A1BRJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.48Å
C1	O	sing	1.35Å	1.36Å	Aromatic
O	C2	sing	1.34Å	1.35Å	Aromatic
C2	N	doub	1.30Å	1.28Å	Aromatic
N	C3	sing	1.34Å	1.39Å	Aromatic
C1	C3	doub	1.34Å	1.35Å	Aromatic
C3	C4	sing	1.51Å	1.51Å
C4	C5	sing	1.53Å	1.53Å
C5	N1	sing	1.47Å	1.46Å
N1	C6	sing	1.35Å	1.33Å
C6	O1	doub	1.22Å	1.24Å
C7	C6	sing	1.47Å	1.47Å
C7	N2	doub	1.32Å	1.34Å	Aromatic
N2	N3	sing	1.28Å	1.37Å	Aromatic
C8	N3	sing	1.47Å	1.46Å
N3	C9	sing	1.37Å	1.36Å	Aromatic
C9	C10	doub	1.39Å	1.38Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.39Å	1.40Å	Aromatic
C12	C13	sing	1.37Å	1.38Å	Aromatic
C13	C14	doub	1.39Å	1.40Å	Aromatic
C14	C7	sing	1.47Å	1.43Å	Aromatic
C9	C14	sing	1.41Å	1.40Å	Aromatic
N1	H8	sing	0.97Å	1.00Å
C4	H5	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H9	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
C11	H13	sing	1.08Å	1.08Å
C	H	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	O	116.0°	126.5°
C	C1	C3	134.8°	126.4°
C1	C	H	109.5°	109.5°
C1	C	H1	109.5°	109.5°
C1	C	H2	109.5°	109.5°
C1	O	C2	103.4°	107.8°
O	C1	C3	108.8°	107.1°
O	C2	N	115.2°	108.7°
O	C2	H3	122.4°	125.7°
C2	N	C3	104.4°	108.7°
N	C2	H3	122.4°	125.6°
N	C3	C1	108.1°	107.7°
N	C3	C4	122.3°	126.1°
C1	C3	C4	129.3°	126.2°
C3	C4	C5	114.5°	109.5°
C3	C4	H5	108.2°	109.5°
C3	C4	H4	108.2°	109.5°
C4	C5	N1	112.7°	109.5°
C5	C4	H5	108.2°	109.4°
C5	C4	H4	108.2°	109.5°
C4	C5	H7	108.6°	109.5°
C4	C5	H6	108.7°	109.5°
C5	N1	C6	120.8°	120.0°
C5	N1	H8	119.6°	120.0°
N1	C5	H7	108.7°	109.4°
N1	C5	H6	108.7°	109.5°
N1	C6	O1	123.7°	120.0°
N1	C6	C7	115.8°	120.0°
C6	N1	H8	119.6°	120.0°
O1	C6	C7	120.5°	120.0°
C6	C7	N2	120.7°	126.8°
C6	C7	C14	128.1°	126.8°
C7	N2	N3	105.5°	111.9°
N2	C7	C14	111.0°	106.4°
N2	N3	C8	119.3°	124.3°
N2	N3	C9	112.0°	111.3°
C8	N3	C9	128.3°	124.4°
N3	C8	H10	109.5°	109.5°
N3	C8	H9	109.5°	109.5°
N3	C8	H11	109.5°	109.5°
N3	C9	C10	131.4°	134.7°
N3	C9	C14	106.7°	106.1°
C9	C10	C11	118.0°	119.7°
C10	C9	C14	121.9°	119.2°
C9	C10	H12	121.0°	120.2°
C10	C11	C12	120.9°	120.7°
C11	C10	H12	121.0°	120.1°
C10	C11	H13	119.6°	119.6°
C11	C12	C13	120.9°	120.5°
C11	C12	H14	119.6°	119.7°
C12	C11	H13	119.6°	119.6°
C12	C13	C14	118.9°	119.7°
C12	C13	H15	120.6°	120.1°
C13	C12	H14	119.6°	119.8°
C13	C14	C7	135.7°	135.5°
C13	C14	C9	119.4°	120.2°
C14	C13	H15	120.6°	120.2°
C7	C14	C9	104.8°	104.3°
H5	C4	H4	109.5°	109.4°
H7	C5	H6	109.4°	109.4°
H10	C8	H9	109.4°	109.5°
H10	C8	H11	109.5°	109.4°
H9	C8	H11	109.5°	109.5°
H	C	H1	109.5°	109.5°
H	C	H2	109.5°	109.5°
H1	C	H2	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	O	C3	173.8°	180.0°
C	C1	O	C2	171.8°	179.9°
C	C1	C3	N	169.1°	179.8°
C	C1	C3	C4	4.9°	0.0°
C1	C	H	H1	120.0°	120.0°
C1	C	H	H2	120.0°	120.0°
C1	C	H1	H2	120.0°	120.0°
C1	O	C2	N	0.1°	0.0°
O	C1	C3	N	3.1°	0.2°
O	C1	C3	C4	177.1°	180.0°
O	C1	C	H	0.0°	0.0°
O	C1	C	H1	120.0°	120.0°
O	C1	C	H2	120.0°	120.0°
C1	O	C2	H3	179.8°	179.9°
O	C2	N	H3	180.0°	179.9°
O	C2	N	C3	1.7°	0.1°
C2	O	C1	C3	2.0°	0.1°
C2	N	C3	C1	2.9°	0.2°
C2	N	C3	C4	177.4°	180.0°
N	C3	C1	C4	174.0°	179.7°
N	C3	C4	C5	52.1°	90.3°
N	C3	C4	H5	172.8°	149.7°
N	C3	C4	H4	68.7°	29.7°
C3	N	C2	H3	178.3°	180.0°
C1	C3	C4	C5	134.7°	90.0°
C1	C3	C4	H5	14.0°	30.0°
C1	C3	C4	H4	104.6°	150.0°
C3	C1	C	H	171.8°	180.0°
C3	C1	C	H1	51.8°	60.0°
C3	C1	C	H2	68.2°	60.0°
C3	C4	C5	H5	120.7°	120.0°
C3	C4	C5	H4	120.8°	120.1°
C3	C4	C5	N1	68.7°	180.0°
C3	C4	H5	H4	117.7°	120.0°
C3	C4	C5	H7	170.8°	60.0°
C3	C4	C5	H6	51.8°	60.0°
C4	C5	N1	H7	120.5°	120.0°
C4	C5	N1	H6	120.5°	120.0°
C4	C5	N1	C6	148.6°	180.0°
C4	C5	N1	H8	31.4°	0.2°
C5	C4	H5	H4	117.7°	120.0°
C4	C5	H7	H6	118.5°	120.0°
C5	N1	C6	H8	180.0°	179.8°
C5	N1	C6	O1	12.7°	0.3°
C5	N1	C6	C7	168.0°	179.8°
N1	C5	C4	H5	52.1°	60.0°
N1	C5	C4	H4	170.6°	59.9°
N1	C5	H7	H6	118.5°	120.0°
N1	C6	O1	C7	179.3°	179.9°
N1	C6	C7	N2	12.6°	0.1°
N1	C6	C7	C14	173.5°	179.7°
C6	N1	C5	H7	90.9°	60.0°
C6	N1	C5	H6	28.1°	60.0°
O1	C6	C7	N2	168.0°	180.0°
O1	C6	C7	C14	5.9°	0.4°
O1	C6	N1	H8	167.3°	179.9°
C6	C7	N2	C14	174.9°	179.7°
C6	C7	N2	N3	173.9°	179.9°
C6	C7	C14	C13	5.0°	0.1°
C6	C7	C14	C9	173.0°	179.9°
C7	C6	N1	H8	12.1°	0.0°
C7	N2	N3	C8	173.6°	179.7°
C7	N2	N3	C9	0.2°	0.0°
N2	C7	C14	C13	179.4°	179.8°
N2	C7	C14	C9	1.5°	0.4°
N2	N3	C8	C9	172.7°	179.7°
N2	N3	C9	C10	177.3°	179.8°
N3	N2	C7	C14	1.1°	0.3°
N2	N3	C9	C14	0.7°	0.2°
N2	N3	C8	H10	0.0°	90.3°
N2	N3	C8	H9	120.0°	29.7°
N2	N3	C8	H11	120.0°	149.7°
C8	N3	C9	C10	4.2°	0.1°
C8	N3	C9	C14	173.8°	180.0°
N3	C8	H10	H9	120.0°	120.0°
N3	C8	H10	H11	120.0°	120.0°
N3	C8	H9	H11	120.0°	120.0°
N3	C9	C10	C14	177.7°	179.9°
N3	C9	C10	C11	178.9°	180.0°
N3	C9	C14	C13	179.6°	179.8°
N3	C9	C14	C7	1.3°	0.4°
C9	N3	C8	H10	172.7°	90.0°
C9	N3	C8	H9	52.7°	150.0°
C9	N3	C8	H11	67.3°	30.0°
N3	C9	C10	H12	1.0°	0.1°
C9	C10	C11	H12	180.0°	179.9°
C9	C10	C11	C12	0.0°	0.1°
C10	C9	C14	C13	1.4°	0.2°
C10	C9	C14	C7	177.0°	179.7°
C9	C10	C11	H13	179.9°	180.0°
C10	C11	C12	H13	180.0°	179.9°
C10	C11	C12	C13	1.1°	0.2°
C11	C10	C9	C14	1.2°	0.1°
C10	C11	C12	H14	178.9°	179.8°
C11	C12	C13	H14	180.0°	179.5°
C11	C12	C13	C14	0.9°	0.5°
C12	C11	C10	H12	180.0°	180.0°
C11	C12	C13	H15	179.1°	179.9°
C12	C13	C14	H15	180.0°	179.4°
C12	C13	C14	C7	177.4°	179.4°
C12	C13	C14	C9	0.3°	0.4°
C13	C12	C11	H13	178.8°	179.7°
C13	C14	C7	C9	178.0°	179.8°
C14	C13	C12	H14	179.1°	180.0°
C7	C14	C13	H15	2.6°	0.1°
C14	C9	C10	H12	178.8°	180.0°
C9	C14	C13	H15	179.7°	179.9°
H8	N1	C5	H7	89.1°	119.8°
H8	N1	C5	H6	151.9°	120.2°
H5	C4	C5	H7	68.4°	180.0°
H5	C4	C5	H6	172.5°	60.0°
H4	C4	C5	H7	50.0°	60.1°
H4	C4	C5	H6	69.0°	180.0°
H10	C8	H9	H11	120.0°	120.0°
H12	C10	C11	H13	0.1°	0.1°
H15	C13	C12	H14	0.9°	0.6°
H14	C12	C11	H13	1.2°	0.2°
H	C	H1	H2	120.0°	120.0°

Release date:	2025-02-26
Definition date:	2025-01-14
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HV1