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Summary Geometry Related PDB entries

A1IBK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.48Å
C2	N1	doub	1.31Å	1.32Å	Aromatic
N1	C3	sing	1.34Å	1.36Å	Aromatic
C3	N2	sing	1.38Å	1.36Å
N2	C4	sing	1.36Å	1.37Å
C4	N3	sing	1.37Å	1.31Å
C4	N4	doub	1.32Å	1.35Å
N4	C5	sing	1.34Å	1.33Å
C5	S1	doub	1.71Å	1.67Å
C5	C6	sing	1.41Å	1.43Å
C6	N5	sing	1.38Å	1.37Å	Aromatic
C2	N5	sing	1.35Å	1.36Å	Aromatic
C3	C6	doub	1.39Å	1.39Å	Aromatic
N2	H4	sing	0.97Å	1.00Å
N3	H6	sing	0.97Å	1.00Å
N3	H5	sing	0.97Å	1.00Å
C1	H3	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
N5	H7	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N1	124.6°	125.2°
C1	C2	N5	124.4°	125.2°
C2	C1	H3	109.5°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	N1	C3	105.8°	109.7°
N1	C2	N5	111.1°	109.7°
N1	C3	N2	129.5°	134.2°
N1	C3	C6	110.4°	107.3°
C3	N2	C4	118.9°	119.9°
N2	C3	C6	120.0°	118.6°
C3	N2	H4	120.5°	120.0°
N2	C4	N3	118.1°	119.1°
N2	C4	N4	122.4°	121.9°
C4	N2	H4	120.6°	120.1°
N3	C4	N4	119.6°	119.0°
C4	N3	H6	120.0°	120.0°
C4	N3	H5	120.0°	119.9°
C4	N4	C5	119.9°	121.4°
N4	C5	S1	116.0°	120.3°
N4	C5	C6	119.9°	119.3°
S1	C5	C6	124.1°	120.3°
C5	C6	N5	137.3°	134.8°
C5	C6	C3	118.0°	119.0°
C6	N5	C2	108.0°	107.0°
N5	C6	C3	104.7°	106.3°
C6	N5	H7	126.0°	126.5°
C2	N5	H7	126.0°	126.5°
H6	N3	H5	120.0°	120.1°
H3	C1	H1	109.5°	109.4°
H3	C1	H2	109.5°	109.4°
H1	C1	H2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N1	N5	179.1°	179.7°
C1	C2	N1	C3	179.9°	180.0°
C1	C2	N5	C6	179.9°	179.8°
C2	C1	H3	H1	120.0°	120.0°
C2	C1	H3	H2	120.0°	120.0°
C2	C1	H1	H2	120.0°	120.1°
C1	C2	N5	H7	0.1°	0.3°
C2	N1	C3	N2	179.6°	180.0°
N1	C2	N5	C6	1.0°	0.4°
C2	N1	C3	C6	0.3°	0.0°
N1	C2	C1	H3	0.0°	90.0°
N1	C2	C1	H1	120.0°	150.0°
N1	C2	C1	H2	120.0°	30.0°
N1	C2	N5	H7	179.0°	180.0°
N1	C3	N2	C6	179.9°	180.0°
N1	C3	N2	C4	174.3°	179.9°
N1	C3	C6	C5	179.3°	179.8°
N1	C3	C6	N5	0.3°	0.3°
C3	N1	C2	N5	0.8°	0.3°
N1	C3	N2	H4	5.7°	0.0°
C3	N2	C4	H4	180.0°	179.9°
C3	N2	C4	N3	176.1°	180.0°
C3	N2	C4	N4	2.7°	0.4°
N2	C3	C6	C5	0.6°	0.2°
N2	C3	C6	N5	179.8°	179.7°
N2	C4	N3	N4	178.8°	179.7°
N2	C4	N4	C5	5.7°	0.4°
C4	N2	C3	C6	5.6°	0.1°
N2	C4	N3	H6	178.8°	179.7°
N2	C4	N3	H5	1.2°	0.3°
N3	C4	N4	C5	175.6°	180.0°
N3	C4	N2	H4	3.9°	0.1°
C4	N3	H6	H5	180.0°	179.9°
C4	N4	C5	S1	170.0°	179.8°
C4	N4	C5	C6	10.8°	0.1°
N4	C4	N2	H4	177.4°	179.7°
N4	C4	N3	H6	0.0°	0.0°
N4	C4	N3	H5	180.0°	179.9°
N4	C5	S1	C6	179.2°	179.8°
N4	C5	C6	N5	171.7°	179.7°
N4	C5	C6	C3	7.7°	0.2°
S1	C5	C6	N5	7.5°	0.1°
S1	C5	C6	C3	173.1°	179.9°
C5	C6	N5	C3	179.4°	179.9°
C5	C6	N5	C2	178.7°	179.6°
C5	C6	N5	H7	1.3°	0.1°
C6	N5	C2	H7	180.0°	179.5°
C2	N5	C6	C3	0.8°	0.4°
N5	C2	C1	H3	178.9°	89.7°
N5	C2	C1	H1	59.0°	30.3°
N5	C2	C1	H2	61.0°	150.3°
C6	C3	N2	H4	174.4°	180.0°
C3	C6	N5	H7	179.2°	179.9°
H3	C1	H1	H2	120.0°	119.9°

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