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Summary Geometry Related PDB entries

AY4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C8	sing	1.35Å	1.36Å
O1	C9	sing	1.36Å	1.37Å
C8	C9	doub	1.39Å	1.39Å	Aromatic
C8	C7	sing	1.38Å	1.37Å	Aromatic
C9	C4	sing	1.40Å	1.41Å	Aromatic
C7	C6	doub	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.48Å	1.47Å
C4	C5	doub	1.39Å	1.40Å	Aromatic
C6	C5	sing	1.38Å	1.37Å	Aromatic
C6	F2	sing	1.35Å	1.36Å
C1	C3	sing	1.41Å	1.38Å	Aromatic
C1	C2	doub	1.35Å	1.38Å	Aromatic
C3	N2	doub	1.32Å	1.35Å	Aromatic
C2	N1	sing	1.35Å	1.33Å	Aromatic
N2	N1	sing	1.40Å	1.35Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C5	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C1	H4	sing	1.08Å	1.08Å
C2	H5	sing	1.08Å	1.08Å
O1	H6	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C8	C9	119.3°	119.9°
F1	C8	C7	118.0°	120.0°
O1	C9	C8	120.6°	120.1°
O1	C9	C4	120.2°	120.1°
C9	O1	H6	109.5°	114.0°
C9	C8	C7	122.6°	120.0°
C8	C9	C4	119.3°	119.8°
C8	C7	C6	116.8°	120.3°
C8	C7	H3	121.6°	119.8°
C9	C4	C3	120.9°	120.1°
C9	C4	C5	118.9°	119.8°
C7	C6	C5	123.6°	120.2°
C7	C6	F2	118.5°	119.9°
C6	C7	H3	121.6°	119.9°
C3	C4	C5	120.3°	120.1°
C4	C3	C1	130.2°	126.0°
C4	C3	N2	123.8°	126.1°
C4	C5	C6	118.9°	119.9°
C4	C5	H2	120.6°	120.0°
C5	C6	F2	117.9°	119.9°
C6	C5	H2	120.6°	120.0°
C3	C1	C2	106.1°	107.8°
C1	C3	N2	106.0°	107.9°
C3	C1	H4	126.9°	126.1°
C1	C2	N1	110.7°	108.0°
C2	C1	H4	126.9°	126.1°
C1	C2	H5	124.7°	126.0°
C3	N2	N1	111.6°	108.1°
C2	N1	N2	105.5°	108.1°
C2	N1	H1	127.3°	125.9°
N1	C2	H5	124.6°	126.0°
N2	N1	H1	127.3°	125.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C8	C9	O1	0.3°	0.5°
F1	C8	C9	C7	179.8°	179.5°
F1	C8	C9	C4	179.9°	180.0°
F1	C8	C7	C6	179.9°	179.8°
F1	C8	C7	H3	0.1°	0.3°
O1	C9	C8	C4	179.6°	179.5°
O1	C9	C8	C7	179.5°	180.0°
O1	C9	C4	C3	0.3°	0.3°
O1	C9	C4	C5	179.9°	180.0°
C9	C8	C7	C6	0.3°	0.3°
C8	C9	C4	C3	179.9°	179.8°
C8	C9	C4	C5	0.3°	0.5°
C9	C8	C7	H3	179.7°	179.8°
C8	C9	O1	H6	180.0°	90.1°
C7	C8	C9	C4	0.1°	0.5°
C8	C7	C6	H3	180.0°	180.0°
C8	C7	C6	C5	0.2°	0.1°
C8	C7	C6	F2	180.0°	180.0°
C9	C4	C3	C5	179.8°	179.8°
C9	C4	C5	C6	0.5°	0.3°
C9	C4	C3	C1	15.5°	179.7°
C9	C4	C3	N2	164.8°	0.2°
C9	C4	C5	H2	179.6°	179.8°
C4	C9	O1	H6	0.4°	89.4°
C7	C6	C5	C4	0.2°	0.1°
C7	C6	C5	F2	179.8°	179.9°
C7	C6	C5	H2	179.8°	180.0°
C3	C4	C5	C6	179.7°	180.0°
C4	C3	C1	N2	179.7°	179.9°
C4	C3	C1	C2	179.9°	179.9°
C4	C3	N2	N1	180.0°	179.8°
C3	C4	C5	H2	0.2°	0.0°
C4	C3	C1	H4	0.1°	0.0°
C4	C5	C6	H2	180.0°	179.9°
C4	C5	C6	F2	179.6°	180.0°
C5	C4	C3	C1	164.7°	0.0°
C5	C4	C3	N2	15.0°	180.0°
C5	C6	C7	H3	179.8°	180.0°
F2	C6	C5	H2	0.4°	0.1°
F2	C6	C7	H3	0.0°	0.1°
C3	C1	C2	H4	180.0°	179.9°
C3	C1	C2	N1	0.1°	0.1°
C1	C3	N2	N1	0.3°	0.2°
C3	C1	C2	H5	179.9°	179.9°
C2	C1	C3	N2	0.3°	0.0°
C1	C2	N1	H5	180.0°	180.0°
C1	C2	N1	N2	0.1°	0.2°
C1	C2	N1	H1	179.9°	180.0°
C3	N2	N1	C2	0.3°	0.3°
C3	N2	N1	H1	179.7°	180.0°
N2	C3	C1	H4	179.7°	179.9°
C2	N1	N2	H1	180.0°	179.8°
N1	C2	C1	H4	179.9°	179.7°
N2	N1	C2	H5	179.9°	179.8°
H1	N1	C2	H5	0.1°	0.0°
H4	C1	C2	H5	0.1°	0.3°

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