2T2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | trip | 1.17Å | 1.19Å | |
| C15 | C13 | sing | 1.43Å | 1.44Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | N7 | sing | 1.47Å | 1.47Å | |
| N7 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| N7 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.34Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C22 | sing | 1.46Å | 1.47Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C22 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C2 | sing | 1.51Å | 1.51Å | |
| O1 | C2 | doub | 1.21Å | 1.33Å | |
| C21 | C20 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | O3 | sing | 1.34Å | 1.21Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.05Å | 1.06Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 120.0° | 119.9° |
| C12 | C11 | C10 | 121.6° | 120.2° |
| C11 | C12 | H13 | 120.0° | 120.1° |
| C12 | C11 | H14 | 119.2° | 120.0° |
| C12 | C13 | C15 | 121.0° | 120.1° |
| C12 | C13 | C14 | 119.9° | 119.7° |
| C13 | C12 | H13 | 120.0° | 120.1° |
| C11 | C10 | C9 | 119.6° | 120.3° |
| C10 | C11 | H14 | 119.2° | 119.9° |
| C11 | C10 | H15 | 120.2° | 119.9° |
| C16 | C15 | C13 | 174.0° | 179.9° |
| C15 | C16 | H12 | 180.0° | 179.9° |
| C15 | C13 | C14 | 119.1° | 120.2° |
| C13 | C14 | C9 | 119.3° | 119.9° |
| C13 | C14 | H11 | 120.4° | 120.1° |
| C10 | C9 | C14 | 119.6° | 120.1° |
| C10 | C9 | C8 | 119.3° | 119.9° |
| C9 | C10 | H15 | 120.2° | 119.9° |
| C14 | C9 | C8 | 121.1° | 119.9° |
| C9 | C14 | H11 | 120.3° | 120.0° |
| C9 | C8 | N7 | 116.9° | 109.5° |
| C9 | C8 | H9 | 107.6° | 109.5° |
| C9 | C8 | H10 | 107.6° | 109.5° |
| C8 | N7 | C6 | 127.6° | 125.0° |
| C8 | N7 | C17 | 122.6° | 125.1° |
| N7 | C8 | H9 | 107.6° | 109.5° |
| N7 | C8 | H10 | 107.6° | 109.5° |
| C6 | N7 | C17 | 109.8° | 109.9° |
| N7 | C6 | C5 | 109.8° | 109.9° |
| N7 | C6 | H8 | 125.1° | 125.1° |
| N7 | C17 | C18 | 132.7° | 133.5° |
| N7 | C17 | C22 | 107.4° | 107.1° |
| C6 | C5 | C22 | 107.1° | 107.0° |
| C6 | C5 | C4 | 126.1° | 126.5° |
| C5 | C6 | H8 | 125.1° | 125.0° |
| C18 | C17 | C22 | 119.9° | 119.3° |
| C17 | C18 | C19 | 120.2° | 119.8° |
| C17 | C18 | H7 | 119.9° | 120.1° |
| C17 | C22 | C5 | 106.0° | 106.1° |
| C17 | C22 | C21 | 119.3° | 119.9° |
| C18 | C19 | C20 | 119.8° | 120.6° |
| C18 | C19 | H6 | 120.1° | 119.6° |
| C19 | C18 | H7 | 119.9° | 120.1° |
| C22 | C5 | C4 | 126.8° | 126.5° |
| C5 | C22 | C21 | 134.7° | 134.0° |
| C5 | C4 | C2 | 108.4° | 109.5° |
| C5 | C4 | H2 | 109.7° | 109.5° |
| C5 | C4 | H3 | 109.7° | 109.5° |
| C22 | C21 | C20 | 120.4° | 119.8° |
| C22 | C21 | H4 | 119.8° | 120.1° |
| C19 | C20 | C21 | 120.4° | 120.5° |
| C19 | C20 | H5 | 119.8° | 119.7° |
| C20 | C19 | H6 | 120.1° | 119.7° |
| C4 | C2 | O1 | 119.1° | 120.0° |
| C4 | C2 | O3 | 121.1° | 120.0° |
| C2 | C4 | H2 | 109.7° | 109.5° |
| C2 | C4 | H3 | 109.8° | 109.4° |
| O1 | C2 | O3 | 119.7° | 120.0° |
| C20 | C21 | H4 | 119.8° | 120.1° |
| C21 | C20 | H5 | 119.8° | 119.7° |
| C2 | O3 | H1 | 109.5° | 117.0° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H13 | 180.0° | 179.8° |
| C12 | C11 | C10 | H14 | 180.0° | 179.9° |
| C11 | C12 | C13 | C15 | 179.8° | 179.9° |
| C11 | C12 | C13 | C14 | 1.5° | 0.1° |
| C12 | C11 | C10 | C9 | 0.3° | 0.4° |
| C12 | C11 | C10 | H15 | 179.7° | 180.0° |
| C13 | C12 | C11 | C10 | 1.2° | 0.1° |
| C12 | C13 | C15 | C16 | 35.8° | 171.3° |
| C12 | C13 | C15 | C14 | 178.8° | 180.0° |
| C12 | C13 | C14 | C9 | 0.2° | 0.1° |
| C12 | C13 | C14 | H11 | 179.8° | 180.0° |
| C13 | C12 | C11 | H14 | 178.8° | 180.0° |
| C11 | C10 | C9 | H15 | 180.0° | 179.6° |
| C11 | C10 | C9 | C14 | 1.6° | 0.4° |
| C11 | C10 | C9 | C8 | 178.5° | 179.8° |
| C10 | C11 | C12 | H13 | 178.8° | 180.0° |
| C16 | C15 | C13 | C14 | 145.4° | 8.7° |
| C15 | C13 | C14 | C9 | 179.0° | 180.0° |
| C15 | C13 | C14 | H11 | 1.0° | 0.0° |
| C13 | C15 | C16 | H12 | 24.5° | 119.9° |
| C15 | C13 | C12 | H13 | 0.2° | 0.2° |
| C13 | C14 | C9 | C10 | 1.3° | 0.2° |
| C13 | C14 | C9 | H11 | 180.0° | 180.0° |
| C13 | C14 | C9 | C8 | 178.1° | 180.0° |
| C14 | C13 | C12 | H13 | 178.5° | 179.7° |
| C10 | C9 | C14 | C8 | 176.8° | 179.8° |
| C10 | C9 | C8 | N7 | 110.4° | 90.2° |
| C10 | C9 | C8 | H9 | 128.5° | 149.8° |
| C10 | C9 | C8 | H10 | 10.7° | 29.7° |
| C10 | C9 | C14 | H11 | 178.7° | 179.8° |
| C9 | C10 | C11 | H14 | 179.7° | 179.7° |
| C14 | C9 | C8 | N7 | 72.8° | 90.0° |
| C14 | C9 | C8 | H9 | 48.3° | 30.0° |
| C14 | C9 | C8 | H10 | 166.1° | 150.0° |
| C14 | C9 | C10 | H15 | 178.4° | 180.0° |
| C9 | C8 | N7 | H9 | 121.1° | 120.0° |
| C9 | C8 | N7 | H10 | 121.1° | 120.0° |
| C9 | C8 | N7 | C6 | 37.0° | 95.0° |
| C9 | C8 | N7 | C17 | 144.2° | 84.4° |
| C9 | C8 | H9 | H10 | 116.6° | 120.0° |
| C8 | C9 | C14 | H11 | 1.9° | 0.0° |
| C8 | C9 | C10 | H15 | 1.5° | 0.2° |
| C8 | N7 | C6 | C17 | 178.9° | 179.4° |
| C8 | N7 | C6 | C5 | 179.0° | 180.0° |
| C8 | N7 | C17 | C18 | 1.2° | 0.3° |
| C8 | N7 | C17 | C22 | 179.1° | 179.8° |
| C8 | N7 | C6 | H8 | 1.0° | 0.5° |
| N7 | C8 | H9 | H10 | 116.6° | 120.0° |
| N7 | C6 | C5 | H8 | 180.0° | 179.5° |
| C6 | N7 | C17 | C18 | 179.8° | 179.8° |
| C6 | N7 | C17 | C22 | 0.1° | 0.4° |
| N7 | C6 | C5 | C22 | 0.0° | 0.5° |
| N7 | C6 | C5 | C4 | 179.6° | 179.8° |
| C6 | N7 | C8 | H9 | 158.1° | 25.0° |
| C6 | N7 | C8 | H10 | 84.1° | 145.0° |
| C17 | N7 | C6 | C5 | 0.1° | 0.5° |
| N7 | C17 | C18 | C22 | 179.7° | 179.9° |
| N7 | C17 | C18 | C19 | 179.7° | 179.9° |
| N7 | C17 | C22 | C5 | 0.1° | 0.1° |
| N7 | C17 | C22 | C21 | 180.0° | 180.0° |
| N7 | C17 | C18 | H7 | 0.3° | 0.1° |
| C17 | N7 | C6 | H8 | 179.9° | 180.0° |
| C17 | N7 | C8 | H9 | 23.1° | 155.6° |
| C17 | N7 | C8 | H10 | 94.7° | 35.6° |
| C6 | C5 | C22 | C17 | 0.1° | 0.3° |
| C6 | C5 | C22 | C4 | 179.6° | 179.7° |
| C6 | C5 | C22 | C21 | 180.0° | 179.7° |
| C6 | C5 | C4 | C2 | 125.7° | 95.3° |
| C6 | C5 | C4 | H2 | 5.8° | 144.7° |
| C6 | C5 | C4 | H3 | 114.5° | 24.7° |
| C17 | C18 | C19 | H7 | 180.0° | 179.9° |
| C18 | C17 | C22 | C5 | 179.9° | 180.0° |
| C18 | C17 | C22 | C21 | 0.2° | 0.1° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| C17 | C18 | C19 | H6 | 179.7° | 180.0° |
| C22 | C17 | C18 | C19 | 0.0° | 0.1° |
| C17 | C22 | C5 | C21 | 179.9° | 180.0° |
| C17 | C22 | C5 | C4 | 179.7° | 180.0° |
| C17 | C22 | C21 | C20 | 0.2° | 0.0° |
| C17 | C22 | C21 | H4 | 179.8° | 180.0° |
| C22 | C17 | C18 | H7 | 180.0° | 180.0° |
| C18 | C19 | C20 | H6 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C18 | C19 | C20 | H5 | 179.7° | 180.0° |
| C22 | C5 | C4 | C2 | 54.8° | 85.0° |
| C5 | C22 | C21 | C20 | 180.0° | 180.0° |
| C22 | C5 | C4 | H2 | 174.7° | 35.0° |
| C22 | C5 | C4 | H3 | 65.0° | 155.0° |
| C5 | C22 | C21 | H4 | 0.0° | 0.1° |
| C22 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C22 | C21 | 0.5° | 0.0° |
| C5 | C4 | C2 | H2 | 119.8° | 120.0° |
| C5 | C4 | C2 | H3 | 119.8° | 120.0° |
| C5 | C4 | C2 | O1 | 51.3° | 0.0° |
| C5 | C4 | C2 | O3 | 127.3° | 180.0° |
| C5 | C4 | H2 | H3 | 120.5° | 120.0° |
| C4 | C5 | C6 | H8 | 0.4° | 0.3° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| C22 | C21 | C20 | H5 | 179.9° | 180.0° |
| C19 | C20 | C21 | H5 | 180.0° | 180.0° |
| C19 | C20 | C21 | H4 | 179.9° | 180.0° |
| C20 | C19 | C18 | H7 | 179.7° | 180.0° |
| C4 | C2 | O1 | O3 | 178.7° | 179.9° |
| C4 | C2 | O3 | H1 | 178.7° | 180.0° |
| C2 | C4 | H2 | H3 | 120.5° | 120.0° |
| O1 | C2 | O3 | H1 | 0.0° | 0.1° |
| O1 | C2 | C4 | H2 | 68.5° | 120.0° |
| O1 | C2 | C4 | H3 | 171.1° | 120.0° |
| C21 | C20 | C19 | H6 | 179.7° | 180.0° |
| O3 | C2 | C4 | H2 | 112.8° | 59.9° |
| O3 | C2 | C4 | H3 | 7.5° | 60.0° |
| H4 | C21 | C20 | H5 | 0.1° | 0.0° |
| H5 | C20 | C19 | H6 | 0.3° | 0.0° |
| H6 | C19 | C18 | H7 | 0.3° | 0.1° |
| H13 | C12 | C11 | H14 | 1.3° | 0.2° |
| H14 | C11 | C10 | H15 | 0.3° | 0.1° |
