A1I72

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C6	sing	1.37Å	1.37Å	Aromatic
N1	C7	sing	1.37Å	1.37Å	Aromatic
C6	C5	doub	1.34Å	1.37Å	Aromatic
C7	N2	doub	1.33Å	1.34Å	Aromatic
C7	C8	sing	1.41Å	1.40Å	Aromatic
N2	C11	sing	1.32Å	1.34Å	Aromatic
C3	C4	sing	1.53Å	1.51Å
C3	C2	sing	1.53Å	1.54Å
C5	C8	sing	1.46Å	1.44Å	Aromatic
C5	C2	sing	1.51Å	1.50Å
C8	C9	doub	1.40Å	1.39Å	Aromatic
C4	N	sing	1.47Å	1.46Å
C2	C1	sing	1.53Å	1.53Å
C11	C10	doub	1.39Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
N	C	sing	1.47Å	1.45Å
C1	C	sing	1.53Å	1.51Å
C11	H1	sing	1.08Å	1.08Å
N	H2	sing	1.01Å	1.00Å
C	H4	sing	1.09Å	1.10Å
C	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.08Å	1.08Å
C2	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.09Å	1.10Å
C4	H12	sing	1.09Å	1.10Å
C4	H13	sing	1.09Å	1.10Å
C6	H14	sing	1.08Å	1.08Å
C9	H15	sing	1.08Å	1.08Å
N1	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	N1	C7	108.2°	110.0°
N1	C6	C5	110.5°	110.0°
N1	C6	H14	124.7°	125.1°
C6	N1	H16	125.9°	125.0°
N1	C7	N2	125.4°	133.2°
N1	C7	C8	108.3°	107.0°
C7	N1	H16	125.9°	125.0°
C6	C5	C8	106.0°	106.8°
C6	C5	C2	127.6°	126.6°
C5	C6	H14	124.8°	125.0°
N2	C7	C8	126.3°	119.8°
C7	N2	C11	114.8°	121.7°
C7	C8	C5	107.0°	106.2°
C7	C8	C9	116.9°	119.5°
N2	C11	C10	124.1°	121.6°
N2	C11	H1	118.0°	119.2°
C4	C3	C2	115.3°	109.3°
C3	C4	N	110.7°	109.5°
C4	C3	H10	108.0°	109.5°
C4	C3	H11	108.0°	109.5°
C3	C4	H12	109.2°	109.4°
C3	C4	H13	109.2°	109.5°
C3	C2	C5	111.3°	109.6°
C3	C2	C1	110.2°	109.2°
C3	C2	H9	107.7°	109.5°
C2	C3	H10	108.0°	109.5°
C2	C3	H11	108.0°	109.5°
C8	C5	C2	126.4°	126.6°
C5	C8	C9	136.0°	134.3°
C5	C2	C1	111.5°	109.5°
C5	C2	H9	108.1°	109.5°
C8	C9	C10	118.6°	118.0°
C8	C9	H15	120.7°	121.0°
C4	N	C	109.2°	111.2°
C4	N	H2	109.5°	111.0°
N	C4	H12	109.2°	109.5°
N	C4	H13	109.1°	109.4°
C2	C1	C	112.9°	109.2°
C2	C1	H6	108.6°	109.5°
C2	C1	H7	108.6°	109.5°
C1	C2	H9	107.8°	109.5°
C11	C10	C9	119.2°	119.4°
C10	C11	H1	118.0°	119.2°
C11	C10	H8	120.4°	120.3°
C9	C10	H8	120.4°	120.3°
C10	C9	H15	120.7°	121.0°
N	C	C1	110.2°	109.5°
C	N	H2	109.5°	111.0°
N	C	H4	109.3°	109.5°
N	C	H5	109.3°	109.4°
C1	C	H4	109.3°	109.4°
C1	C	H5	109.3°	109.5°
C	C1	H6	108.6°	109.5°
C	C1	H7	108.6°	109.5°
H4	C	H5	109.5°	109.5°
H6	C1	H7	109.4°	109.6°
H10	C3	H11	109.5°	109.5°
H12	C4	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	N1	C7	H16	180.0°	179.6°
N1	C6	C5	H14	180.0°	179.8°
C6	N1	C7	N2	178.9°	180.0°
C6	N1	C7	C8	0.3°	0.5°
N1	C6	C5	C8	0.8°	0.1°
N1	C6	C5	C2	177.6°	179.7°
C7	N1	C6	C5	0.3°	0.4°
N1	C7	N2	C8	179.0°	179.5°
N1	C7	N2	C11	179.7°	180.0°
N1	C7	C8	C5	0.8°	0.4°
N1	C7	C8	C9	179.8°	179.6°
C7	N1	C6	H14	179.6°	179.8°
C6	C5	C8	C7	1.0°	0.2°
C6	C5	C2	C3	0.4°	59.5°
C6	C5	C8	C2	178.4°	179.8°
C6	C5	C8	C9	179.8°	179.2°
C6	C5	C2	C1	124.0°	60.2°
C6	C5	C2	H9	117.7°	179.6°
C5	C6	N1	H16	179.7°	180.0°
N2	C7	C8	C5	178.4°	180.0°
N2	C7	C8	C9	1.0°	0.8°
C7	N2	C11	C10	0.1°	0.0°
C7	N2	C11	H1	179.9°	179.7°
N2	C7	N1	H16	1.1°	0.4°
C8	C7	N2	C11	0.7°	0.5°
C7	C8	C5	C9	179.2°	179.0°
C7	C8	C5	C2	177.4°	180.0°
C7	C8	C9	C10	0.7°	0.6°
C7	C8	C9	H15	179.3°	179.6°
C8	C7	N1	H16	179.7°	179.9°
N2	C11	C10	H1	180.0°	179.7°
N2	C11	C10	C9	0.1°	0.3°
N2	C11	C10	H8	179.9°	179.7°
C4	C3	C2	H10	120.8°	119.9°
C4	C3	C2	H11	120.9°	120.0°
C4	C3	C2	C5	165.2°	177.6°
C3	C4	N	H12	120.2°	120.0°
C3	C4	N	H13	120.2°	120.0°
C4	C3	C2	C1	40.9°	57.7°
C3	C4	N	C	62.1°	61.7°
C3	C4	N	H2	57.9°	62.3°
C4	C3	C2	H9	76.4°	62.3°
C4	C3	H10	H11	117.3°	120.1°
C3	C4	H12	H13	119.4°	120.0°
C3	C2	C5	C8	178.5°	120.3°
C3	C2	C5	C1	123.6°	119.7°
C3	C2	C5	H9	118.2°	120.1°
C2	C3	C4	N	50.4°	59.1°
C3	C2	C1	H9	117.3°	119.9°
C3	C2	C1	C	43.8°	57.7°
C3	C2	C1	H6	164.4°	62.3°
C3	C2	C1	H7	76.7°	177.6°
C2	C3	H10	H11	117.3°	120.2°
C2	C3	C4	H12	170.6°	60.9°
C2	C3	C4	H13	69.8°	179.2°
C8	C5	C2	C1	58.0°	120.0°
C5	C8	C9	C10	178.5°	179.5°
C8	C5	C2	H9	60.3°	0.1°
C8	C5	C6	H14	179.2°	179.9°
C5	C8	C9	H15	1.5°	0.6°
C2	C5	C8	C9	1.8°	1.0°
C5	C2	C1	H9	118.5°	120.1°
C5	C2	C1	C	168.0°	177.6°
C5	C2	C1	H6	71.4°	57.7°
C5	C2	C1	H7	47.5°	62.4°
C5	C2	C3	H10	74.0°	57.7°
C5	C2	C3	H11	44.3°	62.5°
C2	C5	C6	H14	2.5°	0.2°
C8	C9	C10	C11	0.2°	0.0°
C8	C9	C10	H15	180.0°	179.9°
C8	C9	C10	H8	179.8°	180.0°
C4	N	C	H2	120.0°	124.1°
C4	N	C	C1	66.3°	61.8°
C4	N	C	H4	173.6°	178.3°
C4	N	C	H5	53.7°	58.2°
N	C4	C3	H10	171.2°	60.8°
N	C4	C3	H11	70.5°	179.1°
N	C4	H12	H13	119.4°	120.0°
C2	C1	C	N	57.9°	59.2°
C2	C1	C	H6	120.5°	119.9°
C2	C1	C	H7	120.5°	119.9°
C2	C1	C	H4	178.0°	179.2°
C2	C1	C	H5	62.2°	60.8°
C2	C1	H6	H7	118.4°	120.1°
C1	C2	C3	H10	161.7°	62.2°
C1	C2	C3	H11	80.0°	177.6°
C11	C10	C9	H8	180.0°	180.0°
C11	C10	C9	H15	179.8°	179.9°
C9	C10	C11	H1	179.9°	179.9°
N	C	C1	H4	120.1°	120.0°
N	C	C1	H5	120.1°	120.0°
N	C	H4	H5	119.7°	120.0°
N	C	C1	H6	178.4°	60.7°
N	C	C1	H7	62.6°	179.1°
C	N	C4	H12	177.8°	58.3°
C	N	C4	H13	58.1°	178.2°
C1	C	N	H2	53.6°	62.3°
C1	C	H4	H5	119.7°	120.0°
C	C1	H6	H7	118.5°	120.2°
C	C1	C2	H9	73.5°	62.2°
H1	C11	C10	H8	0.1°	0.0°
H2	N	C	H4	66.5°	57.6°
H2	N	C	H5	173.7°	177.7°
H2	N	C4	H12	62.3°	177.7°
H2	N	C4	H13	178.1°	57.7°
H4	C	C1	H6	61.5°	59.3°
H4	C	C1	H7	57.5°	60.9°
H5	C	C1	H6	58.3°	179.3°
H5	C	C1	H7	177.3°	59.1°
H6	C1	C2	H9	47.1°	177.8°
H7	C1	C2	H9	166.0°	57.7°
H8	C10	C9	H15	0.2°	0.1°
H9	C2	C3	H10	44.4°	177.8°
H9	C2	C3	H11	162.7°	57.7°
H10	C3	C4	H12	68.6°	179.2°
H10	C3	C4	H13	51.0°	59.2°
H11	C3	C4	H12	49.7°	59.1°
H11	C3	C4	H13	169.3°	60.9°
H14	C6	N1	H16	0.4°	0.2°

Release date:	2026-02-11
Definition date:	2025-03-25
Last modified:	2026-02-06
Release status:	REL
Processing site:	PDBE
Derived from:	9QNN