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Summary Geometry Related PDB entries

SS1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	sing	1.43Å	1.47Å
O1	HO1	sing	0.97Å	0.95Å
C1	C2	sing	1.51Å	1.54Å
C1	C8	sing	1.53Å	1.55Å
C1	H1	sing	1.09Å	1.10Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C2	C7	sing	1.38Å	1.46Å	Aromatic
C3	C4	sing	1.38Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	doub	1.38Å	1.43Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C6	sing	1.38Å	1.42Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	C7	doub	1.38Å	1.41Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C8	H83	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O1	HO1	109.5°	114.0°
O1	C1	C2	107.1°	109.5°
O1	C1	C8	106.3°	109.5°
O1	C1	H1	115.1°	109.4°
C2	C1	C8	115.0°	109.5°
C2	C1	H1	106.4°	109.5°
C1	C2	C3	122.2°	120.0°
C1	C2	C7	119.3°	120.1°
C8	C1	H1	107.2°	109.5°
C1	C8	H81	109.5°	109.5°
C1	C8	H82	109.5°	109.5°
C1	C8	H83	109.5°	109.4°
C3	C2	C7	118.5°	120.0°
C2	C3	C4	122.1°	120.0°
C2	C3	H3	119.0°	120.0°
C2	C7	C6	119.8°	120.0°
C2	C7	H7	120.1°	119.9°
C4	C3	H3	118.9°	120.0°
C3	C4	C5	119.3°	120.0°
C3	C4	H4	120.3°	120.0°
C5	C4	H4	120.3°	120.0°
C4	C5	C6	119.6°	120.0°
C4	C5	H5	120.2°	120.0°
C6	C5	H5	120.2°	120.0°
C5	C6	C7	120.6°	120.1°
C5	C6	H6	119.7°	120.0°
C7	C6	H6	119.7°	120.0°
C6	C7	H7	120.1°	120.1°
H81	C8	H82	109.5°	109.5°
H81	C8	H83	109.4°	109.5°
H82	C8	H83	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	C8	117.9°	120.0°
O1	C1	C2	H1	123.6°	120.0°
O1	C1	C8	H1	123.6°	120.0°
O1	C1	C2	C3	138.5°	145.0°
O1	C1	C2	C7	39.9°	35.2°
O1	C1	C8	H81	30.9°	60.0°
O1	C1	C8	H82	89.1°	180.0°
O1	C1	C8	H83	150.9°	60.0°
HO1	O1	C1	C2	166.5°	59.9°
HO1	O1	C1	C8	70.1°	60.0°
HO1	O1	C1	H1	48.4°	180.0°
C2	C1	C8	H1	118.1°	120.1°
C1	C2	C3	C7	178.5°	179.8°
C1	C2	C3	C4	178.8°	180.0°
C1	C2	C3	H3	1.2°	0.1°
C1	C2	C7	C6	178.9°	179.8°
C1	C2	C7	H7	1.1°	0.0°
C2	C1	C8	H81	149.3°	59.9°
C2	C1	C8	H82	29.3°	60.0°
C2	C1	C8	H83	90.7°	179.9°
C8	C1	C2	C3	20.6°	95.0°
C8	C1	C2	C7	157.9°	84.7°
C1	C8	H81	H82	120.0°	120.0°
C1	C8	H81	H83	120.0°	120.0°
C1	C8	H82	H83	120.0°	120.0°
H1	C1	C2	C3	97.9°	25.0°
H1	C1	C2	C7	83.6°	155.2°
H1	C1	C8	H81	92.6°	180.0°
H1	C1	C8	H82	147.3°	60.0°
H1	C1	C8	H83	27.3°	60.0°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	0.4°	0.1°
C2	C3	C4	H4	179.7°	179.9°
C3	C2	C7	C6	0.4°	0.4°
C3	C2	C7	H7	179.6°	179.8°
C7	C2	C3	C4	0.3°	0.2°
C7	C2	C3	H3	179.7°	179.7°
C2	C7	C6	C5	0.2°	0.4°
C2	C7	C6	H7	180.0°	179.8°
C2	C7	C6	H6	179.9°	179.8°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.9°	0.1°
C3	C4	C5	H5	179.1°	179.9°
H3	C3	C4	C5	179.7°	180.0°
H3	C3	C4	H4	0.3°	0.1°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	0.8°	0.2°
C4	C5	C6	H6	179.2°	180.0°
H4	C4	C5	C6	179.1°	180.0°
H4	C4	C5	H5	0.9°	0.0°
C5	C6	C7	H6	180.0°	179.8°
C5	C6	C7	H7	179.9°	179.8°
H5	C5	C6	C7	179.2°	179.8°
H5	C5	C6	H6	0.8°	0.0°
H6	C6	C7	H7	0.1°	0.0°
H81	C8	H82	H83	120.0°	120.0°

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