QUB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.31Å | 1.38Å | |
| C12 | C11 | sing | 1.51Å | 1.38Å | |
| O1 | C11 | sing | 1.43Å | 1.42Å | |
| O1 | N2 | sing | 1.42Å | 1.34Å | |
| N2 | C10 | doub | 1.29Å | 1.31Å | |
| C10 | C1 | sing | 1.48Å | 1.37Å | |
| C6 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | C5 | doub | 1.42Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.42Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | N1 | doub | 1.34Å | 1.34Å | Aromatic |
| C3 | N1 | sing | 1.31Å | 1.31Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.3° | 120.0° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C13 | H14 | 120.0° | 120.0° |
| C12 | C13 | H15 | 120.0° | 120.0° |
| C12 | C11 | O1 | 108.8° | 109.4° |
| C12 | C11 | H10 | 109.6° | 109.4° |
| C12 | C11 | H11 | 109.6° | 109.5° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C11 | O1 | N2 | 107.5° | 114.0° |
| O1 | C11 | H10 | 109.7° | 109.4° |
| O1 | C11 | H11 | 109.7° | 109.5° |
| O1 | N2 | C10 | 122.9° | 120.0° |
| N2 | C10 | C1 | 111.4° | 120.0° |
| N2 | C10 | H7 | 124.3° | 120.0° |
| C10 | C1 | C5 | 121.3° | 121.1° |
| C10 | C1 | C2 | 119.0° | 121.1° |
| C1 | C10 | H7 | 124.3° | 120.0° |
| C7 | C6 | C5 | 120.1° | 119.6° |
| C6 | C7 | C8 | 119.7° | 120.8° |
| C7 | C6 | H1 | 119.9° | 120.2° |
| C6 | C7 | H2 | 120.2° | 119.6° |
| C6 | C5 | C1 | 120.7° | 121.3° |
| C6 | C5 | C4 | 120.7° | 119.8° |
| C5 | C6 | H1 | 119.9° | 120.2° |
| C7 | C8 | C9 | 119.8° | 121.0° |
| C8 | C7 | H2 | 120.1° | 119.6° |
| C7 | C8 | H3 | 120.1° | 119.5° |
| C5 | C1 | C2 | 119.7° | 117.8° |
| C1 | C5 | C4 | 118.5° | 118.9° |
| C1 | C2 | C3 | 119.3° | 119.6° |
| C1 | C2 | H6 | 120.3° | 120.2° |
| C5 | C4 | C9 | 119.0° | 119.0° |
| C5 | C4 | N1 | 120.8° | 120.0° |
| C8 | C9 | C4 | 120.6° | 119.7° |
| C9 | C8 | H3 | 120.1° | 119.5° |
| C8 | C9 | H4 | 119.7° | 120.2° |
| C2 | C3 | N1 | 119.6° | 121.9° |
| C2 | C3 | H5 | 120.2° | 119.1° |
| C3 | C2 | H6 | 120.3° | 120.2° |
| C9 | C4 | N1 | 120.2° | 121.0° |
| C4 | C9 | H4 | 119.7° | 120.1° |
| C4 | N1 | C3 | 122.1° | 121.9° |
| N1 | C3 | H5 | 120.2° | 119.1° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H14 | C13 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | O1 | 94.2° | 135.0° |
| C13 | C12 | C11 | H10 | 25.7° | 15.1° |
| C13 | C12 | C11 | H11 | 145.9° | 105.0° |
| C12 | C13 | H14 | H15 | 180.0° | 179.9° |
| C12 | C11 | O1 | H10 | 119.9° | 119.9° |
| C12 | C11 | O1 | H11 | 119.9° | 120.0° |
| C12 | C11 | O1 | N2 | 113.6° | 180.0° |
| C12 | C11 | H10 | H11 | 120.3° | 120.1° |
| C11 | C12 | C13 | H14 | 180.0° | 0.1° |
| C11 | C12 | C13 | H15 | 0.0° | 180.0° |
| C11 | O1 | N2 | C10 | 167.2° | 180.0° |
| O1 | C11 | H10 | H11 | 120.4° | 120.0° |
| O1 | C11 | C12 | H12 | 85.9° | 45.1° |
| O1 | N2 | C10 | C1 | 179.8° | 180.0° |
| O1 | N2 | C10 | H7 | 0.3° | 0.1° |
| N2 | O1 | C11 | H10 | 6.3° | 60.0° |
| N2 | O1 | C11 | H11 | 126.5° | 60.0° |
| N2 | C10 | C1 | H7 | 180.0° | 180.0° |
| N2 | C10 | C1 | C5 | 132.4° | 5.9° |
| N2 | C10 | C1 | C2 | 45.3° | 174.5° |
| C10 | C1 | C5 | C6 | 1.0° | 0.3° |
| C10 | C1 | C5 | C2 | 177.7° | 179.6° |
| C10 | C1 | C5 | C4 | 178.7° | 180.0° |
| C10 | C1 | C2 | C3 | 179.2° | 180.0° |
| C10 | C1 | C2 | H6 | 0.8° | 0.1° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C1 | 179.2° | 179.8° |
| C7 | C6 | C5 | C4 | 1.1° | 0.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.1° |
| C6 | C7 | C8 | H3 | 179.5° | 180.0° |
| C5 | C6 | C7 | C8 | 1.1° | 0.0° |
| C6 | C5 | C1 | C4 | 179.7° | 179.7° |
| C6 | C5 | C1 | C2 | 178.6° | 179.9° |
| C6 | C5 | C4 | C9 | 0.4° | 0.1° |
| C6 | C5 | C4 | N1 | 179.6° | 179.9° |
| C5 | C6 | C7 | H2 | 178.9° | 180.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 0.2° | 0.1° |
| C8 | C7 | C6 | H1 | 178.9° | 180.0° |
| C7 | C8 | C9 | H4 | 179.8° | 180.0° |
| C5 | C1 | C2 | C3 | 1.5° | 0.4° |
| C1 | C5 | C4 | C9 | 179.9° | 179.8° |
| C1 | C5 | C4 | N1 | 0.1° | 0.2° |
| C1 | C5 | C6 | H1 | 0.7° | 0.3° |
| C5 | C1 | C2 | H6 | 178.5° | 179.8° |
| C5 | C1 | C10 | H7 | 47.6° | 174.1° |
| C2 | C1 | C5 | C4 | 1.1° | 0.4° |
| C1 | C2 | C3 | H6 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 0.9° | 0.2° |
| C1 | C2 | C3 | H5 | 179.1° | 179.8° |
| C2 | C1 | C10 | H7 | 134.7° | 5.5° |
| C5 | C4 | C9 | C8 | 0.3° | 0.1° |
| C5 | C4 | C9 | N1 | 180.0° | 180.0° |
| C5 | C4 | N1 | C3 | 0.5° | 0.0° |
| C4 | C5 | C6 | H1 | 179.0° | 180.0° |
| C5 | C4 | C9 | H4 | 179.7° | 179.9° |
| C8 | C9 | C4 | H4 | 180.0° | 179.9° |
| C8 | C9 | C4 | N1 | 179.7° | 179.9° |
| C9 | C8 | C7 | H2 | 179.5° | 180.0° |
| C2 | C3 | N1 | C4 | 0.0° | 0.0° |
| C2 | C3 | N1 | H5 | 180.0° | 180.0° |
| C9 | C4 | N1 | C3 | 179.5° | 180.0° |
| C4 | C9 | C8 | H3 | 179.8° | 180.0° |
| N1 | C4 | C9 | H4 | 0.3° | 0.0° |
| C4 | N1 | C3 | H5 | 180.0° | 180.0° |
| N1 | C3 | C2 | H6 | 179.0° | 180.0° |
| H1 | C6 | C7 | H2 | 1.1° | 0.1° |
| H2 | C7 | C8 | H3 | 0.5° | 0.1° |
| H3 | C8 | C9 | H4 | 0.2° | 0.1° |
| H5 | C3 | C2 | H6 | 1.0° | 0.0° |
| H10 | C11 | C12 | H12 | 154.2° | 165.0° |
| H11 | C11 | C12 | H12 | 34.1° | 74.9° |
| H12 | C12 | C13 | H14 | 0.0° | 180.0° |
| H12 | C12 | C13 | H15 | 180.0° | 0.1° |
