YQO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.21Å	1.21Å
N1	C1	sing	1.34Å	1.37Å
N1	C13	sing	1.34Å	1.37Å
O3	C13	doub	1.21Å	1.21Å
C1	C2	sing	1.51Å	1.50Å
C13	C4	sing	1.50Å	1.52Å
C2	C3	sing	1.53Å	1.53Å
C3	C4	sing	1.52Å	1.52Å
C4	O2	sing	1.43Å	1.48Å
C4	C5	sing	1.54Å	1.53Å
O2	N2	sing	1.42Å	1.41Å
N2	C6	doub	1.29Å	1.27Å
C5	C6	sing	1.52Å	1.50Å
C6	C7	sing	1.48Å	1.47Å
CL2	C12	sing	1.74Å	1.74Å
C7	C12	doub	1.40Å	1.41Å	Aromatic
C7	C8	sing	1.40Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
C11	C10	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.39Å	1.38Å	Aromatic
C10	CL1	sing	1.74Å	1.74Å
C8	H1	sing	1.08Å	1.08Å
C9	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.08Å	1.08Å
N1	H4	sing	0.97Å	1.00Å
C2	H6	sing	1.09Å	1.10Å
C2	H7	sing	1.09Å	1.10Å
C3	H8	sing	1.09Å	1.10Å
C3	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
C5	H11	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	N1	120.2°	119.2°
O1	C1	C2	122.6°	119.1°
C1	N1	C13	127.8°	122.3°
N1	C1	C2	117.2°	121.7°
C1	N1	H4	116.1°	118.8°
N1	C13	O3	120.3°	119.5°
N1	C13	C4	118.7°	121.0°
C13	N1	H4	116.1°	118.9°
O3	C13	C4	120.9°	119.5°
C1	C2	C3	114.4°	109.3°
C1	C2	H6	108.2°	109.4°
C1	C2	H7	108.3°	109.5°
C13	C4	C3	110.6°	110.8°
C13	C4	O2	112.3°	111.1°
C13	C4	C5	109.4°	110.7°
C2	C3	C4	114.3°	108.7°
C3	C2	H6	108.2°	109.5°
C3	C2	H7	108.2°	109.5°
C2	C3	H8	108.3°	109.6°
C2	C3	H9	108.2°	109.6°
C3	C4	O2	106.8°	110.7°
C3	C4	C5	114.4°	110.7°
C4	C3	H8	108.2°	109.6°
C4	C3	H9	108.3°	109.6°
O2	C4	C5	103.2°	102.6°
C4	O2	N2	109.7°	107.4°
C4	C5	C6	101.0°	102.4°
C4	C5	H10	111.5°	110.8°
C4	C5	H11	111.5°	110.9°
O2	N2	C6	109.1°	112.9°
N2	C6	C5	114.0°	108.2°
N2	C6	C7	121.9°	125.9°
C5	C6	C7	124.0°	125.9°
C6	C5	H10	111.6°	110.8°
C6	C5	H11	111.6°	110.8°
C6	C7	C12	122.2°	120.1°
C6	C7	C8	119.7°	120.1°
CL2	C12	C7	121.8°	120.1°
CL2	C12	C11	117.2°	120.1°
C12	C7	C8	118.1°	119.8°
C7	C12	C11	121.0°	119.8°
C7	C8	C9	121.2°	119.8°
C7	C8	H1	119.4°	120.1°
C12	C11	C10	118.6°	120.1°
C12	C11	H3	120.7°	119.9°
C8	C9	C10	119.3°	120.2°
C9	C8	H1	119.4°	120.1°
C8	C9	H2	120.3°	119.9°
C11	C10	C9	121.7°	120.3°
C11	C10	CL1	119.2°	119.9°
C10	C11	H3	120.7°	119.9°
C9	C10	CL1	119.1°	119.9°
C10	C9	H2	120.4°	119.9°
H6	C2	H7	109.4°	109.5°
H8	C3	H9	109.5°	109.7°
H10	C5	H11	109.5°	110.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	N1	C2	178.1°	179.9°
O1	C1	N1	C13	174.7°	178.4°
O1	C1	C2	C3	164.6°	150.4°
O1	C1	N1	H4	5.3°	1.4°
O1	C1	C2	H6	74.6°	30.4°
O1	C1	C2	H7	43.9°	89.6°
C1	N1	C13	H4	180.0°	179.9°
C1	N1	C13	O3	180.0°	180.0°
C1	N1	C13	C4	1.9°	0.3°
N1	C1	C2	C3	17.3°	29.7°
N1	C1	C2	H6	103.4°	149.6°
N1	C1	C2	H7	138.0°	90.3°
N1	C13	O3	C4	178.1°	179.7°
C13	N1	C1	C2	3.4°	1.6°
N1	C13	C4	C3	26.7°	27.5°
N1	C13	C4	O2	145.9°	95.9°
N1	C13	C4	C5	100.2°	150.7°
O3	C13	C4	C3	155.2°	152.7°
O3	C13	C4	O2	36.0°	83.8°
O3	C13	C4	C5	77.9°	29.6°
O3	C13	N1	H4	0.0°	0.1°
C1	C2	C3	H6	120.8°	119.9°
C1	C2	C3	H7	120.8°	120.0°
C1	C2	C3	C4	42.8°	54.2°
C2	C1	N1	H4	176.6°	178.5°
C1	C2	H6	H7	117.8°	120.1°
C1	C2	C3	H8	163.5°	65.5°
C1	C2	C3	H9	78.0°	174.0°
C13	C4	C3	C2	46.3°	53.7°
C13	C4	C3	O2	122.5°	123.7°
C13	C4	C3	C5	124.0°	123.2°
C13	C4	O2	C5	117.7°	118.3°
C13	C4	O2	N2	103.4°	93.8°
C13	C4	C5	C6	103.2°	95.2°
C4	C13	N1	H4	178.1°	179.9°
C13	C4	C3	H8	167.0°	66.1°
C13	C4	C3	H9	74.4°	173.5°
C13	C4	C5	H10	15.4°	23.0°
C13	C4	C5	H11	138.2°	146.6°
C2	C3	C4	H8	120.7°	119.8°
C2	C3	C4	H9	120.7°	119.8°
C2	C3	C4	O2	168.8°	70.0°
C2	C3	C4	C5	77.7°	176.9°
C3	C2	H6	H7	117.7°	120.1°
C2	C3	H8	H9	117.8°	120.5°
C3	C4	O2	C5	120.9°	118.1°
C3	C4	O2	N2	135.2°	142.7°
C3	C4	C5	C6	132.2°	141.6°
C4	C3	C2	H6	78.0°	174.1°
C4	C3	C2	H7	163.5°	65.8°
C4	C3	H8	H9	117.8°	120.4°
C3	C4	C5	H10	109.2°	100.3°
C3	C4	C5	H11	13.5°	23.3°
C4	O2	N2	C6	5.1°	16.7°
O2	C4	C5	C6	16.5°	23.4°
O2	C4	C3	H8	70.5°	170.2°
O2	C4	C3	H9	48.1°	49.7°
O2	C4	C5	H10	135.2°	141.6°
O2	C4	C5	H11	102.1°	94.8°
C5	C4	O2	N2	14.2°	24.5°
C4	C5	C6	N2	15.5°	14.8°
C4	C5	C6	H10	118.6°	118.2°
C4	C5	C6	H11	118.6°	118.3°
C4	C5	C6	C7	167.2°	165.3°
C5	C4	C3	H8	43.0°	57.1°
C5	C4	C3	H9	161.6°	63.3°
C4	C5	H10	H11	123.9°	123.6°
O2	N2	C6	C5	7.1°	0.3°
O2	N2	C6	C7	175.5°	179.7°
N2	C6	C5	C7	177.4°	180.0°
N2	C6	C7	C12	0.1°	0.1°
N2	C6	C7	C8	178.6°	180.0°
N2	C6	C5	H10	134.1°	133.0°
N2	C6	C5	H11	103.1°	103.5°
C5	C6	C7	C12	177.1°	179.9°
C5	C6	C7	C8	1.4°	0.0°
C6	C5	H10	H11	124.0°	123.4°
C6	C7	C12	CL2	1.5°	0.4°
C6	C7	C12	C8	178.5°	179.9°
C6	C7	C12	C11	179.5°	180.0°
C6	C7	C8	C9	179.0°	180.0°
C6	C7	C8	H1	1.0°	0.1°
C7	C6	C5	H10	48.5°	47.0°
C7	C6	C5	H11	74.2°	76.5°
CL2	C12	C7	C11	179.0°	179.6°
CL2	C12	C7	C8	180.0°	179.7°
CL2	C12	C11	C10	179.9°	179.7°
CL2	C12	C11	H3	0.1°	0.3°
C12	C7	C8	C9	0.5°	0.1°
C7	C12	C11	C10	0.8°	0.1°
C12	C7	C8	H1	179.5°	180.0°
C7	C12	C11	H3	179.2°	180.0°
C8	C7	C12	C11	0.9°	0.1°
C7	C8	C9	H1	180.0°	179.9°
C7	C8	C9	C10	0.2°	0.1°
C7	C8	C9	H2	179.8°	180.0°
C12	C11	C10	H3	180.0°	179.9°
C12	C11	C10	C9	0.1°	0.1°
C12	C11	C10	CL1	179.9°	179.9°
C8	C9	C10	C11	0.4°	0.1°
C8	C9	C10	H2	180.0°	179.9°
C8	C9	C10	CL1	179.6°	179.9°
C11	C10	C9	CL1	179.9°	180.0°
C11	C10	C9	H2	179.6°	180.0°
C10	C9	C8	H1	179.8°	180.0°
C9	C10	C11	H3	179.9°	180.0°
CL1	C10	C9	H2	0.4°	0.0°
CL1	C10	C11	H3	0.1°	0.0°
H1	C8	C9	H2	0.2°	0.0°
H6	C2	C3	H8	42.7°	54.4°
H6	C2	C3	H9	161.3°	66.1°
H7	C2	C3	H8	75.8°	174.5°
H7	C2	C3	H9	42.8°	54.0°

Release date:	2024-04-10
Definition date:	2023-12-11
Last modified:	2024-04-05
Release status:	REL
Processing site:	PDBE
Derived from:	8RDQ