175.2°	180.0°
N1	C1	C8	C13	3.3°	0.1°
C1	N1	N	C14	3.3°	0.0°
C1	C2	O	N2	178.4°	180.0°
C1	C2	N2	C3	170.2°	180.0°
C2	C1	C8	C9	12.3°	0.0°
C2	C1	C8	C13	169.1°	180.0°
C1	C2	N2	H3	9.8°	0.1°
O	C2	N2	C3	8.3°	0.0°
O	C2	C1	C8	29.2°	0.1°
O	C2	N2	H3	171.7°	180.0°
C2	N2	C3	H3	180.0°	179.9°
C2	N2	C3	C4	156.6°	180.0°
N2	C2	C1	C8	152.3°	180.0°
C2	N2	C3	H4	36.3°	60.0°
C2	N2	C3	H5	83.1°	60.1°
N2	C3	C4	H4	120.3°	120.0°
N2	C3	C4	H5	120.3°	120.0°
N2	C3	C4	C5	67.8°	180.0°
N2	C3	C4	H6	171.9°	60.0°
N2	C3	C4	H7	52.5°	60.0°
N2	C3	H4	H5	119.1°	120.1°
C3	C4	C5	H6	120.3°	120.0°
C3	C4	C5	H7	120.3°	119.9°
C3	C4	C5	C6	143.5°	125.0°
C3	C4	C5	N3	35.3°	55.1°
C3	C4	H6	H7	119.1°	120.0°
C4	C3	N2	H3	23.4°	0.0°
C4	C3	H4	H5	119.1°	120.0°
C4	C5	C6	N3	178.9°	179.9°
C4	C5	C6	O1	178.6°	180.0°
C4	C5	N3	C7	177.9°	180.0°
C5	C4	H6	H7	119.1°	120.1°
C4	C5	C6	H8	1.4°	0.0°
C5	C4	C3	H4	52.5°	60.0°
C5	C4	C3	H5	171.9°	60.0°
C5	C6	O1	H8	180.0°	180.0°
C5	C6	O1	C7	0.6°	0.0°
C6	C5	N3	C7	1.1°	0.0°
C6	C5	C4	H6	96.2°	115.0°
C6	C5	C4	H7	23.2°	5.1°
C6	O1	C7	N3	1.4°	0.0°
O1	C6	C5	N3	0.3°	0.0°
C6	O1	C7	H9	178.5°	180.0°
O1	C7	N3	H9	180.0°	180.0°
O1	C7	N3	C5	1.6°	0.0°
C7	O1	C6	H8	179.4°	180.0°
N3	C5	C4	H6	85.0°	64.9°
N3	C5	C4	H7	155.6°	175.0°
N3	C5	C6	H8	179.7°	179.9°
C5	N3	C7	H9	178.4°	180.0°
C1	C8	C9	C13	178.5°	179.9°
C1	C8	C9	C10	179.3°	180.0°
C1	C8	C13	C12	177.8°	180.0°
C1	C8	C13	C14	2.9°	0.1°
C1	C8	C9	H10	0.7°	0.1°
C8	C9	C10	H10	180.0°	179.9°
C8	C9	C10	C11	0.2°	0.0°
C9	C8	C13	C12	3.6°	0.1°
C9	C8	C13	C14	175.8°	180.0°
C8	C9	C10	H11	179.7°	180.0°
C9	C10	C11	H11	180.0°	180.0°
C9	C10	C11	C12	0.3°	0.0°
C10	C9	C8	C13	2.2°	0.1°
C9	C10	C11	H12	179.8°	180.0°
C10	C11	C12	H12	180.0°	180.0°
C10	C11	C12	C13	1.2°	0.0°
C10	C11	C12	H13	178.8°	180.0°
C11	C10	C9	H10	179.8°	180.0°
C11	C12	C13	H13	180.0°	180.0°
C11	C12	C13	C8	3.1°	0.1°
C11	C12	C13	C14	176.2°	180.0°
C12	C11	C10	H11	179.7°	180.0°
C12	C13	C8	C14	179.4°	179.9°
C12	C13	C14	N	179.1°	179.9°
C12	C13	C14	O2	3.9°	0.0°
C13	C12	C11	H12	178.8°	180.0°
C8	C13	C14	N	0.3°	0.0°
C8	C13	C14	O2	175.5°	180.0°
C8	C13	C12	H13	176.9°	180.0°
C13	C8	C9	H10	177.8°	180.0°
C13	C14	N	O2	175.4°	180.0°
C14	C13	C12	H13	3.8°	0.0°
C14	N	C	H1	178.0°	179.9°
C14	N	C	H	58.0°	60.1°
C14	N	C	H2	61.9°	59.9°
H6	C4	C3	H4	67.8°	180.0°
H6	C4	C3	H5	51.6°	60.0°
H7	C4	C3	H4	172.8°	60.0°
H7	C4	C3	H5	67.8°	180.0°
H11	C10	C11	H12	0.2°	0.0°
H11	C10	C9	H10	0.3°	0.0°
H1	C	H	H2	120.0°	120.0°
H13	C12	C11	H12	1.2°	0.0°
H3	N2	C3	H4	143.7°	119.9°
H3	N2	C3	H5	96.9°	120.0°

Release date:	2025-02-26
Definition date:	2025-01-10
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HV8