A1I62

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.49Å
C2	O1	sing	1.43Å	1.43Å
O1	C3	sing	1.35Å	1.34Å
C3	N1	doub	1.33Å	1.32Å	Aromatic
N1	C4	sing	1.33Å	1.35Å	Aromatic
C4	N2	doub	1.33Å	1.36Å	Aromatic
N2	C5	sing	1.31Å	1.34Å	Aromatic
C5	C6	doub	1.40Å	1.35Å	Aromatic
C6	C7	sing	1.47Å	1.47Å
C7	O2	doub	1.22Å	1.23Å
C7	N3	sing	1.34Å	1.37Å
N3	C8	sing	1.47Å	1.46Å
N3	C9	sing	1.47Å	1.47Å
C9	C10	sing	1.53Å	1.51Å
C10	C11	sing	1.53Å	1.53Å
C11	C12	sing	1.53Å	1.52Å
C12	C13	sing	1.53Å	1.52Å
C13	C14	sing	1.53Å	1.52Å
C14	O3	sing	1.43Å	1.43Å
C4	N4	sing	1.38Å	1.34Å
C3	C6	sing	1.41Å	1.39Å	Aromatic
C9	C14	sing	1.53Å	1.52Å
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	H10	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C13	H16	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
C14	H17	sing	1.09Å	1.10Å
O3	H18	sing	0.97Å	0.95Å
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	106.0°	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	110.3°	109.4°
C1	C2	H4	110.3°	109.5°
C2	O1	C3	118.9°	117.0°
O1	C2	H5	110.3°	109.5°
O1	C2	H4	110.3°	109.5°
O1	C3	N1	122.8°	120.7°
O1	C3	C6	116.5°	120.7°
C3	N1	C4	116.9°	121.0°
N1	C3	C6	120.7°	118.6°
N1	C4	N2	125.0°	122.0°
N1	C4	N4	117.4°	119.0°
C4	N2	C5	116.8°	120.7°
N2	C4	N4	117.6°	119.0°
N2	C5	C6	120.5°	119.5°
N2	C5	C8	128.8°	134.2°
C5	C6	C7	108.7°	108.5°
C5	C6	C3	120.1°	118.2°
C6	C5	C8	110.7°	106.3°
C6	C7	O2	128.6°	124.8°
C6	C7	N3	105.9°	110.3°
C7	C6	C3	131.2°	133.4°
O2	C7	N3	125.4°	124.8°
C7	N3	C8	112.5°	108.8°
C7	N3	C9	122.4°	125.6°
C8	N3	C9	125.1°	125.6°
N3	C8	C5	101.1°	106.1°
N3	C8	H6	111.5°	110.7°
N3	C8	H7	111.5°	109.6°
N3	C9	C10	112.1°	109.5°
N3	C9	C14	110.0°	109.5°
N3	C9	H8	108.6°	109.5°
C9	C10	C11	110.9°	109.5°
C10	C9	C14	110.0°	109.5°
C10	C9	H8	108.0°	109.5°
C9	C10	H10	109.1°	109.5°
C9	C10	H9	109.1°	109.5°
C10	C11	C12	112.4°	109.5°
C11	C10	H10	109.1°	109.5°
C11	C10	H9	109.1°	109.4°
C10	C11	H12	108.7°	109.5°
C10	C11	H11	108.7°	109.5°
C11	C12	C13	110.8°	109.4°
C12	C11	H12	108.7°	109.4°
C12	C11	H11	108.7°	109.4°
C11	C12	H13	109.1°	109.4°
C11	C12	H14	109.2°	109.5°
C12	C13	C14	110.0°	109.5°
C13	C12	H13	109.1°	109.5°
C13	C12	H14	109.1°	109.5°
C12	C13	H16	109.3°	109.4°
C12	C13	H15	109.3°	109.5°
C13	C14	O3	110.0°	109.5°
C13	C14	C9	110.1°	109.5°
C14	C13	H16	109.3°	109.5°
C14	C13	H15	109.3°	109.5°
C13	C14	H17	108.8°	109.4°
O3	C14	C9	109.2°	109.5°
O3	C14	H17	110.0°	109.5°
C14	O3	H18	109.5°	114.0°
C4	N4	H20	109.5°	120.0°
C4	N4	H19	109.5°	120.0°
C14	C9	H8	108.0°	109.4°
C9	C14	H17	108.8°	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	109.4°	109.5°
H2	C1	H1	109.4°	109.4°
H5	C2	H4	109.5°	109.5°
H6	C8	H7	109.5°	110.2°
H10	C10	H9	109.4°	109.4°
H12	C11	H11	109.5°	109.5°
H13	C12	H14	109.5°	109.5°
H16	C13	H15	109.5°	109.5°
H20	N4	H19	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	O1	H5	119.5°	119.9°
C1	C2	O1	H4	119.4°	120.0°
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°	120.0°
C1	C2	H5	H4	121.6°	120.0°
C2	O1	C3	N1	11.7°	0.1°
C2	O1	C3	C6	167.3°	179.7°
O1	C2	C1	H3	180.0°	60.0°
O1	C2	C1	H2	60.0°	60.0°
O1	C2	C1	H1	60.0°	180.0°
O1	C2	H5	H4	121.6°	120.0°
O1	C3	N1	C6	178.9°	179.8°
O1	C3	N1	C4	179.5°	180.0°
O1	C3	C6	C5	179.6°	179.8°
O1	C3	C6	C7	1.6°	0.1°
C3	O1	C2	H5	71.3°	60.1°
C3	O1	C2	H4	49.8°	60.0°
C3	N1	C4	N2	0.9°	0.0°
N1	C3	C6	C5	1.4°	0.4°
N1	C3	C6	C7	179.4°	179.7°
C3	N1	C4	N4	179.3°	180.0°
N1	C4	N2	N4	179.8°	180.0°
N1	C4	N2	C5	0.0°	0.0°
C4	N1	C3	C6	1.5°	0.2°
N1	C4	N4	H20	0.0°	0.0°
N1	C4	N4	H19	120.0°	180.0°
C4	N2	C5	C6	0.2°	0.2°
C4	N2	C5	C8	179.8°	180.0°
N2	C4	N4	H20	179.8°	180.0°
N2	C4	N4	H19	60.2°	0.0°
N2	C5	C6	C8	179.7°	179.8°
N2	C5	C6	C7	178.8°	179.7°
N2	C5	C8	N3	173.3°	179.4°
C5	N2	C4	N4	179.8°	180.0°
N2	C5	C6	C3	0.5°	0.5°
N2	C5	C8	H6	54.7°	60.8°
N2	C5	C8	H7	68.1°	60.8°
C5	C6	C7	C3	178.1°	179.8°
C5	C6	C7	O2	177.6°	179.7°
C5	C6	C7	N3	5.5°	0.2°
C6	C5	C8	N3	6.3°	0.4°
C6	C5	C8	H6	125.0°	119.4°
C6	C5	C8	H7	112.3°	118.9°
C6	C7	O2	N3	176.3°	179.9°
C6	C7	N3	C8	10.0°	0.5°
C6	C7	N3	C9	170.9°	180.0°
C7	C6	C5	C8	0.9°	0.1°
O2	C7	N3	C8	173.0°	179.5°
O2	C7	N3	C9	6.1°	0.0°
O2	C7	C6	C3	4.3°	0.1°
C7	N3	C8	C9	179.1°	179.5°
C7	N3	C9	C10	136.5°	60.0°
N3	C7	C6	C3	172.6°	179.9°
C7	N3	C9	C14	100.8°	60.0°
C7	N3	C8	C5	10.1°	0.5°
C7	N3	C8	H6	128.8°	118.9°
C7	N3	C8	H7	108.5°	119.4°
C7	N3	C9	H8	17.2°	179.9°
C8	N3	C9	C10	44.5°	119.4°
C8	N3	C9	C14	78.2°	120.6°
N3	C8	C5	H6	118.6°	119.8°
N3	C8	C5	H7	118.6°	118.5°
N3	C8	H6	H7	123.9°	121.3°
C8	N3	C9	H8	163.8°	0.6°
N3	C9	C10	C14	122.7°	120.0°
N3	C9	C10	H8	119.6°	120.0°
N3	C9	C10	C11	179.0°	180.0°
N3	C9	C14	C13	175.6°	180.0°
N3	C9	C14	O3	63.6°	60.0°
N3	C9	C14	H8	118.4°	120.0°
C9	N3	C8	C5	170.8°	179.9°
C9	N3	C8	H6	52.2°	60.6°
C9	N3	C8	H7	70.6°	61.1°
N3	C9	C10	H10	58.8°	60.0°
N3	C9	C10	H9	60.8°	60.0°
N3	C9	C14	H17	56.5°	60.0°
C9	C10	C11	H10	120.2°	120.1°
C9	C10	C11	H9	120.2°	120.0°
C9	C10	C11	C12	53.3°	60.0°
C10	C9	C14	C13	60.4°	60.0°
C10	C9	C14	O3	60.4°	60.0°
C10	C9	C14	H8	117.7°	120.0°
C9	C10	H10	H9	119.3°	120.0°
C9	C10	C11	H12	173.7°	180.0°
C9	C10	C11	H11	67.1°	59.9°
C10	C9	C14	H17	179.6°	180.0°
C10	C11	C12	H12	120.4°	120.0°
C10	C11	C12	H11	120.4°	120.0°
C10	C11	C12	C13	53.3°	60.0°
C11	C10	C9	C14	56.2°	60.0°
C11	C10	C9	H8	61.4°	59.9°
C11	C10	H10	H9	119.4°	119.9°
C10	C11	H12	H11	118.7°	120.1°
C10	C11	C12	H13	66.8°	60.0°
C10	C11	C12	H14	173.5°	180.0°
C11	C12	C13	H13	120.2°	119.9°
C11	C12	C13	H14	120.2°	120.0°
C11	C12	C13	C14	56.6°	60.0°
C12	C11	C10	H10	66.9°	60.0°
C12	C11	C10	H9	173.5°	180.0°
C12	C11	H12	H11	118.7°	119.9°
C11	C12	H13	H14	119.4°	120.0°
C11	C12	C13	H16	176.7°	180.0°
C11	C12	C13	H15	63.4°	60.0°
C12	C13	C14	H16	120.1°	119.9°
C12	C13	C14	H15	120.0°	120.0°
C12	C13	C14	O3	59.9°	60.0°
C12	C13	C14	C9	60.5°	60.0°
C13	C12	C11	H12	173.8°	180.0°
C13	C12	C11	H11	67.1°	60.0°
C13	C12	H13	H14	119.4°	120.1°
C12	C13	H16	H15	119.7°	120.0°
C12	C13	C14	H17	179.6°	179.9°
C13	C14	O3	C9	120.9°	120.0°
C13	C14	O3	H17	119.8°	120.0°
C13	C14	C9	H17	119.2°	120.0°
C13	C14	C9	H8	57.3°	60.0°
C14	C13	C12	H13	63.6°	59.9°
C14	C13	C12	H14	176.8°	180.0°
C14	C13	H16	H15	119.8°	120.0°
C13	C14	O3	H18	180.0°	60.0°
O3	C14	C9	H17	120.0°	120.0°
O3	C14	C9	H8	178.1°	180.0°
O3	C14	C13	H16	60.2°	59.9°
O3	C14	C13	H15	179.9°	180.0°
C4	N4	H20	H19	120.0°	180.0°
C3	C6	C5	C8	179.2°	179.7°
C14	C9	C10	H10	64.0°	60.0°
C14	C9	C10	H9	176.5°	180.0°
C9	C14	C13	H16	179.4°	179.9°
C9	C14	C13	H15	59.5°	60.0°
C9	C14	O3	H18	59.1°	180.0°
C5	C8	H6	H7	123.9°	121.7°
H3	C1	H2	H1	120.0°	120.0°
H3	C1	C2	H5	60.6°	60.0°
H3	C1	C2	H4	60.5°	180.0°
H2	C1	C2	H5	59.5°	180.0°
H2	C1	C2	H4	179.4°	60.0°
H1	C1	C2	H5	179.4°	60.0°
H1	C1	C2	H4	59.5°	59.9°
H8	C9	C10	H10	178.3°	180.0°
H8	C9	C10	H9	58.8°	60.0°
H8	C9	C14	H17	61.9°	60.0°
H10	C10	C11	H12	53.5°	59.9°
H10	C10	C11	H11	172.7°	180.0°
H9	C10	C11	H12	66.0°	60.0°
H9	C10	C11	H11	53.1°	60.1°
H12	C11	C12	H13	53.6°	60.1°
H12	C11	C12	H14	66.0°	60.0°
H11	C11	C12	H13	172.7°	180.0°
H11	C11	C12	H14	53.1°	60.0°
H13	C12	C13	H16	56.5°	60.0°
H13	C12	C13	H15	176.4°	179.9°
H14	C12	C13	H16	63.1°	60.1°
H14	C12	C13	H15	56.8°	60.0°
H16	C13	C14	H17	60.3°	60.1°
H15	C13	C14	H17	59.6°	60.0°
H17	C14	O3	H18	60.2°	59.9°

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