Q0S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	S02	sing	1.81Å	1.77Å
O05	S02	doub	1.42Å	1.42Å
O04	S02	doub	1.42Å	1.42Å
S02	C04	sing	1.76Å	1.80Å
C04	C03	doub	1.38Å	1.39Å	Aromatic
C04	C05	sing	1.38Å	1.39Å	Aromatic
C03	C02	sing	1.38Å	1.40Å	Aromatic
C05	C06	doub	1.39Å	1.39Å	Aromatic
F01	S03	sing	1.61Å	1.72Å
F05	S03	sing	1.61Å	1.72Å
C02	S03	sing	1.81Å	1.84Å
C02	C01	doub	1.38Å	1.40Å	Aromatic
C06	C01	sing	1.39Å	1.39Å	Aromatic
C06	N01	sing	1.40Å	1.39Å
S03	F04	sing	1.61Å	1.71Å
S03	F02	sing	1.61Å	1.72Å
S03	F03	sing	1.61Å	1.72Å
C12	C07	doub	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.39Å	1.40Å	Aromatic
C07	C08	sing	1.38Å	1.39Å	Aromatic
O03	C11	sing	1.36Å	1.38Å
C11	C10	doub	1.39Å	1.39Å	Aromatic
N01	S01	sing	1.66Å	1.66Å
C08	BR1	sing	1.89Å	1.89Å
C08	C09	doub	1.38Å	1.39Å	Aromatic
C10	C09	sing	1.38Å	1.39Å	Aromatic
C10	S01	sing	1.76Å	1.79Å
S01	O02	doub	1.42Å	1.42Å
S01	O01	doub	1.42Å	1.42Å
C13	H1	sing	1.09Å	1.10Å
C13	H2	sing	1.09Å	1.10Å
C13	H3	sing	1.09Å	1.10Å
C01	H4	sing	1.08Å	1.08Å
C03	H5	sing	1.08Å	1.08Å
C05	H6	sing	1.08Å	1.08Å
C07	H7	sing	1.08Å	1.08Å
C09	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
N01	H10	sing	0.97Å	1.00Å
O03	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	S02	O05	108.8°	110.5°
C13	S02	O04	108.4°	110.6°
C13	S02	C04	102.8°	104.5°
S02	C13	H1	109.5°	109.5°
S02	C13	H2	109.5°	109.5°
S02	C13	H3	109.4°	109.5°
O05	S02	O04	118.1°	121.0°
O05	S02	C04	109.0°	104.3°
O04	S02	C04	108.7°	104.3°
S02	C04	C03	119.0°	119.9°
S02	C04	C05	121.3°	120.0°
C03	C04	C05	119.7°	120.1°
C04	C03	C02	120.8°	120.1°
C04	C03	H5	119.6°	119.9°
C04	C05	C06	120.1°	120.0°
C04	C05	H6	120.0°	120.0°
C03	C02	S03	119.5°	120.0°
C03	C02	C01	119.4°	120.1°
C02	C03	H5	119.6°	119.9°
C05	C06	C01	120.3°	119.8°
C05	C06	N01	117.7°	120.1°
C06	C05	H6	120.0°	120.0°
F01	S03	F05	89.5°	90.0°
F01	S03	C02	91.1°	90.0°
F01	S03	F04	90.0°	90.0°
F01	S03	F02	89.0°	90.0°
F01	S03	F03	178.8°	180.0°
F05	S03	C02	90.0°	90.0°
F05	S03	F04	89.7°	90.0°
F05	S03	F02	178.4°	180.0°
F05	S03	F03	89.6°	90.0°
S03	C02	C01	121.2°	119.9°
C02	S03	F04	178.9°	180.0°
C02	S03	F02	90.1°	90.0°
C02	S03	F03	89.8°	90.0°
C02	C01	C06	119.8°	119.9°
C02	C01	H4	120.1°	120.1°
C01	C06	N01	122.0°	120.1°
C06	C01	H4	120.1°	120.0°
C06	N01	S01	120.5°	120.0°
C06	N01	H10	106.6°	120.0°
F04	S03	F02	90.2°	90.0°
F04	S03	F03	89.2°	90.0°
F02	S03	F03	91.9°	90.0°
C07	C12	C11	119.6°	119.9°
C12	C07	C08	119.7°	120.1°
C12	C07	H7	120.1°	120.0°
C07	C12	H9	120.2°	120.1°
C12	C11	O03	120.0°	120.0°
C12	C11	C10	120.8°	120.0°
C11	C12	H9	120.2°	120.0°
C07	C08	BR1	121.2°	120.0°
C07	C08	C09	120.4°	120.0°
C08	C07	H7	120.2°	119.9°
O03	C11	C10	119.2°	120.0°
C11	O03	H11	109.5°	114.0°
C11	C10	C09	119.2°	120.0°
C11	C10	S01	120.2°	120.1°
N01	S01	C10	106.3°	107.2°
N01	S01	O02	109.7°	106.4°
N01	S01	O01	106.5°	106.5°
S01	N01	H10	106.6°	120.0°
BR1	C08	C09	118.4°	120.0°
C08	C09	C10	120.4°	120.0°
C08	C09	H8	119.8°	119.9°
C09	C10	S01	120.6°	120.0°
C10	C09	H8	119.8°	120.0°
C10	S01	O02	109.2°	106.3°
C10	S01	O01	107.9°	106.4°
O02	S01	O01	116.7°	123.1°
H1	C13	H2	109.5°	109.5°
H1	C13	H3	109.5°	109.5°
H2	C13	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	S02	O05	O04	124.0°	131.5°
C13	S02	O05	C04	111.4°	111.7°
C13	S02	O04	C04	111.0°	111.8°
C13	S02	C04	C03	67.4°	90.0°
C13	S02	C04	C05	112.5°	90.0°
S02	C13	H1	H2	120.0°	120.0°
S02	C13	H1	H3	120.0°	120.0°
S02	C13	H2	H3	119.9°	120.0°
O05	S02	O04	C04	124.8°	116.7°
O05	S02	C04	C03	47.9°	153.9°
O05	S02	C04	C05	132.2°	26.1°
O05	S02	C13	H1	180.0°	171.7°
O05	S02	C13	H2	60.0°	51.6°
O05	S02	C13	H3	60.0°	68.4°
O04	S02	C04	C03	177.9°	26.1°
O04	S02	C04	C05	2.3°	153.9°
O04	S02	C13	H1	50.4°	51.6°
O04	S02	C13	H2	69.7°	171.6°
O04	S02	C13	H3	170.4°	68.3°
S02	C04	C03	C05	179.8°	180.0°
S02	C04	C03	C02	179.9°	179.9°
S02	C04	C05	C06	179.8°	179.8°
C04	S02	C13	H1	64.5°	60.1°
C04	S02	C13	H2	175.4°	60.0°
C04	S02	C13	H3	55.5°	180.0°
S02	C04	C03	H5	0.1°	0.0°
S02	C04	C05	H6	0.1°	0.0°
C04	C03	C02	H5	180.0°	179.9°
C03	C04	C05	C06	0.3°	0.2°
C04	C03	C02	S03	179.8°	180.0°
C04	C03	C02	C01	0.1°	0.1°
C03	C04	C05	H6	179.7°	180.0°
C05	C04	C03	C02	0.0°	0.1°
C04	C05	C06	H6	180.0°	179.8°
C04	C05	C06	C01	0.7°	0.5°
C04	C05	C06	N01	179.3°	180.0°
C05	C04	C03	H5	180.0°	180.0°
C03	C02	S03	F01	25.1°	135.0°
C03	C02	S03	F05	64.3°	45.0°
C03	C02	S03	C01	179.6°	180.0°
C03	C02	C01	C06	0.5°	0.2°
C03	C02	S03	F04	139.3°	56.3°
C03	C02	S03	F02	114.1°	135.0°
C03	C02	S03	F03	154.0°	45.0°
C03	C02	C01	H4	179.5°	180.0°
C05	C06	C01	C02	0.8°	0.5°
C05	C06	C01	N01	178.5°	179.5°
C05	C06	N01	S01	116.2°	46.2°
C05	C06	C01	H4	179.2°	179.8°
C05	C06	N01	H10	5.4°	133.7°
F01	S03	F05	C02	91.1°	90.0°
F01	S03	F05	F04	90.0°	90.0°
F01	S03	F05	F02	2.8°	142.3°
F01	S03	F05	F03	179.2°	180.0°
F01	S03	C02	F04	164.5°	168.7°
F01	S03	C02	F02	89.0°	90.0°
F01	S03	C02	F03	179.1°	180.0°
F01	S03	C02	C01	155.2°	45.0°
F01	S03	F04	F02	89.0°	90.0°
F01	S03	F04	F03	179.1°	180.0°
F01	S03	F02	F03	179.2°	180.0°
F05	S03	C02	F04	75.0°	101.2°
F05	S03	C02	F02	178.4°	180.0°
F05	S03	C02	F03	89.6°	90.0°
F05	S03	C02	C01	115.3°	135.0°
F05	S03	F04	F02	178.4°	180.0°
F05	S03	F04	F03	89.6°	90.0°
F05	S03	F02	F03	176.4°	37.7°
S03	C02	C01	C06	179.8°	179.8°
C02	S03	F04	F02	106.6°	78.7°
C02	S03	F04	F03	14.6°	11.3°
C02	S03	F02	F03	89.8°	90.0°
S03	C02	C01	H4	0.2°	0.0°
S03	C02	C03	H5	0.2°	0.0°
C02	C01	C06	H4	180.0°	179.7°
C02	C01	C06	N01	179.3°	180.0°
C01	C02	S03	F04	40.3°	123.7°
C01	C02	S03	F02	66.3°	45.0°
C01	C02	S03	F03	25.7°	135.0°
C01	C02	C03	H5	179.9°	180.0°
C01	C06	N01	S01	65.3°	134.3°
C01	C06	C05	H6	179.3°	179.7°
C01	C06	N01	H10	173.1°	45.8°
C06	N01	S01	H10	121.5°	179.9°
C06	N01	S01	C10	74.6°	61.4°
C06	N01	S01	O02	43.4°	174.9°
C06	N01	S01	O01	170.5°	52.2°
N01	C06	C01	H4	0.7°	0.2°
N01	C06	C05	H6	0.8°	0.2°
F04	S03	F02	F03	89.2°	90.0°
C07	C12	C11	H9	180.0°	179.7°
C12	C07	C08	H7	180.0°	179.4°
C07	C12	C11	O03	180.0°	180.0°
C07	C12	C11	C10	0.0°	0.1°
C12	C07	C08	BR1	179.9°	179.5°
C12	C07	C08	C09	0.3°	0.5°
C11	C12	C07	C08	0.3°	0.3°
C12	C11	O03	C10	180.0°	179.9°
C12	C11	C10	C09	0.3°	0.1°
C12	C11	C10	S01	179.9°	179.7°
C11	C12	C07	H7	179.7°	179.7°
C12	C11	O03	H11	157.6°	85.0°
C07	C08	BR1	C09	179.8°	179.9°
C07	C08	C09	C10	0.1°	0.6°
C07	C08	C09	H8	179.9°	179.5°
C08	C07	C12	H9	179.8°	180.0°
O03	C11	C10	C09	179.8°	180.0°
O03	C11	C10	S01	0.1°	0.3°
O03	C11	C12	H9	0.0°	0.2°
C11	C10	S01	N01	56.5°	64.0°
C11	C10	C09	C08	0.2°	0.3°
C11	C10	C09	S01	179.7°	179.6°
C11	C10	S01	O02	174.8°	49.6°
C11	C10	S01	O01	57.4°	177.6°
C11	C10	C09	H8	179.8°	179.8°
C10	C11	C12	H9	180.0°	179.8°
C10	C11	O03	H11	22.5°	94.9°
N01	S01	C10	C09	123.8°	115.7°
N01	S01	C10	O02	118.3°	113.5°
N01	S01	C10	O01	113.9°	113.6°
N01	S01	O02	O01	121.2°	123.0°
BR1	C08	C09	C10	179.9°	179.5°
BR1	C08	C07	H7	0.1°	0.1°
BR1	C08	C09	H8	0.1°	0.4°
C08	C09	C10	H8	180.0°	179.9°
C08	C09	C10	S01	179.9°	180.0°
C09	C08	C07	H7	179.7°	180.0°
C09	C10	S01	O02	5.5°	130.8°
C09	C10	S01	O01	122.3°	2.1°
C10	S01	O02	O01	122.7°	122.9°
S01	C10	C09	H8	0.1°	0.1°
C10	S01	N01	H10	46.9°	118.7°
O02	S01	N01	H10	164.9°	5.2°
O01	S01	N01	H10	67.9°	127.7°
H1	C13	H2	H3	120.0°	120.0°
H7	C07	C12	H9	0.2°	0.5°

Release date:	2019-12-04
Definition date:	2019-09-03
Last modified:	2019-11-29
Release status:	REL
Processing site:	RCSB
Derived from:	6U5M