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Summary Geometry Related PDB entries

UFV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.38Å	1.38Å	Aromatic
C1	C6	doub	1.39Å	1.39Å	Aromatic
C1	BR	sing	1.89Å	1.94Å
C2	C3	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C3	C7	sing	1.51Å	1.49Å
C4	C5	doub	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.40Å	1.39Å	Aromatic
C5	N2	sing	1.40Å	1.43Å
C6	N1	sing	1.40Å	1.43Å
C7	F1	sing	1.40Å	1.33Å
C7	F2	sing	1.40Å	1.33Å
C7	F3	sing	1.40Å	1.33Å
C2	H2	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
N2	H21N	sing	0.97Å	1.00Å
N2	H22N	sing	0.97Å	1.00Å
N1	H11N	sing	0.97Å	1.00Å
N1	H12N	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	121.4°	120.0°
C2	C1	BR	119.6°	120.0°
C1	C2	C3	120.4°	120.2°
C1	C2	H2	119.8°	119.9°
C6	C1	BR	119.0°	120.0°
C1	C6	C5	118.4°	119.8°
C1	C6	N1	120.2°	120.1°
C2	C3	C4	118.8°	120.2°
C2	C3	C7	120.6°	119.9°
C3	C2	H2	119.8°	119.9°
C4	C3	C7	120.6°	119.9°
C3	C4	C5	121.0°	120.0°
C3	C4	H4	119.5°	120.0°
C3	C7	F1	108.9°	109.5°
C3	C7	F2	109.6°	109.5°
C3	C7	F3	111.4°	109.5°
C4	C5	C6	120.0°	119.8°
C4	C5	N2	120.1°	120.1°
C5	C4	H4	119.5°	120.0°
C6	C5	N2	119.9°	120.1°
C5	C6	N1	121.4°	120.1°
C5	N2	H21N	109.5°	120.0°
C5	N2	H22N	109.5°	120.1°
C6	N1	H11N	109.5°	120.0°
C6	N1	H12N	109.5°	120.0°
F1	C7	F2	109.6°	109.4°
F1	C7	F3	109.5°	109.5°
F2	C7	F3	107.7°	109.5°
H21N	N2	H22N	109.4°	120.0°
H11N	N1	H12N	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	BR	179.4°	179.7°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.9°	0.0°
C1	C2	C3	C7	179.7°	180.0°
C2	C1	C6	C5	0.3°	0.0°
C2	C1	C6	N1	178.7°	180.0°
C6	C1	C2	C3	0.8°	0.0°
C1	C6	C5	C4	0.1°	0.0°
C1	C6	C5	N1	179.0°	180.0°
C1	C6	C5	N2	179.8°	179.9°
C6	C1	C2	H2	179.2°	180.0°
C1	C6	N1	H11N	180.0°	0.1°
C1	C6	N1	H12N	60.0°	180.0°
BR	C1	C2	C3	178.5°	179.8°
BR	C1	C6	C5	179.0°	179.8°
BR	C1	C6	N1	1.9°	0.3°
BR	C1	C2	H2	1.5°	0.3°
C2	C3	C4	C7	178.9°	180.0°
C2	C3	C4	C5	0.5°	0.0°
C2	C3	C7	F1	121.3°	0.0°
C2	C3	C7	F2	1.4°	120.0°
C2	C3	C7	F3	117.8°	120.0°
C2	C3	C4	H4	179.6°	180.0°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.0°	0.0°
C3	C4	C5	N2	179.7°	180.0°
C4	C3	C7	F1	57.5°	180.0°
C4	C3	C7	F2	177.4°	60.1°
C4	C3	C7	F3	63.4°	59.9°
C4	C3	C2	H2	179.1°	179.9°
C7	C3	C4	C5	179.3°	180.0°
C3	C7	F1	F2	119.9°	120.0°
C3	C7	F1	F3	122.1°	120.0°
C3	C7	F2	F3	121.4°	120.0°
C7	C3	C2	H2	0.3°	0.0°
C7	C3	C4	H4	0.7°	0.1°
C4	C5	C6	N2	179.7°	179.9°
C4	C5	C6	N1	179.1°	180.0°
C4	C5	N2	H21N	180.0°	0.1°
C4	C5	N2	H22N	60.0°	180.0°
C6	C5	C4	H4	180.0°	180.0°
C6	C5	N2	H21N	0.3°	180.0°
C6	C5	N2	H22N	119.7°	0.1°
C5	C6	N1	H11N	1.0°	180.0°
C5	C6	N1	H12N	119.0°	0.1°
N2	C5	C6	N1	1.2°	0.0°
N2	C5	C4	H4	0.2°	0.1°
C5	N2	H21N	H22N	120.0°	179.9°
C6	N1	H11N	H12N	120.0°	179.9°
F1	C7	F2	F3	119.1°	120.0°

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