VU2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N2 | sing | 1.47Å | 1.49Å | |
C1 | C8 | sing | 1.53Å | 1.53Å | |
C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
C2 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C9 | C10 | sing | 1.51Å | 1.51Å | |
C9 | O1 | sing | 1.43Å | 1.43Å | |
C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C13 | CL | sing | 1.74Å | 1.79Å | |
C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | C8 | sing | 1.51Å | 1.48Å | |
O1 | C8 | sing | 1.43Å | 1.43Å | |
C1 | H11C | sing | 1.09Å | 1.10Å | |
C1 | H12C | sing | 1.09Å | 1.10Å | |
N2 | H21N | sing | 1.01Å | 1.00Å | |
N2 | H22N | sing | 1.01Å | 1.00Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C9 | H91C | sing | 1.09Å | 1.10Å | |
C9 | H92C | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | C1 | C8 | 112.0° | 109.5° |
N2 | C1 | H11C | 108.6° | 109.4° |
N2 | C1 | H12C | 108.1° | 109.5° |
C1 | N2 | H21N | 109.5° | 111.0° |
C1 | N2 | H22N | 109.5° | 111.0° |
C1 | C8 | C5 | 110.4° | 109.5° |
C1 | C8 | O1 | 111.2° | 109.5° |
C8 | C1 | H11C | 108.6° | 109.5° |
C8 | C1 | H12C | 108.0° | 109.5° |
C1 | C8 | H8 | 108.1° | 109.5° |
C3 | C2 | C7 | 120.2° | 120.0° |
C2 | C3 | C4 | 119.7° | 120.0° |
C3 | C2 | H2 | 119.9° | 120.0° |
C2 | C3 | H3 | 120.2° | 119.9° |
C2 | C7 | C6 | 120.0° | 120.0° |
C7 | C2 | H2 | 119.9° | 120.0° |
C2 | C7 | H7 | 120.0° | 120.0° |
C3 | C4 | C5 | 120.2° | 120.0° |
C4 | C3 | H3 | 120.2° | 120.0° |
C3 | C4 | H4 | 119.9° | 120.0° |
C7 | C6 | C5 | 119.8° | 120.1° |
C6 | C7 | H7 | 120.0° | 120.1° |
C7 | C6 | H6 | 120.1° | 120.0° |
C10 | C9 | O1 | 109.0° | 109.5° |
C9 | C10 | C11 | 120.1° | 120.0° |
C9 | C10 | C15 | 119.7° | 120.0° |
C10 | C9 | H91C | 109.7° | 109.5° |
C10 | C9 | H92C | 109.7° | 109.4° |
C9 | O1 | C8 | 113.8° | 114.0° |
O1 | C9 | H91C | 109.6° | 109.5° |
O1 | C9 | H92C | 109.7° | 109.5° |
C11 | C10 | C15 | 120.1° | 120.0° |
C10 | C11 | C12 | 119.9° | 120.0° |
C10 | C11 | H11 | 120.1° | 120.1° |
C10 | C15 | C14 | 120.1° | 120.0° |
C10 | C15 | H15 | 120.0° | 120.0° |
C11 | C12 | C13 | 120.1° | 120.0° |
C12 | C11 | H11 | 120.1° | 120.0° |
C11 | C12 | H12 | 120.0° | 120.0° |
C12 | C13 | C14 | 120.1° | 120.0° |
C12 | C13 | CL | 120.0° | 120.0° |
C13 | C12 | H12 | 120.0° | 120.0° |
C14 | C13 | CL | 119.9° | 120.0° |
C13 | C14 | C15 | 119.8° | 120.0° |
C13 | C14 | H14 | 120.1° | 120.0° |
C14 | C15 | H15 | 120.0° | 120.0° |
C15 | C14 | H14 | 120.1° | 120.0° |
C4 | C5 | C6 | 120.1° | 119.9° |
C4 | C5 | C8 | 120.3° | 120.0° |
C5 | C4 | H4 | 119.9° | 120.0° |
C6 | C5 | C8 | 119.6° | 120.0° |
C5 | C6 | H6 | 120.1° | 119.9° |
C5 | C8 | O1 | 110.8° | 109.5° |
C5 | C8 | H8 | 108.5° | 109.4° |
O1 | C8 | H8 | 107.7° | 109.5° |
H11C | C1 | H12C | 111.5° | 109.4° |
H21N | N2 | H22N | 109.5° | 111.0° |
H91C | C9 | H92C | 109.1° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C1 | C8 | H11C | 120.0° | 120.0° |
N2 | C1 | C8 | H12C | 118.9° | 120.0° |
N2 | C1 | C8 | C5 | 84.5° | 175.0° |
N2 | C1 | C8 | O1 | 38.9° | 65.0° |
N2 | C1 | H11C | H12C | 119.0° | 120.0° |
C1 | N2 | H21N | H22N | 120.0° | 124.0° |
N2 | C1 | C8 | H8 | 157.0° | 55.1° |
C1 | C8 | O1 | C9 | 165.6° | 90.0° |
C1 | C8 | C5 | C4 | 68.3° | 100.0° |
C1 | C8 | C5 | C6 | 114.5° | 80.0° |
C1 | C8 | C5 | O1 | 123.6° | 120.0° |
C1 | C8 | C5 | H8 | 118.3° | 120.0° |
C1 | C8 | O1 | H8 | 118.2° | 120.0° |
C8 | C1 | H11C | H12C | 118.9° | 120.0° |
C8 | C1 | N2 | H21N | 12.5° | 56.0° |
C8 | C1 | N2 | H22N | 132.5° | 180.0° |
C3 | C2 | C7 | H2 | 180.0° | 179.8° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C3 | C2 | C7 | C6 | 0.4° | 0.1° |
C2 | C3 | C4 | C5 | 0.5° | 0.1° |
C3 | C2 | C7 | H7 | 179.6° | 180.0° |
C2 | C3 | C4 | H4 | 179.5° | 179.9° |
C7 | C2 | C3 | C4 | 0.4° | 0.1° |
C2 | C7 | C6 | H7 | 180.0° | 179.9° |
C2 | C7 | C6 | C5 | 0.5° | 0.0° |
C7 | C2 | C3 | H3 | 179.6° | 180.0° |
C2 | C7 | C6 | H6 | 179.5° | 180.0° |
C3 | C4 | C5 | H4 | 180.0° | 179.8° |
C3 | C4 | C5 | C6 | 1.4° | 0.0° |
C3 | C4 | C5 | C8 | 178.5° | 179.9° |
C4 | C3 | C2 | H2 | 179.6° | 179.7° |
C7 | C6 | C5 | C4 | 1.4° | 0.0° |
C7 | C6 | C5 | H6 | 180.0° | 180.0° |
C7 | C6 | C5 | C8 | 178.5° | 180.0° |
C6 | C7 | C2 | H2 | 179.6° | 179.7° |
C10 | C9 | O1 | H91C | 120.0° | 120.0° |
C10 | C9 | O1 | H92C | 120.2° | 120.0° |
C9 | C10 | C11 | C15 | 177.3° | 179.8° |
C9 | C10 | C11 | C12 | 178.6° | 180.0° |
C9 | C10 | C15 | C14 | 178.6° | 179.7° |
C10 | C9 | O1 | C8 | 99.6° | 180.0° |
C10 | C9 | H91C | H92C | 120.2° | 120.0° |
C9 | C10 | C11 | H11 | 1.3° | 0.0° |
C9 | C10 | C15 | H15 | 1.5° | 0.1° |
O1 | C9 | C10 | C11 | 60.7° | 89.9° |
O1 | C9 | C10 | C15 | 116.6° | 90.2° |
C9 | O1 | C8 | C5 | 71.1° | 150.0° |
C9 | O1 | C8 | H8 | 47.4° | 30.0° |
O1 | C9 | H91C | H92C | 120.1° | 120.0° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.6° | 0.0° |
C11 | C10 | C15 | C14 | 1.3° | 0.5° |
C11 | C10 | C9 | H91C | 59.3° | 150.0° |
C11 | C10 | C9 | H92C | 179.1° | 30.1° |
C11 | C10 | C15 | H15 | 178.8° | 179.7° |
C10 | C11 | C12 | H12 | 179.3° | 180.0° |
C15 | C10 | C11 | C12 | 1.3° | 0.2° |
C10 | C15 | C14 | C13 | 0.5° | 0.4° |
C10 | C15 | C14 | H15 | 180.0° | 179.8° |
C15 | C10 | C9 | H91C | 123.4° | 29.8° |
C15 | C10 | C9 | H92C | 3.5° | 149.8° |
C15 | C10 | C11 | H11 | 178.6° | 179.8° |
C10 | C15 | C14 | H14 | 179.5° | 179.7° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.1° | 0.0° |
C11 | C12 | C13 | CL | 180.0° | 180.0° |
C12 | C13 | C14 | CL | 179.9° | 180.0° |
C12 | C13 | C14 | C15 | 0.2° | 0.2° |
C13 | C12 | C11 | H11 | 179.3° | 180.0° |
C12 | C13 | C14 | H14 | 179.8° | 180.0° |
C13 | C14 | C15 | H14 | 180.0° | 179.8° |
C13 | C14 | C15 | H15 | 179.6° | 179.7° |
C14 | C13 | C12 | H12 | 179.9° | 180.0° |
CL | C13 | C14 | C15 | 179.9° | 179.8° |
CL | C13 | C12 | H12 | 0.0° | 0.0° |
CL | C13 | C14 | H14 | 0.1° | 0.0° |
C4 | C5 | C6 | C8 | 177.1° | 180.0° |
C4 | C5 | C8 | O1 | 55.3° | 140.0° |
C4 | C5 | C8 | H8 | 173.4° | 20.0° |
C5 | C4 | C3 | H3 | 179.5° | 180.0° |
C4 | C5 | C6 | H6 | 178.6° | 180.0° |
C6 | C5 | C8 | O1 | 121.8° | 40.0° |
C6 | C5 | C8 | H8 | 3.7° | 160.0° |
C5 | C6 | C7 | H7 | 179.5° | 179.9° |
C6 | C5 | C4 | H4 | 178.6° | 179.9° |
C5 | C8 | O1 | H8 | 118.5° | 120.0° |
C5 | C8 | C1 | H11C | 35.5° | 65.0° |
C5 | C8 | C1 | H12C | 156.6° | 55.0° |
C8 | C5 | C4 | H4 | 1.5° | 0.1° |
C8 | C5 | C6 | H6 | 1.5° | 0.1° |
O1 | C8 | C1 | H11C | 158.9° | 55.0° |
O1 | C8 | C1 | H12C | 80.0° | 175.0° |
C8 | O1 | C9 | H91C | 140.4° | 60.0° |
C8 | O1 | C9 | H92C | 20.6° | 60.0° |
H11C | C1 | N2 | H21N | 132.5° | 176.1° |
H11C | C1 | N2 | H22N | 107.5° | 60.0° |
H11C | C1 | C8 | H8 | 83.0° | 175.0° |
H12C | C1 | N2 | H21N | 106.4° | 64.0° |
H12C | C1 | N2 | H22N | 13.6° | 59.9° |
H12C | C1 | C8 | H8 | 38.0° | 65.0° |
H2 | C2 | C3 | H3 | 0.4° | 0.2° |
H2 | C2 | C7 | H7 | 0.4° | 0.2° |
H3 | C3 | C4 | H4 | 0.5° | 0.1° |
H7 | C7 | C6 | H6 | 0.5° | 0.0° |
H11 | C11 | C12 | H12 | 0.7° | 0.0° |
H15 | C15 | C14 | H14 | 0.5° | 0.1° |