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Summary Geometry Related PDB entries

OXU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.47Å	1.45Å
C3	C2	sing	1.53Å	1.53Å
C3	BR4	sing	1.97Å	1.84Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
N1	HN1	sing	1.01Å	1.00Å
N1	HN2	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C2	C3	110.4°	109.5°
N1	C2	H1	109.3°	109.5°
N1	C2	H2	109.2°	109.5°
C2	N1	HN1	109.5°	111.0°
C2	N1	HN2	109.5°	111.0°
C2	C3	BR4	99.8°	109.5°
C3	C2	H1	109.2°	109.4°
C3	C2	H2	109.2°	109.5°
C2	C3	H3	111.8°	109.5°
C2	C3	H4	111.8°	109.4°
BR4	C3	H3	111.8°	109.5°
BR4	C3	H4	111.8°	109.4°
H1	C2	H2	109.5°	109.5°
H3	C3	H4	109.5°	109.5°
HN1	N1	HN2	109.4°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	C3	H1	120.2°	120.0°
N1	C2	C3	H2	120.1°	120.0°
N1	C2	C3	BR4	72.9°	180.0°
N1	C2	H1	H2	119.6°	120.0°
N1	C2	C3	H3	168.7°	60.0°
N1	C2	C3	H4	45.5°	60.0°
C2	N1	HN1	HN2	120.0°	124.0°
C2	C3	BR4	H3	118.4°	120.0°
C2	C3	BR4	H4	118.4°	120.0°
C3	C2	H1	H2	119.6°	120.0°
C2	C3	H3	H4	124.5°	120.0°
C3	C2	N1	HN1	180.0°	179.9°
C3	C2	N1	HN2	60.0°	56.1°
BR4	C3	C2	H1	47.2°	60.0°
BR4	C3	C2	H2	166.9°	60.0°
BR4	C3	H3	H4	124.5°	120.0°
H1	C2	C3	H3	71.2°	60.0°
H1	C2	C3	H4	165.6°	180.0°
H1	C2	N1	HN1	59.8°	60.0°
H1	C2	N1	HN2	60.2°	176.0°
H2	C2	C3	H3	48.5°	NaN°
H2	C2	C3	H4	74.7°	60.0°
H2	C2	N1	HN1	59.9°	60.0°
H2	C2	N1	HN2	179.9°	64.0°

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PDB entries from 2024-08-07

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