A1JTA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C11	doub	1.39Å	1.37Å	Aromatic
C12	C13	sing	1.38Å	1.37Å	Aromatic
C11	C10	sing	1.39Å	1.38Å	Aromatic
C13	N1	doub	1.32Å	1.34Å	Aromatic
C10	C9	doub	1.38Å	1.38Å	Aromatic
N1	C9	sing	1.32Å	1.34Å	Aromatic
C9	C8	sing	1.51Å	1.52Å
C14	C8	sing	1.53Å	1.52Å
C14	C4	sing	1.51Å	1.48Å
C8	C7	sing	1.53Å	1.52Å
C4	O3	sing	1.34Å	1.37Å	Aromatic
C4	C5	doub	1.34Å	1.34Å	Aromatic
O3	C3	sing	1.34Å	1.36Å	Aromatic
C7	C6	sing	1.53Å	1.56Å
C5	C6	sing	1.50Å	1.53Å
C5	C2	sing	1.46Å	1.40Å	Aromatic
C3	C2	doub	1.37Å	1.35Å	Aromatic
C2	C1	sing	1.47Å	1.45Å
C1	O2	doub	1.22Å	1.21Å
C1	O1	sing	1.35Å	1.21Å
C6	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
O1	H8	sing	0.97Å	0.95Å
C3	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C12	C13	118.2°	119.2°
C12	C11	C10	119.4°	118.4°
C12	C11	H10	120.3°	120.8°
C11	C12	H11	120.9°	120.4°
C12	C13	N1	123.4°	120.7°
C12	C13	H7	118.3°	119.6°
C13	C12	H11	120.9°	120.4°
C11	C10	C9	119.2°	119.1°
C11	C10	H6	120.4°	120.5°
C10	C11	H10	120.3°	120.7°
C13	N1	C9	118.2°	121.8°
N1	C13	H7	118.3°	119.7°
C10	C9	N1	121.5°	120.8°
C10	C9	C8	121.8°	119.6°
C9	C10	H6	120.4°	120.4°
N1	C9	C8	116.7°	119.6°
C9	C8	C14	114.8°	109.5°
C9	C8	C7	111.5°	109.5°
C9	C8	H5	107.1°	109.5°
C8	C14	C4	107.2°	108.5°
C14	C8	C7	109.1°	109.7°
C14	C8	H5	107.1°	109.3°
C8	C14	H12	110.1°	109.6°
C8	C14	H13	110.0°	109.6°
C14	C4	O3	122.8°	127.6°
C14	C4	C5	127.4°	123.6°
C4	C14	H12	110.0°	109.8°
C4	C14	H13	110.0°	109.4°
C8	C7	C6	111.9°	109.4°
C8	C7	H3	108.8°	109.5°
C8	C7	H4	108.8°	109.5°
C7	C8	H5	107.0°	109.5°
O3	C4	C5	109.7°	108.8°
C4	O3	C3	106.5°	110.9°
C4	C5	C6	124.6°	125.0°
C4	C5	C2	107.0°	106.5°
O3	C3	C2	109.7°	108.5°
O3	C3	H9	125.1°	125.8°
C7	C6	C5	102.8°	108.4°
C7	C6	H1	111.1°	109.7°
C7	C6	H2	111.1°	109.7°
C6	C7	H3	108.9°	109.5°
C6	C7	H4	108.9°	109.5°
C6	C5	C2	128.3°	128.5°
C5	C6	H1	111.1°	109.7°
C5	C6	H2	111.1°	109.7°
C5	C2	C3	107.0°	105.3°
C5	C2	C1	127.4°	127.4°
C3	C2	C1	125.6°	127.3°
C2	C3	H9	125.2°	125.8°
C2	C1	O2	119.5°	120.0°
C2	C1	O1	119.8°	120.0°
O2	C1	O1	120.6°	120.0°
C1	O1	H8	109.5°	117.1°
H1	C6	H2	109.5°	109.7°
H3	C7	H4	109.5°	109.5°
H12	C14	H13	109.4°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C12	C13	H11	180.0°	180.0°
C12	C11	C10	H10	180.0°	180.0°
C11	C12	C13	N1	0.3°	0.0°
C12	C11	C10	C9	0.6°	0.0°
C12	C11	C10	H6	179.4°	180.0°
C11	C12	C13	H7	179.7°	180.0°
C13	C12	C11	C10	0.3°	0.0°
C12	C13	N1	H7	180.0°	179.9°
C12	C13	N1	C9	0.6°	0.0°
C13	C12	C11	H10	179.7°	180.0°
C11	C10	C9	H6	180.0°	180.0°
C11	C10	C9	N1	1.0°	0.0°
C11	C10	C9	C8	179.2°	180.0°
C10	C11	C12	H11	179.7°	180.0°
C13	N1	C9	C10	1.0°	0.0°
C13	N1	C9	C8	179.3°	180.0°
N1	C13	C12	H11	179.7°	180.0°
C10	C9	N1	C8	178.3°	180.0°
C10	C9	C8	C14	74.5°	35.2°
C10	C9	C8	C7	160.9°	85.0°
C10	C9	C8	H5	44.2°	155.0°
C9	C10	C11	H10	179.4°	180.0°
N1	C9	C8	C14	107.2°	144.8°
N1	C9	C8	C7	17.4°	95.0°
N1	C9	C8	H5	134.1°	25.0°
N1	C9	C10	H6	179.0°	180.0°
C9	N1	C13	H7	179.3°	180.0°
C9	C8	C14	C7	125.9°	120.1°
C9	C8	C14	H5	118.7°	119.9°
C9	C8	C14	C4	172.7°	170.1°
C9	C8	C7	H5	116.8°	120.0°
C9	C8	C7	C6	159.5°	170.2°
C9	C8	C7	H3	39.2°	69.8°
C9	C8	C7	H4	80.1°	50.2°
C8	C9	C10	H6	0.8°	0.0°
C9	C8	C14	H12	53.1°	70.0°
C9	C8	C14	H13	67.6°	50.6°
C8	C14	C4	H12	119.7°	119.8°
C8	C14	C4	H13	119.7°	119.6°
C14	C8	C7	H5	115.5°	119.9°
C8	C14	C4	O3	165.4°	163.0°
C8	C14	C4	C5	13.5°	16.6°
C14	C8	C7	C6	72.7°	69.8°
C14	C8	C7	H3	166.9°	50.2°
C14	C8	C7	H4	47.7°	170.2°
C8	C14	H12	H13	121.0°	120.5°
C4	C14	C8	C7	46.8°	50.0°
C14	C4	O3	C5	179.0°	179.6°
C14	C4	O3	C3	179.5°	179.7°
C14	C4	C5	C6	1.0°	0.4°
C14	C4	C5	C2	179.5°	179.7°
C4	C14	C8	H5	68.6°	70.0°
C4	C14	H12	H13	121.0°	120.3°
C8	C7	C6	H3	120.4°	120.0°
C8	C7	C6	H4	120.3°	120.0°
C8	C7	C6	C5	52.6°	49.3°
C8	C7	C6	H1	66.3°	169.0°
C8	C7	C6	H2	171.6°	70.5°
C8	C7	H3	H4	118.9°	120.0°
C7	C8	C14	H12	72.8°	169.9°
C7	C8	C14	H13	166.5°	69.5°
O3	C4	C5	C6	179.9°	179.9°
O3	C4	C5	C2	0.5°	0.0°
C4	O3	C3	C2	0.2°	0.0°
C4	O3	C3	H9	179.8°	180.0°
O3	C4	C14	H12	74.9°	43.2°
O3	C4	C14	H13	45.7°	77.4°
C5	C4	O3	C3	0.4°	0.0°
C4	C5	C6	C7	17.8°	16.1°
C4	C5	C6	C2	179.4°	179.9°
C4	C5	C2	C3	0.4°	0.0°
C4	C5	C2	C1	179.9°	180.0°
C4	C5	C6	H1	101.1°	135.9°
C4	C5	C6	H2	136.7°	103.6°
C5	C4	C14	H12	106.2°	136.4°
C5	C4	C14	H13	133.1°	103.0°
O3	C3	C2	C5	0.1°	0.0°
O3	C3	C2	H9	180.0°	179.9°
O3	C3	C2	C1	179.6°	180.0°
C7	C6	C5	H1	118.9°	119.7°
C7	C6	C5	H2	118.9°	119.8°
C7	C6	C5	C2	161.7°	163.8°
C7	C6	H1	H2	123.1°	120.6°
C6	C7	H3	H4	118.9°	120.1°
C6	C7	C8	H5	42.8°	50.2°
C6	C5	C2	C3	179.9°	179.9°
C6	C5	C2	C1	0.6°	0.1°
C5	C6	H1	H2	123.1°	120.5°
C5	C6	C7	H3	173.0°	70.7°
C5	C6	C7	H4	67.7°	169.2°
C5	C2	C3	C1	179.5°	180.0°
C5	C2	C1	O2	138.2°	0.1°
C5	C2	C1	O1	43.2°	180.0°
C2	C5	C6	H1	79.4°	44.0°
C2	C5	C6	H2	42.7°	76.5°
C5	C2	C3	H9	179.9°	179.9°
C3	C2	C1	O2	42.5°	180.0°
C3	C2	C1	O1	136.2°	0.0°
C2	C1	O2	O1	178.6°	179.9°
C2	C1	O1	H8	178.6°	180.0°
C1	C2	C3	H9	0.4°	0.0°
O2	C1	O1	H8	0.0°	0.1°
H1	C6	C7	H3	54.1°	49.0°
H1	C6	C7	H4	173.4°	71.0°
H2	C6	C7	H3	68.1°	169.6°
H2	C6	C7	H4	51.2°	49.5°
H3	C7	C8	H5	77.6°	170.2°
H4	C7	C8	H5	163.1°	69.8°
H5	C8	C14	H12	171.7°	49.9°
H5	C8	C14	H13	51.1°	170.5°
H6	C10	C11	H10	0.6°	0.0°
H7	C13	C12	H11	0.3°	0.1°
H10	C11	C12	H11	0.3°	0.0°

Release date:	2026-07-08
Definition date:	2025-10-28
Last modified:	2026-07-03
Release status:	REL
Processing site:	PDBE
Derived from:	9T3G