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Summary Geometry Related PDB entries

K42

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	N11	sing	1.47Å	1.49Å
C8	C7	sing	1.53Å	1.52Å
C7	O8	sing	1.43Å	1.44Å
O8	C4	sing	1.36Å	1.37Å
C4	C3	doub	1.39Å	1.40Å	Aromatic
C4	C5	sing	1.39Å	1.40Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.40Å	Aromatic
C2	C1	doub	1.39Å	1.39Å	Aromatic
C6	C1	sing	1.39Å	1.40Å	Aromatic
C1	O1	sing	1.36Å	1.36Å
C8	H1	sing	1.09Å	1.10Å
C8	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.08Å	1.08Å
C2	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
O1	H6	sing	0.97Å	0.95Å
C3	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
N11	H10	sing	1.01Å	1.00Å
N11	H11	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N11	C8	C7	111.1°	109.5°
N11	C8	H1	109.1°	109.4°
N11	C8	H2	109.1°	109.5°
C8	N11	H10	109.5°	111.0°
C8	N11	H11	109.5°	111.0°
C8	C7	O8	111.6°	109.4°
C7	C8	H1	109.1°	109.4°
C7	C8	H2	109.1°	109.5°
C8	C7	H8	108.9°	109.5°
C8	C7	H9	108.9°	109.5°
C7	O8	C4	119.7°	117.0°
O8	C7	H8	109.0°	109.5°
O8	C7	H9	108.9°	109.4°
O8	C4	C3	119.6°	120.0°
O8	C4	C5	120.6°	120.0°
C3	C4	C5	119.7°	120.0°
C4	C3	C2	120.1°	120.0°
C4	C3	H7	119.9°	120.0°
C4	C5	C6	120.1°	120.1°
C4	C5	H3	119.9°	120.0°
C3	C2	C1	120.1°	120.0°
C3	C2	H4	120.0°	120.0°
C2	C3	H7	119.9°	120.0°
C5	C6	C1	119.9°	119.9°
C6	C5	H3	120.0°	120.0°
C5	C6	H5	120.1°	120.0°
C2	C1	C6	120.1°	120.0°
C2	C1	O1	118.8°	120.0°
C1	C2	H4	119.9°	120.0°
C6	C1	O1	121.1°	120.0°
C1	C6	H5	120.0°	120.0°
C1	O1	H6	109.5°	114.0°
H1	C8	H2	109.5°	109.5°
H8	C7	H9	109.5°	109.5°
H10	N11	H11	109.4°	110.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N11	C8	C7	H1	120.3°	119.9°
N11	C8	C7	H2	120.3°	120.0°
N11	C8	C7	O8	33.3°	65.0°
N11	C8	H1	H2	119.3°	120.0°
N11	C8	C7	H8	153.7°	175.0°
N11	C8	C7	H9	87.0°	54.9°
C8	N11	H10	H11	120.0°	123.9°
C8	C7	O8	H8	120.3°	120.0°
C8	C7	O8	H9	120.3°	120.0°
C8	C7	O8	C4	154.1°	180.0°
C7	C8	H1	H2	119.2°	120.0°
C8	C7	H8	H9	119.0°	120.1°
C7	C8	N11	H10	180.0°	180.0°
C7	C8	N11	H11	60.0°	56.1°
C7	O8	C4	C3	40.1°	180.0°
C7	O8	C4	C5	139.6°	0.0°
O8	C7	C8	H1	86.9°	175.0°
O8	C7	C8	H2	153.6°	55.0°
O8	C7	H8	H9	119.0°	120.0°
O8	C4	C3	C5	179.7°	179.9°
O8	C4	C3	C2	179.7°	179.4°
O8	C4	C5	C6	179.8°	180.0°
O8	C4	C5	H3	0.3°	0.3°
O8	C4	C3	H7	0.3°	0.1°
C4	O8	C7	H8	33.8°	60.0°
C4	O8	C7	H9	85.6°	60.0°
C4	C3	C2	H7	180.0°	179.5°
C3	C4	C5	C6	0.0°	0.0°
C4	C3	C2	C1	0.0°	0.8°
C3	C4	C5	H3	180.0°	179.8°
C4	C3	C2	H4	179.9°	179.8°
C5	C4	C3	C2	0.1°	0.5°
C4	C5	C6	H3	180.0°	179.7°
C4	C5	C6	C1	0.1°	0.3°
C4	C5	C6	H5	179.9°	179.7°
C5	C4	C3	H7	179.9°	180.0°
C3	C2	C1	H4	180.0°	179.4°
C3	C2	C1	C6	0.1°	0.5°
C3	C2	C1	O1	179.9°	180.0°
C5	C6	C1	C2	0.2°	0.0°
C5	C6	C1	H5	180.0°	180.0°
C5	C6	C1	O1	179.8°	179.5°
C2	C1	C6	O1	179.9°	179.4°
C2	C1	C6	H5	179.8°	180.0°
C2	C1	O1	H6	180.0°	90.0°
C1	C2	C3	H7	180.0°	179.7°
C1	C6	C5	H3	179.9°	180.0°
C6	C1	C2	H4	179.9°	180.0°
C6	C1	O1	H6	0.0°	90.6°
O1	C1	C2	H4	0.1°	0.6°
O1	C1	C6	H5	0.2°	0.6°
H1	C8	C7	H8	33.4°	55.0°
H1	C8	C7	H9	152.7°	65.0°
H1	C8	N11	H10	59.7°	60.1°
H1	C8	N11	H11	60.2°	176.0°
H2	C8	C7	H8	86.1°	65.0°
H2	C8	C7	H9	33.3°	175.0°
H2	C8	N11	H10	59.8°	60.0°
H2	C8	N11	H11	179.7°	63.9°
H3	C5	C6	H5	0.1°	0.1°
H4	C2	C3	H7	0.1°	0.3°

225158

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