A1AKR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.47Å	1.46Å
N	C1	sing	1.39Å	1.39Å	Aromatic
C2	C1	sing	1.42Å	1.50Å
O	C2	doub	1.22Å	1.25Å
O1	C2	sing	1.35Å	1.30Å
C1	C3	doub	1.38Å	1.38Å	Aromatic
C3	N1	sing	1.39Å	1.42Å
N1	C4	sing	1.35Å	1.37Å
O2	C4	doub	1.22Å	1.23Å
C4	C5	sing	1.48Å	1.49Å
C5	C6	doub	1.40Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C7	C8	doub	1.39Å	1.39Å	Aromatic
C8	N2	sing	1.39Å	1.42Å
N2	C9	sing	1.35Å	1.37Å
C9	O3	doub	1.22Å	1.23Å
N3	C9	sing	1.35Å	1.35Å
C10	N3	sing	1.46Å	1.46Å
C10	C11	sing	1.53Å	1.48Å
C11	C12	sing	1.53Å	1.48Å
C12	C10	sing	1.53Å	1.48Å
C13	C8	sing	1.39Å	1.40Å	Aromatic
C14	C13	doub	1.38Å	1.38Å	Aromatic
C5	C14	sing	1.40Å	1.39Å	Aromatic
C15	C3	sing	1.46Å	1.43Å	Aromatic
C15	C16	doub	1.40Å	1.39Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C17	C18	doub	1.39Å	1.38Å	Aromatic
C18	N4	sing	1.31Å	1.34Å	Aromatic
N4	C19	doub	1.33Å	1.34Å	Aromatic
C19	C15	sing	1.41Å	1.41Å	Aromatic
N	C19	sing	1.37Å	1.38Å	Aromatic
N1	H4	sing	0.97Å	1.00Å
N3	H8	sing	0.97Å	1.00Å
C6	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
C10	H9	sing	1.09Å	1.10Å
C13	H14	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C12	H13	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
N2	H7	sing	0.97Å	1.00Å
C14	H15	sing	1.08Å	1.08Å
O1	H3	sing	0.97Å	0.95Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C18	H18	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	C1	127.4°	125.0°
C	N	C19	123.9°	125.0°
N	C	H1	109.5°	109.4°
N	C	H2	109.5°	109.4°
N	C	H	109.5°	109.5°
N	C1	C2	124.1°	125.6°
N	C1	C3	108.2°	108.9°
C1	N	C19	108.5°	110.0°
C1	C2	O	125.1°	120.0°
C1	C2	O1	112.0°	120.0°
C2	C1	C3	127.7°	125.5°
O	C2	O1	122.8°	120.0°
C2	O1	H3	109.5°	114.0°
C1	C3	N1	121.3°	126.7°
C1	C3	C15	108.4°	106.5°
C3	N1	C4	129.3°	120.0°
N1	C3	C15	129.9°	126.8°
C3	N1	H4	115.3°	120.0°
N1	C4	O2	122.2°	120.1°
N1	C4	C5	116.8°	120.0°
C4	N1	H4	115.3°	120.1°
O2	C4	C5	121.0°	120.0°
C4	C5	C6	116.7°	120.1°
C4	C5	C14	124.5°	120.1°
C5	C6	C7	120.8°	119.9°
C6	C5	C14	118.8°	119.8°
C5	C6	H5	119.6°	120.1°
C6	C7	C8	120.3°	120.1°
C7	C6	H5	119.6°	120.0°
C6	C7	H6	119.8°	119.9°
C7	C8	N2	121.3°	119.9°
C7	C8	C13	119.1°	120.1°
C8	C7	H6	119.9°	120.0°
C8	N2	C9	130.0°	120.0°
N2	C8	C13	119.2°	119.9°
C8	N2	H7	115.0°	120.0°
N2	C9	O3	124.2°	120.0°
N2	C9	N3	113.0°	120.0°
C9	N2	H7	115.0°	120.0°
O3	C9	N3	122.7°	120.0°
C9	N3	C10	122.6°	120.1°
C9	N3	H8	118.7°	120.0°
N3	C10	C11	118.8°	117.5°
N3	C10	C12	118.3°	117.5°
C10	N3	H8	118.7°	120.0°
N3	C10	H9	116.2°	115.5°
C10	C11	C12	59.9°	60.0°
C11	C10	C12	60.2°	60.0°
C11	C10	H9	115.8°	117.5°
C10	C11	H11	120.0°	117.5°
C10	C11	H10	120.0°	117.5°
C11	C12	C10	59.9°	60.0°
C11	C12	H13	120.0°	117.5°
C11	C12	H12	120.0°	117.5°
C12	C11	H11	120.0°	117.5°
C12	C11	H10	120.0°	117.5°
C12	C10	H9	115.9°	117.5°
C10	C12	H13	120.0°	117.6°
C10	C12	H12	120.0°	117.5°
C8	C13	C14	120.3°	120.1°
C8	C13	H14	119.9°	119.9°
C13	C14	C5	120.7°	120.0°
C14	C13	H14	119.9°	120.0°
C13	C14	H15	119.7°	120.0°
C5	C14	H15	119.6°	120.0°
C3	C15	C16	138.3°	133.8°
C3	C15	C19	105.5°	106.8°
C15	C16	C17	119.3°	118.1°
C16	C15	C19	116.2°	119.5°
C15	C16	H16	120.4°	120.9°
C16	C17	C18	119.0°	119.3°
C16	C17	H17	120.5°	120.3°
C17	C16	H16	120.4°	121.0°
C17	C18	N4	124.2°	121.6°
C18	C17	H17	120.5°	120.3°
C17	C18	H18	117.9°	119.2°
C18	N4	C19	115.3°	121.8°
N4	C18	H18	117.9°	119.2°
N4	C19	C15	125.9°	119.7°
N4	C19	N	124.8°	132.5°
C15	C19	N	109.3°	107.8°
H13	C12	H12	109.5°	115.5°
H11	C11	H10	109.5°	115.6°
H1	C	H2	109.5°	109.5°
H1	C	H	109.4°	109.5°
H2	C	H	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C1	C19	174.0°	179.7°
C	N	C1	C2	9.9°	0.0°
C	N	C1	C3	172.3°	180.0°
C	N	C19	N4	8.5°	0.3°
C	N	C19	C15	171.9°	179.8°
N	C	H1	H2	120.0°	119.9°
N	C	H1	H	120.0°	120.0°
N	C	H2	H	120.0°	120.0°
N	C1	C2	C3	177.4°	180.0°
N	C1	C2	O	17.5°	175.0°
N	C1	C2	O1	166.2°	5.0°
N	C1	C3	N1	174.2°	180.0°
N	C1	C3	C15	0.4°	0.0°
C1	N	C19	N4	177.3°	180.0°
C1	N	C19	C15	2.3°	0.5°
C1	N	C	H1	180.0°	90.0°
C1	N	C	H2	60.0°	150.0°
C1	N	C	H	60.0°	30.0°
C1	C2	O	O1	175.9°	180.0°
C2	C1	C3	N1	3.5°	0.0°
C2	C1	C3	C15	177.3°	179.9°
C2	C1	N	C19	176.2°	179.7°
C1	C2	O1	H3	176.4°	180.0°
O	C2	C1	C3	159.9°	5.0°
O	C2	O1	H3	0.0°	0.0°
O1	C2	C1	C3	16.4°	175.0°
C1	C3	N1	C15	172.3°	180.0°
C1	C3	N1	C4	158.4°	144.1°
C1	C3	C15	C16	177.9°	180.0°
C1	C3	C15	C19	1.0°	0.2°
C3	C1	N	C19	1.7°	0.3°
C1	C3	N1	H4	21.6°	36.3°
C3	N1	C4	H4	180.0°	179.6°
C3	N1	C4	O2	7.2°	5.1°
C3	N1	C4	C5	174.2°	174.8°
N1	C3	C15	C16	9.1°	0.1°
N1	C3	C15	C19	172.1°	179.7°
N1	C4	O2	C5	178.5°	179.9°
N1	C4	C5	C6	170.3°	179.9°
N1	C4	C5	C14	8.1°	0.2°
C4	N1	C3	C15	13.9°	35.9°
O2	C4	C5	C6	11.1°	0.0°
O2	C4	C5	C14	170.5°	179.7°
O2	C4	N1	H4	172.8°	174.5°
C4	C5	C6	C14	178.5°	179.7°
C4	C5	C6	C7	176.6°	180.0°
C4	C5	C14	C13	176.9°	179.7°
C5	C4	N1	H4	5.8°	5.6°
C4	C5	C6	H5	3.5°	0.0°
C4	C5	C14	H15	3.1°	0.1°
C5	C6	C7	H5	180.0°	180.0°
C5	C6	C7	C8	0.2°	0.0°
C6	C5	C14	C13	1.4°	0.6°
C5	C6	C7	H6	179.8°	180.0°
C6	C5	C14	H15	178.6°	179.6°
C6	C7	C8	H6	180.0°	180.0°
C6	C7	C8	N2	171.1°	179.9°
C6	C7	C8	C13	2.0°	0.0°
C7	C6	C5	C14	1.9°	0.3°
C7	C8	N2	C13	173.1°	180.0°
C7	C8	N2	C9	41.1°	35.4°
C7	C8	C13	C14	2.5°	0.2°
C8	C7	C6	H5	179.8°	180.0°
C7	C8	C13	H14	177.6°	180.0°
C7	C8	N2	H7	138.9°	144.6°
C8	N2	C9	H7	180.0°	180.0°
C8	N2	C9	O3	3.6°	4.7°
C8	N2	C9	N3	178.0°	175.3°
N2	C8	C13	C14	170.7°	179.8°
N2	C8	C7	H6	9.0°	0.0°
N2	C8	C13	H14	9.2°	0.0°
N2	C9	O3	N3	178.2°	180.0°
N2	C9	N3	C10	177.4°	180.0°
C9	N2	C8	C13	145.9°	144.6°
N2	C9	N3	H8	2.6°	0.1°
O3	C9	N3	C10	1.1°	0.1°
O3	C9	N3	H8	179.0°	180.0°
O3	C9	N2	H7	176.4°	175.2°
C9	N3	C10	H8	180.0°	179.9°
C9	N3	C10	C11	143.7°	155.0°
C9	N3	C10	C12	74.0°	136.3°
C9	N3	C10	H9	70.7°	9.4°
N3	C9	N2	H7	1.9°	4.7°
N3	C10	C11	C12	108.0°	107.5°
N3	C10	C11	H9	145.7°	145.0°
N3	C10	C12	H9	144.9°	145.0°
N3	C10	C12	H13	0.6°	145.0°
N3	C10	C12	H12	141.7°	0.0°
N3	C10	C11	H11	1.5°	0.0°
N3	C10	C11	H10	142.6°	145.0°
C10	C11	C12	H11	109.4°	107.5°
C10	C11	C12	H10	109.4°	107.4°
C11	C10	C12	H9	106.3°	107.5°
C11	C10	N3	H8	36.4°	25.0°
C11	C10	C12	H13	109.4°	107.5°
C11	C10	C12	H12	109.4°	107.5°
C10	C11	H11	H10	144.8°	145.6°
C11	C12	H13	H12	144.8°	145.6°
C12	C11	H11	H10	144.8°	145.7°
C12	C10	N3	H8	106.0°	43.6°
C10	C12	H13	H12	144.8°	145.7°
C8	C13	C14	H14	180.0°	179.8°
C8	C13	C14	C5	0.8°	0.5°
C13	C8	C7	H6	178.0°	180.0°
C13	C8	N2	H7	34.1°	35.4°
C8	C13	C14	H15	179.2°	179.7°
C13	C14	C5	H15	180.0°	179.8°
C14	C5	C6	H5	178.1°	179.7°
C5	C14	C13	H14	179.3°	179.7°
C3	C15	C16	C19	178.8°	179.8°
C3	C15	C16	C17	179.8°	179.8°
C3	C15	C19	N4	177.6°	180.0°
C3	C15	C19	N	2.0°	0.4°
C15	C3	N1	H4	166.1°	143.8°
C3	C15	C16	H16	0.2°	0.1°
C15	C16	C17	H16	180.0°	179.9°
C15	C16	C17	C18	0.9°	0.4°
C16	C15	C19	N4	3.3°	0.1°
C16	C15	C19	N	177.1°	179.7°
C15	C16	C17	H17	179.1°	179.8°
C16	C17	C18	H17	180.0°	179.8°
C16	C17	C18	N4	1.9°	0.2°
C17	C16	C15	C19	1.5°	0.4°
C16	C17	C18	H18	178.1°	180.0°
C17	C18	N4	H18	180.0°	179.8°
C17	C18	N4	C19	0.3°	0.1°
C18	C17	C16	H16	179.1°	179.6°
C18	N4	C19	C15	2.3°	0.1°
C18	N4	C19	N	178.1°	179.4°
N4	C18	C17	H17	178.1°	180.0°
N4	C19	C15	N	179.6°	179.6°
C19	N4	C18	H18	179.7°	179.7°
C19	C15	C16	H16	178.5°	179.7°
C19	N	C	H1	6.9°	89.6°
C19	N	C	H2	113.1°	30.3°
C19	N	C	H	126.9°	150.3°
H8	N3	C10	H9	109.2°	170.7°
H5	C6	C7	H6	0.2°	0.0°
H9	C10	C12	H13	144.3°	0.0°
H9	C10	C12	H12	3.1°	145.0°
H9	C10	C11	H11	144.2°	145.0°
H9	C10	C11	H10	3.1°	0.0°
H14	C13	C14	H15	0.8°	0.1°
H17	C17	C18	H18	1.9°	0.2°
H17	C17	C16	H16	0.9°	0.1°
H13	C12	C11	H11	0.0°	145.0°
H13	C12	C11	H10	141.1°	0.1°
H12	C12	C11	H11	141.1°	0.0°
H12	C12	C11	H10	0.0°	145.1°
H1	C	H2	H	120.0°	120.1°

Release date:	2024-05-15
Definition date:	2024-04-04
Last modified:	2024-05-10
Release status:	REL
Processing site:	RCSB
Derived from:	7GZI