2T7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | N23 | doub | 1.22Å | 1.22Å | |
| O24 | N23 | sing | 1.22Å | 1.23Å | |
| N23 | C20 | sing | 1.48Å | 1.49Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | O19 | sing | 1.36Å | 1.36Å | |
| C15 | C3 | sing | 1.51Å | 1.50Å | |
| O19 | C22 | sing | 1.43Å | 1.43Å | |
| C3 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.35Å | Aromatic |
| C10 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.46Å | Aromatic |
| C8 | C11 | sing | 1.51Å | 1.51Å | |
| C9 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C4 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| O14 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | O13 | sing | 1.34Å | 1.34Å | |
| C6 | C1 | sing | 1.37Å | 1.37Å | Aromatic |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| O13 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | N23 | O24 | 119.7° | 120.0° |
| O25 | N23 | C20 | 119.1° | 120.0° |
| O24 | N23 | C20 | 121.2° | 120.0° |
| N23 | C20 | C21 | 121.2° | 119.9° |
| N23 | C20 | C17 | 118.8° | 120.0° |
| C20 | C21 | C18 | 120.6° | 120.1° |
| C21 | C20 | C17 | 120.0° | 120.1° |
| C20 | C21 | H1 | 119.7° | 120.0° |
| C21 | C18 | C16 | 118.7° | 119.9° |
| C18 | C21 | H1 | 119.7° | 120.0° |
| C21 | C18 | H2 | 120.6° | 120.0° |
| C20 | C17 | C15 | 119.6° | 120.1° |
| C20 | C17 | H6 | 120.2° | 120.0° |
| C18 | C16 | C15 | 120.5° | 119.9° |
| C18 | C16 | O19 | 120.9° | 120.0° |
| C16 | C18 | H2 | 120.7° | 120.1° |
| C17 | C15 | C16 | 120.5° | 119.9° |
| C17 | C15 | C3 | 121.2° | 120.1° |
| C15 | C17 | H6 | 120.2° | 120.0° |
| C15 | C16 | O19 | 118.6° | 120.1° |
| C16 | C15 | C3 | 118.2° | 120.0° |
| C16 | O19 | C22 | 115.9° | 117.0° |
| C15 | C3 | N2 | 110.6° | 109.5° |
| C15 | C3 | H7 | 109.2° | 109.4° |
| C15 | C3 | H8 | 109.2° | 109.5° |
| O19 | C22 | H3 | 109.5° | 109.5° |
| O19 | C22 | H4 | 109.5° | 109.5° |
| O19 | C22 | H5 | 109.5° | 109.5° |
| C3 | N2 | C7 | 126.8° | 125.1° |
| C3 | N2 | C10 | 123.1° | 125.0° |
| N2 | C3 | H7 | 109.2° | 109.5° |
| N2 | C3 | H8 | 109.2° | 109.5° |
| C7 | N2 | C10 | 110.1° | 109.9° |
| N2 | C7 | C8 | 109.6° | 110.0° |
| N2 | C7 | H13 | 125.2° | 125.0° |
| N2 | C10 | C5 | 133.0° | 133.5° |
| N2 | C10 | C9 | 107.2° | 107.1° |
| C7 | C8 | C9 | 106.7° | 107.0° |
| C7 | C8 | C11 | 127.8° | 126.5° |
| C8 | C7 | H13 | 125.2° | 125.0° |
| C5 | C10 | C9 | 119.8° | 119.4° |
| C10 | C5 | C4 | 119.6° | 119.7° |
| C10 | C5 | H9 | 120.2° | 120.1° |
| C10 | C9 | C8 | 106.3° | 106.0° |
| C10 | C9 | C6 | 119.9° | 119.9° |
| C5 | C4 | C1 | 120.4° | 120.7° |
| C4 | C5 | H9 | 120.2° | 120.2° |
| C5 | C4 | H10 | 119.8° | 119.6° |
| C9 | C8 | C11 | 125.4° | 126.5° |
| C8 | C9 | C6 | 133.8° | 134.0° |
| C8 | C11 | C12 | 110.4° | 109.5° |
| C8 | C11 | H14 | 109.2° | 109.5° |
| C8 | C11 | H15 | 109.2° | 109.5° |
| C9 | C6 | C1 | 119.4° | 119.8° |
| C9 | C6 | H11 | 120.3° | 120.1° |
| C11 | C12 | O14 | 120.1° | 120.0° |
| C11 | C12 | O13 | 118.8° | 120.0° |
| C12 | C11 | H14 | 109.2° | 109.5° |
| C12 | C11 | H15 | 109.3° | 109.5° |
| C4 | C1 | C6 | 120.9° | 120.5° |
| C1 | C4 | H10 | 119.8° | 119.6° |
| C4 | C1 | H12 | 119.5° | 119.8° |
| O14 | C12 | O13 | 121.1° | 120.0° |
| C12 | O13 | H16 | 109.5° | 117.0° |
| C1 | C6 | H11 | 120.3° | 120.1° |
| C6 | C1 | H12 | 119.5° | 119.7° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H3 | C22 | H5 | 109.5° | 109.5° |
| H4 | C22 | H5 | 109.5° | 109.4° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | N23 | O24 | C20 | 179.7° | 179.7° |
| O25 | N23 | C20 | C21 | 124.9° | 179.7° |
| O25 | N23 | C20 | C17 | 56.3° | 0.0° |
| O24 | N23 | C20 | C21 | 55.3° | 0.0° |
| O24 | N23 | C20 | C17 | 123.5° | 179.7° |
| N23 | C20 | C21 | C17 | 178.8° | 179.7° |
| N23 | C20 | C21 | C18 | 179.5° | 180.0° |
| N23 | C20 | C17 | C15 | 179.2° | 179.8° |
| N23 | C20 | C21 | H1 | 0.5° | 0.1° |
| N23 | C20 | C17 | H6 | 0.8° | 0.0° |
| C20 | C21 | C18 | H1 | 180.0° | 179.8° |
| C20 | C21 | C18 | C16 | 0.4° | 0.1° |
| C21 | C20 | C17 | C15 | 0.4° | 0.6° |
| C20 | C21 | C18 | H2 | 179.6° | 179.9° |
| C21 | C20 | C17 | H6 | 179.6° | 179.7° |
| C18 | C21 | C20 | C17 | 0.7° | 0.4° |
| C21 | C18 | C16 | H2 | 180.0° | 179.9° |
| C21 | C18 | C16 | C15 | 0.2° | 0.1° |
| C21 | C18 | C16 | O19 | 179.4° | 179.9° |
| C20 | C17 | C15 | H6 | 180.0° | 179.7° |
| C20 | C17 | C15 | C16 | 0.2° | 0.5° |
| C20 | C17 | C15 | C3 | 179.2° | 179.8° |
| C17 | C20 | C21 | H1 | 179.3° | 179.8° |
| C18 | C16 | C15 | C17 | 0.5° | 0.3° |
| C18 | C16 | C15 | O19 | 179.2° | 180.0° |
| C18 | C16 | C15 | C3 | 179.6° | 180.0° |
| C18 | C16 | O19 | C22 | 26.3° | 0.0° |
| C16 | C18 | C21 | H1 | 179.6° | 180.0° |
| C17 | C15 | C16 | C3 | 179.1° | 179.7° |
| C17 | C15 | C16 | O19 | 179.7° | 179.7° |
| C17 | C15 | C3 | N2 | 102.0° | 94.7° |
| C17 | C15 | C3 | H7 | 18.2° | 25.3° |
| C17 | C15 | C3 | H8 | 137.9° | 145.2° |
| C15 | C16 | O19 | C22 | 152.9° | 180.0° |
| C16 | C15 | C3 | N2 | 79.0° | 85.0° |
| C15 | C16 | C18 | H2 | 179.8° | 180.0° |
| C16 | C15 | C17 | H6 | 179.9° | 179.8° |
| C16 | C15 | C3 | H7 | 160.9° | 155.0° |
| C16 | C15 | C3 | H8 | 41.2° | 35.1° |
| O19 | C16 | C15 | C3 | 1.2° | 0.0° |
| O19 | C16 | C18 | H2 | 0.6° | 0.0° |
| C16 | O19 | C22 | H3 | 180.0° | 60.0° |
| C16 | O19 | C22 | H4 | 60.0° | 60.0° |
| C16 | O19 | C22 | H5 | 60.0° | 180.0° |
| C15 | C3 | N2 | H7 | 120.1° | 120.0° |
| C15 | C3 | N2 | H8 | 120.2° | 120.0° |
| C15 | C3 | N2 | C7 | 22.5° | 95.1° |
| C15 | C3 | N2 | C10 | 159.2° | 85.3° |
| C3 | C15 | C17 | H6 | 0.8° | 0.0° |
| C15 | C3 | H7 | H8 | 119.5° | 120.0° |
| O19 | C22 | H3 | H4 | 120.0° | 120.0° |
| O19 | C22 | H3 | H5 | 120.0° | 120.0° |
| O19 | C22 | H4 | H5 | 120.0° | 120.0° |
| C3 | N2 | C7 | C10 | 178.5° | 179.7° |
| C3 | N2 | C7 | C8 | 179.4° | 179.9° |
| C3 | N2 | C10 | C5 | 1.7° | 0.1° |
| C3 | N2 | C10 | C9 | 179.2° | 179.9° |
| N2 | C3 | H7 | H8 | 119.5° | 120.0° |
| C3 | N2 | C7 | H13 | 0.6° | 0.1° |
| N2 | C7 | C8 | H13 | 180.0° | 179.8° |
| C7 | N2 | C10 | C5 | 179.8° | 179.8° |
| C7 | N2 | C10 | C9 | 0.7° | 0.3° |
| N2 | C7 | C8 | C9 | 0.7° | 0.4° |
| N2 | C7 | C8 | C11 | 179.6° | 179.8° |
| C7 | N2 | C3 | H7 | 97.6° | 144.9° |
| C7 | N2 | C3 | H8 | 142.7° | 24.9° |
| C10 | N2 | C7 | C8 | 0.9° | 0.4° |
| N2 | C10 | C5 | C9 | 179.0° | 180.0° |
| N2 | C10 | C5 | C4 | 179.2° | 179.9° |
| N2 | C10 | C9 | C8 | 0.2° | 0.0° |
| N2 | C10 | C9 | C6 | 179.3° | 179.9° |
| C10 | N2 | C3 | H7 | 80.7° | 34.7° |
| C10 | N2 | C3 | H8 | 39.0° | 154.7° |
| N2 | C10 | C5 | H9 | 0.8° | 0.1° |
| C10 | N2 | C7 | H13 | 179.1° | 179.8° |
| C7 | C8 | C9 | C10 | 0.3° | 0.3° |
| C7 | C8 | C9 | C11 | 178.9° | 179.7° |
| C7 | C8 | C9 | C6 | 179.7° | 179.8° |
| C7 | C8 | C11 | C12 | 134.6° | 94.7° |
| C7 | C8 | C11 | H14 | 14.5° | 25.3° |
| C7 | C8 | C11 | H15 | 105.2° | 145.3° |
| C10 | C5 | C4 | H9 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 179.5° | 180.0° |
| C5 | C10 | C9 | C6 | 0.1° | 0.0° |
| C10 | C5 | C4 | C1 | 0.4° | 0.0° |
| C10 | C5 | C4 | H10 | 179.6° | 180.0° |
| C9 | C10 | C5 | C4 | 0.2° | 0.0° |
| C10 | C9 | C8 | C6 | 179.4° | 179.9° |
| C10 | C9 | C8 | C11 | 179.2° | 180.0° |
| C10 | C9 | C6 | C1 | 0.2° | 0.0° |
| C9 | C10 | C5 | H9 | 179.8° | 180.0° |
| C10 | C9 | C6 | H11 | 179.9° | 179.9° |
| C5 | C4 | C1 | H10 | 180.0° | 180.0° |
| C5 | C4 | C1 | C6 | 0.6° | 0.0° |
| C5 | C4 | C1 | H12 | 179.4° | 179.9° |
| C9 | C8 | C11 | C12 | 46.7° | 84.9° |
| C8 | C9 | C6 | C1 | 179.2° | 179.9° |
| C8 | C9 | C6 | H11 | 0.8° | 0.0° |
| C9 | C8 | C7 | H13 | 179.3° | 179.8° |
| C9 | C8 | C11 | H14 | 166.9° | 155.0° |
| C9 | C8 | C11 | H15 | 73.4° | 35.1° |
| C11 | C8 | C9 | C6 | 1.4° | 0.1° |
| C8 | C11 | C12 | H14 | 120.2° | 120.0° |
| C8 | C11 | C12 | H15 | 120.2° | 120.0° |
| C8 | C11 | C12 | O14 | 49.2° | 0.0° |
| C8 | C11 | C12 | O13 | 129.7° | 180.0° |
| C11 | C8 | C7 | H13 | 0.5° | 0.1° |
| C8 | C11 | H14 | H15 | 119.5° | 120.0° |
| C9 | C6 | C1 | C4 | 0.4° | 0.0° |
| C9 | C6 | C1 | H11 | 180.0° | 180.0° |
| C9 | C6 | C1 | H12 | 179.6° | 179.9° |
| C11 | C12 | O14 | O13 | 178.9° | 179.9° |
| C12 | C11 | H14 | H15 | 119.6° | 120.0° |
| C11 | C12 | O13 | H16 | 178.9° | 180.0° |
| C4 | C1 | C6 | H12 | 180.0° | 179.9° |
| C1 | C4 | C5 | H9 | 179.6° | 180.0° |
| C4 | C1 | C6 | H11 | 179.6° | 180.0° |
| O14 | C12 | C11 | H14 | 70.9° | 120.0° |
| O14 | C12 | C11 | H15 | 169.4° | 120.1° |
| O14 | C12 | O13 | H16 | 0.0° | 0.0° |
| O13 | C12 | C11 | H14 | 110.1° | 60.0° |
| O13 | C12 | C11 | H15 | 9.5° | 60.0° |
| C6 | C1 | C4 | H10 | 179.4° | 179.9° |
| H1 | C21 | C18 | H2 | 0.4° | 0.1° |
| H3 | C22 | H4 | H5 | 120.0° | 120.0° |
| H9 | C5 | C4 | H10 | 0.4° | 0.1° |
| H10 | C4 | C1 | H12 | 0.5° | 0.0° |
| H11 | C6 | C1 | H12 | 0.4° | 0.1° |
