A1KOY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	O2	doub	1.21Å	1.23Å
O1	C13	sing	1.34Å	1.31Å
C12	C13	sing	1.51Å	1.50Å
N6	C12	sing	1.47Å	1.49Å
C11	C12	sing	1.53Å	1.53Å
C10	C11	sing	1.53Å	1.52Å
S	C10	sing	1.81Å	1.78Å
C9	S	sing	1.81Å	1.77Å
C8	C9	sing	1.53Å	1.53Å
C8	C7	sing	1.53Å	1.53Å
O	C8	sing	1.43Å	1.43Å
C7	N5	sing	1.47Å	1.49Å
N5	C6	sing	1.47Å	1.48Å
C6	C5	sing	1.53Å	1.53Å
C5	O	sing	1.43Å	1.43Å
N4	C5	sing	1.46Å	1.48Å
N4	C2	sing	1.37Å	1.34Å	Aromatic
C4	N4	sing	1.36Å	1.35Å	Aromatic
C2	N2	sing	1.33Å	1.35Å	Aromatic
C2	C3	doub	1.40Å	1.47Å	Aromatic
N2	C1	doub	1.32Å	1.35Å	Aromatic
C1	N1	sing	1.32Å	1.35Å	Aromatic
N1	C	doub	1.33Å	1.35Å	Aromatic
N3	C4	doub	1.30Å	1.37Å	Aromatic
C3	N3	sing	1.36Å	1.36Å	Aromatic
C	C3	sing	1.41Å	1.48Å	Aromatic
N	C	sing	1.38Å	1.37Å
N	H2	sing	0.97Å	1.00Å
N	H3	sing	0.97Å	1.00Å
C1	H4	sing	1.08Å	1.08Å
C10	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å
C4	H24	sing	1.08Å	1.08Å
C5	H	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C8	H1	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
N5	H22	sing	1.01Å	1.00Å
N6	H18	sing	1.01Å	1.00Å
N6	H19	sing	1.01Å	1.00Å
O1	H20	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C13	O1	119.1°	120.0°
O2	C13	C12	123.9°	120.0°
O1	C13	C12	117.0°	120.0°
C13	O1	H20	109.5°	117.0°
C13	C12	N6	108.2°	109.5°
C13	C12	C11	110.3°	109.5°
C13	C12	H17	109.4°	109.5°
N6	C12	C11	110.1°	109.5°
N6	C12	H17	109.6°	109.4°
C12	N6	H18	109.5°	111.0°
C12	N6	H19	109.5°	111.0°
C12	C11	C10	109.2°	109.5°
C12	C11	H15	109.6°	109.5°
C12	C11	H16	109.5°	109.5°
C11	C12	H17	109.1°	109.5°
C11	C10	S	111.2°	109.5°
C11	C10	H13	109.0°	109.4°
C11	C10	H14	109.1°	109.5°
C10	C11	H15	109.5°	109.5°
C10	C11	H16	109.5°	109.5°
C10	S	C9	102.8°	103.0°
S	C10	H13	109.1°	109.5°
S	C10	H14	109.0°	109.5°
S	C9	C8	109.7°	109.5°
S	C9	H11	109.4°	109.5°
S	C9	H12	109.4°	109.5°
C9	C8	C7	110.6°	109.5°
C9	C8	O	106.2°	109.5°
C9	C8	H1	109.6°	109.5°
C8	C9	H11	109.4°	109.4°
C8	C9	H12	109.4°	109.5°
C7	C8	O	109.7°	109.3°
C8	C7	N5	109.9°	109.3°
C8	C7	H10	109.4°	109.5°
C8	C7	H9	109.4°	109.5°
C7	C8	H1	109.6°	109.5°
C8	O	C5	112.2°	113.7°
O	C8	H1	111.2°	109.5°
C7	N5	C6	109.8°	110.8°
N5	C7	H10	109.3°	109.5°
N5	C7	H9	109.4°	109.5°
C7	N5	H22	109.4°	111.0°
N5	C6	C5	110.8°	109.3°
N5	C6	H6	109.1°	109.5°
N5	C6	H7	109.1°	109.5°
C6	N5	H22	109.4°	111.0°
C6	C5	O	109.9°	109.3°
C6	C5	N4	107.4°	109.5°
C6	C5	H	109.6°	109.5°
C5	C6	H6	109.1°	109.5°
C5	C6	H7	109.1°	109.5°
O	C5	N4	108.4°	109.5°
O	C5	H	111.0°	109.5°
C5	N4	C2	123.8°	126.3°
C5	N4	C4	127.4°	126.3°
N4	C5	H	110.3°	109.6°
C2	N4	C4	108.8°	107.4°
N4	C2	N2	133.4°	134.9°
N4	C2	C3	106.7°	106.0°
N4	C4	N3	110.7°	110.0°
N4	C4	H24	124.6°	125.0°
N2	C2	C3	119.9°	119.0°
C2	N2	C1	119.7°	120.7°
C2	C3	N3	106.1°	107.1°
C2	C3	C	117.1°	118.2°
N2	C1	N1	123.9°	122.5°
N2	C1	H4	118.1°	118.8°
C1	N1	C	122.4°	121.2°
N1	C1	H4	118.0°	118.7°
N1	C	C3	116.9°	118.4°
N1	C	N	120.6°	120.8°
C4	N3	C3	107.7°	109.4°
N3	C4	H24	124.6°	125.0°
N3	C3	C	136.8°	134.7°
C3	C	N	122.5°	120.8°
C	N	H2	109.5°	120.0°
C	N	H3	109.5°	120.0°
H2	N	H3	109.4°	120.0°
H13	C10	H14	109.5°	109.5°
H15	C11	H16	109.5°	109.4°
H6	C6	H7	109.5°	109.5°
H10	C7	H9	109.5°	109.5°
H11	C9	H12	109.5°	109.5°
H18	N6	H19	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C13	O1	C12	178.6°	179.9°
O2	C13	C12	N6	152.6°	20.0°
O2	C13	C12	C11	32.1°	100.0°
O2	C13	C12	H17	88.0°	140.0°
O2	C13	O1	H20	0.0°	0.1°
O1	C13	C12	N6	28.8°	160.0°
O1	C13	C12	C11	149.3°	79.9°
O1	C13	C12	H17	90.6°	40.1°
C13	C12	N6	C11	120.6°	120.1°
C13	C12	N6	H17	119.3°	120.0°
C13	C12	C11	H17	120.3°	120.0°
C13	C12	C11	C10	179.7°	175.0°
C13	C12	C11	H15	59.8°	55.0°
C13	C12	C11	H16	60.3°	65.0°
C13	C12	N6	H18	180.0°	64.0°
C13	C12	N6	H19	60.0°	60.0°
C12	C13	O1	H20	178.6°	180.0°
N6	C12	C11	H17	120.4°	119.9°
N6	C12	C11	C10	60.3°	65.0°
N6	C12	C11	H15	59.6°	175.0°
N6	C12	C11	H16	179.7°	55.1°
C12	N6	H18	H19	120.0°	124.0°
C12	C11	C10	H15	120.0°	120.0°
C12	C11	C10	H16	120.0°	120.0°
C12	C11	C10	S	171.7°	180.0°
C12	C11	C10	H13	51.4°	60.0°
C12	C11	C10	H14	68.1°	60.0°
C12	C11	H15	H16	120.1°	120.0°
C11	C12	N6	H18	59.3°	176.0°
C11	C12	N6	H19	179.3°	60.0°
C11	C10	S	H13	120.3°	120.0°
C11	C10	S	H14	120.3°	120.0°
C11	C10	S	C9	172.8°	180.0°
C11	C10	H13	H14	119.2°	120.0°
C10	C11	H15	H16	120.1°	120.0°
C10	C11	C12	H17	60.0°	55.0°
C10	S	C9	C8	59.7°	180.0°
S	C10	H13	H14	119.2°	120.0°
S	C10	C11	H15	68.3°	60.0°
S	C10	C11	H16	51.7°	60.0°
C10	S	C9	H11	60.3°	60.0°
C10	S	C9	H12	179.8°	60.0°
S	C9	C8	H11	120.0°	120.0°
S	C9	C8	H12	120.0°	120.0°
S	C9	C8	C7	57.1°	175.2°
S	C9	C8	O	176.0°	65.0°
C9	S	C10	H13	66.9°	60.0°
C9	S	C10	H14	52.5°	60.0°
S	C9	C8	H1	63.9°	55.0°
S	C9	H11	H12	119.9°	120.0°
C9	C8	C7	O	116.7°	119.9°
C9	C8	C7	H1	121.0°	120.2°
C9	C8	O	H1	119.2°	120.1°
C9	C8	C7	N5	174.4°	176.7°
C9	C8	O	C5	179.6°	178.6°
C9	C8	C7	H10	54.4°	56.8°
C9	C8	C7	H9	65.5°	63.3°
C8	C9	H11	H12	119.9°	120.0°
C7	C8	O	H1	121.4°	120.0°
C8	C7	N5	H10	120.1°	119.9°
C8	C7	N5	H9	120.0°	120.0°
C8	C7	N5	C6	56.1°	58.6°
C7	C8	O	C5	60.1°	58.6°
C8	C7	H10	H9	119.8°	120.1°
C7	C8	C9	H11	177.1°	55.2°
C7	C8	C9	H12	62.9°	64.8°
C8	C7	N5	H22	176.2°	177.6°
O	C8	C7	N5	57.7°	56.8°
C8	O	C5	C6	59.5°	58.6°
C8	O	C5	N4	176.6°	178.6°
C8	O	C5	H	62.0°	61.2°
O	C8	C7	H10	62.3°	63.1°
O	C8	C7	H9	177.8°	176.8°
O	C8	C9	H11	64.0°	175.0°
O	C8	C9	H12	56.0°	55.0°
C7	N5	C6	H22	120.1°	123.8°
C7	N5	C6	C5	55.9°	58.6°
C7	N5	C6	H6	64.3°	178.5°
C7	N5	C6	H7	176.0°	61.3°
N5	C7	H10	H9	119.8°	120.1°
N5	C7	C8	H1	64.6°	63.1°
N5	C6	C5	H6	120.2°	119.9°
N5	C6	C5	H7	120.2°	119.9°
N5	C6	C5	O	56.9°	56.8°
N5	C6	C5	N4	174.7°	176.8°
N5	C6	C5	H	65.4°	63.1°
N5	C6	H6	H7	119.4°	120.1°
C6	N5	C7	H10	64.0°	61.3°
C6	N5	C7	H9	176.2°	178.6°
C6	C5	O	N4	117.1°	120.0°
C6	C5	O	H	121.5°	119.9°
C6	C5	N4	H	119.4°	120.1°
C6	C5	N4	C2	93.6°	85.2°
C6	C5	N4	C4	84.8°	94.9°
C5	C6	H6	H7	119.4°	120.1°
C5	C6	N5	H22	175.9°	177.6°
O	C5	N4	H	121.8°	120.1°
O	C5	N4	C2	147.6°	155.0°
O	C5	N4	C4	33.9°	25.0°
O	C5	C6	H6	63.3°	176.7°
O	C5	C6	H7	177.1°	63.1°
C5	O	C8	H1	61.3°	61.3°
C5	N4	C2	C4	178.7°	179.9°
C5	N4	C2	N2	0.3°	0.0°
C5	N4	C2	C3	179.2°	179.7°
C5	N4	C4	N3	179.3°	179.7°
C5	N4	C4	H24	0.7°	0.0°
N4	C5	C6	H6	54.5°	63.3°
N4	C5	C6	H7	65.1°	56.9°
N4	C2	N2	C3	179.5°	179.7°
N4	C2	N2	C1	179.7°	180.0°
C2	N4	C4	N3	0.7°	0.3°
N4	C2	C3	N3	0.1°	0.2°
N4	C2	C3	C	180.0°	179.8°
C2	N4	C4	H24	179.3°	180.0°
C2	N4	C5	H	25.8°	34.9°
C4	N4	C2	N2	179.1°	179.9°
C4	N4	C2	C3	0.5°	0.3°
N4	C4	N3	H24	180.0°	179.7°
N4	C4	N3	C3	0.6°	0.2°
C4	N4	C5	H	155.7°	145.1°
C2	N2	C1	N1	0.1°	0.3°
N2	C2	C3	N3	179.5°	180.0°
N2	C2	C3	C	0.4°	0.0°
C2	N2	C1	H4	179.8°	179.7°
C3	C2	N2	C1	0.2°	0.3°
C2	C3	C	N1	0.3°	0.3°
C2	C3	N3	C4	0.3°	0.0°
C2	C3	N3	C	179.8°	179.9°
C2	C3	C	N	179.7°	180.0°
N2	C1	N1	H4	180.0°	179.9°
N2	C1	N1	C	0.2°	0.1°
C1	N1	C	C3	0.0°	0.3°
C1	N1	C	N	179.4°	179.9°
N1	C	C3	N3	179.5°	179.8°
N1	C	C3	N	179.4°	179.7°
N1	C	N	H2	0.0°	179.8°
N1	C	N	H3	120.0°	0.6°
C	N1	C1	H4	179.7°	180.0°
C4	N3	C3	C	179.6°	180.0°
N3	C3	C	N	0.1°	0.1°
C3	N3	C4	H24	179.4°	179.9°
C3	C	N	H2	179.4°	0.1°
C3	C	N	H3	60.6°	179.7°
C	N	H2	H3	120.0°	179.6°
H13	C10	C11	H15	171.4°	60.0°
H13	C10	C11	H16	68.6°	180.0°
H14	C10	C11	H15	51.9°	180.0°
H14	C10	C11	H16	172.0°	60.1°
H15	C11	C12	H17	180.0°	65.0°
H16	C11	C12	H17	59.9°	175.0°
H17	C12	N6	H18	60.7°	56.0°
H17	C12	N6	H19	59.3°	180.0°
H	C5	C6	H6	174.4°	56.8°
H	C5	C6	H7	54.8°	177.0°
H6	C6	N5	H22	55.8°	57.7°
H7	C6	N5	H22	63.9°	62.5°
H10	C7	C8	H1	175.4°	177.0°
H10	C7	N5	H22	56.1°	62.4°
H9	C7	C8	H1	55.5°	56.9°
H9	C7	N5	H22	63.7°	57.6°
H1	C8	C9	H11	56.2°	64.9°
H1	C8	C9	H12	176.1°	175.1°

Release date:	2026-09-16
Definition date:	2026-09-04
Last modified:	2026-09-11
Release status:	REL
Processing site:	PDBE
Derived from:	33YN