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Summary Geometry Related PDB entries

DQU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	N4	sing	1.40Å	1.49Å
C6	C1	sing	1.40Å	1.43Å	Aromatic
C6	C5	doub	1.38Å	1.41Å	Aromatic
N4	HN41	sing	0.97Å	1.02Å
N4	HN42	sing	0.97Å	1.02Å
C1	C2	doub	1.36Å	1.41Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	sing	1.40Å	1.43Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	N3	sing	1.34Å	1.40Å	Aromatic
C3	C4	doub	1.42Å	1.45Å	Aromatic
N3	C8	doub	1.32Å	1.31Å	Aromatic
C8	N2	sing	1.38Å	1.39Å
C8	N1	sing	1.33Å	1.45Å	Aromatic
N2	HN21	sing	0.97Å	1.02Å
N2	HN22	sing	0.97Å	1.02Å
N1	C7	doub	1.32Å	1.44Å	Aromatic
C7	O1	sing	1.35Å	1.24Å
C7	C4	sing	1.41Å	1.47Å	Aromatic
O1	HO1	sing	0.97Å	0.95Å
C4	C5	sing	1.40Å	1.43Å	Aromatic
C5	H5	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N4	C6	C1	119.9°	119.7°
N4	C6	C5	120.3°	119.7°
C6	N4	HN41	108.5°	120.0°
C6	N4	HN42	119.9°	120.0°
C1	C6	C5	119.8°	120.6°
C6	C1	C2	120.7°	121.0°
C6	C1	H1	120.2°	119.5°
C6	C5	C4	120.3°	119.4°
C6	C5	H5	119.2°	120.3°
HN41	N4	HN42	108.5°	120.0°
C2	C1	H1	119.2°	119.5°
C1	C2	C3	120.5°	119.8°
C1	C2	H2	119.1°	120.1°
C3	C2	H2	120.5°	120.1°
C2	C3	N3	119.4°	121.8°
C2	C3	C4	118.7°	119.5°
N3	C3	C4	121.9°	118.7°
C3	N3	C8	120.6°	120.4°
C3	C4	C7	118.4°	118.3°
C3	C4	C5	120.0°	119.7°
N3	C8	N2	122.6°	118.7°
N3	C8	N1	122.1°	122.7°
N2	C8	N1	115.3°	118.6°
C8	N2	HN21	107.6°	119.9°
C8	N2	HN22	122.6°	120.0°
C8	N1	C7	120.8°	121.4°
HN21	N2	HN22	107.5°	120.0°
N1	C7	O1	118.9°	120.8°
N1	C7	C4	116.1°	118.4°
O1	C7	C4	125.0°	120.9°
C7	O1	HO1	118.9°	106.8°
C7	C4	C5	121.5°	121.9°
C4	C5	H5	120.5°	120.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N4	C6	C1	C5	179.9°	179.7°
C6	N4	HN41	HN42	131.7°	179.7°
N4	C6	C1	C2	180.0°	180.0°
N4	C6	C1	H1	0.0°	0.1°
N4	C6	C5	C4	179.9°	179.8°
N4	C6	C5	H5	0.1°	0.0°
C1	C6	N4	HN41	54.8°	0.1°
C1	C6	N4	HN42	180.0°	179.7°
C6	C1	C2	H1	180.0°	179.9°
C6	C1	C2	C3	0.1°	0.0°
C6	C1	C2	H2	179.9°	179.9°
C1	C6	C5	C4	0.2°	0.6°
C1	C6	C5	H5	179.8°	179.6°
C5	C6	N4	HN41	125.3°	179.7°
C5	C6	N4	HN42	0.1°	0.6°
C5	C6	C1	C2	0.1°	0.3°
C5	C6	C1	H1	179.9°	179.8°
C6	C5	C4	C3	0.3°	0.5°
C6	C5	C4	C7	180.0°	179.7°
C6	C5	C4	H5	180.0°	179.8°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	N3	179.9°	180.0°
C1	C2	C3	C4	0.2°	0.0°
H1	C1	C2	C3	179.9°	179.9°
H1	C1	C2	H2	0.1°	0.0°
C2	C3	N3	C4	179.6°	180.0°
C2	C3	N3	C8	179.9°	180.0°
C2	C3	C4	C7	180.0°	180.0°
C2	C3	C4	C5	0.3°	0.2°
H2	C2	C3	N3	0.1°	0.0°
H2	C2	C3	C4	179.8°	180.0°
C3	N3	C8	N2	179.9°	180.0°
C3	N3	C8	N1	0.1°	0.0°
N3	C3	C4	C7	0.4°	0.0°
N3	C3	C4	C5	179.9°	179.7°
C4	C3	N3	C8	0.3°	0.0°
C3	C4	C7	N1	0.4°	0.0°
C3	C4	C7	O1	179.9°	179.9°
C3	C4	C7	C5	179.7°	179.8°
C3	C4	C5	H5	179.7°	179.7°
N3	C8	N2	N1	179.9°	180.0°
N3	C8	N2	HN21	54.8°	0.0°
N3	C8	N2	HN22	180.0°	180.0°
N3	C8	N1	C7	0.1°	0.0°
C8	N2	HN21	HN22	133.8°	179.9°
N2	C8	N1	C7	179.9°	179.9°
N1	C8	N2	HN21	125.3°	180.0°
N1	C8	N2	HN22	0.0°	0.1°
C8	N1	C7	O1	180.0°	180.0°
C8	N1	C7	C4	0.2°	0.0°
N1	C7	O1	C4	179.7°	179.9°
N1	C7	O1	HO1	180.0°	90.1°
N1	C7	C4	C5	180.0°	179.8°
O1	C7	C4	C5	0.3°	0.3°
C4	C7	O1	HO1	0.3°	90.0°
C7	C4	C5	H5	0.0°	0.1°

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