A1BQN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	trip	1.14Å	1.14Å
C	C1	sing	1.43Å	1.44Å
C1	C2	doub	1.40Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.38Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.39Å	1.39Å	Aromatic
C5	N1	sing	1.40Å	1.41Å
N1	C6	sing	1.35Å	1.36Å
O	C6	doub	1.22Å	1.23Å
C6	N2	sing	1.35Å	1.36Å
N2	C7	sing	1.47Å	1.47Å
C7	C8	sing	1.53Å	1.51Å
C8	C9	sing	1.53Å	1.53Å
C9	C10	sing	1.53Å	1.54Å
C10	C11	sing	1.51Å	1.52Å
N3	C11	sing	1.35Å	1.32Å
C11	O1	doub	1.21Å	1.24Å
C12	C10	sing	1.53Å	1.53Å
N2	C12	sing	1.47Å	1.47Å
C13	C5	doub	1.39Å	1.39Å	Aromatic
C1	C13	sing	1.40Å	1.39Å	Aromatic
N1	H4	sing	0.97Å	1.00Å
N3	H12	sing	0.97Å	1.00Å
N3	H11	sing	0.97Å	1.00Å
C4	H3	sing	1.08Å	1.08Å
C7	H6	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C10	H	sing	1.09Å	1.10Å
C13	H15	sing	1.08Å	1.08Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C3	H2	sing	1.08Å	1.08Å
C2	H1	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	C1	178.3°	179.9°
C	C1	C2	120.1°	120.2°
C	C1	C13	119.9°	120.1°
C1	C2	C3	120.0°	120.0°
C2	C1	C13	120.0°	119.7°
C1	C2	H1	120.0°	120.0°
C2	C3	C4	120.4°	120.2°
C2	C3	H2	119.8°	119.9°
C3	C2	H1	120.0°	120.0°
C3	C4	C5	119.9°	120.2°
C3	C4	H3	120.0°	119.9°
C4	C3	H2	119.8°	119.9°
C4	C5	N1	119.9°	120.0°
C4	C5	C13	120.0°	120.0°
C5	C4	H3	120.1°	119.9°
C5	N1	C6	123.5°	120.0°
N1	C5	C13	120.1°	120.0°
C5	N1	H4	118.3°	120.0°
N1	C6	O	122.6°	120.0°
N1	C6	N2	116.0°	120.0°
C6	N1	H4	118.3°	120.0°
O	C6	N2	121.4°	120.0°
C6	N2	C7	118.0°	120.6°
C6	N2	C12	127.1°	120.7°
N2	C7	C8	109.7°	108.7°
C7	N2	C12	114.6°	118.7°
N2	C7	H6	109.4°	109.6°
N2	C7	H5	109.4°	109.7°
C7	C8	C9	110.8°	109.3°
C8	C7	H6	109.4°	109.6°
C8	C7	H5	109.4°	109.6°
C7	C8	H7	109.1°	109.5°
C7	C8	H8	109.1°	109.5°
C8	C9	C10	111.5°	109.5°
C9	C8	H7	109.1°	109.5°
C9	C8	H8	109.1°	109.5°
C8	C9	H9	109.0°	109.4°
C8	C9	H10	109.0°	109.4°
C9	C10	C11	110.8°	109.5°
C9	C10	C12	109.6°	109.3°
C9	C10	H	108.7°	109.5°
C10	C9	H9	108.9°	109.5°
C10	C9	H10	108.9°	109.4°
C10	C11	N3	115.9°	120.0°
C10	C11	O1	121.2°	120.0°
C11	C10	C12	110.0°	109.5°
C11	C10	H	108.9°	109.5°
N3	C11	O1	122.9°	120.0°
C11	N3	H12	120.0°	120.0°
C11	N3	H11	120.0°	120.0°
C10	C12	N2	110.2°	108.8°
C12	C10	H	108.8°	109.5°
C10	C12	H13	109.3°	109.6°
C10	C12	H14	109.3°	109.5°
N2	C12	H13	109.3°	109.6°
N2	C12	H14	109.3°	109.7°
C5	C13	C1	119.7°	119.8°
C5	C13	H15	120.2°	120.1°
C1	C13	H15	120.1°	120.1°
H12	N3	H11	120.0°	120.0°
H6	C7	H5	109.5°	109.6°
H7	C8	H8	109.5°	109.5°
H9	C9	H10	109.5°	109.5°
H13	C12	H14	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	C1	C2	6.0°	43.4°
N	C	C1	C13	175.4°	137.4°
C	C1	C2	C13	178.6°	179.2°
C	C1	C2	C3	176.9°	180.0°
C	C1	C13	C5	176.7°	179.8°
C	C1	C13	H15	3.3°	0.3°
C	C1	C2	H1	3.1°	0.5°
C1	C2	C3	H1	180.0°	179.5°
C1	C2	C3	C4	0.3°	0.5°
C2	C1	C13	C5	1.9°	0.5°
C2	C1	C13	H15	178.1°	179.5°
C1	C2	C3	H2	179.7°	179.5°
C2	C3	C4	H2	180.0°	180.0°
C2	C3	C4	C5	2.0°	0.1°
C3	C2	C1	C13	1.7°	0.8°
C2	C3	C4	H3	178.0°	179.8°
C3	C4	C5	H3	180.0°	179.7°
C3	C4	C5	N1	178.4°	179.8°
C3	C4	C5	C13	1.8°	0.3°
C4	C3	C2	H1	179.7°	180.0°
C4	C5	N1	C13	179.8°	180.0°
C4	C5	N1	C6	143.9°	29.3°
C4	C5	C13	C1	0.2°	0.0°
C4	C5	N1	H4	36.1°	151.0°
C4	C5	C13	H15	179.9°	180.0°
C5	C4	C3	H2	178.0°	180.0°
C5	N1	C6	H4	180.0°	179.7°
C5	N1	C6	O	22.4°	8.1°
C5	N1	C6	N2	157.3°	171.8°
N1	C5	C13	C1	179.6°	179.9°
N1	C5	C4	H3	1.6°	0.0°
N1	C5	C13	H15	0.3°	0.0°
N1	C6	O	N2	179.7°	180.0°
N1	C6	N2	C7	159.9°	9.0°
N1	C6	N2	C12	13.6°	171.1°
C6	N1	C5	C13	35.9°	150.7°
O	C6	N2	C7	20.3°	171.1°
O	C6	N2	C12	166.1°	8.9°
O	C6	N1	H4	157.6°	172.2°
C6	N2	C7	C12	174.3°	180.0°
C6	N2	C7	C8	115.7°	126.3°
C6	N2	C12	C10	115.0°	126.3°
N2	C6	N1	H4	22.7°	7.8°
C6	N2	C7	H6	124.3°	6.5°
C6	N2	C7	H5	4.3°	113.8°
C6	N2	C12	H13	124.9°	113.9°
C6	N2	C12	H14	5.2°	6.6°
N2	C7	C8	H6	120.1°	119.8°
N2	C7	C8	H5	120.0°	119.9°
N2	C7	C8	C9	55.0°	54.7°
C7	N2	C12	C10	58.8°	53.6°
N2	C7	H6	H5	119.9°	120.4°
N2	C7	C8	H7	175.1°	174.6°
N2	C7	C8	H8	65.2°	65.4°
C7	N2	C12	H13	61.4°	66.2°
C7	N2	C12	H14	178.9°	173.4°
C7	C8	C9	H7	120.2°	119.9°
C7	C8	C9	H8	120.2°	120.0°
C7	C8	C9	C10	54.7°	61.4°
C8	C7	N2	C12	58.6°	53.6°
C8	C7	H6	H5	119.9°	120.4°
C7	C8	H7	H8	119.4°	120.0°
C7	C8	C9	H9	65.6°	58.6°
C7	C8	C9	H10	175.0°	178.6°
C8	C9	C10	H9	120.3°	120.0°
C8	C9	C10	H10	120.3°	120.0°
C8	C9	C10	C11	175.4°	178.7°
C8	C9	C10	C12	53.8°	61.4°
C9	C8	C7	H6	65.1°	174.4°
C9	C8	C7	H5	175.0°	65.2°
C9	C8	H7	H8	119.4°	120.1°
C8	C9	C10	H	64.9°	58.6°
C8	C9	H9	H10	119.1°	120.0°
C9	C10	C11	C12	121.4°	119.8°
C9	C10	C11	H	119.5°	120.1°
C9	C10	C11	N3	135.8°	179.9°
C9	C10	C11	O1	47.0°	0.1°
C9	C10	C12	H	118.7°	119.9°
C9	C10	C12	N2	54.4°	54.7°
C10	C9	C8	H7	174.8°	178.7°
C10	C9	C8	H8	65.5°	58.6°
C10	C9	H9	H10	119.0°	120.0°
C9	C10	C12	H13	65.7°	65.2°
C9	C10	C12	H14	174.6°	174.5°
C10	C11	N3	O1	177.2°	180.0°
C11	C10	C12	H	119.2°	120.1°
C11	C10	C12	N2	176.5°	174.6°
C10	C11	N3	H12	177.2°	0.0°
C10	C11	N3	H11	2.8°	180.0°
C11	C10	C9	H9	55.1°	61.3°
C11	C10	C9	H10	64.3°	58.7°
C11	C10	C12	H13	56.4°	54.8°
C11	C10	C12	H14	63.4°	65.5°
N3	C11	C10	C12	102.9°	60.1°
C11	N3	H12	H11	180.0°	179.9°
N3	C11	C10	H	16.3°	60.0°
O1	C11	C10	C12	74.4°	119.9°
O1	C11	N3	H12	0.0°	180.0°
O1	C11	N3	H11	180.0°	0.0°
O1	C11	C10	H	166.5°	120.0°
C10	C12	N2	H13	120.1°	119.8°
C10	C12	N2	H14	120.1°	119.8°
C12	C10	C9	H9	66.5°	58.6°
C12	C10	C9	H10	174.2°	178.7°
C10	C12	H13	H14	119.6°	120.2°
C12	N2	C7	H6	61.4°	173.4°
C12	N2	C7	H5	178.6°	66.2°
N2	C12	C10	H	64.3°	65.3°
N2	C12	H13	H14	119.7°	120.5°
C5	C13	C1	H15	180.0°	180.0°
C13	C5	N1	H4	144.1°	28.9°
C13	C5	C4	H3	178.2°	180.0°
C13	C1	C2	H1	178.4°	179.7°
H3	C4	C3	H2	2.0°	0.3°
H6	C7	C8	H7	55.1°	65.7°
H6	C7	C8	H8	174.7°	54.4°
H5	C7	C8	H7	64.8°	54.7°
H5	C7	C8	H8	54.8°	174.7°
H7	C8	C9	H9	54.5°	61.3°
H7	C8	C9	H10	64.9°	58.7°
H8	C8	C9	H9	174.2°	178.6°
H8	C8	C9	H10	54.8°	61.4°
H	C10	C9	H9	174.7°	178.6°
H	C10	C9	H10	55.4°	61.4°
H	C10	C12	H13	175.6°	174.9°
H	C10	C12	H14	55.9°	54.6°
H2	C3	C2	H1	0.3°	0.0°

Release date:	2025-02-26
Definition date:	2025-01-13
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HVF