A1BPA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.51Å
C1	N	doub	1.30Å	1.32Å	Aromatic
N	N1	sing	1.40Å	1.37Å	Aromatic
C2	N1	sing	1.47Å	1.46Å
N1	C3	sing	1.37Å	1.36Å	Aromatic
C3	C4	doub	1.39Å	1.39Å	Aromatic
C4	C5	sing	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.48Å	1.49Å
C6	O	doub	1.22Å	1.23Å
N2	C6	sing	1.35Å	1.34Å
C7	N2	sing	1.47Å	1.46Å
C8	C7	sing	1.53Å	1.52Å
C9	C8	sing	1.51Å	1.49Å
C9	C10	doub	1.34Å	1.34Å	Aromatic
C10	O1	sing	1.35Å	1.36Å	Aromatic
O1	C11	sing	1.34Å	1.35Å	Aromatic
C11	N3	doub	1.30Å	1.28Å	Aromatic
N3	C9	sing	1.34Å	1.39Å	Aromatic
C12	C5	doub	1.40Å	1.40Å	Aromatic
C13	C12	sing	1.36Å	1.39Å	Aromatic
C14	C13	doub	1.40Å	1.39Å	Aromatic
C1	C14	sing	1.42Å	1.43Å	Aromatic
C3	C14	sing	1.41Å	1.41Å	Aromatic
C4	H6	sing	1.08Å	1.08Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.08Å	1.08Å
C13	H15	sing	1.08Å	1.08Å
C12	H14	sing	1.08Å	1.08Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
N2	H7	sing	0.97Å	1.00Å
C11	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	N	120.7°	125.7°
C	C1	C14	128.4°	125.7°
C1	C	H	109.5°	109.5°
C1	C	H1	109.5°	109.5°
C1	C	H2	109.4°	109.5°
C1	N	N1	106.2°	109.8°
N	C1	C14	110.8°	108.7°
N	N1	C2	120.2°	125.9°
N	N1	C3	111.9°	108.0°
C2	N1	C3	127.8°	126.0°
N1	C2	H4	109.5°	109.5°
N1	C2	H5	109.5°	109.5°
N1	C2	H3	109.5°	109.4°
N1	C3	C4	131.2°	133.6°
N1	C3	C14	106.3°	106.6°
C3	C4	C5	118.1°	119.7°
C4	C3	C14	122.5°	119.7°
C3	C4	H6	121.0°	120.2°
C4	C5	C6	118.5°	119.9°
C4	C5	C12	120.1°	120.2°
C5	C4	H6	121.0°	120.1°
C5	C6	O	120.6°	120.0°
C5	C6	N2	117.1°	120.0°
C6	C5	C12	121.2°	119.8°
O	C6	N2	122.3°	120.0°
C6	N2	C7	120.4°	120.0°
C6	N2	H7	119.8°	120.0°
N2	C7	C8	111.6°	109.5°
N2	C7	H8	109.0°	109.5°
N2	C7	H9	108.9°	109.5°
C7	N2	H7	119.8°	120.0°
C7	C8	C9	110.5°	109.5°
C8	C7	H8	109.0°	109.5°
C8	C7	H9	109.0°	109.4°
C7	C8	H10	109.2°	109.5°
C7	C8	H11	109.2°	109.5°
C8	C9	C10	129.4°	126.1°
C8	C9	N3	121.9°	126.2°
C9	C8	H10	109.2°	109.5°
C9	C8	H11	109.2°	109.5°
C9	C10	O1	108.7°	107.1°
C10	C9	N3	108.7°	107.7°
C9	C10	H12	125.6°	126.4°
C10	O1	C11	103.5°	107.8°
O1	C10	H12	125.7°	126.5°
O1	C11	N3	115.1°	108.7°
O1	C11	H13	122.4°	125.6°
C11	N3	C9	103.9°	108.7°
N3	C11	H13	122.5°	125.6°
C5	C12	C13	121.2°	120.5°
C5	C12	H14	119.4°	119.7°
C12	C13	C14	119.7°	120.0°
C12	C13	H15	120.2°	120.0°
C13	C12	H14	119.4°	119.7°
C13	C14	C1	136.9°	133.3°
C13	C14	C3	118.4°	119.8°
C14	C13	H15	120.1°	120.0°
C1	C14	C3	104.7°	106.9°
H8	C7	H9	109.5°	109.5°
H10	C8	H11	109.5°	109.5°
H4	C2	H5	109.4°	109.5°
H4	C2	H3	109.5°	109.5°
H5	C2	H3	109.5°	109.4°
H	C	H1	109.5°	109.4°
H	C	H2	109.5°	109.4°
H1	C	H2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	N	C14	179.1°	179.8°
C	C1	N	N1	178.2°	180.0°
C	C1	C14	C13	1.0°	0.2°
C	C1	C14	C3	178.6°	179.8°
C1	C	H	H1	120.0°	120.0°
C1	C	H	H2	120.0°	120.0°
C1	C	H1	H2	120.0°	120.1°
C1	N	N1	C2	175.3°	179.7°
C1	N	N1	C3	1.0°	0.0°
N	C1	C14	C13	179.9°	180.0°
N	C1	C14	C3	0.5°	0.4°
N	C1	C	H	0.0°	89.9°
N	C1	C	H1	120.0°	150.1°
N	C1	C	H2	120.0°	30.0°
N	N1	C2	C3	175.7°	179.7°
N	N1	C3	C4	178.7°	179.8°
N1	N	C1	C14	0.9°	0.2°
N	N1	C3	C14	0.7°	0.3°
N	N1	C2	H4	0.0°	89.7°
N	N1	C2	H5	120.0°	30.4°
N	N1	C2	H3	120.0°	150.3°
C2	N1	C3	C4	2.7°	0.1°
C2	N1	C3	C14	175.2°	180.0°
N1	C2	H4	H5	120.0°	120.0°
N1	C2	H4	H3	120.0°	120.0°
N1	C2	H5	H3	120.0°	119.9°
N1	C3	C4	C14	177.6°	180.0°
N1	C3	C4	C5	176.5°	180.0°
N1	C3	C14	C13	179.5°	180.0°
N1	C3	C14	C1	0.2°	0.4°
N1	C3	C4	H6	3.5°	0.0°
C3	N1	C2	H4	175.7°	90.0°
C3	N1	C2	H5	64.3°	150.0°
C3	N1	C2	H3	55.7°	30.0°
C3	C4	C5	H6	180.0°	180.0°
C3	C4	C5	C6	172.9°	180.0°
C3	C4	C5	C12	2.3°	0.1°
C4	C3	C14	C13	1.4°	0.0°
C4	C3	C14	C1	178.3°	179.7°
C4	C5	C6	C12	175.2°	179.9°
C4	C5	C6	O	142.8°	0.0°
C4	C5	C6	N2	37.6°	180.0°
C4	C5	C12	C13	1.1°	0.1°
C5	C4	C3	C14	1.1°	0.0°
C4	C5	C12	H14	178.9°	180.0°
C5	C6	O	N2	179.6°	180.0°
C5	C6	N2	C7	174.3°	180.0°
C6	C5	C12	C13	174.1°	180.0°
C6	C5	C4	H6	7.1°	0.0°
C6	C5	C12	H14	5.9°	0.1°
C5	C6	N2	H7	5.7°	0.0°
O	C6	N2	C7	5.3°	0.0°
O	C6	C5	C12	32.5°	180.0°
O	C6	N2	H7	174.7°	180.0°
C6	N2	C7	H7	180.0°	180.0°
C6	N2	C7	C8	154.8°	180.0°
N2	C6	C5	C12	147.2°	0.0°
C6	N2	C7	H8	34.5°	60.0°
C6	N2	C7	H9	84.8°	60.0°
N2	C7	C8	H8	120.3°	120.0°
N2	C7	C8	H9	120.3°	120.0°
N2	C7	C8	C9	68.5°	180.0°
N2	C7	H8	H9	119.0°	120.0°
N2	C7	C8	H10	171.3°	60.0°
N2	C7	C8	H11	51.6°	60.0°
C7	C8	C9	H10	120.2°	120.0°
C7	C8	C9	H11	120.2°	120.0°
C7	C8	C9	C10	146.1°	125.0°
C7	C8	C9	N3	32.2°	55.0°
C8	C7	H8	H9	119.1°	120.0°
C7	C8	H10	H11	119.5°	120.0°
C8	C7	N2	H7	25.1°	0.0°
C8	C9	C10	N3	178.5°	180.0°
C8	C9	C10	O1	177.5°	180.0°
C8	C9	N3	C11	177.3°	180.0°
C9	C8	C7	H8	51.8°	60.0°
C9	C8	C7	H9	171.2°	60.0°
C9	C8	H10	H11	119.5°	120.0°
C8	C9	C10	H12	2.5°	0.0°
C9	C10	O1	H12	180.0°	179.9°
C9	C10	O1	C11	0.3°	0.0°
C10	C9	N3	C11	1.3°	0.1°
C10	C9	C8	H10	93.7°	5.0°
C10	C9	C8	H11	26.0°	115.1°
C10	O1	C11	N3	0.6°	0.0°
O1	C10	C9	N3	1.0°	0.1°
C10	O1	C11	H13	179.4°	180.0°
O1	C11	N3	H13	180.0°	180.0°
O1	C11	N3	C9	1.2°	0.0°
C11	O1	C10	H12	179.7°	180.0°
N3	C9	C8	H10	87.9°	175.0°
N3	C9	C8	H11	152.4°	65.0°
N3	C9	C10	H12	179.0°	180.0°
C9	N3	C11	H13	178.8°	180.0°
C5	C12	C13	H14	180.0°	179.9°
C5	C12	C13	C14	1.5°	0.0°
C12	C5	C4	H6	177.7°	180.0°
C5	C12	C13	H15	178.5°	180.0°
C12	C13	C14	H15	180.0°	180.0°
C12	C13	C14	C1	176.9°	179.5°
C12	C13	C14	C3	2.7°	0.0°
C13	C14	C1	C3	179.6°	179.6°
C14	C13	C12	H14	178.5°	179.9°
C1	C14	C13	H15	3.1°	0.5°
C14	C1	C	H	178.9°	90.3°
C14	C1	C	H1	58.9°	29.7°
C14	C1	C	H2	61.0°	149.7°
C14	C3	C4	H6	178.9°	180.0°
C3	C14	C13	H15	177.3°	180.0°
H8	C7	C8	H10	68.4°	60.0°
H8	C7	C8	H11	172.0°	180.0°
H8	C7	N2	H7	145.5°	120.0°
H9	C7	C8	H10	51.0°	180.0°
H9	C7	C8	H11	68.7°	60.0°
H9	C7	N2	H7	95.2°	120.0°
H15	C13	C12	H14	1.5°	0.1°
H4	C2	H5	H3	120.0°	120.0°
H	C	H1	H2	120.0°	119.9°

Release date:	2025-02-26
Definition date:	2025-01-10
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HV6