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Summary Geometry Related PDB entries

286

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1N	N1	sing	1.46Å	1.50Å
N1	C2	doub	1.33Å	1.41Å	Aromatic
N1	C6	sing	1.32Å	1.40Å	Aromatic
C2	C3	sing	1.40Å	1.40Å	Aromatic
C2	C21	sing	1.48Å	1.40Å
C3	C4	doub	1.38Å	1.40Å	Aromatic
C21	C22	doub	1.33Å	1.38Å
C4	C5	sing	1.39Å	1.40Å	Aromatic
C5	C6	doub	1.38Å	1.40Å	Aromatic
C1N	H1N1	sing	1.09Å	1.10Å
C1N	H1N2	sing	1.09Å	1.10Å
C1N	H1N3	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C22	H221	sing	1.08Å	1.08Å
C22	H222	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1N	N1	C2	119.5°	119.2°
C1N	N1	C6	120.2°	119.2°
N1	C1N	H1N1	109.5°	109.5°
N1	C1N	H1N2	109.5°	109.5°
N1	C1N	H1N3	109.5°	109.5°
C2	N1	C6	120.3°	121.6°
N1	C2	C3	119.4°	120.5°
N1	C2	C21	118.5°	119.7°
N1	C6	C5	119.8°	120.9°
N1	C6	H6	120.1°	119.6°
C3	C2	C21	122.1°	119.8°
C2	C3	C4	119.9°	119.1°
C2	C3	H3	120.0°	120.4°
C2	C21	C22	121.9°	120.0°
C2	C21	H21	119.0°	120.0°
C3	C4	C5	120.8°	118.5°
C4	C3	H3	120.1°	120.5°
C3	C4	H4	119.6°	120.8°
C22	C21	H21	119.0°	120.0°
C21	C22	H221	109.4°	120.0°
C21	C22	H222	125.3°	120.0°
C4	C5	C6	119.8°	119.4°
C5	C4	H4	119.6°	120.7°
C4	C5	H5	120.1°	120.3°
C6	C5	H5	120.1°	120.3°
C5	C6	H6	120.1°	119.5°
H1N1	C1N	H1N2	109.5°	109.4°
H1N1	C1N	H1N3	109.5°	109.5°
H1N2	C1N	H1N3	109.5°	109.5°
H221	C22	H222	125.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1N	N1	C2	C6	179.1°	179.7°
C1N	N1	C2	C3	178.7°	180.0°
C1N	N1	C2	C21	1.2°	0.0°
C1N	N1	C6	C5	179.4°	179.7°
N1	C1N	H1N1	H1N2	120.0°	120.0°
N1	C1N	H1N1	H1N3	120.0°	120.1°
N1	C1N	H1N2	H1N3	120.0°	120.0°
C1N	N1	C6	H6	0.6°	0.0°
N1	C2	C3	C21	180.0°	180.0°
N1	C2	C3	C4	0.4°	0.0°
N1	C2	C21	C22	153.5°	174.8°
C2	N1	C6	C5	0.3°	0.5°
C2	N1	C1N	H1N1	77.2°	84.2°
C2	N1	C1N	H1N2	42.8°	155.9°
C2	N1	C1N	H1N3	162.8°	35.9°
N1	C2	C3	H3	179.6°	180.0°
N1	C2	C21	H21	26.5°	5.2°
C2	N1	C6	H6	179.7°	179.7°
C6	N1	C2	C3	0.4°	0.2°
C6	N1	C2	C21	179.7°	179.7°
N1	C6	C5	C4	0.9°	0.5°
N1	C6	C5	H6	180.0°	179.8°
C6	N1	C1N	H1N1	101.9°	96.1°
C6	N1	C1N	H1N2	138.1°	23.8°
C6	N1	C1N	H1N3	18.1°	143.8°
N1	C6	C5	H5	179.2°	179.7°
C2	C3	C4	H3	180.0°	180.0°
C3	C2	C21	C22	26.4°	5.3°
C2	C3	C4	C5	0.1°	0.0°
C3	C2	C21	H21	153.6°	174.8°
C2	C3	C4	H4	179.9°	179.9°
C21	C2	C3	C4	179.6°	180.0°
C2	C21	C22	H21	180.0°	180.0°
C21	C2	C3	H3	0.4°	0.0°
C2	C21	C22	H221	180.0°	174.8°
C2	C21	C22	H222	0.0°	5.1°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.8°	0.3°
C3	C4	C5	H5	179.2°	180.0°
C21	C22	H221	H222	180.0°	180.0°
C4	C5	C6	H5	180.0°	179.8°
C5	C4	C3	H3	179.8°	180.0°
C4	C5	C6	H6	179.2°	179.7°
C6	C5	C4	H4	179.2°	179.8°
H1N1	C1N	H1N2	H1N3	120.0°	120.0°
H3	C3	C4	H4	0.2°	0.0°
H21	C21	C22	H221	0.0°	5.2°
H21	C21	C22	H222	180.0°	174.8°
H4	C4	C5	H5	0.8°	0.0°
H5	C5	C6	H6	0.8°	0.1°

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