WQT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.21Å	1.22Å
C2	C1	sing	1.51Å	1.51Å
C1	N1	sing	1.35Å	1.32Å
N1	C3	sing	1.48Å	1.47Å
N1	C5	sing	1.48Å	1.47Å
C3	C4	sing	1.53Å	1.54Å
C5	C4	sing	1.53Å	1.54Å
O3	S1	doub	1.42Å	1.43Å
C4	C6	sing	1.53Å	1.52Å
C4	O4	sing	1.43Å	1.42Å
C6	N2	sing	1.47Å	1.48Å
S1	N2	sing	1.66Å	1.63Å
S1	O2	doub	1.42Å	1.43Å
S1	C7	sing	1.76Å	1.78Å
N2	C13	sing	1.47Å	1.48Å
C12	C7	doub	1.38Å	1.38Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
O4	C14	sing	1.43Å	1.43Å
C7	C8	sing	1.38Å	1.38Å	Aromatic
C14	C13	sing	1.53Å	1.51Å
C11	C10	doub	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.39Å	Aromatic
C10	C9	sing	1.38Å	1.39Å	Aromatic
C10	I1	sing	2.10Å	2.12Å
C14	H1	sing	1.09Å	1.10Å
C14	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.09Å	1.10Å
C13	H12	sing	1.09Å	1.10Å
C3	H13	sing	1.09Å	1.10Å
C3	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.09Å	1.10Å
C2	H16	sing	1.09Å	1.10Å
C2	CL1	sing	1.80Å	1.77Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	121.2°	120.0°
O1	C1	N1	121.4°	120.0°
C2	C1	N1	117.4°	120.0°
C1	C2	H15	108.1°	109.5°
C1	C2	H16	108.2°	109.4°
C1	C2	CL1	114.7°	109.5°
C1	N1	C3	133.5°	134.4°
C1	N1	C5	132.6°	134.5°
C3	N1	C5	93.9°	91.1°
N1	C3	C4	86.6°	86.0°
N1	C3	H13	114.8°	113.8°
N1	C3	H14	114.9°	113.8°
N1	C5	C4	86.8°	86.0°
N1	C5	H3	114.8°	113.8°
N1	C5	H4	114.8°	113.9°
C3	C4	C5	88.6°	86.7°
C3	C4	C6	116.3°	113.6°
C3	C4	O4	113.1°	113.7°
C4	C3	H13	114.8°	113.8°
C4	C3	H14	114.8°	113.8°
C5	C4	C6	118.3°	113.6°
C5	C4	O4	111.9°	113.7°
C4	C5	H3	114.8°	113.8°
C4	C5	H4	114.8°	113.7°
O3	S1	N2	105.9°	106.4°
O3	S1	O2	120.3°	123.2°
O3	S1	C7	108.9°	106.4°
C6	C4	O4	107.8°	113.0°
C4	C6	N2	111.9°	108.1°
C4	C6	H5	108.9°	109.8°
C4	C6	H6	108.9°	109.8°
C4	O4	C14	111.2°	114.0°
C6	N2	S1	115.8°	121.0°
C6	N2	C13	110.7°	117.9°
N2	C6	H5	108.9°	109.7°
N2	C6	H6	108.9°	109.7°
N2	S1	O2	106.5°	106.4°
N2	S1	C7	104.0°	107.2°
S1	N2	C13	114.2°	121.1°
O2	S1	C7	110.1°	106.4°
S1	C7	C12	120.1°	120.0°
S1	C7	C8	120.0°	120.0°
N2	C13	C14	109.6°	108.7°
N2	C13	H11	109.4°	109.6°
N2	C13	H12	109.4°	109.7°
C7	C12	C11	120.4°	120.0°
C12	C7	C8	119.7°	120.0°
C7	C12	H10	119.8°	120.0°
C12	C11	C10	119.9°	120.0°
C12	C11	H7	120.1°	120.0°
C11	C12	H10	119.8°	120.0°
O4	C14	C13	111.6°	109.3°
O4	C14	H1	108.9°	109.5°
O4	C14	H2	109.0°	109.5°
C7	C8	C9	120.2°	120.0°
C7	C8	H8	119.9°	120.0°
C13	C14	H1	108.9°	109.5°
C13	C14	H2	108.9°	109.5°
C14	C13	H11	109.4°	109.6°
C14	C13	H12	109.4°	109.7°
C11	C10	C9	119.5°	119.9°
C11	C10	I1	120.3°	120.0°
C10	C11	H7	120.1°	120.0°
C8	C9	C10	120.3°	120.0°
C9	C8	H8	119.9°	120.0°
C8	C9	H9	119.8°	120.0°
C9	C10	I1	120.2°	120.0°
C10	C9	H9	119.9°	120.0°
H1	C14	H2	109.5°	109.6°
H3	C5	H4	109.5°	113.0°
H5	C6	H6	109.5°	109.8°
H11	C13	H12	109.4°	109.6°
H13	C3	H14	109.4°	113.0°
H15	C2	H16	109.5°	109.5°
H15	C2	CL1	108.1°	109.5°
H16	C2	CL1	108.2°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	N1	179.7°	180.0°
O1	C1	N1	C3	6.2°	0.0°
O1	C1	N1	C5	174.9°	179.9°
O1	C1	C2	H15	126.0°	120.0°
O1	C1	C2	H16	7.5°	120.0°
O1	C1	C2	CL1	113.3°	0.0°
C2	C1	N1	C3	174.2°	180.0°
C2	C1	N1	C5	4.7°	0.0°
C1	C2	H15	H16	117.6°	119.9°
C1	C2	H15	CL1	124.7°	120.0°
C1	C2	H16	CL1	124.7°	120.0°
C1	N1	C3	C5	179.2°	180.0°
C1	N1	C3	C4	165.2°	155.7°
C1	N1	C5	C4	165.2°	155.7°
C1	N1	C5	H3	49.3°	41.4°
C1	N1	C5	H4	78.8°	90.0°
C1	N1	C3	H13	78.9°	90.0°
C1	N1	C3	H14	49.3°	41.4°
N1	C1	C2	H15	53.6°	59.9°
N1	C1	C2	H16	172.1°	60.0°
N1	C1	C2	CL1	67.1°	180.0°
N1	C3	C4	H13	115.9°	114.2°
N1	C3	C4	H14	115.9°	114.3°
C3	N1	C5	C4	15.5°	24.3°
N1	C3	C4	C6	106.3°	137.7°
N1	C3	C4	O4	128.1°	91.2°
C3	N1	C5	H3	131.5°	138.6°
C3	N1	C5	H4	100.4°	90.0°
N1	C3	H13	H14	130.9°	131.8°
N1	C5	C4	H3	115.9°	114.3°
N1	C5	C4	H4	115.9°	114.4°
N1	C5	C4	C6	104.5°	137.7°
N1	C5	C4	O4	129.2°	91.2°
N1	C5	H3	H4	130.8°	131.9°
C5	N1	C3	H13	100.3°	90.0°
C5	N1	C3	H14	131.5°	138.6°
C3	C4	C5	C6	119.4°	114.4°
C3	C4	C5	O4	114.4°	114.6°
C3	C4	C6	O4	128.2°	131.5°
C3	C4	C6	N2	69.8°	179.9°
C3	C4	O4	C14	68.4°	170.5°
C3	C4	C5	H3	130.8°	137.6°
C3	C4	C5	H4	101.0°	91.1°
C3	C4	C6	H5	50.6°	60.2°
C3	C4	C6	H6	169.8°	60.5°
C4	C3	H13	H14	130.9°	131.8°
C5	C4	C6	O4	128.2°	131.5°
C5	C4	C6	N2	173.4°	83.1°
C5	C4	O4	C14	166.6°	73.3°
C4	C5	H3	H4	130.8°	131.7°
C5	C4	C6	H5	53.0°	157.3°
C5	C4	C6	H6	66.2°	36.5°
C5	C4	C3	H13	101.1°	90.9°
C5	C4	C3	H14	130.7°	137.6°
O3	S1	N2	C6	53.5°	156.5°
O3	S1	N2	O2	129.1°	132.9°
O3	S1	N2	C7	114.7°	113.5°
O3	S1	O2	C7	127.7°	122.9°
O3	S1	N2	C13	176.1°	23.5°
O3	S1	C7	C12	20.8°	156.7°
O3	S1	C7	C8	164.2°	23.5°
C4	C6	N2	H5	120.4°	119.7°
C4	C6	N2	H6	120.4°	119.7°
C4	C6	N2	S1	173.4°	131.6°
C4	C6	N2	C13	54.5°	48.4°
C6	C4	O4	C14	61.6°	58.1°
C6	C4	C5	H3	11.4°	108.0°
C6	C4	C5	H4	139.6°	23.3°
C4	C6	H5	H6	118.9°	120.7°
C6	C4	C3	H13	137.8°	23.4°
C6	C4	C3	H14	9.6°	108.0°
O4	C4	C6	N2	58.4°	48.4°
C4	O4	C14	C13	62.1°	59.9°
C4	O4	C14	H1	177.5°	179.9°
C4	O4	C14	H2	58.2°	60.0°
O4	C4	C5	H3	114.9°	23.1°
O4	C4	C5	H4	13.3°	154.4°
O4	C4	C6	H5	178.8°	71.3°
O4	C4	C6	H6	62.0°	168.0°
O4	C4	C3	H13	12.2°	154.5°
O4	C4	C3	H14	116.0°	23.1°
C6	N2	S1	C13	130.4°	180.0°
C6	N2	S1	O2	177.4°	23.6°
C6	N2	S1	C7	61.2°	90.0°
C6	N2	C13	C14	51.7°	52.2°
N2	C6	H5	H6	118.9°	120.6°
C6	N2	C13	H11	171.7°	172.0°
C6	N2	C13	H12	68.4°	67.7°
N2	S1	O2	C7	112.1°	114.1°
N2	S1	C7	C12	91.7°	89.8°
N2	S1	C7	C8	83.3°	90.0°
S1	N2	C13	C14	175.5°	127.8°
S1	N2	C6	H5	53.0°	108.7°
S1	N2	C6	H6	66.2°	12.0°
S1	N2	C13	H11	55.4°	8.0°
S1	N2	C13	H12	64.5°	112.3°
O2	S1	N2	C13	47.0°	156.5°
O2	S1	C7	C12	154.6°	23.8°
O2	S1	C7	C8	30.4°	156.4°
C7	S1	N2	C13	69.2°	90.0°
S1	C7	C12	C8	175.0°	179.7°
S1	C7	C12	C11	176.8°	179.7°
S1	C7	C8	C9	176.4°	180.0°
S1	C7	C8	H8	3.6°	0.2°
S1	C7	C12	H10	3.2°	0.2°
N2	C13	C14	O4	55.5°	54.2°
N2	C13	C14	H11	120.0°	119.7°
N2	C13	C14	H12	120.0°	119.9°
N2	C13	C14	H1	175.8°	174.1°
N2	C13	C14	H2	64.8°	65.8°
C13	N2	C6	H5	174.9°	71.3°
C13	N2	C6	H6	65.8°	168.0°
N2	C13	H11	H12	119.9°	120.4°
C7	C12	C11	H10	180.0°	180.0°
C7	C12	C11	C10	0.8°	0.0°
C12	C7	C8	C9	1.4°	0.2°
C7	C12	C11	H7	179.2°	179.7°
C12	C7	C8	H8	178.6°	180.0°
C11	C12	C7	C8	1.7°	0.0°
C12	C11	C10	H7	180.0°	179.8°
C12	C11	C10	C9	0.5°	0.2°
C12	C11	C10	I1	179.3°	179.7°
O4	C14	C13	H1	120.3°	119.9°
O4	C14	C13	H2	120.3°	120.0°
O4	C14	H1	H2	119.0°	120.1°
O4	C14	C13	H11	175.6°	173.9°
O4	C14	C13	H12	64.5°	65.8°
C7	C8	C9	H8	180.0°	179.8°
C7	C8	C9	C10	0.1°	0.5°
C7	C8	C9	H9	179.9°	180.0°
C8	C7	C12	H10	178.3°	180.0°
C13	C14	H1	H2	119.0°	120.1°
C14	C13	H11	H12	119.9°	120.4°
C11	C10	C9	C8	0.8°	0.5°
C11	C10	C9	I1	178.9°	180.0°
C11	C10	C9	H9	179.2°	180.0°
C10	C11	C12	H10	179.2°	180.0°
C8	C9	C10	H9	180.0°	179.5°
C8	C9	C10	I1	179.7°	179.5°
C9	C10	C11	H7	179.5°	180.0°
C10	C9	C8	H8	179.9°	179.7°
I1	C10	C11	H7	0.6°	0.0°
I1	C10	C9	H9	0.3°	0.0°
H1	C14	C13	H11	64.1°	66.2°
H1	C14	C13	H12	55.8°	54.2°
H2	C14	C13	H11	55.3°	53.9°
H2	C14	C13	H12	175.2°	174.3°
H7	C11	C12	H10	0.8°	0.2°
H8	C8	C9	H9	0.1°	0.2°
H15	C2	H16	CL1	117.6°	120.0°

Release date:	2025-03-19
Definition date:	2023-10-10
Last modified:	2025-03-14
Release status:	REL
Processing site:	PDBE
Derived from:	8QSD