QSZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	S1	doub	1.42Å	1.47Å
C3	S1	sing	1.82Å	1.80Å
C3	C1	sing	1.54Å	1.51Å
S1	O1	doub	1.42Å	1.47Å
S1	C5	sing	1.77Å	1.79Å
C1	C2	sing	1.52Å	1.56Å
C5	C6	doub	1.39Å	1.41Å	Aromatic
C5	C4	sing	1.38Å	1.42Å	Aromatic
C6	C7	sing	1.38Å	1.39Å	Aromatic
C2	C4	sing	1.50Å	1.55Å
C2	C10	sing	1.53Å	1.54Å
C4	C9	doub	1.39Å	1.41Å	Aromatic
C10	C11	sing	1.53Å	1.51Å
C10	C12	sing	1.53Å	1.52Å
C7	F1	sing	1.35Å	1.35Å
C7	C8	doub	1.39Å	1.40Å	Aromatic
C11	C12	sing	1.53Å	1.50Å
C9	C8	sing	1.38Å	1.40Å	Aromatic
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C9	H8	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	S1	C3	107.0°	110.6°
O2	S1	O1	121.0°	121.2°
O2	S1	C5	107.3°	104.7°
S1	C3	C1	109.4°	106.9°
C3	S1	O1	110.8°	110.6°
C3	S1	C5	102.4°	103.6°
S1	C3	H3	109.5°	109.9°
S1	C3	H4	109.5°	109.9°
C3	C1	C2	116.1°	109.1°
C1	C3	H3	109.5°	110.0°
C1	C3	H4	109.5°	110.0°
C3	C1	H2	107.8°	109.5°
C3	C1	H1	107.8°	109.6°
O1	S1	C5	106.6°	104.2°
S1	C5	C6	116.9°	117.9°
S1	C5	C4	121.8°	121.9°
C1	C2	C4	118.0°	113.8°
C1	C2	C10	111.4°	108.6°
C1	C2	H5	104.4°	108.5°
C2	C1	H2	107.8°	109.4°
C2	C1	H1	107.8°	109.7°
C6	C5	C4	121.3°	120.3°
C5	C6	C7	120.1°	120.6°
C5	C6	H6	120.0°	119.7°
C5	C4	C2	123.1°	124.6°
C5	C4	C9	117.4°	118.9°
C6	C7	F1	120.4°	120.3°
C6	C7	C8	119.8°	119.3°
C7	C6	H6	119.9°	119.7°
C4	C2	C10	112.4°	108.6°
C2	C4	C9	119.4°	116.5°
C4	C2	H5	104.5°	108.6°
C2	C10	C11	119.5°	117.5°
C2	C10	C12	127.7°	117.5°
C2	C10	H9	112.9°	115.6°
C10	C2	H5	104.6°	108.6°
C4	C9	C8	121.5°	121.0°
C4	C9	H8	119.2°	119.5°
C11	C10	C12	59.5°	60.0°
C10	C11	C12	60.5°	60.0°
C10	C11	H10	119.9°	117.5°
C10	C11	H11	119.9°	117.5°
C11	C10	H9	113.3°	117.5°
C10	C12	C11	60.0°	60.0°
C10	C12	H13	120.0°	117.6°
C10	C12	H12	120.0°	117.5°
C12	C10	H9	113.2°	117.5°
F1	C7	C8	119.9°	120.4°
C7	C8	C9	119.9°	119.9°
C7	C8	H7	120.0°	120.0°
C12	C11	H10	119.9°	117.5°
C12	C11	H11	119.9°	117.5°
C11	C12	H13	120.0°	117.5°
C11	C12	H12	120.0°	117.5°
C8	C9	H8	119.2°	119.4°
C9	C8	H7	120.1°	120.1°
H10	C11	H11	109.5°	115.6°
H13	C12	H12	109.5°	115.5°
H3	C3	H4	109.5°	110.0°
H2	C1	H1	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	S1	C3	O1	133.9°	137.1°
O2	S1	C3	C5	112.7°	111.7°
O2	S1	C3	C1	167.0°	66.5°
O2	S1	O1	C5	122.8°	117.4°
O2	S1	C5	C6	41.7°	76.4°
O2	S1	C5	C4	139.0°	102.6°
O2	S1	C3	H3	73.0°	52.9°
O2	S1	C3	H4	47.0°	174.1°
S1	C3	C1	H3	120.0°	119.3°
S1	C3	C1	H4	120.0°	119.3°
C3	S1	O1	C5	110.7°	110.8°
S1	C3	C1	C2	60.5°	71.5°
C3	S1	C5	C6	154.2°	167.6°
C3	S1	C5	C4	26.5°	13.4°
S1	C3	H3	H4	120.1°	121.2°
S1	C3	C1	H2	60.4°	168.9°
S1	C3	C1	H1	178.5°	48.6°
C1	C3	S1	O1	59.1°	156.5°
C1	C3	S1	C5	54.3°	45.3°
C3	C1	C2	H2	121.0°	119.8°
C3	C1	C2	H1	120.9°	120.0°
C3	C1	C2	C4	31.7°	61.8°
C3	C1	C2	C10	100.5°	177.1°
C1	C3	H3	H4	120.0°	121.4°
C3	C1	C2	H5	147.1°	59.3°
C3	C1	H2	H1	117.0°	120.2°
O1	S1	C5	C6	89.3°	51.8°
O1	S1	C5	C4	90.0°	129.2°
O1	S1	C3	H3	60.8°	84.1°
O1	S1	C3	H4	179.1°	37.1°
S1	C5	C6	C4	179.3°	179.0°
S1	C5	C6	C7	179.3°	178.4°
S1	C5	C4	C2	0.3°	3.5°
S1	C5	C4	C9	179.2°	178.2°
S1	C5	C6	H6	0.7°	1.7°
C5	S1	C3	H3	174.2°	164.7°
C5	S1	C3	H4	65.7°	74.1°
C1	C2	C4	C5	1.3°	25.5°
C1	C2	C4	C10	131.8°	121.1°
C1	C2	C4	H5	115.3°	121.0°
C1	C2	C10	H5	112.2°	117.8°
C1	C2	C4	C9	179.2°	156.2°
C1	C2	C10	C11	66.3°	55.7°
C1	C2	C10	C12	138.9°	124.4°
C1	C2	C10	H9	70.9°	89.9°
C2	C1	C3	H3	179.5°	169.2°
C2	C1	C3	H4	59.5°	47.8°
C2	C1	H2	H1	117.0°	120.3°
C5	C6	C7	H6	180.0°	179.9°
C6	C5	C4	C2	179.6°	177.6°
C6	C5	C4	C9	0.1°	0.7°
C5	C6	C7	F1	179.8°	180.0°
C5	C6	C7	C8	0.4°	0.0°
C4	C5	C6	C7	0.0°	0.6°
C5	C4	C2	C9	179.5°	178.4°
C5	C4	C2	C10	133.0°	146.6°
C5	C4	C9	C8	0.5°	0.3°
C5	C4	C9	H8	179.5°	179.4°
C4	C5	C6	H6	180.0°	179.4°
C5	C4	C2	H5	114.1°	95.6°
C6	C7	F1	C8	179.8°	180.0°
C6	C7	C8	C9	0.8°	0.4°
C6	C7	C8	H7	179.2°	179.6°
C4	C2	C10	H5	112.8°	117.9°
C4	C2	C10	C11	158.7°	180.0°
C4	C2	C10	C12	86.1°	111.4°
C2	C4	C9	C8	179.9°	178.2°
C4	C2	C10	H9	64.1°	34.4°
C2	C4	C9	H8	0.1°	2.1°
C4	C2	C1	H2	89.3°	178.4°
C4	C2	C1	H1	152.6°	58.2°
C10	C2	C4	C9	47.4°	35.0°
C2	C10	C11	C12	118.9°	107.5°
C2	C10	C11	H9	137.0°	145.0°
C2	C10	C12	H9	150.2°	145.1°
C2	C10	C11	H10	9.3°	145.0°
C2	C10	C11	H11	131.5°	0.1°
C2	C10	C12	H13	145.0°	0.0°
C2	C10	C12	H12	4.0°	145.1°
C10	C2	C1	H2	138.5°	57.4°
C10	C2	C1	H1	20.4°	62.9°
C4	C9	C8	C7	0.9°	0.3°
C4	C9	C8	H8	180.0°	179.7°
C4	C9	C8	H7	179.1°	179.8°
C9	C4	C2	H5	65.4°	82.8°
C11	C10	C12	H9	104.3°	107.4°
C10	C11	C12	H10	109.6°	107.5°
C10	C11	C12	H11	109.6°	107.5°
C10	C11	H10	H11	144.5°	145.8°
C11	C10	C12	H13	109.5°	107.5°
C11	C10	C12	H12	109.5°	107.5°
C11	C10	C2	H5	45.9°	62.1°
C10	C12	H13	H12	144.7°	145.7°
C12	C10	C2	H5	26.7°	6.5°
F1	C7	C8	C9	179.4°	179.5°
F1	C7	C8	H7	0.6°	0.4°
F1	C7	C6	H6	0.2°	0.0°
C7	C8	C9	H7	180.0°	179.9°
C7	C8	C9	H8	179.1°	180.0°
C8	C7	C6	H6	179.6°	180.0°
C12	C11	H10	H11	144.4°	145.7°
C11	C12	H13	H12	144.8°	145.6°
H10	C11	C12	H13	140.9°	145.0°
H10	C11	C12	H12	0.2°	0.0°
H10	C11	C10	H9	146.3°	0.1°
H11	C11	C12	H13	0.1°	0.1°
H11	C11	C12	H12	140.9°	145.0°
H11	C11	C10	H9	5.4°	145.0°
H13	C12	C10	H9	5.2°	145.1°
H12	C12	C10	H9	146.2°	0.0°
H9	C10	C2	H5	176.9°	152.3°
H8	C9	C8	H7	0.9°	0.1°
H3	C3	C1	H2	59.6°	49.5°
H3	C3	C1	H1	58.5°	70.7°
H4	C3	C1	H2	179.6°	71.8°
H4	C3	C1	H1	61.5°	167.9°
H5	C2	C1	H2	26.1°	60.5°
H5	C2	C1	H1	92.0°	179.3°

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