A1BN1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.50Å
C1	C2	sing	1.41Å	1.40Å	Aromatic
C2	C3	doub	1.35Å	1.34Å	Aromatic
C3	C4	sing	1.51Å	1.48Å
C4	N	sing	1.46Å	1.45Å
N	C5	sing	1.35Å	1.34Å
C5	O	doub	1.22Å	1.24Å
C6	C5	sing	1.47Å	1.48Å
C6	C7	doub	1.36Å	1.37Å	Aromatic
C7	N1	sing	1.35Å	1.37Å	Aromatic
C8	N1	sing	1.47Å	1.46Å
N1	C9	sing	1.38Å	1.38Å	Aromatic
C9	C10	doub	1.39Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.39Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C13	C14	doub	1.39Å	1.39Å	Aromatic
C14	C6	sing	1.47Å	1.45Å	Aromatic
C9	C14	sing	1.40Å	1.41Å	Aromatic
O1	C3	sing	1.34Å	1.35Å	Aromatic
N2	O1	sing	1.21Å	1.42Å	Aromatic
C1	N2	doub	1.30Å	1.36Å	Aromatic
C4	H5	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C7	H7	sing	1.08Å	1.08Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C10	H11	sing	1.08Å	1.08Å
C13	H14	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å
N	H6	sing	0.97Å	1.00Å
C2	H3	sing	1.08Å	1.08Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	127.8°	126.9°
C	C1	N2	121.5°	126.8°
C1	C	H	109.5°	109.4°
C1	C	H2	109.5°	109.4°
C1	C	H1	109.5°	109.4°
C1	C2	C3	105.8°	104.0°
C2	C1	N2	110.7°	106.4°
C1	C2	H3	127.1°	128.0°
C2	C3	C4	132.6°	126.8°
C2	C3	O1	110.4°	106.4°
C3	C2	H3	127.1°	128.0°
C3	C4	N	113.6°	109.5°
C4	C3	O1	116.9°	126.7°
C3	C4	H5	108.4°	109.4°
C3	C4	H4	108.4°	109.5°
C4	N	C5	121.0°	120.0°
N	C4	H5	108.4°	109.5°
N	C4	H4	108.4°	109.5°
C4	N	H6	119.5°	120.0°
N	C5	O	122.7°	120.0°
N	C5	C6	116.0°	120.0°
C5	N	H6	119.5°	120.0°
O	C5	C6	121.3°	120.0°
C5	C6	C7	126.5°	126.7°
C5	C6	C14	127.4°	126.8°
C6	C7	N1	110.5°	109.7°
C7	C6	C14	106.1°	106.5°
C6	C7	H7	124.8°	125.1°
C7	N1	C8	125.6°	124.8°
C7	N1	C9	108.6°	110.5°
N1	C7	H7	124.7°	125.1°
C8	N1	C9	125.7°	124.7°
N1	C8	H9	109.5°	109.4°
N1	C8	H10	109.5°	109.5°
N1	C8	H8	109.5°	109.5°
N1	C9	C10	130.3°	133.2°
N1	C9	C14	108.0°	107.4°
C9	C10	C11	118.4°	119.9°
C10	C9	C14	121.7°	119.4°
C9	C10	H11	120.8°	120.1°
C10	C11	C12	120.6°	120.6°
C11	C10	H11	120.7°	120.0°
C10	C11	H12	119.7°	119.7°
C11	C12	C13	120.7°	120.3°
C11	C12	H13	119.6°	119.8°
C12	C11	H12	119.7°	119.7°
C12	C13	C14	119.7°	119.7°
C12	C13	H14	120.1°	120.2°
C13	C12	H13	119.7°	119.9°
C13	C14	C6	134.4°	134.0°
C13	C14	C9	118.8°	120.1°
C14	C13	H14	120.1°	120.2°
C6	C14	C9	106.8°	105.9°
C3	O1	N2	108.3°	111.5°
O1	N2	C1	104.7°	111.6°
H5	C4	H4	109.5°	109.4°
H9	C8	H10	109.5°	109.4°
H9	C8	H8	109.4°	109.4°
H10	C8	H8	109.5°	109.5°
H	C	H2	109.5°	109.5°
H	C	H1	109.4°	109.4°
H2	C	H1	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	N2	179.9°	179.8°
C	C1	C2	C3	179.8°	180.0°
C	C1	N2	O1	179.3°	179.9°
C	C1	C2	H3	0.2°	0.1°
C1	C	H	H2	120.0°	120.0°
C1	C	H	H1	120.0°	119.9°
C1	C	H2	H1	120.0°	120.0°
C1	C2	C3	H3	180.0°	179.9°
C1	C2	C3	C4	174.9°	180.0°
C1	C2	C3	O1	1.1°	0.2°
C2	C1	N2	O1	0.6°	0.1°
C2	C1	C	H	179.9°	89.9°
C2	C1	C	H2	60.1°	150.0°
C2	C1	C	H1	59.9°	30.0°
C2	C3	C4	O1	175.8°	179.7°
C2	C3	C4	N	131.2°	90.0°
C2	C3	O1	N2	1.5°	0.2°
C3	C2	C1	N2	0.3°	0.2°
C2	C3	C4	H5	10.6°	30.0°
C2	C3	C4	H4	108.2°	150.0°
C3	C4	N	H5	120.6°	120.0°
C3	C4	N	H4	120.6°	120.0°
C3	C4	N	C5	102.3°	180.0°
C4	C3	O1	N2	175.2°	180.0°
C3	C4	H5	H4	118.1°	120.0°
C3	C4	N	H6	77.7°	0.0°
C4	C3	C2	H3	5.1°	0.0°
C4	N	C5	H6	180.0°	180.0°
C4	N	C5	O	1.4°	0.0°
C4	N	C5	C6	177.3°	180.0°
N	C4	C3	O1	53.0°	90.3°
N	C4	H5	H4	118.1°	120.0°
N	C5	O	C6	178.6°	180.0°
N	C5	C6	C7	2.3°	0.1°
N	C5	C6	C14	178.9°	180.0°
C5	N	C4	H5	137.1°	60.0°
C5	N	C4	H4	18.3°	60.0°
O	C5	C6	C7	179.0°	179.9°
O	C5	C6	C14	0.2°	0.0°
O	C5	N	H6	178.6°	180.0°
C5	C6	C7	C14	179.0°	179.9°
C5	C6	C7	N1	178.6°	180.0°
C5	C6	C14	C13	3.7°	0.1°
C5	C6	C14	C9	178.0°	180.0°
C5	C6	C7	H7	1.4°	0.1°
C6	C5	N	H6	2.7°	0.0°
C6	C7	N1	H7	180.0°	179.9°
C6	C7	N1	C8	177.5°	179.7°
C6	C7	N1	C9	0.3°	0.1°
C7	C6	C14	C13	177.3°	180.0°
C7	C6	C14	C9	1.0°	0.0°
C7	N1	C8	C9	177.4°	179.6°
C7	N1	C9	C10	179.0°	180.0°
N1	C7	C6	C14	0.4°	0.1°
C7	N1	C9	C14	0.9°	0.1°
C7	N1	C8	H9	180.0°	90.4°
C7	N1	C8	H10	60.0°	29.6°
C7	N1	C8	H8	60.0°	149.7°
C8	N1	C9	C10	1.2°	0.4°
C8	N1	C9	C14	176.8°	179.7°
C8	N1	C7	H7	2.5°	0.4°
N1	C8	H9	H10	120.0°	120.0°
N1	C8	H9	H8	120.0°	120.0°
N1	C8	H10	H8	120.0°	120.1°
N1	C9	C10	C14	177.8°	179.9°
N1	C9	C10	C11	177.0°	179.9°
N1	C9	C14	C13	177.4°	179.9°
N1	C9	C14	C6	1.2°	0.0°
C9	N1	C7	H7	179.7°	180.0°
C9	N1	C8	H9	2.6°	90.1°
C9	N1	C8	H10	117.4°	150.0°
C9	N1	C8	H8	122.6°	29.9°
N1	C9	C10	H11	3.0°	0.0°
C9	C10	C11	H11	180.0°	180.0°
C9	C10	C11	C12	0.3°	0.0°
C10	C9	C14	C13	0.8°	0.0°
C10	C9	C14	C6	179.4°	180.0°
C9	C10	C11	H12	179.7°	180.0°
C10	C11	C12	H12	180.0°	180.0°
C10	C11	C12	C13	0.3°	0.0°
C11	C10	C9	C14	0.8°	0.0°
C10	C11	C12	H13	179.7°	180.0°
C11	C12	C13	H13	180.0°	180.0°
C11	C12	C13	C14	0.3°	0.0°
C12	C11	C10	H11	179.7°	180.0°
C11	C12	C13	H14	179.7°	180.0°
C12	C13	C14	H14	180.0°	179.9°
C12	C13	C14	C6	178.4°	180.0°
C12	C13	C14	C9	0.3°	0.0°
C13	C12	C11	H12	179.7°	180.0°
C13	C14	C6	C9	178.3°	180.0°
C14	C13	C12	H13	179.7°	180.0°
C14	C6	C7	H7	179.6°	180.0°
C6	C14	C13	H14	1.6°	0.1°
C14	C9	C10	H11	179.2°	180.0°
C9	C14	C13	H14	179.8°	180.0°
C3	O1	N2	C1	1.2°	0.1°
O1	C3	C4	H5	173.6°	149.7°
O1	C3	C4	H4	67.6°	29.8°
O1	C3	C2	H3	178.9°	179.8°
N2	C1	C2	H3	179.7°	179.9°
N2	C1	C	H	0.0°	89.8°
N2	C1	C	H2	120.0°	30.3°
N2	C1	C	H1	120.0°	150.3°
H5	C4	N	H6	42.9°	120.0°
H4	C4	N	H6	161.7°	120.0°
H9	C8	H10	H8	120.0°	120.0°
H11	C10	C11	H12	0.3°	0.0°
H14	C13	C12	H13	0.3°	0.1°
H13	C12	C11	H12	0.3°	0.0°
H	C	H2	H1	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:	7HUH