QSW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	S1	doub	1.42Å	1.46Å
C3	S1	sing	1.82Å	1.81Å
C3	C1	sing	1.54Å	1.51Å
S1	O1	doub	1.42Å	1.48Å
S1	C5	sing	1.77Å	1.79Å
C1	C2	sing	1.52Å	1.56Å
C5	C6	doub	1.39Å	1.40Å	Aromatic
C5	C4	sing	1.38Å	1.41Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C2	C4	sing	1.50Å	1.55Å
C2	C10	sing	1.53Å	1.51Å
C4	C9	doub	1.39Å	1.40Å	Aromatic
C7	F1	sing	1.35Å	1.34Å
C7	C8	doub	1.38Å	1.41Å	Aromatic
C10	C12	sing	1.53Å	1.52Å
C10	C11	sing	1.53Å	1.51Å
C12	C11	sing	1.53Å	1.50Å
C9	C8	sing	1.38Å	1.40Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C6	H12	sing	1.08Å	1.08Å
C2	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	S1	C3	106.4°	110.7°
O2	S1	O1	118.1°	121.1°
O2	S1	C5	107.8°	104.4°
S1	C3	C1	109.7°	107.1°
C3	S1	O1	111.1°	110.6°
C3	S1	C5	106.6°	103.7°
S1	C3	H3	109.4°	109.9°
S1	C3	H4	109.4°	109.9°
C3	C1	C2	115.3°	109.1°
C3	C1	H1	108.0°	109.5°
C3	C1	H2	108.0°	109.6°
C1	C3	H3	109.4°	109.9°
C1	C3	H4	109.4°	110.0°
O1	S1	C5	106.1°	104.5°
S1	C5	C6	115.4°	117.9°
S1	C5	C4	123.6°	121.9°
C1	C2	C4	112.1°	113.8°
C1	C2	C10	115.9°	108.6°
C2	C1	H1	108.0°	109.6°
C2	C1	H2	108.0°	109.5°
C1	C2	H13	104.2°	108.7°
C6	C5	C4	121.0°	120.3°
C5	C6	C7	120.1°	120.6°
C5	C6	H12	120.0°	119.7°
C5	C4	C2	122.1°	124.6°
C5	C4	C9	117.8°	118.9°
C6	C7	F1	119.6°	120.3°
C6	C7	C8	120.2°	119.3°
C7	C6	H12	119.9°	119.7°
C4	C2	C10	114.1°	108.6°
C2	C4	C9	120.1°	116.5°
C4	C2	H13	104.3°	108.6°
C2	C10	C12	125.1°	117.5°
C2	C10	C11	119.4°	117.5°
C2	C10	H7	114.1°	115.6°
C10	C2	H13	104.7°	108.4°
C4	C9	C8	121.5°	120.9°
C4	C9	H6	119.2°	119.5°
F1	C7	C8	120.2°	120.3°
C7	C8	C9	119.4°	119.9°
C7	C8	H5	120.3°	120.1°
C12	C10	C11	59.4°	60.0°
C10	C12	C11	60.1°	60.0°
C12	C10	H7	113.9°	117.5°
C10	C12	H10	120.0°	117.5°
C10	C12	H11	120.0°	117.5°
C10	C11	C12	60.5°	60.0°
C11	C10	H7	114.0°	117.5°
C10	C11	H8	119.9°	117.5°
C10	C11	H9	119.9°	117.5°
C12	C11	H8	119.9°	117.5°
C12	C11	H9	119.9°	117.5°
C11	C12	H10	120.0°	117.5°
C11	C12	H11	120.0°	117.5°
C9	C8	H5	120.3°	120.0°
C8	C9	H6	119.3°	119.5°
H1	C1	H2	109.5°	109.5°
H3	C3	H4	109.5°	110.0°
H8	C11	H9	109.5°	115.6°
H10	C12	H11	109.5°	115.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	S1	C3	O1	129.9°	137.0°
O2	S1	C3	C5	114.9°	111.4°
O2	S1	C3	C1	145.7°	156.3°
O2	S1	O1	C5	121.1°	117.1°
O2	S1	C5	C6	64.7°	51.8°
O2	S1	C5	C4	116.3°	128.9°
O2	S1	C3	H3	94.2°	37.0°
O2	S1	C3	H4	25.7°	84.2°
S1	C3	C1	H3	120.1°	119.4°
S1	C3	C1	H4	120.0°	119.4°
C3	S1	O1	C5	115.5°	111.0°
S1	C3	C1	C2	62.4°	71.3°
C3	S1	C5	C6	178.6°	167.8°
C3	S1	C5	C4	2.3°	13.0°
S1	C3	C1	H1	58.4°	48.7°
S1	C3	C1	H2	176.7°	168.8°
S1	C3	H3	H4	119.9°	121.2°
C1	C3	S1	O1	84.4°	66.6°
C1	C3	S1	C5	30.8°	44.9°
C3	C1	C2	H1	120.9°	119.9°
C3	C1	C2	H2	120.8°	119.9°
C3	C1	C2	C4	61.5°	61.8°
C3	C1	C2	C10	165.0°	177.1°
C3	C1	H1	H2	117.3°	120.2°
C1	C3	H3	H4	119.9°	121.2°
C3	C1	C2	H13	50.6°	59.3°
O1	S1	C5	C6	62.9°	76.3°
O1	S1	C5	C4	116.2°	103.0°
O1	S1	C3	H3	35.6°	174.0°
O1	S1	C3	H4	155.5°	52.8°
S1	C5	C6	C4	179.1°	179.2°
S1	C5	C6	C7	178.8°	178.4°
S1	C5	C4	C2	0.7°	3.2°
S1	C5	C4	C9	178.6°	177.9°
C5	S1	C3	H3	150.8°	74.5°
C5	S1	C3	H4	89.3°	164.3°
S1	C5	C6	H12	1.2°	1.6°
C1	C2	C4	C5	26.9°	25.5°
C1	C2	C4	C10	134.3°	121.1°
C1	C2	C4	H13	112.1°	121.2°
C1	C2	C10	H13	114.1°	117.9°
C1	C2	C4	C9	152.4°	155.6°
C1	C2	C10	C12	78.0°	60.0°
C1	C2	C10	C11	149.5°	128.6°
C2	C1	H1	H2	117.3°	120.2°
C2	C1	C3	H3	177.5°	48.1°
C2	C1	C3	H4	57.6°	169.3°
C1	C2	C10	H7	70.8°	85.6°
C5	C6	C7	H12	180.0°	180.0°
C6	C5	C4	C2	179.7°	177.6°
C6	C5	C4	C9	0.4°	1.3°
C5	C6	C7	F1	179.8°	180.0°
C5	C6	C7	C8	0.5°	0.0°
C4	C5	C6	C7	0.2°	0.8°
C5	C4	C2	C9	179.3°	178.9°
C5	C4	C2	C10	161.2°	146.6°
C5	C4	C9	C8	0.9°	0.9°
C5	C4	C9	H6	179.1°	179.1°
C4	C5	C6	H12	179.8°	179.1°
C5	C4	C2	H13	85.2°	95.7°
C6	C7	F1	C8	179.7°	180.0°
C6	C7	C8	C9	0.9°	0.5°
C6	C7	C8	H5	179.1°	179.5°
C4	C2	C10	H13	113.4°	117.8°
C4	C2	C10	C12	149.4°	175.7°
C4	C2	C10	C11	78.0°	107.1°
C2	C4	C9	C8	179.8°	178.1°
C4	C2	C1	H1	59.3°	58.1°
C4	C2	C1	H2	177.6°	178.3°
C2	C4	C9	H6	0.2°	2.0°
C4	C2	C10	H7	61.8°	38.6°
C10	C2	C4	C9	18.1°	34.5°
C2	C10	C12	C11	106.4°	107.5°
C2	C10	C12	H7	148.8°	145.0°
C2	C10	C11	H7	139.8°	145.1°
C10	C2	C1	H1	74.1°	63.0°
C10	C2	C1	H2	44.2°	57.2°
C2	C10	C11	H8	6.1°	0.1°
C2	C10	C11	H9	134.7°	145.0°
C2	C10	C12	H10	144.1°	145.0°
C2	C10	C12	H11	3.1°	0.0°
C4	C9	C8	C7	1.2°	0.0°
C4	C9	C8	H6	180.0°	179.9°
C4	C9	C8	H5	178.9°	179.9°
C9	C4	C2	H13	95.5°	83.2°
F1	C7	C8	C9	179.4°	179.5°
F1	C7	C8	H5	0.6°	0.5°
F1	C7	C6	H12	0.2°	0.0°
C7	C8	C9	H5	180.0°	180.0°
C7	C8	C9	H6	178.9°	179.9°
C8	C7	C6	H12	179.5°	180.0°
C12	C10	C11	H7	104.6°	107.5°
C10	C12	C11	H10	109.5°	107.5°
C10	C12	C11	H11	109.5°	107.5°
C12	C10	C11	H8	109.6°	107.5°
C12	C10	C11	H9	109.6°	107.5°
C10	C12	H10	H11	144.7°	145.7°
C12	C10	C2	H13	36.1°	57.9°
C10	C11	H8	H9	144.5°	145.6°
C11	C10	C2	H13	35.4°	10.7°
C12	C11	H8	H9	144.5°	145.8°
C11	C12	H10	H11	144.7°	145.7°
H1	C1	C3	H3	61.6°	168.0°
H1	C1	C3	H4	178.5°	70.7°
H1	C1	C2	H13	171.5°	179.2°
H2	C1	C3	H3	56.7°	71.8°
H2	C1	C3	H4	63.2°	49.4°
H2	C1	C2	H13	70.2°	60.6°
H5	C8	C9	H6	1.1°	0.0°
H7	C10	C11	H8	145.8°	145.0°
H7	C10	C11	H9	5.0°	0.0°
H7	C10	C12	H10	4.7°	0.0°
H7	C10	C12	H11	145.7°	145.0°
H7	C10	C2	H13	175.1°	156.5°
H8	C11	C12	H10	140.9°	145.1°
H8	C11	C12	H11	0.1°	0.1°
H9	C11	C12	H10	0.1°	0.0°
H9	C11	C12	H11	140.9°	145.1°

Release date:	2021-08-11
Definition date:	2020-08-03
Last modified:	2021-08-06
Release status:	REL
Processing site:	PDBE
Derived from:	6ZYU