Q8V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.55Å | |
| N1 | C9 | trip | 1.14Å | 1.13Å | |
| C9 | C8 | sing | 1.43Å | 1.53Å | |
| C7 | C8 | doub | 1.39Å | 1.36Å | |
| C7 | N2 | sing | 1.37Å | 1.50Å | |
| C8 | C10 | sing | 1.46Å | 1.54Å | |
| C10 | O2 | sing | 1.35Å | 1.40Å | |
| C10 | O1 | doub | 1.22Å | 1.18Å | |
| O2 | C11 | sing | 1.43Å | 1.40Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C3 | C5 | 120.0° | 120.3° |
| C3 | C1 | C2 | 120.0° | 120.1° |
| C3 | C1 | H1 | 120.0° | 119.9° |
| C1 | C3 | H8 | 120.0° | 119.8° |
| C3 | C5 | C6 | 120.0° | 120.2° |
| C5 | C3 | H8 | 120.0° | 119.9° |
| C3 | C5 | H9 | 120.0° | 119.9° |
| C1 | C2 | C4 | 120.1° | 119.9° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| C1 | C2 | H7 | 120.0° | 120.0° |
| C5 | C6 | C4 | 120.1° | 119.8° |
| C6 | C5 | H9 | 120.0° | 119.9° |
| C5 | C6 | H10 | 120.0° | 120.1° |
| C2 | C4 | C6 | 119.8° | 119.7° |
| C2 | C4 | C7 | 120.4° | 120.2° |
| C4 | C2 | H7 | 119.9° | 120.1° |
| C6 | C4 | C7 | 119.8° | 120.2° |
| C4 | C6 | H10 | 119.9° | 120.0° |
| C4 | C7 | C8 | 120.7° | 120.0° |
| C4 | C7 | N2 | 119.2° | 120.0° |
| N1 | C9 | C8 | 179.7° | 180.0° |
| C9 | C8 | C7 | 120.5° | 120.0° |
| C9 | C8 | C10 | 118.8° | 120.0° |
| C8 | C7 | N2 | 120.1° | 120.0° |
| C7 | C8 | C10 | 120.7° | 120.0° |
| C7 | N2 | H11 | 109.5° | 120.0° |
| C7 | N2 | H12 | 109.5° | 120.0° |
| C8 | C10 | O2 | 119.1° | 120.0° |
| C8 | C10 | O1 | 120.6° | 120.0° |
| O2 | C10 | O1 | 119.6° | 120.0° |
| C10 | O2 | C11 | 114.1° | 117.0° |
| O2 | C11 | C12 | 109.8° | 109.5° |
| O2 | C11 | H2 | 109.4° | 109.5° |
| O2 | C11 | H3 | 109.4° | 109.4° |
| C12 | C11 | H2 | 109.4° | 109.5° |
| C12 | C11 | H3 | 109.4° | 109.5° |
| C11 | C12 | H4 | 109.5° | 109.5° |
| C11 | C12 | H5 | 109.5° | 109.5° |
| C11 | C12 | H6 | 109.5° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.4° |
| H4 | C12 | H5 | 109.4° | 109.4° |
| H4 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H11 | N2 | H12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C3 | C5 | H8 | 180.0° | 180.0° |
| C3 | C1 | C2 | H1 | 180.0° | 179.6° |
| C1 | C3 | C5 | C6 | 0.4° | 0.5° |
| C3 | C1 | C2 | C4 | 1.1° | 0.3° |
| C3 | C1 | C2 | H7 | 178.9° | 179.7° |
| C1 | C3 | C5 | H9 | 179.5° | 180.0° |
| C5 | C3 | C1 | C2 | 0.4° | 0.0° |
| C3 | C5 | C6 | H9 | 180.0° | 179.5° |
| C3 | C5 | C6 | C4 | 1.2° | 0.9° |
| C5 | C3 | C1 | H1 | 179.6° | 179.7° |
| C3 | C5 | C6 | H10 | 178.8° | 180.0° |
| C1 | C2 | C4 | H7 | 180.0° | 180.0° |
| C1 | C2 | C4 | C6 | 1.9° | 0.0° |
| C1 | C2 | C4 | C7 | 179.4° | 179.9° |
| C2 | C1 | C3 | H8 | 179.6° | 179.9° |
| C5 | C6 | C4 | C2 | 1.9° | 0.6° |
| C5 | C6 | C4 | H10 | 180.0° | 179.2° |
| C5 | C6 | C4 | C7 | 179.4° | 179.5° |
| C6 | C5 | C3 | H8 | 179.5° | 179.5° |
| C2 | C4 | C6 | C7 | 177.5° | 179.9° |
| C2 | C4 | C7 | C8 | 42.7° | 48.0° |
| C2 | C4 | C7 | N2 | 134.7° | 132.1° |
| C4 | C2 | C1 | H1 | 178.9° | 179.9° |
| C2 | C4 | C6 | H10 | 178.1° | 179.8° |
| C6 | C4 | C7 | C8 | 139.8° | 132.1° |
| C6 | C4 | C7 | N2 | 42.7° | 47.8° |
| C6 | C4 | C2 | H7 | 178.1° | 180.0° |
| C4 | C6 | C5 | H9 | 178.8° | 179.7° |
| C4 | C7 | C8 | C9 | 1.8° | 6.5° |
| C4 | C7 | C8 | N2 | 177.5° | 180.0° |
| C4 | C7 | C8 | C10 | 175.7° | 173.5° |
| C7 | C4 | C2 | H7 | 0.7° | 0.1° |
| C7 | C4 | C6 | H10 | 0.6° | 0.3° |
| C4 | C7 | N2 | H11 | 180.0° | 6.1° |
| C4 | C7 | N2 | H12 | 60.0° | 173.9° |
| N1 | C9 | C8 | C7 | 120.3° | 66.0° |
| N1 | C9 | C8 | C10 | 57.3° | 114.0° |
| C9 | C8 | C7 | C10 | 177.6° | 180.0° |
| C9 | C8 | C7 | N2 | 179.3° | 173.5° |
| C9 | C8 | C10 | O2 | 4.9° | 5.4° |
| C9 | C8 | C10 | O1 | 175.1° | 174.5° |
| C7 | C8 | C10 | O2 | 177.5° | 174.6° |
| C7 | C8 | C10 | O1 | 7.3° | 5.4° |
| C8 | C7 | N2 | H11 | 2.5° | 173.9° |
| C8 | C7 | N2 | H12 | 117.5° | 6.2° |
| N2 | C7 | C8 | C10 | 1.7° | 6.5° |
| C7 | N2 | H11 | H12 | 120.0° | 180.0° |
| C8 | C10 | O2 | O1 | 170.3° | 180.0° |
| C8 | C10 | O2 | C11 | 179.2° | 180.0° |
| C10 | O2 | C11 | C12 | 156.9° | 180.0° |
| C10 | O2 | C11 | H2 | 36.9° | 59.9° |
| C10 | O2 | C11 | H3 | 83.0° | 60.0° |
| O1 | C10 | O2 | C11 | 10.5° | 0.1° |
| O2 | C11 | C12 | H2 | 120.0° | 120.0° |
| O2 | C11 | C12 | H3 | 120.0° | 120.0° |
| O2 | C11 | H2 | H3 | 119.9° | 119.9° |
| O2 | C11 | C12 | H4 | 180.0° | 60.0° |
| O2 | C11 | C12 | H5 | 60.0° | 60.0° |
| O2 | C11 | C12 | H6 | 60.0° | 180.0° |
| C12 | C11 | H2 | H3 | 119.9° | 120.0° |
| C11 | C12 | H4 | H5 | 120.0° | 120.0° |
| C11 | C12 | H4 | H6 | 120.0° | 120.1° |
| C11 | C12 | H5 | H6 | 120.0° | 120.1° |
| H1 | C1 | C2 | H7 | 1.1° | 0.1° |
| H1 | C1 | C3 | H8 | 0.4° | 0.3° |
| H2 | C11 | C12 | H4 | 60.0° | 60.1° |
| H2 | C11 | C12 | H5 | 180.0° | 180.0° |
| H2 | C11 | C12 | H6 | 60.0° | 60.0° |
| H3 | C11 | C12 | H4 | 59.9° | 180.0° |
| H3 | C11 | C12 | H5 | 60.0° | 60.0° |
| H3 | C11 | C12 | H6 | 180.0° | 60.0° |
| H4 | C12 | H5 | H6 | 120.0° | 119.9° |
| H8 | C3 | C5 | H9 | 0.5° | 0.0° |
| H9 | C5 | C6 | H10 | 1.2° | 0.5° |
