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Summary Geometry Related PDB entries

A98

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C6	sing	1.45Å	1.44Å
O2	C5	sing	1.35Å	1.34Å
N3	C5	sing	1.35Å	1.36Å
N3	C4	sing	1.39Å	1.38Å
C5	O1	doub	1.22Å	1.21Å
N2	C4	doub	1.29Å	1.33Å	Aromatic
N2	N1	sing	1.38Å	1.44Å	Aromatic
C4	S2	sing	1.76Å	1.71Å	Aromatic
N1	C3	doub	1.30Å	1.33Å	Aromatic
S2	C3	sing	1.76Å	1.71Å	Aromatic
C3	S1	sing	1.76Å	1.74Å
C2	S1	sing	1.81Å	1.81Å
C2	C1	sing	1.53Å	1.51Å
C6	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
N3	H9	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	O2	C5	115.7°	117.0°
O2	C6	H1	109.5°	109.5°
O2	C6	H2	109.5°	109.5°
O2	C6	H3	109.5°	109.5°
O2	C5	N3	108.6°	120.0°
O2	C5	O1	125.5°	120.0°
C5	N3	C4	123.5°	120.0°
N3	C5	O1	125.9°	120.0°
C5	N3	H9	118.2°	120.0°
N3	C4	N2	126.0°	125.4°
N3	C4	S2	124.7°	125.3°
C4	N3	H9	118.2°	120.1°
C4	N2	N1	113.6°	115.6°
N2	C4	S2	109.3°	109.3°
N2	N1	C3	113.5°	115.6°
C4	S2	C3	94.0°	90.4°
N1	C3	S2	109.7°	109.2°
N1	C3	S1	133.3°	125.4°
S2	C3	S1	117.0°	125.4°
C3	S1	C2	101.4°	103.0°
S1	C2	C1	107.8°	109.5°
S1	C2	H4	109.9°	109.5°
S1	C2	H5	109.9°	109.5°
C1	C2	H4	109.9°	109.4°
C1	C2	H5	109.9°	109.5°
C2	C1	H6	109.5°	109.5°
C2	C1	H7	109.5°	109.4°
C2	C1	H8	109.5°	109.5°
H1	C6	H2	109.5°	109.5°
H1	C6	H3	109.5°	109.4°
H2	C6	H3	109.4°	109.5°
H4	C2	H5	109.5°	109.5°
H6	C1	H7	109.5°	109.4°
H6	C1	H8	109.5°	109.5°
H7	C1	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	O2	C5	N3	173.8°	180.0°
C6	O2	C5	O1	5.1°	0.0°
O2	C6	H1	H2	120.0°	120.1°
O2	C6	H1	H3	120.0°	120.0°
O2	C6	H2	H3	120.0°	120.0°
O2	C5	N3	O1	179.0°	180.0°
O2	C5	N3	C4	168.4°	180.0°
C5	O2	C6	H1	180.0°	60.0°
C5	O2	C6	H2	60.0°	60.0°
C5	O2	C6	H3	60.0°	180.0°
O2	C5	N3	H9	11.6°	0.1°
C5	N3	C4	H9	180.0°	179.9°
C5	N3	C4	N2	175.9°	0.3°
C5	N3	C4	S2	5.0°	180.0°
C4	N3	C5	O1	10.6°	0.0°
N3	C4	N2	S2	179.2°	179.8°
N3	C4	N2	N1	179.9°	179.8°
N3	C4	S2	C3	179.5°	179.7°
O1	C5	N3	H9	169.4°	179.9°
C4	N2	N1	C3	0.9°	0.0°
N2	C4	S2	C3	0.3°	0.0°
N2	C4	N3	H9	4.1°	179.8°
N1	N2	C4	S2	0.7°	0.0°
N2	N1	C3	S2	0.6°	0.0°
N2	N1	C3	S1	179.6°	180.0°
C4	S2	C3	N1	0.2°	0.0°
C4	S2	C3	S1	179.4°	180.0°
S2	C4	N3	H9	175.0°	0.0°
N1	C3	S2	S1	179.2°	180.0°
N1	C3	S1	C2	18.5°	0.0°
S2	C3	S1	C2	160.5°	180.0°
C3	S1	C2	C1	170.0°	180.0°
C3	S1	C2	H4	70.2°	60.0°
C3	S1	C2	H5	50.3°	60.0°
S1	C2	C1	H4	119.7°	120.0°
S1	C2	C1	H5	119.8°	120.1°
S1	C2	H4	H5	120.7°	120.1°
S1	C2	C1	H6	180.0°	59.9°
S1	C2	C1	H7	60.0°	60.0°
S1	C2	C1	H8	60.0°	180.0°
C1	C2	H4	H5	120.8°	119.9°
C2	C1	H6	H7	120.0°	119.9°
C2	C1	H6	H8	120.0°	120.0°
C2	C1	H7	H8	120.0°	120.0°
H1	C6	H2	H3	120.0°	119.9°
H4	C2	C1	H6	60.3°	60.1°
H4	C2	C1	H7	179.7°	180.0°
H4	C2	C1	H8	59.7°	60.0°
H5	C2	C1	H6	60.2°	NaN°
H5	C2	C1	H7	59.8°	60.1°
H5	C2	C1	H8	179.7°	59.9°
H6	C1	H7	H8	120.0°	120.0°

223166

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