A1BYI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C9	sing	1.51Å	1.53Å
C8	C7	sing	1.51Å	1.53Å
N3	C9	doub	1.32Å	1.35Å	Aromatic
N3	C13	sing	1.32Å	1.33Å	Aromatic
C9	C10	sing	1.38Å	1.41Å	Aromatic
N2	C7	sing	1.35Å	1.45Å
N2	C6	sing	1.39Å	1.45Å
C13	C12	doub	1.38Å	1.36Å	Aromatic
C10	C11	doub	1.39Å	1.37Å	Aromatic
C7	O1	doub	1.21Å	1.19Å
C12	C11	sing	1.39Å	1.35Å	Aromatic
C6	S1	sing	1.71Å	1.66Å	Aromatic
C6	N4	doub	1.29Å	1.41Å	Aromatic
S1	C5	sing	1.76Å	1.65Å	Aromatic
N4	C4	sing	1.33Å	1.53Å	Aromatic
C5	C4	doub	1.34Å	1.45Å	Aromatic
C4	C3	sing	1.49Å	1.53Å
C3	C14	sing	1.41Å	1.42Å	Aromatic
C3	C2	doub	1.36Å	1.36Å	Aromatic
C14	N5	doub	1.31Å	1.37Å	Aromatic
C2	N1	sing	1.35Å	1.40Å	Aromatic
N5	N1	sing	1.40Å	1.40Å	Aromatic
N1	C1	sing	1.47Å	1.45Å
C1	H3	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C2	H4	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C10	H9	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C8	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
N2	H6	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C8	C7	111.4°	109.5°
C8	C9	N3	121.0°	119.6°
C8	C9	C10	122.2°	119.6°
C9	C8	H7	109.0°	109.5°
C9	C8	H8	109.0°	109.4°
C8	C7	N2	119.1°	120.0°
C8	C7	O1	120.8°	120.0°
C7	C8	H7	109.0°	109.5°
C7	C8	H8	109.0°	109.5°
C9	N3	C13	123.2°	121.7°
N3	C9	C10	116.8°	120.8°
N3	C13	C12	119.9°	120.8°
N3	C13	H12	120.0°	119.6°
C9	C10	C11	120.1°	119.1°
C9	C10	H9	120.0°	120.4°
C7	N2	C6	120.2°	120.0°
N2	C7	O1	120.0°	120.0°
C7	N2	H6	119.9°	120.0°
N2	C6	S1	127.5°	124.8°
N2	C6	N4	126.9°	124.8°
C6	N2	H6	119.9°	120.0°
C13	C12	C11	120.1°	119.2°
C12	C13	H12	120.0°	119.6°
C13	C12	H11	120.0°	120.5°
C10	C11	C12	119.9°	118.4°
C10	C11	H10	120.1°	120.8°
C11	C10	H9	120.0°	120.5°
C12	C11	H10	120.0°	120.8°
C11	C12	H11	119.9°	120.4°
S1	C6	N4	105.6°	110.4°
C6	S1	C5	103.0°	90.5°
C6	N4	C4	115.0°	116.9°
S1	C5	C4	107.9°	108.1°
S1	C5	H5	126.1°	126.0°
N4	C4	C5	108.5°	114.2°
N4	C4	C3	125.2°	122.9°
C5	C4	C3	126.4°	122.9°
C4	C5	H5	126.0°	125.9°
C4	C3	C14	125.8°	126.2°
C4	C3	C2	126.1°	126.2°
C14	C3	C2	108.1°	107.6°
C3	C14	N5	108.0°	108.1°
C3	C14	H13	126.0°	126.0°
C3	C2	N1	108.0°	107.6°
C3	C2	H4	126.0°	126.2°
C14	N5	N1	107.8°	108.5°
N5	C14	H13	126.0°	125.9°
C2	N1	N5	108.2°	108.2°
C2	N1	C1	126.0°	126.0°
N1	C2	H4	126.0°	126.2°
N5	N1	C1	125.9°	125.9°
N1	C1	H3	109.5°	109.4°
N1	C1	H2	109.5°	109.5°
N1	C1	H1	109.5°	109.5°
H3	C1	H2	109.4°	109.5°
H3	C1	H1	109.5°	109.5°
H2	C1	H1	109.5°	109.4°
H7	C8	H8	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C8	C7	H7	120.3°	120.0°
C9	C8	C7	H8	120.3°	120.0°
C8	C9	N3	C10	179.5°	179.9°
C8	C9	N3	C13	179.6°	179.7°
C9	C8	C7	N2	156.3°	180.0°
C8	C9	C10	C11	179.9°	180.0°
C9	C8	C7	O1	24.1°	0.0°
C8	C9	C10	H9	0.1°	0.1°
C9	C8	H7	H8	119.2°	119.9°
C7	C8	C9	N3	141.9°	54.9°
C7	C8	C9	C10	38.6°	125.0°
C8	C7	N2	O1	179.6°	180.0°
C8	C7	N2	C6	179.9°	179.9°
C7	C8	H7	H8	119.1°	120.0°
C8	C7	N2	H6	0.1°	0.0°
C9	N3	C13	C12	0.1°	0.2°
N3	C9	C10	C11	0.4°	0.1°
C9	N3	C13	H12	179.8°	179.7°
N3	C9	C10	H9	179.6°	180.0°
N3	C9	C8	H7	21.7°	175.0°
N3	C9	C8	H8	97.8°	65.1°
C13	N3	C9	C10	0.1°	0.2°
N3	C13	C12	H12	180.0°	179.9°
N3	C13	C12	C11	0.1°	0.0°
N3	C13	C12	H11	179.9°	180.0°
C9	C10	C11	H9	180.0°	179.9°
C9	C10	C11	C12	0.4°	0.3°
C9	C10	C11	H10	179.6°	179.9°
C10	C9	C8	H7	158.8°	4.9°
C10	C9	C8	H8	81.7°	115.0°
C7	N2	C6	H6	180.0°	179.9°
C7	N2	C6	S1	146.5°	0.1°
C7	N2	C6	N4	33.8°	179.9°
N2	C7	C8	H7	83.5°	60.0°
N2	C7	C8	H8	36.0°	60.0°
C6	N2	C7	O1	0.5°	0.1°
N2	C6	S1	N4	179.8°	179.9°
N2	C6	S1	C5	179.8°	179.9°
N2	C6	N4	C4	179.8°	179.8°
C13	C12	C11	C10	0.2°	0.3°
C13	C12	C11	H11	180.0°	180.0°
C13	C12	C11	H10	179.8°	179.9°
C10	C11	C12	H10	180.0°	179.6°
C10	C11	C12	H11	179.8°	179.7°
O1	C7	C8	H7	96.1°	120.1°
O1	C7	C8	H8	144.4°	120.0°
O1	C7	N2	H6	179.5°	180.0°
C11	C12	C13	H12	179.9°	180.0°
C12	C11	C10	H9	179.5°	179.8°
S1	C6	N4	C4	0.0°	0.1°
C6	S1	C5	C4	0.1°	0.2°
C6	S1	C5	H5	179.9°	179.9°
S1	C6	N2	H6	33.5°	180.0°
N4	C6	S1	C5	0.0°	0.1°
C6	N4	C4	C5	0.1°	0.2°
C6	N4	C4	C3	179.8°	179.9°
N4	C6	N2	H6	146.3°	0.2°
S1	C5	C4	N4	0.1°	0.2°
S1	C5	C4	H5	180.0°	180.0°
S1	C5	C4	C3	179.8°	179.9°
N4	C4	C5	C3	179.8°	179.7°
N4	C4	C3	C14	20.7°	175.2°
N4	C4	C3	C2	158.4°	4.7°
N4	C4	C5	H5	179.9°	179.8°
C5	C4	C3	C14	159.6°	5.1°
C5	C4	C3	C2	21.3°	175.0°
C4	C3	C14	C2	179.2°	179.9°
C4	C3	C14	N5	179.4°	179.9°
C4	C3	C2	N1	179.5°	180.0°
C4	C3	C2	H4	0.5°	0.2°
C4	C3	C14	H13	0.6°	0.1°
C3	C4	C5	H5	0.1°	0.1°
C3	C14	N5	H13	180.0°	180.0°
C14	C3	C2	N1	0.3°	0.0°
C3	C14	N5	N1	0.1°	0.0°
C14	C3	C2	H4	179.7°	179.7°
C2	C3	C14	N5	0.2°	0.0°
C3	C2	N1	H4	180.0°	179.8°
C3	C2	N1	N5	0.2°	0.1°
C3	C2	N1	C1	179.8°	179.7°
C2	C3	C14	H13	179.8°	180.0°
C14	N5	N1	C2	0.1°	0.1°
C14	N5	N1	C1	179.9°	179.7°
C2	N1	N5	C1	180.0°	179.6°
C2	N1	C1	H3	180.0°	90.0°
C2	N1	C1	H2	60.0°	150.0°
C2	N1	C1	H1	60.0°	30.0°
N5	N1	C1	H3	0.0°	90.4°
N5	N1	C1	H2	120.0°	29.6°
N5	N1	C1	H1	120.0°	149.6°
N5	N1	C2	H4	179.8°	179.7°
N1	N5	C14	H13	179.9°	180.0°
N1	C1	H3	H2	120.0°	120.0°
N1	C1	H3	H1	120.0°	120.0°
N1	C1	H2	H1	120.0°	120.0°
C1	N1	C2	H4	0.2°	0.1°
H3	C1	H2	H1	120.0°	120.0°
H10	C11	C10	H9	0.5°	0.1°
H10	C11	C12	H11	0.2°	0.1°
H12	C13	C12	H11	0.1°	0.0°

Release date:	2025-08-20
Definition date:	2025-02-27
Last modified:	2025-08-15
Release status:	REL
Processing site:	RCSB
Derived from:	9NIQ