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Summary Geometry Related PDB entries

AEF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C7	sing	1.53Å	1.54Å
C4	C1	sing	1.51Å	1.51Å
C5	C8	doub	1.39Å	1.40Å	Aromatic
C5	C2	sing	1.38Å	1.40Å	Aromatic
C6	C8	sing	1.39Å	1.40Å	Aromatic
C6	C3	doub	1.38Å	1.39Å	Aromatic
C7	N9	sing	1.47Å	1.48Å
C8	O10	sing	1.36Å	1.38Å
C3	C1	sing	1.38Å	1.39Å	Aromatic
C2	C1	doub	1.38Å	1.40Å	Aromatic
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
O10	HO10	sing	0.97Å	0.95Å
C3	H3	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
N9	HN9	sing	1.01Å	1.00Å
N9	HN9A	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C4	C1	110.4°	109.4°
C4	C7	N9	112.1°	109.4°
C7	C4	H4	109.1°	109.5°
C7	C4	H4A	108.9°	109.5°
C4	C7	H7	108.6°	109.4°
C4	C7	H7A	108.0°	109.5°
C4	C1	C3	119.6°	119.9°
C4	C1	C2	121.0°	120.0°
C1	C4	H4	109.2°	109.5°
C1	C4	H4A	109.0°	109.4°
C8	C5	C2	119.0°	119.9°
C5	C8	C6	120.9°	119.9°
C5	C8	O10	120.1°	120.1°
C8	C5	H5	120.5°	120.0°
C5	C2	C1	120.6°	120.1°
C2	C5	H5	120.5°	120.1°
C5	C2	H2	119.7°	119.9°
C8	C6	C3	119.4°	119.9°
C6	C8	O10	119.0°	120.1°
C8	C6	H6	120.3°	120.0°
C6	C3	C1	120.7°	120.1°
C3	C6	H6	120.3°	120.1°
C6	C3	H3	119.7°	119.9°
N9	C7	H7	108.6°	109.5°
N9	C7	H7A	108.0°	109.5°
C7	N9	HN9	109.5°	111.0°
C7	N9	HN9A	109.5°	111.0°
C8	O10	HO10	109.5°	114.0°
C3	C1	C2	119.5°	120.1°
C1	C3	H3	119.7°	120.0°
C1	C2	H2	119.7°	120.0°
H4	C4	H4A	110.2°	109.5°
H7	C7	H7A	111.5°	109.5°
HN9	N9	HN9A	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C4	C1	H4	120.0°	120.0°
C7	C4	C1	H4A	119.6°	119.9°
C4	C7	N9	H7	120.0°	119.9°
C4	C7	N9	H7A	118.9°	120.0°
C7	C4	C1	C3	53.8°	90.0°
C7	C4	C1	C2	126.3°	90.0°
C7	C4	H4	H4A	119.6°	120.0°
C4	C7	H7	H7A	118.9°	120.0°
C4	C7	N9	HN9	19.9°	56.1°
C4	C7	N9	HN9A	100.1°	180.0°
C4	C1	C2	C5	179.8°	180.0°
C4	C1	C3	C6	179.9°	180.0°
C1	C4	C7	N9	172.7°	180.0°
C4	C1	C3	C2	179.9°	179.9°
C1	C4	H4	H4A	119.6°	120.0°
C1	C4	C7	H7	52.7°	60.0°
C1	C4	C7	H7A	68.5°	60.0°
C4	C1	C3	H3	0.1°	0.0°
C4	C1	C2	H2	0.2°	0.1°
C8	C5	C2	H5	180.0°	179.7°
C5	C8	C6	O10	179.8°	180.0°
C5	C8	C6	C3	0.0°	0.0°
C8	C5	C2	C1	0.3°	0.0°
C5	C8	C6	H6	180.0°	180.0°
C5	C8	O10	HO10	108.4°	90.0°
C8	C5	C2	H2	179.7°	180.0°
C2	C5	C8	C6	0.1°	0.0°
C2	C5	C8	O10	180.0°	180.0°
C5	C2	C1	C3	0.4°	0.0°
C5	C2	C1	H2	180.0°	179.9°
C8	C6	C3	H6	180.0°	180.0°
C8	C6	C3	C1	0.1°	0.0°
C6	C8	C5	H5	179.9°	179.7°
C6	C8	O10	HO10	71.4°	90.0°
C8	C6	C3	H3	179.9°	180.0°
C3	C6	C8	O10	179.8°	180.0°
C6	C3	C1	H3	180.0°	180.0°
C6	C3	C1	C2	0.2°	0.0°
N9	C7	C4	H4	52.7°	60.0°
N9	C7	C4	H4A	67.7°	60.1°
N9	C7	H7	H7A	118.9°	120.0°
C7	N9	HN9	HN9A	120.0°	123.9°
O10	C8	C5	H5	0.1°	0.3°
O10	C8	C6	H6	0.2°	0.0°
C3	C1	C4	H4	173.8°	30.0°
C3	C1	C4	H4A	65.8°	150.0°
C1	C3	C6	H6	180.0°	180.0°
C3	C1	C2	H2	179.6°	180.0°
C2	C1	C4	H4	6.4°	150.0°
C2	C1	C4	H4A	114.0°	29.9°
C1	C2	C5	H5	179.7°	179.7°
C2	C1	C3	H3	179.7°	180.0°
H4	C4	C7	H7	67.3°	60.0°
H4	C4	C7	H7A	171.5°	180.0°
H4A	C4	C7	H7	172.3°	180.0°
H4A	C4	C7	H7A	51.1°	59.9°
H5	C5	C2	H2	0.3°	0.2°
H6	C6	C3	H3	0.1°	0.0°
H7	C7	N9	HN9	139.9°	63.9°
H7	C7	N9	HN9A	19.9°	60.0°
H7A	C7	N9	HN9	99.0°	176.1°
H7A	C7	N9	HN9A	141.0°	60.0°

222415

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