A1BQY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.47Å	1.46Å
N	N1	sing	1.28Å	1.37Å	Aromatic
N1	C1	doub	1.32Å	1.33Å	Aromatic
C1	C2	sing	1.47Å	1.50Å
C2	O	doub	1.22Å	1.23Å
N2	C2	sing	1.35Å	1.33Å
C3	N2	sing	1.46Å	1.47Å
C4	C3	sing	1.53Å	1.54Å
C4	C5	sing	1.53Å	1.52Å
C5	C6	sing	1.51Å	1.51Å
C6	C7	doub	1.39Å	1.40Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C10	C11	doub	1.39Å	1.39Å	Aromatic
C6	C11	sing	1.38Å	1.41Å	Aromatic
C11	C12	sing	1.51Å	1.51Å
C12	N3	sing	1.47Å	1.46Å
N3	C4	sing	1.47Å	1.47Å
C13	C1	sing	1.47Å	1.43Å	Aromatic
C13	C14	doub	1.39Å	1.39Å	Aromatic
C14	C15	sing	1.37Å	1.38Å	Aromatic
C15	C16	doub	1.39Å	1.38Å	Aromatic
C16	C17	sing	1.38Å	1.39Å	Aromatic
C17	C18	doub	1.39Å	1.39Å	Aromatic
C18	C13	sing	1.41Å	1.40Å	Aromatic
N	C18	sing	1.37Å	1.36Å	Aromatic
N3	H15	sing	1.01Å	1.00Å
C4	H	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.08Å	1.08Å
C8	H10	sing	1.08Å	1.08Å
C10	H12	sing	1.08Å	1.08Å
C15	H17	sing	1.08Å	1.08Å
C17	H19	sing	1.08Å	1.08Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C14	H16	sing	1.08Å	1.08Å
C16	H18	sing	1.08Å	1.08Å
C3	H6	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C9	H11	sing	1.08Å	1.08Å
N2	H4	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	N1	119.5°	124.4°
C	N	C18	128.2°	124.3°
N	C	H2	109.5°	109.5°
N	C	H1	109.5°	109.5°
N	C	H3	109.5°	109.4°
N	N1	C1	106.0°	112.0°
N1	N	C18	111.9°	111.2°
N1	C1	C2	121.6°	126.8°
N1	C1	C13	110.8°	106.3°
C1	C2	O	120.2°	120.0°
C1	C2	N2	115.9°	120.0°
C2	C1	C13	127.5°	126.8°
O	C2	N2	123.8°	120.0°
C2	N2	C3	120.7°	120.0°
C2	N2	H4	119.6°	120.0°
N2	C3	C4	111.2°	109.5°
N2	C3	H6	109.1°	109.5°
N2	C3	H5	109.0°	109.5°
C3	N2	H4	119.6°	120.0°
C3	C4	C5	112.7°	109.7°
C3	C4	N3	110.1°	109.7°
C3	C4	H	107.2°	109.6°
C4	C3	H6	109.0°	109.5°
C4	C3	H5	109.0°	109.4°
C4	C5	C6	112.7°	110.0°
C5	C4	N3	111.2°	108.5°
C5	C4	H	107.4°	109.8°
C4	C5	H7	108.7°	109.4°
C4	C5	H8	108.7°	109.4°
C5	C6	C7	120.0°	118.5°
C5	C6	C11	120.8°	121.6°
C6	C5	H7	108.7°	109.4°
C6	C5	H8	108.7°	109.4°
C6	C7	C8	120.7°	120.4°
C7	C6	C11	118.9°	119.8°
C6	C7	H9	119.6°	119.8°
C7	C8	C9	120.2°	119.8°
C8	C7	H9	119.6°	119.8°
C7	C8	H10	119.9°	120.1°
C8	C9	C10	119.8°	119.9°
C9	C8	H10	119.9°	120.1°
C8	C9	H11	120.1°	120.1°
C9	C10	C11	120.8°	120.4°
C9	C10	H12	119.6°	119.8°
C10	C9	H11	120.1°	120.0°
C10	C11	C6	119.5°	119.7°
C10	C11	C12	119.5°	118.4°
C11	C10	H12	119.6°	119.8°
C6	C11	C12	121.0°	121.9°
C11	C12	N3	113.5°	110.5°
C11	C12	H13	108.5°	109.3°
C11	C12	H14	108.5°	109.3°
C12	N3	C4	114.9°	110.3°
C12	N3	H15	108.1°	111.0°
N3	C12	H13	108.5°	109.3°
N3	C12	H14	108.5°	109.4°
C4	N3	H15	108.1°	111.0°
N3	C4	H	108.1°	109.7°
C1	C13	C14	135.1°	135.4°
C1	C13	C18	105.2°	104.4°
C13	C14	C15	118.3°	119.6°
C14	C13	C18	119.7°	120.2°
C13	C14	H16	120.8°	120.2°
C14	C15	C16	121.7°	120.6°
C14	C15	H17	119.2°	119.7°
C15	C14	H16	120.9°	120.2°
C15	C16	C17	121.1°	120.7°
C16	C15	H17	119.1°	119.7°
C15	C16	H18	119.5°	119.6°
C16	C17	C18	117.0°	119.7°
C16	C17	H19	121.5°	120.1°
C17	C16	H18	119.4°	119.7°
C17	C18	C13	122.2°	119.3°
C17	C18	N	131.7°	134.7°
C18	C17	H19	121.5°	120.2°
C13	C18	N	106.1°	106.0°
H7	C5	H8	109.4°	109.3°
H2	C	H1	109.4°	109.4°
H2	C	H3	109.5°	109.5°
H1	C	H3	109.5°	109.5°
H13	C12	H14	109.4°	109.2°
H6	C3	H5	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	N1	C18	174.2°	180.0°
C	N	N1	C1	173.2°	179.9°
C	N	C18	C17	8.0°	0.0°
C	N	C18	C13	171.5°	179.9°
N	C	H2	H1	120.0°	120.0°
N	C	H2	H3	120.0°	119.9°
N	C	H1	H3	120.0°	120.0°
N	N1	C1	C2	176.8°	180.0°
N	N1	C1	C13	0.4°	0.0°
N1	N	C18	C17	178.5°	180.0°
N1	N	C18	C13	2.0°	0.0°
N1	N	C	H2	0.0°	90.0°
N1	N	C	H1	120.0°	150.0°
N1	N	C	H3	120.0°	30.0°
N1	C1	C2	C13	175.8°	179.9°
N1	C1	C2	O	177.7°	180.0°
N1	C1	C2	N2	4.0°	0.1°
N1	C1	C13	C14	178.4°	179.9°
N1	C1	C13	C18	1.6°	0.0°
C1	N1	N	C18	1.0°	0.0°
C1	C2	O	N2	178.1°	179.9°
C1	C2	N2	C3	178.3°	180.0°
C2	C1	C13	C14	2.2°	0.0°
C2	C1	C13	C18	177.8°	179.9°
C1	C2	N2	H4	1.6°	0.1°
O	C2	N2	C3	0.2°	0.0°
O	C2	C1	C13	6.5°	0.1°
O	C2	N2	H4	179.8°	180.0°
C2	N2	C3	H4	180.0°	179.9°
C2	N2	C3	C4	128.8°	180.0°
N2	C2	C1	C13	171.7°	180.0°
C2	N2	C3	H6	8.5°	60.0°
C2	N2	C3	H5	111.0°	60.0°
N2	C3	C4	H6	120.3°	120.1°
N2	C3	C4	H5	120.2°	120.0°
N2	C3	C4	C5	175.8°	174.0°
N2	C3	C4	N3	51.1°	55.0°
N2	C3	C4	H	66.3°	65.5°
N2	C3	H6	H5	119.2°	120.0°
C3	C4	C5	N3	124.1°	119.8°
C3	C4	C5	H	117.8°	120.4°
C3	C4	C5	C6	79.3°	170.1°
C3	C4	N3	C12	66.1°	169.0°
C3	C4	N3	H	116.8°	120.4°
C3	C4	N3	H15	54.7°	67.5°
C3	C4	C5	H7	41.2°	50.0°
C3	C4	C5	H8	160.2°	69.7°
C4	C3	H6	H5	119.2°	119.9°
C4	C3	N2	H4	51.3°	0.0°
C4	C5	C6	H7	120.5°	120.1°
C4	C5	C6	H8	120.5°	120.2°
C4	C5	C6	C7	166.5°	163.1°
C4	C5	C6	C11	20.1°	16.9°
C5	C4	N3	C12	59.5°	71.3°
C5	C4	N3	H	117.6°	119.9°
C5	C4	N3	H15	179.7°	52.2°
C4	C5	H7	H8	118.5°	119.7°
C5	C4	C3	H6	55.6°	65.9°
C5	C4	C3	H5	63.9°	54.0°
C5	C6	C7	C11	173.5°	180.0°
C5	C6	C7	C8	172.3°	179.8°
C5	C6	C11	C10	172.1°	179.8°
C5	C6	C11	C12	6.4°	0.4°
C6	C5	C4	N3	44.9°	50.4°
C6	C5	C4	H	162.9°	69.5°
C6	C5	H7	H8	118.5°	119.7°
C5	C6	C7	H9	7.7°	0.1°
C6	C7	C8	H9	180.0°	180.0°
C6	C7	C8	C9	0.1°	0.0°
C7	C6	C11	C10	1.3°	0.2°
C7	C6	C11	C12	179.9°	179.6°
C7	C6	C5	H7	46.1°	76.7°
C7	C6	C5	H8	72.9°	42.9°
C6	C7	C8	H10	179.9°	180.0°
C7	C8	C9	H10	180.0°	180.0°
C7	C8	C9	C10	1.0°	0.1°
C8	C7	C6	C11	1.2°	0.2°
C7	C8	C9	H11	179.0°	180.0°
C8	C9	C10	H11	180.0°	179.9°
C8	C9	C10	C11	0.9°	0.1°
C9	C8	C7	H9	179.9°	180.0°
C8	C9	C10	H12	179.1°	180.0°
C9	C10	C11	H12	180.0°	180.0°
C9	C10	C11	C6	0.3°	0.1°
C9	C10	C11	C12	178.9°	179.7°
C10	C9	C8	H10	179.0°	179.9°
C10	C11	C6	C12	178.6°	179.8°
C10	C11	C12	N3	160.9°	162.7°
C10	C11	C12	H13	78.5°	77.1°
C10	C11	C12	H14	40.3°	42.3°
C11	C10	C9	H11	179.1°	180.0°
C6	C11	C12	N3	17.6°	17.6°
C11	C6	C5	H7	140.6°	103.3°
C11	C6	C5	H8	100.4°	137.1°
C11	C6	C7	H9	178.8°	179.9°
C6	C11	C10	H12	179.7°	179.9°
C6	C11	C12	H13	103.0°	102.7°
C6	C11	C12	H14	138.2°	137.9°
C11	C12	N3	H13	120.6°	120.2°
C11	C12	N3	H14	120.6°	120.3°
C11	C12	N3	C4	44.7°	52.6°
C11	C12	N3	H15	165.5°	70.9°
C12	C11	C10	H12	1.1°	0.4°
C11	C12	H13	H14	118.2°	119.5°
C12	N3	C4	H15	120.8°	123.5°
C12	N3	C4	H	177.1°	48.6°
N3	C12	H13	H14	118.2°	119.6°
N3	C4	C5	H7	165.4°	69.8°
N3	C4	C5	H8	75.6°	170.6°
C4	N3	C12	H13	75.9°	67.7°
C4	N3	C12	H14	165.3°	172.9°
N3	C4	C3	H6	69.2°	175.1°
N3	C4	C3	H5	171.3°	65.0°
C1	C13	C14	C18	180.0°	179.9°
C1	C13	C14	C15	178.0°	180.0°
C1	C13	C18	C17	178.3°	180.0°
C1	C13	C18	N	2.1°	0.0°
C1	C13	C14	H16	2.0°	0.1°
C13	C14	C15	H16	180.0°	180.0°
C13	C14	C15	C16	1.5°	0.0°
C14	C13	C18	C17	1.7°	0.1°
C14	C13	C18	N	177.9°	180.0°
C13	C14	C15	H17	178.5°	180.0°
C14	C15	C16	H17	180.0°	179.9°
C14	C15	C16	C17	0.6°	0.1°
C15	C14	C13	C18	2.0°	0.0°
C14	C15	C16	H18	179.4°	180.0°
C15	C16	C17	H18	180.0°	179.9°
C15	C16	C17	C18	0.2°	0.1°
C15	C16	C17	H19	179.8°	180.0°
C16	C15	C14	H16	178.5°	179.9°
C16	C17	C18	H19	180.0°	180.0°
C16	C17	C18	C13	0.8°	0.0°
C16	C17	C18	N	178.6°	180.0°
C17	C16	C15	H17	179.4°	180.0°
C17	C18	C13	N	179.6°	180.0°
C18	C17	C16	H18	179.7°	179.9°
C13	C18	C17	H19	179.2°	179.9°
C18	C13	C14	H16	178.0°	180.0°
N	C18	C17	H19	1.3°	0.0°
C18	N	C	H2	173.1°	90.0°
C18	N	C	H1	53.1°	30.0°
C18	N	C	H3	66.9°	150.0°
H15	N3	C4	H	62.1°	172.1°
H15	N3	C12	H13	44.8°	168.9°
H15	N3	C12	H14	73.9°	49.4°
H	C4	C5	H7	76.6°	170.4°
H	C4	C5	H8	42.4°	50.7°
H	C4	C3	H6	173.5°	54.6°
H	C4	C3	H5	54.0°	174.5°
H9	C7	C8	H10	0.1°	0.0°
H10	C8	C9	H11	1.0°	0.1°
H12	C10	C9	H11	0.9°	0.1°
H17	C15	C14	H16	1.5°	0.0°
H17	C15	C16	H18	0.6°	0.1°
H19	C17	C16	H18	0.2°	0.1°
H2	C	H1	H3	120.0°	120.0°
H6	C3	N2	H4	171.5°	120.1°
H5	C3	N2	H4	69.0°	119.9°

Release date:	2025-02-12
Definition date:	2025-01-14
Last modified:	2025-02-07
Release status:	REL
Processing site:	RCSB
Derived from:	7HZK