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Summary Geometry Related PDB entries

QB0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O06	S05	doub	1.42Å	1.46Å
C11	C12	doub	1.38Å	1.38Å	Aromatic
C11	C10	sing	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.38Å	Aromatic
C10	C09	doub	1.38Å	1.38Å	Aromatic
C13	C08	doub	1.38Å	1.38Å	Aromatic
C09	C08	sing	1.38Å	1.39Å	Aromatic
C08	S05	sing	1.76Å	1.82Å
N04	S05	sing	1.66Å	1.71Å
N04	C02	sing	1.35Å	1.45Å
S05	O07	doub	1.42Å	1.47Å
S01	C02	doub	1.71Å	1.82Å
C02	S03	sing	1.76Å	1.60Å
C10	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C09	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.08Å	1.08Å
N04	H6	sing	0.97Å	1.00Å
S03	H7	sing	1.41Å	1.30Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O06	S05	C08	111.2°	106.4°
O06	S05	N04	111.4°	106.4°
O06	S05	O07	101.2°	123.2°
C12	C11	C10	120.2°	120.0°
C11	C12	C13	119.9°	120.0°
C12	C11	H4	119.9°	120.0°
C11	C12	H5	120.1°	120.0°
C11	C10	C09	119.9°	120.0°
C11	C10	H1	120.0°	120.1°
C10	C11	H4	119.9°	120.0°
C12	C13	C08	119.9°	120.0°
C12	C13	H2	120.0°	120.0°
C13	C12	H5	120.1°	120.0°
C10	C09	C08	119.9°	120.0°
C09	C10	H1	120.0°	119.9°
C10	C09	H3	120.1°	120.0°
C13	C08	C09	120.2°	120.0°
C13	C08	S05	119.9°	120.0°
C08	C13	H2	120.1°	120.0°
C09	C08	S05	119.9°	120.0°
C08	C09	H3	120.0°	120.0°
C08	S05	N04	109.9°	107.2°
C08	S05	O07	111.3°	106.4°
S05	N04	C02	120.2°	120.0°
N04	S05	O07	111.6°	106.4°
S05	N04	H6	119.9°	120.0°
N04	C02	S01	120.1°	120.0°
N04	C02	S03	119.9°	120.0°
C02	N04	H6	119.8°	120.0°
S01	C02	S03	120.0°	120.0°
C02	S03	H7	102.0°	100.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O06	S05	C08	C13	46.4°	156.5°
O06	S05	C08	C09	133.9°	23.5°
O06	S05	C08	N04	123.9°	113.5°
O06	S05	C08	O07	112.1°	132.9°
O06	S05	N04	O07	112.3°	132.9°
O06	S05	N04	C02	106.1°	48.6°
O06	S05	N04	H6	73.9°	131.5°
C12	C11	C10	H4	180.0°	180.0°
C11	C12	C13	H5	180.0°	179.9°
C12	C11	C10	C09	0.2°	0.0°
C11	C12	C13	C08	0.2°	0.2°
C12	C11	C10	H1	179.8°	179.8°
C11	C12	C13	H2	179.7°	179.7°
C10	C11	C12	C13	0.3°	0.0°
C11	C10	C09	H1	180.0°	179.8°
C11	C10	C09	C08	0.2°	0.2°
C11	C10	C09	H3	179.9°	179.7°
C10	C11	C12	H5	179.7°	180.0°
C12	C13	C08	H2	180.0°	179.5°
C12	C13	C08	C09	0.2°	0.4°
C12	C13	C08	S05	179.9°	179.6°
C13	C12	C11	H4	179.7°	179.9°
C10	C09	C08	C13	0.2°	0.5°
C10	C09	C08	H3	180.0°	180.0°
C10	C09	C08	S05	179.9°	179.5°
C09	C10	C11	H4	179.8°	180.0°
C13	C08	C09	S05	179.7°	180.0°
C13	C08	S05	N04	170.2°	90.0°
C13	C08	S05	O07	65.7°	23.6°
C13	C08	C09	H3	179.9°	179.5°
C08	C13	C12	H5	179.7°	179.7°
C09	C08	S05	N04	10.0°	90.0°
C09	C08	S05	O07	114.0°	156.4°
C08	C09	C10	H1	179.9°	180.0°
C09	C08	C13	H2	179.8°	180.0°
C08	S05	N04	O07	123.9°	113.6°
C08	S05	N04	C02	130.2°	64.9°
S05	C08	C13	H2	0.0°	0.0°
S05	C08	C09	H3	0.1°	0.5°
C08	S05	N04	H6	49.8°	114.9°
S05	N04	C02	H6	180.0°	179.9°
S05	N04	C02	S01	102.1°	0.1°
S05	N04	C02	S03	77.9°	180.0°
C02	N04	S05	O07	6.2°	178.5°
N04	C02	S01	S03	180.0°	180.0°
N04	C02	S03	H7	180.0°	180.0°
O07	S05	N04	H6	173.8°	1.4°
S01	C02	N04	H6	77.9°	180.0°
S01	C02	S03	H7	0.0°	0.0°
S03	C02	N04	H6	102.1°	0.1°
H1	C10	C09	H3	0.1°	0.0°
H1	C10	C11	H4	0.2°	0.3°
H2	C13	C12	H5	0.3°	0.2°
H4	C11	C12	H5	0.3°	0.0°

221371

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