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Summary Geometry Related PDB entries

LUU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C8	sing	1.46Å	1.43Å	Aromatic
C7	C6	doub	1.34Å	1.36Å	Aromatic
C9	C8	doub	1.40Å	1.41Å	Aromatic
C9	C2	sing	1.37Å	1.39Å	Aromatic
C8	C5	sing	1.41Å	1.41Å	Aromatic
C6	N2	sing	1.37Å	1.37Å	Aromatic
N1	C1	sing	1.47Å	1.47Å
C1	C2	sing	1.51Å	1.52Å
C2	C3	doub	1.39Å	1.41Å	Aromatic
N2	C5	sing	1.38Å	1.37Å	Aromatic
C5	C4	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C7	H9	sing	1.08Å	1.08Å
C3	H5	sing	1.08Å	1.08Å
C4	H6	sing	1.08Å	1.08Å
C6	H8	sing	1.08Å	1.08Å
C1	H4	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C9	H10	sing	1.08Å	1.08Å
N1	H11	sing	1.01Å	1.00Å
N1	H2	sing	1.01Å	1.00Å
N2	H7	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C7	C6	107.1°	107.0°
C7	C8	C9	134.3°	134.0°
C7	C8	C5	106.3°	106.1°
C8	C7	H9	126.5°	126.5°
C7	C6	N2	110.0°	110.0°
C6	C7	H9	126.5°	126.5°
C7	C6	H8	125.0°	125.0°
C8	C9	C2	119.4°	119.7°
C9	C8	C5	119.4°	119.9°
C8	C9	H10	120.3°	120.1°
C9	C2	C1	120.5°	119.7°
C9	C2	C3	119.3°	120.5°
C2	C9	H10	120.3°	120.1°
C8	C5	N2	107.7°	107.1°
C8	C5	C4	121.7°	119.4°
C6	N2	C5	108.8°	109.8°
N2	C6	H8	125.0°	125.0°
C6	N2	H7	125.6°	125.1°
N1	C1	C2	114.7°	109.5°
N1	C1	H4	108.2°	109.4°
N1	C1	H3	108.2°	109.5°
C1	N1	H11	109.5°	111.0°
C1	N1	H2	109.5°	111.0°
C1	C2	C3	120.2°	119.7°
C2	C1	H4	108.1°	109.4°
C2	C1	H3	108.2°	109.5°
C2	C3	C4	122.5°	120.7°
C2	C3	H5	118.7°	119.7°
N2	C5	C4	130.6°	133.5°
C5	N2	H7	125.6°	125.0°
C5	C4	C3	117.7°	119.8°
C5	C4	H6	121.2°	120.2°
C4	C3	H5	118.8°	119.7°
C3	C4	H6	121.1°	120.1°
H4	C1	H3	109.5°	109.5°
H11	N1	H2	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C7	C6	H9	180.0°	179.7°
C7	C8	C9	C5	179.7°	180.0°
C7	C8	C9	C2	179.8°	180.0°
C8	C7	C6	N2	0.3°	0.0°
C7	C8	C5	N2	0.1°	0.0°
C7	C8	C5	C4	179.9°	180.0°
C8	C7	C6	H8	179.6°	180.0°
C7	C8	C9	H10	0.3°	0.0°
C6	C7	C8	C9	179.8°	180.0°
C6	C7	C8	C5	0.1°	0.0°
C7	C6	N2	H8	180.0°	180.0°
C7	C6	N2	C5	0.4°	0.0°
C7	C6	N2	H7	179.6°	180.0°
C8	C9	C2	H10	180.0°	180.0°
C8	C9	C2	C1	179.8°	180.0°
C8	C9	C2	C3	0.2°	0.0°
C9	C8	C5	N2	179.6°	180.0°
C9	C8	C5	C4	0.1°	0.1°
C9	C8	C7	H9	0.2°	0.3°
C2	C9	C8	C5	0.1°	0.0°
C9	C2	C1	N1	91.4°	89.9°
C9	C2	C1	C3	179.6°	180.0°
C9	C2	C3	C4	0.4°	0.0°
C9	C2	C3	H5	179.6°	179.9°
C9	C2	C1	H4	147.9°	30.0°
C9	C2	C1	H3	29.4°	150.0°
C8	C5	N2	C6	0.3°	0.0°
C8	C5	N2	C4	179.8°	179.9°
C8	C5	C4	C3	0.3°	0.1°
C5	C8	C7	H9	179.9°	179.7°
C8	C5	C4	H6	179.7°	179.9°
C5	C8	C9	H10	179.9°	180.0°
C8	C5	N2	H7	179.7°	179.9°
C6	N2	C5	H7	180.0°	179.9°
C6	N2	C5	C4	179.9°	179.9°
N2	C6	C7	H9	179.7°	179.7°
N1	C1	C2	H4	120.8°	119.9°
N1	C1	C2	H3	120.8°	120.1°
N1	C1	C2	C3	88.2°	90.0°
N1	C1	H4	H3	117.6°	120.1°
C1	N1	H11	H2	120.0°	124.0°
C1	C2	C3	C4	180.0°	179.9°
C1	C2	C3	H5	0.0°	0.0°
C2	C1	H4	H3	117.6°	120.0°
C1	C2	C9	H10	0.2°	0.0°
C2	C1	N1	H11	180.0°	56.0°
C2	C1	N1	H2	60.0°	180.0°
C2	C3	C4	C5	0.4°	0.1°
C2	C3	C4	H5	180.0°	179.9°
C2	C3	C4	H6	179.6°	180.0°
C3	C2	C1	H4	32.5°	150.1°
C3	C2	C1	H3	151.0°	30.1°
C3	C2	C9	H10	179.8°	180.0°
N2	C5	C4	C3	179.4°	180.0°
N2	C5	C4	H6	0.6°	0.0°
C5	N2	C6	H8	179.5°	180.0°
C5	C4	C3	H6	180.0°	179.9°
C5	C4	C3	H5	179.6°	180.0°
C4	C5	N2	H7	0.1°	0.0°
H9	C7	C6	H8	0.3°	0.3°
H5	C3	C4	H6	0.4°	0.1°
H8	C6	N2	H7	0.5°	0.1°
H4	C1	N1	H11	59.2°	63.9°
H4	C1	N1	H2	60.8°	60.1°
H3	C1	N1	H11	59.2°	176.1°
H3	C1	N1	H2	179.2°	60.0°

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