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Summary Geometry Related PDB entries

QYK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR1	C2	sing	1.89Å	1.86Å
N2	C4	trip	1.14Å	1.16Å
C4	C3	sing	1.43Å	1.42Å
C2	C3	doub	1.37Å	1.36Å	Aromatic
C2	N1	sing	1.36Å	1.40Å	Aromatic
C3	C5	sing	1.47Å	1.44Å	Aromatic
C1	N1	sing	1.46Å	1.46Å
N1	C6	sing	1.37Å	1.38Å	Aromatic
C5	C6	doub	1.40Å	1.41Å	Aromatic
C5	C8	sing	1.40Å	1.41Å	Aromatic
C6	N3	sing	1.33Å	1.34Å	Aromatic
N5	C8	sing	1.38Å	1.33Å
C8	N4	doub	1.33Å	1.34Å	Aromatic
N3	C7	doub	1.31Å	1.33Å	Aromatic
N4	C7	sing	1.32Å	1.35Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.08Å	1.08Å
N5	H5	sing	0.97Å	1.00Å
N5	H6	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR1	C2	C3	124.5°	125.2°
BR1	C2	N1	126.4°	125.2°
N2	C4	C3	177.8°	180.0°
C4	C3	C2	124.7°	126.8°
C4	C3	C5	127.6°	126.9°
C3	C2	N1	109.1°	109.6°
C2	C3	C5	107.7°	106.3°
C2	N1	C1	125.4°	124.8°
C2	N1	C6	108.6°	110.5°
C3	C5	C6	106.9°	106.1°
C3	C5	C8	135.8°	135.0°
C1	N1	C6	125.9°	124.7°
N1	C1	H1	109.5°	109.5°
N1	C1	H2	109.4°	109.4°
N1	C1	H3	109.5°	109.5°
N1	C6	C5	107.7°	107.5°
N1	C6	N3	127.6°	134.1°
C6	C5	C8	117.2°	118.9°
C5	C6	N3	124.7°	118.4°
C5	C8	N5	121.8°	120.9°
C5	C8	N4	118.8°	118.3°
C6	N3	C7	112.3°	120.8°
N5	C8	N4	119.4°	120.8°
C8	N5	H5	109.5°	120.0°
C8	N5	H6	109.5°	120.0°
C8	N4	C7	117.8°	121.0°
N3	C7	N4	129.2°	122.6°
N3	C7	H4	115.4°	118.7°
N4	C7	H4	115.4°	118.7°
H1	C1	H2	109.5°	109.4°
H1	C1	H3	109.4°	109.5°
H2	C1	H3	109.5°	109.5°
H5	N5	H6	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR1	C2	C3	C4	2.1°	0.0°
BR1	C2	C3	N1	176.9°	180.0°
BR1	C2	C3	C5	177.3°	180.0°
BR1	C2	N1	C1	2.5°	0.0°
BR1	C2	N1	C6	177.4°	179.7°
N2	C4	C3	C2	162.2°	127.0°
N2	C4	C3	C5	17.1°	53.0°
C4	C3	C2	C5	179.4°	180.0°
C4	C3	C2	N1	179.0°	180.0°
C4	C3	C5	C6	179.3°	179.7°
C4	C3	C5	C8	2.2°	0.1°
C3	C2	N1	C1	179.4°	180.0°
C3	C2	N1	C6	0.6°	0.3°
C2	C3	C5	C6	0.1°	0.2°
C2	C3	C5	C8	178.4°	180.0°
N1	C2	C3	C5	0.4°	0.0°
C2	N1	C1	C6	179.9°	179.7°
C2	N1	C6	C5	0.5°	0.4°
C2	N1	C6	N3	178.8°	179.7°
C2	N1	C1	H1	180.0°	89.7°
C2	N1	C1	H2	60.0°	30.3°
C2	N1	C1	H3	60.0°	150.3°
C3	C5	C6	N1	0.3°	0.4°
C3	C5	C6	C8	178.8°	179.8°
C3	C5	C6	N3	179.1°	179.7°
C3	C5	C8	N5	1.5°	0.1°
C3	C5	C8	N4	179.8°	179.2°
C1	N1	C6	C5	179.4°	179.8°
C1	N1	C6	N3	1.2°	0.1°
N1	C1	H1	H2	120.0°	119.9°
N1	C1	H1	H3	120.0°	120.1°
N1	C1	H2	H3	120.0°	120.0°
N1	C6	C5	N3	179.4°	179.9°
N1	C6	C5	C8	179.1°	179.8°
N1	C6	N3	C7	179.9°	179.9°
C6	N1	C1	H1	0.1°	90.0°
C6	N1	C1	H2	119.9°	150.0°
C6	N1	C1	H3	120.0°	30.0°
C6	C5	C8	N5	179.9°	179.7°
C6	C5	C8	N4	1.4°	0.6°
C5	C6	N3	C7	0.9°	0.1°
C8	C5	C6	N3	0.3°	0.2°
C5	C8	N5	N4	178.7°	179.1°
C5	C8	N4	C7	1.3°	0.7°
C5	C8	N5	H5	178.7°	0.1°
C5	C8	N5	H6	61.3°	180.0°
C6	N3	C7	N4	1.1°	0.0°
C6	N3	C7	H4	178.9°	180.0°
N5	C8	N4	C7	180.0°	179.9°
C8	N5	H5	H6	120.0°	179.9°
C8	N4	C7	N3	0.0°	0.4°
C8	N4	C7	H4	180.0°	179.5°
N4	C8	N5	H5	0.0°	179.2°
N4	C8	N5	H6	120.0°	0.9°
N3	C7	N4	H4	180.0°	180.0°
H1	C1	H2	H3	120.0°	120.0°

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