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Summary Geometry Related PDB entries

8SJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.50Å
C1	S1	sing	1.81Å	1.82Å
C2	C7	doub	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C7	C6	sing	1.38Å	1.38Å	Aromatic
C3	C4	doub	1.38Å	1.38Å	Aromatic
S1	C8	sing	1.76Å	1.74Å
C6	C5	doub	1.38Å	1.37Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C5	N1	sing	1.48Å	1.47Å
N1	O1	sing	1.22Å	1.22Å
N1	O2	doub	1.22Å	1.22Å
C8	N3	doub	1.31Å	1.27Å
C8	N2	sing	1.38Å	1.36Å
N3	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.08Å	1.08Å
N2	H8	sing	0.97Å	1.00Å
N2	H9	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	S1	108.3°	109.4°
C1	C2	C7	119.3°	120.0°
C1	C2	C3	121.4°	120.0°
C2	C1	H5	109.8°	109.5°
C2	C1	H6	109.8°	109.5°
C1	S1	C8	119.7°	100.0°
S1	C1	H5	109.8°	109.5°
S1	C1	H6	109.8°	109.5°
C7	C2	C3	119.3°	120.0°
C2	C7	C6	120.0°	120.0°
C2	C7	H4	120.0°	120.0°
C2	C3	C4	119.8°	119.9°
C2	C3	H7	120.1°	120.0°
C7	C6	C5	120.4°	120.0°
C7	C6	H3	119.8°	120.0°
C6	C7	H4	120.0°	120.0°
C3	C4	C5	120.5°	120.0°
C3	C4	H2	119.7°	120.0°
C4	C3	H7	120.1°	120.1°
S1	C8	N3	120.2°	120.0°
S1	C8	N2	119.5°	120.0°
C6	C5	C4	120.0°	120.0°
C6	C5	N1	119.6°	120.0°
C5	C6	H3	119.8°	120.0°
C4	C5	N1	120.4°	120.0°
C5	C4	H2	119.7°	120.0°
C5	N1	O1	119.9°	120.0°
C5	N1	O2	120.4°	120.0°
O1	N1	O2	119.7°	120.0°
N3	C8	N2	120.2°	120.0°
C8	N3	H1	112.0°	120.0°
C8	N2	H8	120.0°	120.0°
C8	N2	H9	120.0°	120.0°
H5	C1	H6	109.5°	109.5°
H8	N2	H9	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	S1	H5	119.8°	120.0°
C2	C1	S1	H6	119.8°	120.0°
C1	C2	C7	C3	179.9°	179.8°
C1	C2	C7	C6	180.0°	180.0°
C1	C2	C3	C4	179.9°	179.7°
C2	C1	S1	C8	63.6°	180.0°
C1	C2	C7	H4	0.0°	0.0°
C2	C1	H5	H6	120.6°	120.0°
C1	C2	C3	H7	0.1°	0.1°
S1	C1	C2	C7	78.3°	90.0°
S1	C1	C2	C3	101.6°	89.8°
C1	S1	C8	N3	10.3°	0.1°
C1	S1	C8	N2	169.6°	180.0°
S1	C1	H5	H6	120.6°	120.0°
C2	C7	C6	H4	180.0°	180.0°
C7	C2	C3	C4	0.2°	0.5°
C2	C7	C6	C5	0.1°	NaN°
C2	C7	C6	H3	179.9°	180.0°
C7	C2	C1	H5	161.9°	150.0°
C7	C2	C1	H6	41.5°	30.0°
C7	C2	C3	H7	179.8°	179.7°
C3	C2	C7	C6	0.1°	0.2°
C2	C3	C4	H7	180.0°	179.8°
C2	C3	C4	C5	0.2°	0.5°
C2	C3	C4	H2	179.8°	179.7°
C3	C2	C7	H4	179.9°	179.8°
C3	C2	C1	H5	18.2°	30.2°
C3	C2	C1	H6	138.6°	150.2°
C7	C6	C5	H3	180.0°	180.0°
C7	C6	C5	C4	0.1°	0.0°
C7	C6	C5	N1	180.0°	179.9°
C3	C4	C5	C6	0.2°	0.2°
C3	C4	C5	H2	180.0°	179.8°
C3	C4	C5	N1	179.9°	179.8°
S1	C8	N3	N2	180.0°	179.9°
S1	C8	N3	H1	180.0°	180.0°
C8	S1	C1	H5	56.3°	60.0°
C8	S1	C1	H6	176.6°	60.0°
S1	C8	N2	H8	180.0°	180.0°
S1	C8	N2	H9	0.0°	0.1°
C6	C5	C4	N1	179.9°	179.9°
C6	C5	N1	O1	2.0°	180.0°
C6	C5	N1	O2	178.2°	0.4°
C6	C5	C4	H2	179.9°	179.9°
C5	C6	C7	H4	180.0°	180.0°
C4	C5	N1	O1	177.9°	0.0°
C4	C5	N1	O2	1.9°	179.7°
C4	C5	C6	H3	179.9°	180.0°
C5	C4	C3	H7	179.8°	179.7°
C5	N1	O1	O2	179.9°	179.6°
N1	C5	C4	H2	0.0°	0.0°
N1	C5	C6	H3	0.0°	0.1°
N3	C8	N2	H8	0.0°	0.1°
N3	C8	N2	H9	180.0°	180.0°
N2	C8	N3	H1	0.0°	0.1°
C8	N2	H8	H9	180.0°	179.9°
H2	C4	C3	H7	0.2°	0.1°
H3	C6	C7	H4	0.0°	0.0°

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