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Summary Geometry Related PDB entries

KD8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S2	C2	doub	1.71Å	1.78Å
C2	N3	sing	1.34Å	1.38Å
C2	N1	sing	1.34Å	1.37Å
N3	C4	sing	1.35Å	1.35Å
N1	C8A	sing	1.38Å	1.34Å
C4	O4	doub	1.22Å	1.40Å
C4	C4A	sing	1.48Å	1.37Å
C8A	C4A	doub	1.41Å	1.38Å	Aromatic
C8A	N8	sing	1.33Å	1.36Å	Aromatic
C4A	N5	sing	1.33Å	1.37Å	Aromatic
N8	C7	doub	1.32Å	1.33Å	Aromatic
N5	C6	doub	1.32Å	1.35Å	Aromatic
C7	C6	sing	1.39Å	1.37Å	Aromatic
C7	CAL	sing	1.51Å	1.53Å
C6	CAK	sing	1.51Å	1.52Å
N1	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
CAK	H3	sing	1.09Å	1.10Å
CAK	H4	sing	1.09Å	1.10Å
CAK	H5	sing	1.09Å	1.10Å
CAL	H6	sing	1.09Å	1.10Å
CAL	H7	sing	1.09Å	1.10Å
CAL	H8	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S2	C2	N3	121.1°	118.5°
S2	C2	N1	121.2°	118.5°
N3	C2	N1	117.7°	122.9°
C2	N3	C4	121.1°	121.2°
C2	N3	H2	119.4°	119.4°
C2	N1	C8A	121.8°	120.7°
C2	N1	H1	119.1°	119.6°
N3	C4	O4	118.6°	120.9°
N3	C4	C4A	120.2°	118.2°
C4	N3	H2	119.4°	119.4°
N1	C8A	C4A	119.7°	118.8°
N1	C8A	N8	120.9°	121.5°
C8A	N1	H1	119.1°	119.6°
O4	C4	C4A	121.1°	120.9°
C4	C4A	C8A	119.4°	118.2°
C4	C4A	N5	123.3°	121.7°
C4A	C8A	N8	119.4°	119.7°
C8A	C4A	N5	117.3°	120.1°
C8A	N8	C7	122.6°	119.7°
C4A	N5	C6	122.7°	119.5°
N8	C7	C6	118.9°	120.6°
N8	C7	CAL	118.4°	119.7°
N5	C6	C7	119.1°	120.4°
N5	C6	CAK	119.6°	119.8°
C6	C7	CAL	122.7°	119.7°
C7	C6	CAK	121.3°	119.8°
C7	CAL	H6	109.5°	109.5°
C7	CAL	H7	109.5°	109.5°
C7	CAL	H8	109.5°	109.5°
C6	CAK	H3	109.5°	109.4°
C6	CAK	H4	109.5°	109.4°
C6	CAK	H5	109.5°	109.5°
H3	CAK	H4	109.5°	109.5°
H3	CAK	H5	109.5°	109.5°
H4	CAK	H5	109.5°	109.5°
H6	CAL	H7	109.4°	109.5°
H6	CAL	H8	109.4°	109.4°
H7	CAL	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S2	C2	N3	N1	179.4°	179.9°
S2	C2	N3	C4	179.9°	180.0°
S2	C2	N1	C8A	179.9°	180.0°
S2	C2	N1	H1	0.0°	0.3°
S2	C2	N3	H2	0.1°	0.4°
C2	N3	C4	H2	180.0°	179.6°
N3	C2	N1	C8A	0.6°	0.1°
C2	N3	C4	O4	179.9°	179.7°
C2	N3	C4	C4A	0.0°	0.3°
N3	C2	N1	H1	179.4°	179.8°
N1	C2	N3	C4	0.5°	0.0°
C2	N1	C8A	H1	180.0°	179.7°
C2	N1	C8A	C4A	0.3°	0.3°
C2	N1	C8A	N8	179.5°	179.7°
N1	C2	N3	H2	179.5°	179.7°
N3	C4	O4	C4A	179.9°	180.0°
N3	C4	C4A	C8A	0.4°	0.6°
N3	C4	C4A	N5	179.4°	180.0°
N1	C8A	C4A	C4	0.2°	0.6°
N1	C8A	C4A	N8	179.7°	180.0°
N1	C8A	C4A	N5	179.6°	180.0°
N1	C8A	N8	C7	179.6°	180.0°
O4	C4	C4A	C8A	179.6°	179.4°
O4	C4	C4A	N5	0.6°	0.0°
O4	C4	N3	H2	0.0°	0.0°
C4	C4A	C8A	N5	179.8°	179.4°
C4	C4A	C8A	N8	180.0°	179.5°
C4	C4A	N5	C6	180.0°	179.4°
C4A	C4	N3	H2	180.0°	179.9°
C4A	C8A	N8	C7	0.1°	0.0°
C8A	C4A	N5	C6	0.2°	0.0°
C4A	C8A	N1	H1	179.7°	180.0°
N8	C8A	C4A	N5	0.1°	0.0°
C8A	N8	C7	C6	0.1°	0.0°
C8A	N8	C7	CAL	179.7°	180.0°
N8	C8A	N1	H1	0.5°	0.0°
C4A	N5	C6	C7	0.2°	0.1°
C4A	N5	C6	CAK	179.4°	180.0°
N8	C7	C6	N5	0.2°	0.1°
N8	C7	C6	CAL	179.9°	180.0°
N8	C7	C6	CAK	179.4°	180.0°
N8	C7	CAL	H6	0.0°	90.0°
N8	C7	CAL	H7	120.0°	30.0°
N8	C7	CAL	H8	120.0°	150.0°
N5	C6	C7	CAK	179.6°	179.9°
N5	C6	C7	CAL	179.7°	179.9°
N5	C6	CAK	H3	0.0°	89.9°
N5	C6	CAK	H4	120.0°	30.0°
N5	C6	CAK	H5	120.0°	150.0°
C7	C6	CAK	H3	179.6°	90.0°
C7	C6	CAK	H4	60.4°	150.0°
C7	C6	CAK	H5	59.6°	30.0°
C6	C7	CAL	H6	179.9°	90.0°
C6	C7	CAL	H7	60.2°	150.0°
C6	C7	CAL	H8	59.9°	29.9°
CAL	C7	C6	CAK	0.7°	0.0°
C7	CAL	H6	H7	120.0°	120.0°
C7	CAL	H6	H8	120.0°	120.0°
C7	CAL	H7	H8	120.0°	120.1°
C6	CAK	H3	H4	120.0°	119.9°
C6	CAK	H3	H5	120.0°	120.1°
C6	CAK	H4	H5	120.0°	120.0°
H3	CAK	H4	H5	120.0°	120.1°
H6	CAL	H7	H8	119.9°	120.0°

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