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Summary Geometry Related PDB entries

263

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C14	doub	1.38Å	1.39Å	Aromatic
C4	C7	sing	1.38Å	1.39Å	Aromatic
C14	C5	sing	1.38Å	1.40Å	Aromatic
C14	C13	sing	1.51Å	1.53Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
C6	C11	sing	1.38Å	1.39Å	Aromatic
C11	C7	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.51Å	1.52Å
C13	N1	sing	1.46Å	1.48Å
N1	N2	doub	1.12Å	1.31Å
N2	N3	doub	1.12Å	1.29Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C8	H83	sing	1.09Å	1.10Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C4	C7	119.3°	120.0°
C4	C14	C5	120.0°	120.0°
C4	C14	C13	119.2°	120.0°
C14	C4	H4	120.4°	120.0°
C4	C7	C11	121.0°	120.0°
C4	C7	C8	119.5°	120.0°
C7	C4	H4	120.4°	120.0°
C5	C14	C13	120.8°	120.0°
C14	C5	C6	120.6°	120.0°
C14	C5	H5	119.7°	119.9°
C14	C13	N1	109.5°	109.5°
C14	C13	H131	109.5°	109.5°
C14	C13	H132	109.5°	109.5°
C5	C6	C11	119.3°	120.0°
C6	C5	H5	119.7°	120.0°
C5	C6	H6	120.3°	120.0°
C6	C11	C7	119.8°	120.0°
C11	C6	H6	120.3°	120.0°
C6	C11	H11	120.1°	120.0°
C11	C7	C8	119.6°	120.0°
C7	C11	H11	120.1°	120.0°
C7	C8	H81	109.5°	109.4°
C7	C8	H82	109.5°	109.5°
C7	C8	H83	109.5°	109.5°
C13	N1	N2	119.7°	120.0°
N1	C13	H131	109.5°	109.5°
N1	C13	H132	109.5°	109.5°
N1	N2	N3	178.5°	179.9°
H81	C8	H82	109.4°	109.4°
H81	C8	H83	109.4°	109.5°
H82	C8	H83	109.5°	109.5°
H131	C13	H132	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C4	C7	H4	180.0°	179.8°
C4	C14	C5	C13	179.9°	180.0°
C4	C14	C5	C6	0.3°	0.0°
C14	C4	C7	C11	0.4°	0.1°
C14	C4	C7	C8	179.7°	180.0°
C4	C14	C13	N1	105.8°	90.0°
C4	C14	C5	H5	179.7°	180.0°
C4	C14	C13	H131	14.2°	150.0°
C4	C14	C13	H132	134.2°	30.1°
C7	C4	C14	C5	0.1°	0.0°
C7	C4	C14	C13	179.8°	180.0°
C4	C7	C11	C6	0.7°	0.2°
C4	C7	C11	C8	179.9°	179.9°
C4	C7	C11	H11	179.3°	179.9°
C4	C7	C8	H81	68.5°	90.0°
C4	C7	C8	H82	51.4°	150.0°
C4	C7	C8	H83	171.5°	30.0°
C14	C5	C6	H5	180.0°	179.9°
C14	C5	C6	C11	0.1°	0.1°
C5	C14	C13	N1	74.1°	90.0°
C5	C14	C4	H4	179.9°	179.7°
C14	C5	C6	H6	180.0°	180.0°
C5	C14	C13	H131	165.9°	30.0°
C5	C14	C13	H132	45.9°	150.0°
C13	C14	C5	C6	179.5°	180.0°
C14	C13	N1	H131	120.0°	120.1°
C14	C13	N1	H132	120.0°	120.0°
C14	C13	N1	N2	57.8°	120.0°
C13	C14	C4	H4	0.2°	0.2°
C13	C14	C5	H5	0.5°	0.1°
C14	C13	H131	H132	120.0°	120.0°
C5	C6	C11	H6	180.0°	179.9°
C5	C6	C11	C7	0.4°	0.1°
C5	C6	C11	H11	179.6°	179.9°
C6	C11	C7	H11	180.0°	179.8°
C6	C11	C7	C8	179.4°	179.9°
C11	C6	C5	H5	179.9°	180.0°
C11	C7	C4	H4	179.6°	179.7°
C7	C11	C6	H6	179.6°	179.9°
C11	C7	C8	H81	111.6°	90.0°
C11	C7	C8	H82	128.5°	29.9°
C11	C7	C8	H83	8.4°	149.9°
C8	C7	C4	H4	0.3°	0.2°
C8	C7	C11	H11	0.6°	0.2°
C7	C8	H81	H82	120.0°	120.0°
C7	C8	H81	H83	120.0°	120.0°
C7	C8	H82	H83	120.0°	120.1°
C13	N1	N2	N3	16.3°	30.3°
N1	C13	H131	H132	120.0°	119.9°
N2	N1	C13	H131	177.8°	0.1°
N2	N1	C13	H132	62.3°	120.0°
H5	C5	C6	H6	0.1°	0.0°
H6	C6	C11	H11	0.5°	0.1°
H81	C8	H82	H83	120.0°	120.0°

222415

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