A1BN4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.35Å	1.32Å
O	C	doub	1.21Å	1.23Å
C	C1	sing	1.51Å	1.52Å
C1	C2	sing	1.53Å	1.54Å
C2	C3	sing	1.53Å	1.53Å
C3	C4	sing	1.53Å	1.53Å
C4	N1	sing	1.47Å	1.47Å
N1	C5	sing	1.35Å	1.35Å
C5	O1	doub	1.21Å	1.22Å
C6	C5	sing	1.51Å	1.52Å
C7	C6	sing	1.51Å	1.51Å
C7	C8	doub	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.39Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.38Å	Aromatic
C10	N2	sing	1.32Å	1.34Å	Aromatic
N2	C11	doub	1.32Å	1.40Å	Aromatic
C11	C7	sing	1.39Å	1.40Å	Aromatic
O2	C11	sing	1.36Å	1.32Å
C12	N1	sing	1.47Å	1.46Å
C1	C12	sing	1.54Å	1.53Å
C4	H8	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C8	H11	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
C3	H6	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C1	H	sing	1.09Å	1.10Å
N	H1	sing	0.97Å	1.00Å
N	H2	sing	0.97Å	1.00Å
O2	H14	sing	0.97Å	0.95Å
C9	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	O	123.0°	120.0°
N	C	C1	115.8°	120.0°
C	N	H1	120.0°	120.0°
C	N	H2	120.0°	120.0°
O	C	C1	121.1°	120.0°
C	C1	C2	112.1°	109.5°
C	C1	C12	112.5°	109.4°
C	C1	H	108.1°	109.6°
C1	C2	C3	111.1°	109.5°
C2	C1	C12	108.0°	109.2°
C1	C2	H4	109.0°	109.5°
C1	C2	H3	109.1°	109.4°
C2	C1	H	107.9°	109.5°
C2	C3	C4	111.2°	109.3°
C2	C3	H6	109.0°	109.5°
C2	C3	H5	109.0°	109.5°
C3	C2	H4	109.1°	109.5°
C3	C2	H3	109.1°	109.5°
C3	C4	N1	110.9°	108.8°
C3	C4	H8	109.1°	109.6°
C3	C4	H7	109.1°	109.7°
C4	C3	H6	109.0°	109.5°
C4	C3	H5	109.0°	109.5°
C4	N1	C5	125.7°	120.6°
C4	N1	C12	114.0°	118.7°
N1	C4	H8	109.1°	109.6°
N1	C4	H7	109.1°	109.6°
N1	C5	O1	122.0°	120.0°
N1	C5	C6	116.6°	120.0°
C5	N1	C12	120.3°	120.6°
O1	C5	C6	121.4°	120.0°
C5	C6	C7	111.8°	109.4°
C5	C6	H10	108.9°	109.5°
C5	C6	H9	108.9°	109.4°
C6	C7	C8	120.5°	120.4°
C6	C7	C11	123.0°	120.5°
C7	C6	H10	108.9°	109.5°
C7	C6	H9	108.9°	109.5°
C7	C8	C9	120.8°	118.5°
C8	C7	C11	116.5°	119.1°
C7	C8	H11	119.6°	120.8°
C8	C9	C10	119.1°	119.2°
C9	C8	H11	119.6°	120.7°
C8	C9	H12	120.5°	120.4°
C9	C10	N2	123.8°	120.9°
C9	C10	H13	118.1°	119.5°
C10	C9	H12	120.5°	120.4°
C10	N2	C11	116.1°	121.6°
N2	C10	H13	118.1°	119.6°
N2	C11	C7	123.7°	120.6°
N2	C11	O2	110.9°	119.7°
C7	C11	O2	125.3°	119.7°
C11	O2	H14	109.5°	114.0°
N1	C12	C1	108.9°	108.5°
N1	C12	H16	109.6°	109.6°
N1	C12	H15	109.6°	109.6°
C1	C12	H16	109.6°	109.6°
C1	C12	H15	109.6°	109.9°
C12	C1	H	108.0°	109.6°
H8	C4	H7	109.5°	109.5°
H10	C6	H9	109.5°	109.5°
H6	C3	H5	109.5°	109.5°
H4	C2	H3	109.5°	109.4°
H16	C12	H15	109.5°	109.6°
H1	N	H2	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	O	C1	178.7°	180.0°
N	C	C1	C2	112.4°	179.9°
N	C	C1	C12	125.7°	60.3°
N	C	C1	H	6.5°	59.9°
C	N	H1	H2	180.0°	180.0°
O	C	C1	C2	68.8°	0.0°
O	C	C1	C12	53.1°	119.7°
O	C	C1	H	172.3°	120.1°
O	C	N	H1	0.0°	180.0°
O	C	N	H2	180.0°	0.0°
C	C1	C2	C12	124.5°	119.8°
C	C1	C2	H	119.0°	120.1°
C	C1	C2	C3	177.3°	178.7°
C	C1	C12	N1	174.8°	174.7°
C	C1	C12	H	119.3°	120.2°
C	C1	C2	H4	57.1°	61.2°
C	C1	C2	H3	62.4°	58.7°
C	C1	C12	H16	54.9°	65.6°
C	C1	C12	H15	65.3°	54.9°
C1	C	N	H1	178.8°	0.0°
C1	C	N	H2	1.3°	180.0°
C1	C2	C3	H4	120.2°	120.1°
C1	C2	C3	H3	120.3°	120.0°
C1	C2	C3	C4	53.2°	61.4°
C2	C1	C12	N1	60.9°	54.9°
C2	C1	C12	H	116.5°	120.0°
C1	C2	C3	H6	67.1°	178.6°
C1	C2	C3	H5	173.4°	58.6°
C1	C2	H4	H3	119.2°	119.9°
C2	C1	C12	H16	179.1°	174.5°
C2	C1	C12	H15	59.0°	64.9°
C2	C3	C4	H6	120.3°	120.0°
C2	C3	C4	H5	120.2°	120.0°
C2	C3	C4	N1	50.1°	54.6°
C3	C2	C1	C12	58.2°	61.5°
C2	C3	C4	H8	170.3°	65.2°
C2	C3	C4	H7	70.2°	174.5°
C2	C3	H6	H5	119.2°	120.1°
C3	C2	H4	H3	119.2°	120.0°
C3	C2	C1	H	58.4°	58.5°
C3	C4	N1	H8	120.2°	119.8°
C3	C4	N1	H7	120.2°	120.0°
C3	C4	N1	C5	123.2°	126.4°
C3	C4	N1	C12	55.7°	53.9°
C3	C4	H8	H7	119.3°	120.4°
C4	C3	H6	H5	119.2°	120.0°
C4	C3	C2	H4	173.4°	58.7°
C4	C3	C2	H3	67.1°	178.7°
C4	N1	C5	C12	178.9°	179.7°
C4	N1	C5	O1	169.2°	180.0°
C4	N1	C5	C6	12.1°	0.0°
C4	N1	C12	C1	61.6°	54.0°
N1	C4	H8	H7	119.3°	120.3°
N1	C4	C3	H6	70.2°	174.6°
N1	C4	C3	H5	170.3°	65.4°
C4	N1	C12	H16	178.5°	173.6°
C4	N1	C12	H15	58.3°	66.0°
N1	C5	O1	C6	178.6°	180.0°
N1	C5	C6	C7	133.0°	180.0°
C5	N1	C12	C1	117.4°	126.4°
C5	N1	C4	H8	3.0°	113.8°
C5	N1	C4	H7	116.5°	6.5°
N1	C5	C6	H10	106.7°	60.0°
N1	C5	C6	H9	12.6°	60.0°
C5	N1	C12	H16	2.5°	6.7°
C5	N1	C12	H15	122.7°	113.6°
O1	C5	C6	C7	48.3°	0.0°
O1	C5	N1	C12	12.0°	0.3°
O1	C5	C6	H10	72.0°	120.0°
O1	C5	C6	H9	168.6°	120.0°
C5	C6	C7	H10	120.3°	120.0°
C5	C6	C7	H9	120.4°	119.9°
C5	C6	C7	C8	118.6°	100.0°
C5	C6	C7	C11	58.7°	80.3°
C6	C5	N1	C12	166.7°	179.7°
C5	C6	H10	H9	118.9°	120.0°
C6	C7	C8	C11	177.5°	179.7°
C6	C7	C8	C9	176.5°	180.0°
C6	C7	C11	N2	174.8°	179.9°
C6	C7	C11	O2	8.9°	0.0°
C7	C6	H10	H9	118.9°	120.0°
C6	C7	C8	H11	3.5°	0.1°
C7	C8	C9	H11	180.0°	179.9°
C7	C8	C9	C10	0.9°	0.1°
C8	C7	C11	N2	2.6°	0.3°
C8	C7	C11	O2	173.7°	179.8°
C8	C7	C6	H10	1.7°	20.1°
C8	C7	C6	H9	121.0°	140.1°
C7	C8	C9	H12	179.0°	180.0°
C8	C9	C10	H12	180.0°	179.9°
C8	C9	C10	N2	1.5°	0.3°
C9	C8	C7	C11	1.0°	0.2°
C8	C9	C10	H13	178.5°	180.0°
C9	C10	N2	H13	180.0°	179.7°
C9	C10	N2	C11	0.0°	0.2°
C10	C9	C8	H11	179.1°	180.0°
C10	N2	C11	C7	2.1°	0.1°
C10	N2	C11	O2	174.6°	180.0°
N2	C10	C9	H12	178.5°	179.8°
N2	C11	C7	O2	176.3°	179.9°
C11	N2	C10	H13	180.0°	179.9°
N2	C11	O2	H14	0.0°	89.9°
C11	C7	C6	H10	179.0°	159.7°
C11	C7	C6	H9	61.7°	39.7°
C11	C7	C8	H11	179.0°	179.7°
C7	C11	O2	H14	176.8°	90.0°
N1	C12	C1	H16	119.9°	119.6°
N1	C12	C1	H15	119.9°	119.8°
C12	N1	C4	H8	175.9°	65.9°
C12	N1	C4	H7	64.5°	173.8°
N1	C12	H16	H15	120.2°	120.3°
N1	C12	C1	H	55.6°	65.1°
C12	C1	C2	H4	178.4°	58.6°
C12	C1	C2	H3	62.1°	178.5°
C1	C12	H16	H15	120.2°	120.7°
H8	C4	C3	H6	50.1°	54.8°
H8	C4	C3	H5	69.4°	174.8°
H7	C4	C3	H6	169.6°	65.5°
H7	C4	C3	H5	50.1°	54.6°
H11	C8	C9	H12	1.0°	0.1°
H13	C10	C9	H12	1.5°	0.1°
H6	C3	C2	H4	53.1°	61.3°
H6	C3	C2	H3	172.6°	58.7°
H5	C3	C2	H4	66.4°	178.6°
H5	C3	C2	H3	53.1°	61.4°
H4	C2	C1	H	61.9°	178.6°
H3	C2	C1	H	178.6°	61.5°
H16	C12	C1	H	64.4°	54.5°
H15	C12	C1	H	175.5°	175.1°

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