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Summary Geometry Related PDB entries

JSO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C6	sing	1.51Å	1.50Å
C6	N5	doub	1.32Å	1.32Å	Aromatic
C6	C7	sing	1.39Å	1.45Å	Aromatic
N5	C4A	sing	1.33Å	1.36Å	Aromatic
O4	C4	doub	1.22Å	1.22Å
C7	N8	doub	1.32Å	1.31Å	Aromatic
C4A	C4	sing	1.47Å	1.46Å
C4A	C8A	doub	1.41Å	1.41Å	Aromatic
C4	N3	sing	1.35Å	1.37Å
N8	C8A	sing	1.33Å	1.36Å	Aromatic
C8A	N1	sing	1.35Å	1.37Å
N3	C2	sing	1.36Å	1.37Å
N1	C2	doub	1.31Å	1.32Å
C2	N2	sing	1.37Å	1.34Å
C9	H1	sing	1.09Å	1.10Å
C9	H2	sing	1.09Å	1.10Å
C9	H3	sing	1.09Å	1.10Å
N3	H4	sing	0.97Å	1.00Å
N2	H5	sing	0.97Å	1.00Å
N2	H6	sing	0.97Å	1.00Å
C7	H7	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C6	N5	115.9°	119.7°
C9	C6	C7	123.2°	119.7°
C6	C9	H1	109.5°	109.5°
C6	C9	H2	109.5°	109.4°
C6	C9	H3	109.5°	109.5°
N5	C6	C7	120.9°	120.5°
C6	N5	C4A	117.2°	119.6°
C6	C7	N8	122.4°	120.7°
C6	C7	H7	118.8°	119.7°
N5	C4A	C4	120.7°	121.7°
N5	C4A	C8A	121.4°	120.2°
O4	C4	C4A	123.8°	121.3°
O4	C4	N3	119.5°	121.3°
C7	N8	C8A	116.7°	119.7°
N8	C7	H7	118.8°	119.7°
C4	C4A	C8A	117.9°	118.1°
C4A	C4	N3	116.6°	117.4°
C4A	C8A	N8	121.4°	119.3°
C4A	C8A	N1	121.2°	119.2°
C4	N3	C2	122.3°	120.4°
C4	N3	H4	118.8°	119.8°
N8	C8A	N1	117.4°	121.5°
C8A	N1	C2	119.9°	121.7°
N3	C2	N1	122.0°	123.1°
N3	C2	N2	117.9°	118.5°
C2	N3	H4	118.8°	119.8°
N1	C2	N2	120.0°	118.4°
C2	N2	H5	120.0°	119.9°
C2	N2	H6	120.0°	120.1°
H1	C9	H2	109.5°	109.5°
H1	C9	H3	109.4°	109.5°
H2	C9	H3	109.5°	109.5°
H5	N2	H6	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C6	N5	C7	179.1°	179.7°
C9	C6	N5	C4A	179.8°	180.0°
C9	C6	C7	N8	179.3°	179.7°
C6	C9	H1	H2	120.0°	119.9°
C6	C9	H1	H3	120.0°	120.0°
C6	C9	H2	H3	120.0°	120.0°
C9	C6	C7	H7	0.6°	0.1°
N5	C6	C7	N8	0.4°	0.5°
C6	N5	C4A	C4	179.5°	180.0°
C6	N5	C4A	C8A	0.8°	0.0°
N5	C6	C9	H1	0.0°	90.0°
N5	C6	C9	H2	120.0°	150.0°
N5	C6	C9	H3	120.0°	30.0°
N5	C6	C7	H7	179.6°	179.8°
C7	C6	N5	C4A	0.7°	0.3°
C6	C7	N8	H7	180.0°	179.7°
C6	C7	N8	C8A	0.0°	0.5°
C7	C6	C9	H1	179.0°	90.3°
C7	C6	C9	H2	61.0°	29.7°
C7	C6	C9	H3	59.0°	149.7°
N5	C4A	C4	O4	0.4°	0.1°
N5	C4A	C4	C8A	179.7°	180.0°
N5	C4A	C4	N3	180.0°	180.0°
N5	C4A	C8A	N8	0.4°	0.0°
N5	C4A	C8A	N1	179.9°	180.0°
O4	C4	C4A	N3	179.7°	179.9°
O4	C4	C4A	C8A	179.3°	179.9°
O4	C4	N3	C2	179.4°	180.0°
O4	C4	N3	H4	0.6°	0.1°
C7	N8	C8A	C4A	0.0°	0.3°
C7	N8	C8A	N1	179.5°	179.8°
C4	C4A	C8A	N8	179.9°	180.0°
C4	C4A	C8A	N1	0.4°	0.0°
C4A	C4	N3	C2	0.3°	0.0°
C4A	C4	N3	H4	179.7°	180.0°
C8A	C4A	C4	N3	0.3°	0.0°
C4A	C8A	N8	N1	179.5°	179.9°
C4A	C8A	N1	C2	0.4°	0.1°
C4	N3	C2	H4	180.0°	180.0°
C4	N3	C2	N1	0.3°	0.1°
C4	N3	C2	N2	179.7°	180.0°
N8	C8A	N1	C2	179.9°	179.9°
C8A	N8	C7	H7	180.0°	179.8°
C8A	N1	C2	N3	0.3°	0.0°
C8A	N1	C2	N2	179.8°	179.9°
N3	C2	N1	N2	179.4°	179.9°
N3	C2	N2	H5	179.5°	0.0°
N3	C2	N2	H6	0.5°	180.0°
N1	C2	N3	H4	179.7°	180.0°
N1	C2	N2	H5	0.0°	179.9°
N1	C2	N2	H6	180.0°	0.0°
N2	C2	N3	H4	0.3°	0.0°
C2	N2	H5	H6	180.0°	179.9°
H1	C9	H2	H3	120.0°	120.0°

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