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Summary Geometry Related PDB entries

ADK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N9	C4	doub	1.32Å	1.38Å	Aromatic
N9	C8	sing	1.33Å	1.36Å	Aromatic
C4	N3	sing	1.37Å	1.34Å	Aromatic
C4	C5	sing	1.41Å	1.37Å	Aromatic
N3	C2	sing	1.34Å	1.31Å	Aromatic
N3	C3A	sing	1.47Å	1.47Å
C2	N1	doub	1.31Å	1.33Å	Aromatic
C2	HC2	sing	1.08Å	1.08Å
N1	C6	sing	1.34Å	1.35Å	Aromatic
C6	N6	sing	1.37Å	1.33Å
C6	C5	doub	1.40Å	1.41Å	Aromatic
N6	HN61	sing	0.97Å	1.01Å
N6	HN62	sing	0.97Å	1.01Å
C5	N7	sing	1.34Å	1.39Å	Aromatic
N7	C8	doub	1.32Å	1.29Å	Aromatic
C8	H8	sing	1.08Å	1.09Å
C3A	H3A1	sing	1.09Å	1.09Å
C3A	H3A2	sing	1.09Å	1.09Å
C3A	H3A3	sing	1.09Å	1.09Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	N9	C8	102.9°	108.7°
N9	C4	N3	127.0°	135.1°
N9	C4	C5	107.0°	106.5°
N9	C8	N7	117.7°	110.1°
N9	C8	H8	121.2°	124.9°
N3	C4	C5	126.0°	118.4°
C4	N3	C2	113.1°	119.8°
C4	N3	C3A	124.2°	120.1°
C4	C5	C6	116.5°	118.4°
C4	C5	N7	110.6°	106.4°
C2	N3	C3A	122.7°	120.1°
N3	C2	N1	126.9°	122.4°
N3	C2	HC2	116.3°	118.8°
N3	C3A	H3A1	112.9°	109.4°
N3	C3A	H3A2	112.8°	109.5°
N3	C3A	H3A3	112.2°	109.5°
N1	C2	HC2	116.8°	118.8°
C2	N1	C6	120.1°	121.9°
N1	C6	N6	119.0°	120.4°
N1	C6	C5	117.5°	119.1°
N6	C6	C5	123.5°	120.4°
C6	N6	HN61	120.2°	120.0°
C6	N6	HN62	119.9°	120.0°
C6	C5	N7	132.9°	135.2°
HN61	N6	HN62	119.9°	120.0°
C5	N7	C8	101.8°	108.2°
N7	C8	H8	121.2°	125.0°
H3A1	C3A	H3A2	106.3°	109.5°
H3A1	C3A	H3A3	106.1°	109.5°
H3A2	C3A	H3A3	106.1°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N9	C4	N3	C5	179.6°	179.3°
N9	C4	N3	C2	180.0°	179.7°
N9	C4	N3	C3A	0.4°	0.5°
N9	C4	C5	C6	180.0°	179.9°
N9	C4	C5	N7	0.3°	0.3°
C4	N9	C8	N7	0.0°	0.2°
C4	N9	C8	H8	179.7°	179.9°
C8	N9	C4	N3	179.9°	179.6°
C8	N9	C4	C5	0.2°	0.3°
N9	C8	N7	C5	0.1°	0.0°
N9	C8	N7	H8	179.7°	179.9°
C4	N3	C2	C3A	179.6°	179.8°
C4	N3	C2	N1	0.4°	0.2°
C4	N3	C2	HC2	179.7°	179.8°
N3	C4	C5	C6	0.2°	0.4°
N3	C4	C5	N7	180.0°	179.8°
C4	N3	C3A	H3A1	67.9°	179.8°
C4	N3	C3A	H3A2	52.5°	60.2°
C4	N3	C3A	H3A3	172.3°	59.8°
C5	C4	N3	C2	0.4°	0.4°
C5	C4	N3	C3A	180.0°	179.8°
C4	C5	C6	N1	0.1°	0.2°
C4	C5	C6	N6	179.0°	179.8°
C4	C5	C6	N7	179.7°	179.8°
C4	C5	N7	C8	0.2°	0.2°
N3	C2	N1	HC2	179.9°	180.0°
N3	C2	N1	C6	0.3°	0.0°
C2	N3	C3A	H3A1	111.7°	0.0°
C2	N3	C3A	H3A2	127.9°	120.0°
C2	N3	C3A	H3A3	8.1°	120.0°
C3A	N3	C2	N1	180.0°	180.0°
C3A	N3	C2	HC2	0.1°	0.0°
N3	C3A	H3A1	H3A2	124.1°	120.0°
N3	C3A	H3A1	H3A3	123.3°	120.0°
N3	C3A	H3A2	H3A3	123.2°	120.0°
C2	N1	C6	N6	179.0°	180.0°
C2	N1	C6	C5	0.2°	0.0°
HC2	C2	N1	C6	179.8°	180.0°
N1	C6	N6	C5	179.1°	180.0°
N1	C6	N6	HN61	179.0°	0.0°
N1	C6	N6	HN62	0.5°	180.0°
N1	C6	C5	N7	179.8°	180.0°
C6	N6	HN61	HN62	179.5°	180.0°
N6	C6	C5	N7	0.7°	0.0°
C5	C6	N6	HN61	0.1°	180.0°
C5	C6	N6	HN62	179.6°	0.0°
C6	C5	N7	C8	180.0°	180.0°
C5	N7	C8	H8	179.6°	179.9°
H3A1	C3A	H3A2	H3A3	112.6°	120.1°

246704

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