A1I8Y

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O5	C4	sing	1.43Å	1.42Å
C4	C3	sing	1.53Å	1.51Å
C3	C2	sing	1.53Å	1.52Å
C2	C1	sing	1.53Å	1.52Å
C2	N6	sing	1.47Å	1.45Å
N6	N10	sing	1.29Å	1.35Å	Aromatic
N6	C7	sing	1.35Å	1.35Å	Aromatic
N10	N9	doub	1.29Å	1.31Å	Aromatic
C7	C8	doub	1.37Å	1.37Å	Aromatic
CL20	C19	sing	1.74Å	1.74Å
N9	C8	sing	1.35Å	1.37Å	Aromatic
C8	C11	sing	1.48Å	1.48Å
C19	C11	sing	1.40Å	1.40Å	Aromatic
C19	C18	doub	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.41Å	1.41Å	Aromatic
C18	N17	sing	1.32Å	1.34Å	Aromatic
C12	C13	sing	1.46Å	1.43Å	Aromatic
C12	C16	sing	1.41Å	1.40Å	Aromatic
C13	C14	doub	1.34Å	1.36Å	Aromatic
N17	C16	doub	1.33Å	1.34Å	Aromatic
C16	N15	sing	1.37Å	1.36Å	Aromatic
C14	N15	sing	1.37Å	1.38Å	Aromatic
C2	H2	sing	1.09Å	1.10Å
C4	H4B	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
O5	H5	sing	0.97Å	0.95Å
C18	H18	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C1	H1B	sing	1.09Å	1.10Å
C1	H1C	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C3	H3B	sing	1.09Å	1.10Å
C7	H7	sing	1.08Å	1.08Å
N15	H15	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O5	C4	C3	111.0°	109.4°
O5	C4	H4B	109.1°	109.5°
O5	C4	H4A	109.1°	109.4°
C4	O5	H5	109.5°	113.9°
C4	C3	C2	113.3°	109.4°
C3	C4	H4B	109.1°	109.5°
C3	C4	H4A	109.1°	109.5°
C4	C3	H3A	108.5°	109.4°
C4	C3	H3B	108.5°	109.5°
C3	C2	C1	112.4°	109.5°
C3	C2	N6	109.9°	109.5°
C3	C2	H2	107.0°	109.4°
C2	C3	H3A	108.5°	109.5°
C2	C3	H3B	108.5°	109.5°
C1	C2	N6	112.4°	109.5°
C1	C2	H2	107.1°	109.5°
C2	C1	H1B	109.5°	109.5°
C2	C1	H1C	109.5°	109.5°
C2	C1	H1A	109.5°	109.5°
C2	N6	N10	121.3°	125.7°
C2	N6	C7	127.9°	125.7°
N6	C2	H2	107.8°	109.5°
N10	N6	C7	110.8°	108.5°
N6	N10	N9	107.0°	110.5°
N6	C7	C8	105.2°	106.0°
N6	C7	H7	127.4°	127.0°
N10	N9	C8	109.2°	108.8°
C7	C8	N9	107.8°	106.2°
C7	C8	C11	126.4°	126.9°
C8	C7	H7	127.4°	127.0°
CL20	C19	C11	119.7°	120.4°
CL20	C19	C18	119.4°	120.4°
N9	C8	C11	125.7°	126.9°
C8	C11	C19	122.4°	121.1°
C8	C11	C12	121.0°	121.1°
C11	C19	C18	120.9°	119.2°
C19	C11	C12	116.5°	117.8°
C19	C18	N17	123.5°	121.7°
C19	C18	H18	118.3°	119.1°
C11	C12	C13	135.6°	134.3°
C11	C12	C16	117.9°	119.4°
C18	N17	C16	115.6°	122.0°
N17	C18	H18	118.2°	119.1°
C13	C12	C16	106.3°	106.3°
C12	C13	C14	106.9°	106.9°
C12	C13	H13	126.6°	126.6°
C12	C16	N17	125.4°	119.9°
C12	C16	N15	108.5°	107.0°
C13	C14	N15	110.0°	109.8°
C13	C14	H14	125.0°	125.1°
C14	C13	H13	126.6°	126.5°
N17	C16	N15	126.0°	133.1°
C16	N15	C14	108.3°	110.0°
C16	N15	H15	125.8°	125.1°
N15	C14	H14	125.0°	125.1°
C14	N15	H15	125.9°	124.9°
H4B	C4	H4A	109.5°	109.5°
H1B	C1	H1C	109.5°	109.4°
H1B	C1	H1A	109.5°	109.5°
H1C	C1	H1A	109.5°	109.5°
H3A	C3	H3B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O5	C4	C3	H4B	120.2°	120.0°
O5	C4	C3	H4A	120.2°	119.9°
O5	C4	C3	C2	180.0°	180.0°
O5	C4	H4B	H4A	119.3°	120.0°
O5	C4	C3	H3A	59.4°	60.1°
O5	C4	C3	H3B	59.4°	60.0°
C4	C3	C2	H3A	120.6°	119.9°
C4	C3	C2	H3B	120.6°	120.0°
C4	C3	C2	C1	29.1°	65.0°
C4	C3	C2	N6	155.0°	175.0°
C4	C3	C2	H2	88.2°	55.0°
C3	C4	H4B	H4A	119.3°	120.1°
C3	C4	O5	H5	180.0°	180.0°
C4	C3	H3A	H3B	118.2°	120.1°
C3	C2	C1	N6	124.5°	120.0°
C3	C2	C1	H2	117.2°	120.0°
C3	C2	N6	H2	116.3°	120.0°
C3	C2	N6	N10	103.3°	95.0°
C3	C2	N6	C7	77.8°	85.0°
C2	C3	C4	H4B	59.8°	60.0°
C2	C3	C4	H4A	59.8°	60.1°
C3	C2	C1	H1B	180.0°	60.0°
C3	C2	C1	H1C	60.0°	60.0°
C3	C2	C1	H1A	60.0°	180.0°
C2	C3	H3A	H3B	118.3°	120.0°
C1	C2	N6	H2	117.8°	120.0°
C1	C2	N6	N10	22.6°	145.0°
C1	C2	N6	C7	156.3°	35.0°
C2	C1	H1B	H1C	120.0°	120.0°
C2	C1	H1B	H1A	120.0°	120.0°
C2	C1	H1C	H1A	120.0°	120.0°
C1	C2	C3	H3A	149.6°	54.9°
C1	C2	C3	H3B	91.5°	175.0°
C2	N6	N10	C7	179.1°	180.0°
C2	N6	N10	N9	179.0°	179.7°
C2	N6	C7	C8	178.8°	180.0°
N6	C2	C1	H1B	55.5°	60.0°
N6	C2	C1	H1C	64.6°	180.0°
N6	C2	C1	H1A	175.5°	60.0°
N6	C2	C3	H3A	84.4°	65.1°
N6	C2	C3	H3B	34.4°	55.0°
C2	N6	C7	H7	1.2°	0.1°
N10	N6	C7	C8	0.2°	0.0°
N6	N10	N9	C8	0.1°	0.5°
N10	N6	C2	H2	140.4°	25.0°
N10	N6	C7	H7	179.8°	180.0°
C7	N6	N10	N9	0.1°	0.3°
N6	C7	C8	H7	180.0°	179.9°
N6	C7	C8	N9	0.2°	0.3°
N6	C7	C8	C11	175.5°	180.0°
C7	N6	C2	H2	38.5°	155.1°
N10	N9	C8	C7	0.2°	0.5°
N10	N9	C8	C11	175.6°	179.8°
C7	C8	N9	C11	175.8°	179.7°
C7	C8	C11	C19	141.3°	133.1°
C7	C8	C11	C12	41.5°	46.9°
CL20	C19	C11	C8	1.4°	0.2°
CL20	C19	C11	C18	177.5°	179.7°
CL20	C19	C11	C12	175.9°	179.7°
CL20	C19	C18	N17	172.9°	179.7°
CL20	C19	C18	H18	7.1°	0.3°
N9	C8	C11	C19	43.7°	47.2°
N9	C8	C11	C12	133.6°	132.7°
N9	C8	C7	H7	179.7°	179.8°
C8	C11	C19	C12	177.3°	179.9°
C8	C11	C19	C18	179.0°	180.0°
C8	C11	C12	C13	9.0°	0.1°
C8	C11	C12	C16	177.1°	180.0°
C11	C8	C7	H7	4.5°	0.1°
C11	C19	C18	N17	4.7°	0.0°
C19	C11	C12	C13	173.6°	180.0°
C19	C11	C12	C16	0.3°	0.0°
C11	C19	C18	H18	175.3°	180.0°
C18	C19	C11	C12	1.7°	0.0°
C19	C18	N17	H18	180.0°	180.0°
C19	C18	N17	C16	5.2°	0.0°
C11	C12	C13	C16	174.4°	180.0°
C11	C12	C13	C14	174.4°	180.0°
C11	C12	C16	N17	0.5°	0.0°
C11	C12	C16	N15	175.6°	180.0°
C11	C12	C13	H13	5.6°	0.0°
C18	N17	C16	C12	3.2°	0.1°
C18	N17	C16	N15	172.2°	180.0°
C12	C13	C14	H13	180.0°	179.9°
C13	C12	C16	N17	176.1°	180.0°
C13	C12	C16	N15	0.0°	0.0°
C12	C13	C14	N15	0.1°	0.0°
C12	C13	C14	H14	179.9°	180.0°
C16	C12	C13	C14	0.0°	0.0°
C12	C16	N17	N15	175.4°	179.9°
C12	C16	N15	C14	0.0°	0.0°
C16	C12	C13	H13	180.0°	180.0°
C12	C16	N15	H15	180.0°	180.0°
C13	C14	N15	C16	0.0°	0.0°
C13	C14	N15	H14	180.0°	180.0°
C13	C14	N15	H15	180.0°	179.9°
N17	C16	N15	C14	176.1°	180.0°
C16	N17	C18	H18	174.8°	180.0°
N17	C16	N15	H15	3.9°	0.1°
C16	N15	C14	H15	180.0°	179.9°
C16	N15	C14	H14	180.0°	180.0°
N15	C14	C13	H13	180.0°	179.9°
H2	C2	C1	H1B	62.8°	180.0°
H2	C2	C1	H1C	177.2°	60.0°
H2	C2	C1	H1A	57.2°	60.0°
H2	C2	C3	H3A	32.3°	175.0°
H2	C2	C3	H3B	151.2°	65.0°
H4B	C4	O5	H5	59.8°	60.0°
H4B	C4	C3	H3A	179.6°	59.9°
H4B	C4	C3	H3B	60.8°	180.0°
H4A	C4	O5	H5	59.7°	60.0°
H4A	C4	C3	H3A	60.8°	180.0°
H4A	C4	C3	H3B	179.7°	59.9°
H14	C14	C13	H13	0.0°	0.1°
H14	C14	N15	H15	0.0°	0.0°
H1B	C1	H1C	H1A	120.0°	120.0°

Release date:	2026-02-11
Definition date:	2025-03-26
Last modified:	2026-02-06
Release status:	REL
Processing site:	PDBE
Derived from:	9QP3