A1BN0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.47Å	1.46Å
N	C1	sing	1.36Å	1.36Å	Aromatic
C1	N1	doub	1.30Å	1.31Å	Aromatic
N1	C2	sing	1.36Å	1.39Å	Aromatic
C2	C3	doub	1.40Å	1.40Å	Aromatic
C3	N2	sing	1.40Å	1.40Å
N2	C4	sing	1.35Å	1.34Å
O	C4	doub	1.22Å	1.22Å
C4	N3	sing	1.35Å	1.36Å
N3	C5	sing	1.47Å	1.48Å
C5	C6	sing	1.53Å	1.52Å
C6	C7	sing	1.53Å	1.53Å
C7	C8	sing	1.53Å	1.53Å
C8	C9	sing	1.51Å	1.52Å
N4	C9	sing	1.35Å	1.32Å
C9	O1	doub	1.21Å	1.23Å
C10	C8	sing	1.53Å	1.53Å
N3	C10	sing	1.47Å	1.46Å
C11	C3	sing	1.38Å	1.40Å	Aromatic
C12	C11	doub	1.39Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C14	C13	doub	1.39Å	1.38Å	Aromatic
C2	C14	sing	1.40Å	1.39Å	Aromatic
N	C14	sing	1.38Å	1.38Å	Aromatic
C5	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C8	H	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C10	H15	sing	1.09Å	1.10Å
C13	H18	sing	1.08Å	1.08Å
N4	H12	sing	0.97Å	1.00Å
N4	H13	sing	0.97Å	1.00Å
N2	H5	sing	0.97Å	1.00Å
C11	H16	sing	1.08Å	1.08Å
C12	H17	sing	1.08Å	1.08Å
C	H3	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C1	H4	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	C1	127.5°	126.3°
C	N	C14	126.0°	126.4°
N	C	H3	109.5°	109.5°
N	C	H1	109.5°	109.5°
N	C	H2	109.4°	109.5°
N	C1	N1	114.1°	110.0°
C1	N	C14	106.1°	107.3°
N	C1	H4	123.0°	125.0°
C1	N1	C2	103.7°	109.6°
N1	C1	H4	122.9°	125.0°
N1	C2	C3	129.9°	133.5°
N1	C2	C14	110.6°	107.0°
C2	C3	N2	118.7°	120.2°
C2	C3	C11	118.2°	119.6°
C3	C2	C14	119.4°	119.4°
C3	N2	C4	120.2°	120.0°
N2	C3	C11	123.1°	120.2°
C3	N2	H5	119.9°	120.0°
N2	C4	O	121.4°	120.0°
N2	C4	N3	116.0°	120.0°
C4	N2	H5	119.9°	120.0°
O	C4	N3	122.6°	120.0°
C4	N3	C5	124.1°	120.7°
C4	N3	C10	116.7°	120.6°
N3	C5	C6	111.7°	108.8°
C5	N3	C10	114.9°	118.7°
N3	C5	H6	108.9°	109.6°
N3	C5	H7	108.9°	109.6°
C5	C6	C7	110.5°	109.3°
C6	C5	H6	108.9°	109.6°
C6	C5	H7	108.9°	109.6°
C5	C6	H8	109.2°	109.5°
C5	C6	H9	109.2°	109.5°
C6	C7	C8	110.5°	109.5°
C7	C6	H8	109.2°	109.5°
C7	C6	H9	109.2°	109.5°
C6	C7	H10	109.2°	109.4°
C6	C7	H11	109.2°	109.4°
C7	C8	C9	111.5°	109.5°
C7	C8	C10	109.2°	109.3°
C8	C7	H10	109.2°	109.5°
C8	C7	H11	109.2°	109.5°
C7	C8	H	109.1°	109.5°
C8	C9	N4	115.9°	120.0°
C8	C9	O1	120.9°	120.0°
C9	C8	C10	108.4°	109.5°
C9	C8	H	109.3°	109.5°
N4	C9	O1	123.2°	120.0°
C9	N4	H12	120.0°	120.1°
C9	N4	H13	120.0°	120.0°
C8	C10	N3	109.7°	108.8°
C10	C8	H	109.2°	109.5°
C8	C10	H14	109.4°	109.6°
C8	C10	H15	109.4°	109.6°
N3	C10	H14	109.4°	109.6°
N3	C10	H15	109.4°	109.6°
C3	C11	C12	121.0°	120.4°
C3	C11	H16	119.5°	119.8°
C11	C12	C13	120.9°	120.6°
C12	C11	H16	119.5°	119.8°
C11	C12	H17	119.5°	119.7°
C12	C13	C14	117.7°	119.9°
C12	C13	H18	121.1°	120.0°
C13	C12	H17	119.5°	119.7°
C13	C14	C2	122.6°	120.0°
C13	C14	N	131.9°	134.0°
C14	C13	H18	121.2°	120.0°
C2	C14	N	105.5°	106.0°
H6	C5	H7	109.5°	109.7°
H8	C6	H9	109.5°	109.5°
H10	C7	H11	109.5°	109.5°
H14	C10	H15	109.5°	109.6°
H12	N4	H13	120.0°	120.0°
H3	C	H1	109.4°	109.4°
H3	C	H2	109.5°	109.5°
H1	C	H2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C1	C14	172.8°	180.0°
C	N	C1	N1	170.8°	180.0°
C	N	C14	C13	9.9°	0.0°
C	N	C14	C2	170.3°	180.0°
N	C	H3	H1	120.0°	120.0°
N	C	H3	H2	120.0°	120.0°
N	C	H1	H2	120.0°	120.0°
C	N	C1	H4	9.3°	0.0°
N	C1	N1	H4	180.0°	180.0°
N	C1	N1	C2	0.5°	0.0°
C1	N	C14	C13	177.2°	180.0°
C1	N	C14	C2	2.6°	0.0°
C1	N	C	H3	180.0°	90.1°
C1	N	C	H1	60.0°	150.0°
C1	N	C	H2	60.0°	30.0°
C1	N1	C2	C3	178.1°	180.0°
C1	N1	C2	C14	1.2°	0.0°
N1	C1	N	C14	2.0°	0.0°
N1	C2	C3	C14	179.3°	179.9°
N1	C2	C3	N2	2.2°	0.1°
N1	C2	C3	C11	178.4°	179.9°
N1	C2	C14	C13	177.4°	180.0°
N1	C2	C14	N	2.4°	0.0°
C2	N1	C1	H4	179.5°	180.0°
C2	C3	N2	C11	179.4°	180.0°
C2	C3	N2	C4	87.6°	161.4°
C2	C3	C11	C12	0.3°	0.0°
C3	C2	C14	C13	3.2°	0.0°
C3	C2	C14	N	177.0°	180.0°
C2	C3	N2	H5	92.5°	18.6°
C2	C3	C11	H16	179.7°	180.0°
C3	N2	C4	H5	180.0°	180.0°
C3	N2	C4	O	0.3°	4.9°
C3	N2	C4	N3	178.2°	175.2°
N2	C3	C11	C12	179.1°	180.0°
N2	C3	C2	C14	177.1°	180.0°
N2	C3	C11	H16	0.9°	0.0°
N2	C4	O	N3	178.4°	179.9°
N2	C4	N3	C5	3.1°	174.9°
N2	C4	N3	C10	152.6°	5.4°
C4	N2	C3	C11	93.0°	18.6°
O	C4	N3	C5	178.5°	5.2°
O	C4	N3	C10	25.9°	174.5°
O	C4	N2	H5	179.8°	175.1°
C4	N3	C5	C10	156.1°	179.8°
C4	N3	C5	C6	102.3°	126.2°
C4	N3	C10	C8	101.0°	126.2°
C4	N3	C5	H6	137.4°	114.1°
C4	N3	C5	H7	18.0°	6.4°
C4	N3	C10	H14	139.0°	6.3°
C4	N3	C10	H15	19.1°	114.0°
N3	C4	N2	H5	1.7°	4.8°
N3	C5	C6	H6	120.3°	119.8°
N3	C5	C6	H7	120.3°	119.8°
N3	C5	C6	C7	51.4°	54.7°
C5	N3	C10	C8	56.9°	53.6°
N3	C5	H6	H7	119.0°	120.4°
N3	C5	C6	H8	171.6°	174.6°
N3	C5	C6	H9	68.7°	65.3°
C5	N3	C10	H14	63.1°	173.5°
C5	N3	C10	H15	177.0°	66.2°
C5	C6	C7	H8	120.2°	120.0°
C5	C6	C7	H9	120.1°	120.0°
C5	C6	C7	C8	55.2°	61.4°
C6	C5	N3	C10	53.7°	53.6°
C6	C5	H6	H7	119.0°	120.3°
C5	C6	H8	H9	119.5°	120.1°
C5	C6	C7	H10	64.9°	58.7°
C5	C6	C7	H11	175.4°	178.6°
C6	C7	C8	H10	120.2°	120.0°
C6	C7	C8	H11	120.2°	120.0°
C6	C7	C8	C9	178.5°	178.7°
C6	C7	C8	C10	58.7°	61.4°
C7	C6	C5	H6	68.9°	65.2°
C7	C6	C5	H7	171.7°	174.4°
C7	C6	H8	H9	119.5°	120.1°
C6	C7	H10	H11	119.5°	119.9°
C6	C7	C8	H	60.6°	58.6°
C7	C8	C9	C10	120.2°	119.8°
C7	C8	C9	H	120.8°	120.1°
C7	C8	C9	N4	108.5°	180.0°
C7	C8	C9	O1	73.6°	0.0°
C7	C8	C10	H	119.3°	120.0°
C7	C8	C10	N3	58.2°	54.7°
C8	C7	C6	H8	175.4°	178.7°
C8	C7	C6	H9	64.9°	58.6°
C8	C7	H10	H11	119.5°	120.1°
C7	C8	C10	H14	61.9°	174.5°
C7	C8	C10	H15	178.2°	65.1°
C8	C9	N4	O1	177.8°	180.0°
C9	C8	C10	H	119.1°	120.1°
C9	C8	C10	N3	179.8°	174.6°
C9	C8	C7	H10	58.3°	61.3°
C9	C8	C7	H11	61.3°	58.7°
C9	C8	C10	H14	59.8°	65.6°
C9	C8	C10	H15	60.1°	54.8°
C8	C9	N4	H12	177.8°	0.1°
C8	C9	N4	H13	2.2°	180.0°
N4	C9	C8	C10	131.2°	60.2°
N4	C9	C8	H	12.2°	59.9°
C9	N4	H12	H13	180.0°	180.0°
O1	C9	C8	C10	46.6°	119.8°
O1	C9	C8	H	165.6°	120.1°
O1	C9	N4	H12	0.0°	180.0°
O1	C9	N4	H13	180.0°	0.0°
C8	C10	N3	H14	120.0°	119.9°
C8	C10	N3	H15	120.1°	119.8°
C10	C8	C7	H10	61.5°	58.6°
C10	C8	C7	H11	178.9°	178.6°
C8	C10	H14	H15	119.9°	120.4°
C10	N3	C5	H6	66.6°	66.2°
C10	N3	C5	H7	174.1°	173.3°
N3	C10	C8	H	61.1°	65.3°
N3	C10	H14	H15	119.9°	120.3°
C3	C11	C12	H16	180.0°	179.9°
C3	C11	C12	C13	1.0°	0.1°
C11	C3	C2	C14	2.4°	0.0°
C11	C3	N2	H5	86.9°	161.4°
C3	C11	C12	H17	179.0°	180.0°
C11	C12	C13	H17	180.0°	179.9°
C11	C12	C13	C14	0.3°	0.1°
C11	C12	C13	H18	179.8°	179.9°
C12	C13	C14	H18	180.0°	179.9°
C12	C13	C14	C2	1.9°	0.0°
C12	C13	C14	N	178.4°	180.0°
C13	C12	C11	H16	179.0°	180.0°
C13	C14	C2	N	179.8°	180.0°
C14	C13	C12	H17	179.8°	180.0°
C2	C14	C13	H18	178.1°	179.9°
N	C14	C13	H18	1.6°	0.1°
C14	N	C	H3	8.6°	89.9°
C14	N	C	H1	111.4°	30.0°
C14	N	C	H2	128.6°	150.0°
C14	N	C1	H4	178.0°	180.0°
H6	C5	C6	H8	51.2°	54.8°
H6	C5	C6	H9	170.9°	174.8°
H7	C5	C6	H8	68.1°	65.6°
H7	C5	C6	H9	51.6°	54.5°
H8	C6	C7	H10	55.2°	61.3°
H8	C6	C7	H11	64.4°	58.6°
H9	C6	C7	H10	174.9°	178.6°
H9	C6	C7	H11	55.3°	61.4°
H10	C7	C8	H	179.3°	178.6°
H11	C7	C8	H	59.6°	61.3°
H	C8	C10	H14	178.9°	54.5°
H	C8	C10	H15	58.9°	174.9°
H18	C13	C12	H17	0.2°	0.0°
H16	C11	C12	H17	1.0°	0.1°
H3	C	H1	H2	120.0°	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:	7HYZ