A1I61

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.48Å
C2	O1	sing	1.43Å	1.45Å
O1	C3	sing	1.35Å	1.34Å
C3	N1	doub	1.33Å	1.34Å	Aromatic
N1	C4	sing	1.32Å	1.35Å	Aromatic
C4	N2	doub	1.33Å	1.35Å	Aromatic
N2	C5	sing	1.31Å	1.34Å	Aromatic
C5	C6	doub	1.40Å	1.38Å	Aromatic
C6	C7	sing	1.47Å	1.49Å
C7	O2	doub	1.22Å	1.24Å
C7	N3	sing	1.35Å	1.38Å
N3	C8	sing	1.47Å	1.46Å
N3	C9	sing	1.46Å	1.46Å
C9	C10	sing	1.53Å	1.51Å
C10	C11	sing	1.53Å	1.53Å
C11	C12	sing	1.53Å	1.53Å
C12	C13	sing	1.53Å	1.52Å
C13	C14	sing	1.53Å	1.53Å
C4	N4	sing	1.38Å	1.34Å
C3	C6	sing	1.41Å	1.40Å	Aromatic
C9	C14	sing	1.53Å	1.51Å
C5	C8	sing	1.51Å	1.50Å
C1	H3	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
C13	H16	sing	1.09Å	1.10Å
C14	H17	sing	1.09Å	1.10Å
C14	H18	sing	1.09Å	1.10Å
N4	H20	sing	0.97Å	1.00Å
N4	H19	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	O1	109.8°	109.5°
C2	C1	H3	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H1	109.5°	109.5°
C1	C2	H5	109.4°	109.5°
C1	C2	H4	109.4°	109.5°
C2	O1	C3	113.8°	117.0°
O1	C2	H5	109.4°	109.4°
O1	C2	H4	109.4°	109.5°
O1	C3	N1	118.1°	120.7°
O1	C3	C6	122.3°	120.7°
C3	N1	C4	118.3°	121.1°
N1	C3	C6	119.4°	118.5°
N1	C4	N2	125.6°	122.0°
N1	C4	N4	117.3°	119.0°
C4	N2	C5	115.4°	120.7°
N2	C4	N4	117.1°	119.0°
N2	C5	C6	123.0°	119.6°
N2	C5	C8	126.2°	134.1°
C5	C6	C7	108.5°	108.5°
C5	C6	C3	118.0°	118.2°
C6	C5	C8	110.7°	106.3°
C6	C7	O2	129.6°	124.8°
C6	C7	N3	105.2°	110.3°
C7	C6	C3	133.3°	133.4°
O2	C7	N3	124.8°	124.8°
C7	N3	C8	113.6°	108.7°
C7	N3	C9	126.5°	125.7°
C8	N3	C9	119.5°	125.6°
N3	C8	C5	101.1°	106.2°
N3	C8	H6	111.5°	110.6°
N3	C8	H7	111.5°	109.6°
N3	C9	C10	116.2°	109.5°
N3	C9	C14	114.8°	109.5°
N3	C9	H8	106.1°	109.5°
C9	C10	C11	107.8°	109.5°
C10	C9	C14	107.8°	109.5°
C10	C9	H8	105.5°	109.4°
C9	C10	H9	109.9°	109.5°
C9	C10	H10	109.9°	109.4°
C10	C11	C12	111.4°	109.5°
C11	C10	H9	109.9°	109.5°
C11	C10	H10	109.9°	109.5°
C10	C11	H11	109.0°	109.5°
C10	C11	H12	109.0°	109.5°
C11	C12	C13	114.9°	109.5°
C12	C11	H11	109.0°	109.4°
C12	C11	H12	109.0°	109.4°
C11	C12	H13	108.1°	109.5°
C11	C12	H14	108.1°	109.5°
C12	C13	C14	112.2°	109.5°
C13	C12	H13	108.1°	109.5°
C13	C12	H14	108.1°	109.4°
C12	C13	H15	108.8°	109.4°
C12	C13	H16	108.8°	109.5°
C13	C14	C9	108.3°	109.5°
C14	C13	H15	108.8°	109.5°
C14	C13	H16	108.8°	109.5°
C13	C14	H17	109.7°	109.5°
C13	C14	H18	109.8°	109.5°
C4	N4	H20	109.5°	120.0°
C4	N4	H19	109.5°	120.0°
C14	C9	H8	105.5°	109.5°
C9	C14	H17	109.7°	109.5°
C9	C14	H18	109.7°	109.5°
C5	C8	H6	111.5°	110.1°
C5	C8	H7	111.5°	110.1°
H3	C1	H2	109.5°	109.4°
H3	C1	H1	109.5°	109.5°
H2	C1	H1	109.5°	109.4°
H5	C2	H4	109.5°	109.4°
H6	C8	H7	109.5°	110.1°
H9	C10	H10	109.5°	109.5°
H11	C11	H12	109.4°	109.5°
H13	C12	H14	109.5°	109.5°
H15	C13	H16	109.5°	109.5°
H17	C14	H18	109.5°	109.4°
H20	N4	H19	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	O1	H5	120.0°	120.0°
C1	C2	O1	H4	120.0°	120.1°
C1	C2	O1	C3	169.2°	180.0°
C2	C1	H3	H2	120.0°	120.0°
C2	C1	H3	H1	120.0°	120.1°
C2	C1	H2	H1	120.0°	120.1°
C1	C2	H5	H4	119.8°	120.0°
C2	O1	C3	N1	17.7°	0.0°
C2	O1	C3	C6	156.5°	179.7°
O1	C2	C1	H3	180.0°	59.9°
O1	C2	C1	H2	60.0°	60.0°
O1	C2	C1	H1	60.0°	180.0°
O1	C2	H5	H4	119.9°	120.0°
O1	C3	N1	C6	174.4°	179.8°
O1	C3	N1	C4	179.1°	180.0°
O1	C3	C6	C5	178.4°	179.8°
O1	C3	C6	C7	6.1°	0.0°
C3	O1	C2	H5	70.7°	60.0°
C3	O1	C2	H4	49.2°	59.9°
C3	N1	C4	N2	2.4°	0.0°
N1	C3	C6	C5	4.3°	0.4°
N1	C3	C6	C7	179.8°	179.7°
C3	N1	C4	N4	176.5°	180.0°
N1	C4	N2	N4	178.9°	180.0°
N1	C4	N2	C5	0.6°	0.1°
C4	N1	C3	C6	4.8°	0.2°
N1	C4	N4	H20	0.0°	0.0°
N1	C4	N4	H19	120.0°	180.0°
C4	N2	C5	C6	1.1°	0.1°
C4	N2	C5	C8	177.7°	180.0°
N2	C4	N4	H20	179.0°	179.9°
N2	C4	N4	H19	59.0°	0.0°
N2	C5	C6	C8	179.0°	179.9°
N2	C5	C6	C7	177.8°	179.7°
N2	C5	C8	N3	173.5°	179.4°
C5	N2	C4	N4	179.5°	180.0°
N2	C5	C6	C3	1.3°	0.4°
N2	C5	C8	H6	54.9°	60.8°
N2	C5	C8	H7	67.8°	60.9°
C5	C6	C7	C3	175.8°	179.9°
C5	C6	C7	O2	175.5°	179.8°
C5	C6	C7	N3	2.9°	0.2°
C6	C5	C8	N3	7.5°	0.4°
C6	C5	C8	H6	126.2°	119.4°
C6	C5	C8	H7	111.1°	119.0°
C6	C7	O2	N3	171.3°	180.0°
C6	C7	N3	C8	8.2°	0.5°
C6	C7	N3	C9	165.0°	180.0°
C7	C6	C5	C8	3.2°	0.2°
O2	C7	N3	C8	178.7°	179.5°
O2	C7	N3	C9	8.0°	0.0°
O2	C7	C6	C3	0.3°	0.1°
C7	N3	C8	C9	173.7°	179.5°
C7	N3	C9	C10	32.1°	60.0°
N3	C7	C6	C3	172.9°	179.9°
C7	N3	C9	C14	95.0°	60.0°
C7	N3	C8	C5	9.7°	0.6°
C7	N3	C8	H6	128.4°	118.9°
C7	N3	C8	H7	108.9°	119.5°
C7	N3	C9	H8	148.9°	180.0°
C8	N3	C9	C10	140.8°	120.6°
C8	N3	C9	C14	92.1°	119.4°
N3	C8	C5	H6	118.7°	119.8°
N3	C8	C5	H7	118.6°	118.6°
N3	C8	H6	H7	123.9°	121.3°
C8	N3	C9	H8	23.9°	0.6°
N3	C9	C10	C14	130.5°	120.0°
N3	C9	C10	H8	117.2°	120.0°
N3	C9	C10	C11	160.6°	180.0°
N3	C9	C14	C13	161.3°	180.0°
N3	C9	C14	H8	116.4°	120.0°
C9	N3	C8	C5	164.0°	179.9°
C9	N3	C8	H6	45.4°	60.6°
C9	N3	C8	H7	77.4°	61.0°
N3	C9	C10	H9	40.8°	60.0°
N3	C9	C10	H10	79.7°	60.0°
N3	C9	C14	H17	41.5°	60.0°
N3	C9	C14	H18	78.8°	60.0°
C9	C10	C11	H9	119.7°	120.0°
C9	C10	C11	H10	119.7°	120.0°
C9	C10	C11	C12	56.7°	60.0°
C10	C9	C14	C13	67.4°	60.0°
C10	C9	C14	H8	112.4°	119.9°
C9	C10	H9	H10	120.8°	120.0°
C9	C10	C11	H11	63.6°	60.0°
C9	C10	C11	H12	177.1°	180.0°
C10	C9	C14	H17	172.8°	60.1°
C10	C9	C14	H18	52.4°	180.0°
C10	C11	C12	H11	120.3°	120.0°
C10	C11	C12	H12	120.3°	120.0°
C10	C11	C12	C13	45.1°	60.0°
C11	C10	C9	C14	69.0°	60.0°
C11	C10	C9	H8	43.4°	60.0°
C11	C10	H9	H10	120.8°	120.0°
C10	C11	H11	H12	119.1°	120.1°
C10	C11	C12	H13	165.9°	180.0°
C10	C11	C12	H14	75.7°	60.0°
C11	C12	C13	H13	120.8°	120.0°
C11	C12	C13	H14	120.8°	120.0°
C11	C12	C13	C14	43.7°	60.0°
C12	C11	C10	H9	176.5°	180.0°
C12	C11	C10	H10	63.0°	60.0°
C12	C11	H11	H12	119.1°	119.9°
C11	C12	H13	H14	117.5°	120.0°
C11	C12	C13	H15	76.7°	60.0°
C11	C12	C13	H16	164.1°	180.0°
C12	C13	C14	H15	120.4°	120.0°
C12	C13	C14	H16	120.4°	120.0°
C12	C13	C14	C9	53.9°	60.0°
C13	C12	C11	H11	75.2°	60.0°
C13	C12	C11	H12	165.4°	180.0°
C13	C12	H13	H14	117.5°	120.0°
C12	C13	H15	H16	118.7°	120.0°
C12	C13	C14	H17	173.7°	60.0°
C12	C13	C14	H18	65.9°	180.0°
C13	C14	C9	H17	119.8°	120.0°
C13	C14	C9	H18	119.8°	120.0°
C13	C14	C9	H8	45.0°	60.0°
C14	C13	C12	H13	164.5°	180.0°
C14	C13	C12	H14	77.1°	60.0°
C14	C13	H15	H16	118.7°	120.0°
C13	C14	H17	H18	120.6°	120.0°
C4	N4	H20	H19	120.0°	180.0°
C3	C6	C5	C8	179.7°	179.7°
C14	C9	C10	H9	171.3°	180.0°
C14	C9	C10	H10	50.7°	60.0°
C9	C14	C13	H15	66.5°	60.0°
C9	C14	C13	H16	174.3°	180.0°
C9	C14	H17	H18	120.5°	120.0°
C5	C8	H6	H7	123.9°	121.7°
H3	C1	H2	H1	120.0°	119.9°
H3	C1	C2	H5	60.0°	60.0°
H3	C1	C2	H4	59.9°	180.0°
H2	C1	C2	H5	60.1°	180.0°
H2	C1	C2	H4	180.0°	60.0°
H1	C1	C2	H5	179.9°	60.0°
H1	C1	C2	H4	60.1°	59.9°
H8	C9	C10	H9	76.3°	60.0°
H8	C9	C10	H10	163.1°	180.0°
H8	C9	C14	H17	74.8°	NaN°
H8	C9	C14	H18	164.8°	60.0°
H9	C10	C11	H11	56.2°	60.0°
H9	C10	C11	H12	63.2°	60.0°
H10	C10	C11	H11	176.7°	179.9°
H10	C10	C11	H12	57.3°	60.0°
H11	C11	C12	H13	45.6°	60.0°
H11	C11	C12	H14	164.0°	180.0°
H12	C11	C12	H13	73.8°	60.0°
H12	C11	C12	H14	44.6°	60.0°
H13	C12	C13	H15	44.1°	60.0°
H13	C12	C13	H16	75.1°	60.0°
H14	C12	C13	H15	162.5°	180.0°
H14	C12	C13	H16	43.3°	60.0°
H15	C13	C14	H17	53.3°	NaN°
H15	C13	C14	H18	173.7°	60.0°
H16	C13	C14	H17	65.9°	60.0°
H16	C13	C14	H18	54.5°	60.0°

Release date:	2025-08-13
Definition date:	2025-03-19
Last modified:	2025-08-08
Release status:	REL
Processing site:	PDBE
Derived from:	9QEA