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Summary Geometry Related PDB entries

KX3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N12	C11	sing	1.47Å	1.49Å
N1	C2	doub	1.31Å	1.34Å	Aromatic
N1	C9	sing	1.34Å	1.36Å	Aromatic
C11	C7	sing	1.51Å	1.52Å
C8	C9	doub	1.41Å	1.39Å	Aromatic
C8	C7	sing	1.36Å	1.39Å	Aromatic
C2	C3	sing	1.40Å	1.40Å	Aromatic
C9	C10	sing	1.42Å	1.39Å	Aromatic
C7	C6	doub	1.39Å	1.40Å	Aromatic
C3	N4	doub	1.31Å	1.35Å	Aromatic
C10	N4	sing	1.34Å	1.35Å	Aromatic
C10	C5	doub	1.41Å	1.40Å	Aromatic
C6	C5	sing	1.36Å	1.40Å	Aromatic
C5	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.09Å	1.10Å
C11	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.08Å	1.08Å
C2	H7	sing	1.08Å	1.08Å
N12	H8	sing	1.01Å	1.00Å
N12	H9	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N12	C11	C7	111.9°	109.5°
N12	C11	H4	108.9°	109.5°
N12	C11	H5	108.9°	109.5°
C11	N12	H8	109.5°	111.0°
C11	N12	H9	109.5°	111.0°
C2	N1	C9	120.7°	119.7°
N1	C2	C3	118.7°	120.7°
N1	C2	H7	120.6°	119.6°
N1	C9	C8	120.2°	121.2°
N1	C9	C10	120.5°	119.6°
C11	C7	C8	118.7°	119.5°
C11	C7	C6	121.6°	119.5°
C7	C11	H4	108.8°	109.5°
C7	C11	H5	108.8°	109.5°
C9	C8	C7	121.2°	119.8°
C8	C9	C10	119.3°	119.3°
C9	C8	H3	119.4°	120.1°
C8	C7	C6	119.7°	120.9°
C7	C8	H3	119.4°	120.1°
C2	C3	N4	120.9°	120.7°
C2	C3	H6	119.6°	119.7°
C3	C2	H7	120.7°	119.7°
C9	C10	N4	118.7°	119.6°
C9	C10	C5	120.3°	119.4°
C7	C6	C5	119.4°	121.0°
C7	C6	H2	120.3°	119.5°
C3	N4	C10	120.5°	119.7°
N4	C3	H6	119.5°	119.6°
N4	C10	C5	121.0°	121.1°
C10	C5	C6	120.0°	119.7°
C10	C5	H1	120.0°	120.1°
C6	C5	H1	120.0°	120.2°
C5	C6	H2	120.3°	119.5°
H4	C11	H5	109.5°	109.4°
H8	N12	H9	109.4°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N12	C11	C7	H4	120.4°	120.0°
N12	C11	C7	H5	120.4°	120.0°
N12	C11	C7	C8	100.1°	90.1°
N12	C11	C7	C6	78.8°	90.0°
N12	C11	H4	H5	118.9°	120.0°
C11	N12	H8	H9	120.0°	124.0°
C2	N1	C9	C8	180.0°	179.9°
N1	C2	C3	H7	180.0°	179.9°
C2	N1	C9	C10	0.4°	0.0°
N1	C2	C3	N4	0.6°	0.1°
N1	C2	C3	H6	179.4°	179.9°
N1	C9	C8	C10	179.6°	180.0°
N1	C9	C8	C7	179.8°	179.9°
C9	N1	C2	C3	0.7°	0.0°
N1	C9	C10	N4	0.1°	0.1°
N1	C9	C10	C5	179.6°	180.0°
N1	C9	C8	H3	0.2°	0.1°
C9	N1	C2	H7	179.2°	180.0°
C11	C7	C8	C9	179.5°	180.0°
C11	C7	C8	C6	178.9°	179.9°
C11	C7	C6	C5	179.4°	180.0°
C11	C7	C6	H2	0.6°	0.0°
C11	C7	C8	H3	0.5°	0.0°
C7	C11	H4	H5	118.9°	120.0°
C7	C11	N12	H8	180.0°	56.0°
C7	C11	N12	H9	60.0°	180.0°
C9	C8	C7	H3	180.0°	180.0°
C9	C8	C7	C6	0.6°	0.1°
C8	C9	C10	N4	179.5°	180.0°
C8	C9	C10	C5	0.0°	0.1°
C7	C8	C9	C10	0.3°	0.0°
C8	C7	C6	C5	1.7°	0.1°
C8	C7	C6	H2	178.3°	179.9°
C8	C7	C11	H4	139.6°	29.9°
C8	C7	C11	H5	20.3°	149.9°
C2	C3	N4	H6	180.0°	179.8°
C2	C3	N4	C10	0.1°	0.2°
C9	C10	N4	C3	0.2°	0.2°
C9	C10	N4	C5	179.5°	179.9°
C9	C10	C5	C6	1.1°	0.1°
C9	C10	C5	H1	178.9°	179.9°
C10	C9	C8	H3	179.7°	180.0°
C7	C6	C5	C10	2.0°	0.0°
C7	C6	C5	H2	180.0°	180.0°
C7	C6	C5	H1	178.0°	180.0°
C6	C7	C8	H3	179.4°	179.9°
C6	C7	C11	H4	41.5°	150.0°
C6	C7	C11	H5	160.8°	30.0°
C3	N4	C10	C5	179.7°	180.0°
N4	C3	C2	H7	179.4°	179.9°
N4	C10	C5	C6	179.4°	180.0°
N4	C10	C5	H1	0.6°	0.0°
C10	N4	C3	H6	179.9°	179.9°
C10	C5	C6	H1	180.0°	180.0°
C10	C5	C6	H2	178.1°	180.0°
H1	C5	C6	H2	2.0°	0.0°
H4	C11	N12	H8	59.7°	64.0°
H4	C11	N12	H9	60.3°	60.0°
H5	C11	N12	H8	59.6°	176.1°
H5	C11	N12	H9	179.6°	59.9°
H6	C3	C2	H7	0.6°	0.1°

222415

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