A1ITD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | doub | 1.22Å | 1.22Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.46Å | 1.43Å | |
| C9 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.35Å | |
| C7 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | O2 | sing | 1.36Å | 1.34Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | O3 | sing | 1.36Å | 1.36Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| C4 | C1 | sing | 1.46Å | 30.98Å | |
| C1 | C2 | doub | 1.33Å | 0.00Å | |
| C2 | C3 | sing | 1.51Å | 0.00Å | |
| C1 | H2 | sing | 1.08Å | 0.00Å | |
| C2 | H13 | sing | 1.08Å | 0.00Å | |
| C3 | H14 | sing | 1.09Å | 0.00Å | |
| C3 | H15 | sing | 1.09Å | 0.00Å | |
| C3 | H16 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | C7 | 119.1° | 120.0° |
| O1 | C6 | C5 | 120.7° | 120.0° |
| C10 | C9 | C8 | 120.6° | 119.8° |
| C10 | C9 | C11 | 121.5° | 119.8° |
| C9 | C10 | H5 | 109.5° | 109.5° |
| C9 | C10 | H6 | 109.5° | 109.5° |
| C9 | C10 | H7 | 109.5° | 109.5° |
| C9 | C8 | C7 | 121.9° | 120.1° |
| C8 | C9 | C11 | 117.9° | 120.3° |
| C9 | C8 | H4 | 119.1° | 119.9° |
| C8 | C7 | C6 | 121.7° | 120.1° |
| C8 | C7 | C14 | 119.3° | 119.7° |
| C7 | C8 | H4 | 119.0° | 120.0° |
| C7 | C6 | C5 | 120.3° | 120.0° |
| C6 | C7 | C14 | 119.0° | 120.1° |
| C6 | C5 | C4 | 122.6° | 120.0° |
| C6 | C5 | H3 | 118.7° | 120.0° |
| C9 | C11 | O2 | 120.5° | 119.8° |
| C9 | C11 | C12 | 121.9° | 120.3° |
| C5 | C4 | H1 | 172.3° | 120.0° |
| C4 | C5 | H3 | 118.7° | 120.0° |
| C5 | C4 | C1 | 15.4° | 120.0° |
| C7 | C14 | C12 | 120.4° | 119.6° |
| C7 | C14 | O3 | 120.5° | 120.2° |
| O2 | C11 | C12 | 117.6° | 119.9° |
| C11 | O2 | H11 | 109.5° | 114.0° |
| C11 | C12 | C14 | 118.5° | 119.9° |
| C11 | C12 | C13 | 121.2° | 120.1° |
| C12 | C14 | O3 | 119.0° | 120.2° |
| C14 | C12 | C13 | 120.3° | 120.0° |
| C14 | O3 | H12 | 109.5° | 114.1° |
| C12 | C13 | H8 | 109.5° | 109.4° |
| C12 | C13 | H9 | 109.5° | 109.5° |
| C12 | C13 | H10 | 109.4° | 109.4° |
| H1 | C4 | C1 | 172.3° | 120.0° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H5 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H8 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.4° | 109.5° |
| C4 | C1 | C2 | 90.0° | 120.0° |
| C4 | C1 | H2 | 90.0° | 120.0° |
| C1 | C2 | C3 | 90.0° | 120.0° |
| C2 | C1 | H2 | 90.0° | 120.1° |
| C1 | C2 | H13 | 90.0° | 120.1° |
| C3 | C2 | H13 | 90.0° | 120.0° |
| C2 | C3 | H14 | 90.0° | 109.5° |
| C2 | C3 | H15 | 90.0° | 109.4° |
| C2 | C3 | H16 | 90.0° | 109.5° |
| H14 | C3 | H15 | 90.0° | 109.5° |
| H14 | C3 | H16 | 90.0° | 109.5° |
| H15 | C3 | H16 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C7 | C8 | 66.1° | 180.0° |
| O1 | C6 | C7 | C5 | 178.9° | 180.0° |
| O1 | C6 | C5 | C4 | 2.7° | 0.0° |
| O1 | C6 | C7 | C14 | 112.1° | 0.0° |
| O1 | C6 | C5 | H3 | 177.3° | 180.0° |
| C10 | C9 | C8 | C11 | 178.7° | 180.0° |
| C10 | C9 | C8 | C7 | 179.9° | 180.0° |
| C10 | C9 | C11 | O2 | 0.7° | 0.1° |
| C10 | C9 | C11 | C12 | 179.1° | 180.0° |
| C10 | C9 | C8 | H4 | 0.1° | 0.0° |
| C9 | C10 | H5 | H6 | 120.0° | 120.0° |
| C9 | C10 | H5 | H7 | 120.0° | 120.0° |
| C9 | C10 | H6 | H7 | 120.0° | 120.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C14 | 1.8° | 0.0° |
| C8 | C9 | C11 | O2 | 179.4° | 180.0° |
| C8 | C9 | C11 | C12 | 0.4° | 0.0° |
| C8 | C9 | C10 | H5 | 89.4° | 90.0° |
| C8 | C9 | C10 | H6 | 150.6° | 150.0° |
| C8 | C9 | C10 | H7 | 30.7° | 30.0° |
| C8 | C7 | C6 | C14 | 178.2° | 179.9° |
| C8 | C7 | C6 | C5 | 112.8° | 0.1° |
| C7 | C8 | C9 | C11 | 1.4° | 0.0° |
| C8 | C7 | C14 | C12 | 1.2° | 0.0° |
| C8 | C7 | C14 | O3 | 179.5° | 179.7° |
| C7 | C6 | C5 | C4 | 176.2° | 180.0° |
| C6 | C7 | C14 | C12 | 179.5° | 179.9° |
| C6 | C7 | C14 | O3 | 1.2° | 0.3° |
| C7 | C6 | C5 | H3 | 3.9° | 0.1° |
| C6 | C7 | C8 | H4 | 0.0° | 0.1° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C14 | 69.0° | 180.0° |
| C6 | C5 | C4 | H1 | 2.1° | 0.0° |
| C6 | C5 | C4 | C1 | 177.9° | 179.7° |
| C9 | C11 | O2 | C12 | 179.8° | 179.9° |
| C9 | C11 | C12 | C14 | 0.1° | 0.0° |
| C9 | C11 | C12 | C13 | 179.7° | 179.7° |
| C11 | C9 | C8 | H4 | 178.6° | 180.0° |
| C11 | C9 | C10 | H5 | 89.3° | 90.0° |
| C11 | C9 | C10 | H6 | 30.7° | 30.0° |
| C11 | C9 | C10 | H7 | 150.7° | 150.0° |
| C9 | C11 | O2 | H11 | 180.0° | 90.0° |
| C5 | C4 | H1 | C1 | 179.9° | 179.8° |
| C5 | C4 | C1 | C2 | 90.0° | 180.0° |
| C5 | C4 | C1 | H2 | 90.0° | 0.0° |
| C7 | C14 | C12 | C11 | 0.3° | 0.0° |
| C7 | C14 | C12 | O3 | 179.3° | 179.7° |
| C7 | C14 | C12 | C13 | 179.9° | 179.7° |
| C14 | C7 | C8 | H4 | 178.2° | 180.0° |
| C7 | C14 | O3 | H12 | 180.0° | 89.8° |
| O2 | C11 | C12 | C14 | 179.9° | 180.0° |
| O2 | C11 | C12 | C13 | 0.1° | 0.2° |
| C11 | C12 | C14 | C13 | 179.8° | 179.8° |
| C11 | C12 | C14 | O3 | 179.6° | 179.7° |
| C11 | C12 | C13 | H8 | 89.9° | 90.3° |
| C11 | C12 | C13 | H9 | 150.1° | 29.8° |
| C11 | C12 | C13 | H10 | 30.1° | 149.8° |
| C12 | C11 | O2 | H11 | 0.3° | 90.0° |
| C14 | C12 | C13 | H8 | 89.9° | 90.0° |
| C14 | C12 | C13 | H9 | 30.1° | 150.0° |
| C14 | C12 | C13 | H10 | 150.1° | 30.0° |
| C12 | C14 | O3 | H12 | 0.7° | 89.9° |
| O3 | C14 | C12 | C13 | 0.6° | 0.0° |
| C12 | C13 | H8 | H9 | 120.0° | 120.0° |
| C12 | C13 | H8 | H10 | 120.0° | 119.9° |
| C12 | C13 | H9 | H10 | 120.0° | 120.0° |
| H1 | C4 | C5 | H3 | 177.9° | 180.0° |
| H1 | C4 | C1 | C2 | 90.0° | 0.2° |
| H1 | C4 | C1 | H2 | 90.0° | 179.8° |
| H3 | C5 | C4 | C1 | 2.0° | 0.2° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H8 | C13 | H9 | H10 | 120.0° | 120.1° |
| C4 | C1 | C2 | H2 | 90.0° | 180.0° |
| C4 | C1 | C2 | C3 | 90.0° | 180.0° |
| C4 | C1 | C2 | H13 | 90.0° | 0.0° |
| C1 | C2 | C3 | H13 | 90.0° | 180.0° |
| C1 | C2 | C3 | H14 | 90.0° | 60.0° |
| C1 | C2 | C3 | H15 | 90.0° | 60.0° |
| C1 | C2 | C3 | H16 | 90.0° | 180.0° |
| C3 | C2 | C1 | H2 | 90.0° | 0.0° |
| C2 | C3 | H14 | H15 | 90.0° | 119.9° |
| C2 | C3 | H14 | H16 | 90.0° | 120.1° |
| C2 | C3 | H15 | H16 | 90.0° | 120.0° |
| H2 | C1 | C2 | H13 | 90.0° | 180.0° |
| H13 | C2 | C3 | H14 | 90.0° | 120.0° |
| H13 | C2 | C3 | H15 | 90.0° | 120.0° |
| H13 | C2 | C3 | H16 | 90.0° | 0.0° |
| H14 | C3 | H15 | H16 | 90.0° | 120.0° |
