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Summary Geometry Related PDB entries

WKK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	B1	sing	1.42Å	1.35Å
B1	C1	sing	1.57Å	1.57Å
B1	O1	sing	1.42Å	1.35Å
C2	C1	doub	1.34Å	1.36Å	Aromatic
C2	S1	sing	1.70Å	1.75Å	Aromatic
C1	C8	sing	1.46Å	1.44Å	Aromatic
S1	C3	sing	1.76Å	1.80Å	Aromatic
C8	C3	doub	1.39Å	1.43Å	Aromatic
C8	C7	sing	1.41Å	1.37Å	Aromatic
C3	C4	sing	1.40Å	1.36Å	Aromatic
C7	C6	doub	1.37Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.39Å	1.40Å	Aromatic
O1	H1	sing	0.97Å	0.95Å
C2	H3	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
C7	H7	sing	1.08Å	1.08Å
O2	H2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	B1	C1	119.1°	120.0°
O2	B1	O1	120.3°	120.0°
B1	O2	H2	109.5°	114.0°
C1	B1	O1	120.3°	120.0°
B1	C1	C2	122.0°	123.0°
B1	C1	C8	121.8°	123.1°
B1	O1	H1	109.5°	114.0°
C1	C2	S1	112.6°	112.2°
C2	C1	C8	116.3°	114.0°
C1	C2	H3	123.7°	123.9°
C2	S1	C3	90.2°	93.0°
S1	C2	H3	123.7°	123.9°
C1	C8	C3	109.2°	111.1°
C1	C8	C7	131.0°	129.8°
S1	C3	C8	111.7°	109.8°
S1	C3	C4	126.6°	130.5°
C3	C8	C7	119.8°	119.2°
C8	C3	C4	121.8°	119.7°
C8	C7	C6	118.5°	120.3°
C8	C7	H7	120.7°	119.8°
C3	C4	C5	118.0°	120.3°
C3	C4	H4	121.0°	119.8°
C7	C6	C5	121.3°	120.4°
C7	C6	H6	119.3°	119.8°
C6	C7	H7	120.8°	119.9°
C4	C5	C6	120.7°	120.2°
C5	C4	H4	121.0°	119.9°
C4	C5	H5	119.7°	119.8°
C6	C5	H5	119.7°	119.9°
C5	C6	H6	119.3°	119.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	B1	C1	O1	174.1°	179.9°
O2	B1	C1	C2	18.8°	0.2°
O2	B1	C1	C8	160.8°	180.0°
O2	B1	O1	H1	180.0°	0.1°
B1	C1	C2	C8	179.6°	179.7°
B1	C1	C2	S1	179.6°	180.0°
B1	C1	C8	C3	179.9°	180.0°
B1	C1	C8	C7	0.8°	0.0°
C1	B1	O1	H1	6.0°	180.0°
B1	C1	C2	H3	0.4°	0.0°
C1	B1	O2	H2	180.0°	180.0°
O1	B1	C1	C2	167.1°	179.7°
O1	B1	C1	C8	13.3°	0.0°
O1	B1	O2	H2	5.9°	0.1°
C1	C2	S1	H3	180.0°	180.0°
C1	C2	S1	C3	0.8°	0.1°
C2	C1	C8	C3	0.3°	0.3°
C2	C1	C8	C7	179.6°	179.8°
S1	C2	C1	C8	0.8°	0.2°
C2	S1	C3	C8	0.6°	0.1°
C2	S1	C3	C4	179.7°	179.8°
C1	C8	C3	S1	0.3°	0.2°
C1	C8	C3	C7	179.4°	180.0°
C1	C8	C3	C4	179.5°	180.0°
C1	C8	C7	C6	179.9°	180.0°
C8	C1	C2	H3	179.2°	179.7°
C1	C8	C7	H7	0.1°	0.0°
S1	C3	C8	C4	179.1°	179.8°
S1	C3	C8	C7	179.1°	179.9°
S1	C3	C4	C5	179.5°	179.8°
C3	S1	C2	H3	179.2°	179.9°
S1	C3	C4	H4	0.5°	0.2°
C3	C8	C7	C6	0.9°	0.0°
C8	C3	C4	C5	0.5°	0.0°
C8	C3	C4	H4	179.5°	180.0°
C3	C8	C7	H7	179.1°	180.0°
C7	C8	C3	C4	0.1°	0.0°
C8	C7	C6	H7	180.0°	180.0°
C8	C7	C6	C5	1.2°	0.0°
C8	C7	C6	H6	178.8°	180.0°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.1°	0.0°
C3	C4	C5	H5	179.9°	180.0°
C7	C6	C5	C4	0.7°	0.0°
C7	C6	C5	H6	180.0°	179.9°
C7	C6	C5	H5	179.3°	180.0°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	H6	179.3°	180.0°
C6	C5	C4	H4	179.8°	180.0°
C5	C6	C7	H7	178.8°	180.0°
H4	C4	C5	H5	0.2°	0.1°
H5	C5	C6	H6	0.7°	0.1°
H6	C6	C7	H7	1.2°	0.0°

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