69U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C5 | sing | 1.36Å | 1.36Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| O28 | C24 | sing | 1.36Å | 1.36Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N9 | sing | 1.47Å | 1.45Å | |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C14 | sing | 1.48Å | 1.49Å | |
| C14 | C10 | doub | 1.38Å | 1.48Å | Aromatic |
| C14 | C13 | sing | 1.42Å | 1.50Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N9 | C10 | sing | 1.39Å | 1.36Å | |
| O27 | C18 | sing | 1.36Å | 1.36Å | |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.48Å | 1.49Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.36Å | 1.33Å | Aromatic |
| C13 | N12 | doub | 1.31Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| O8 | H14 | sing | 0.97Å | 0.95Å | |
| N9 | H15 | sing | 0.97Å | 1.00Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| O27 | H18 | sing | 0.97Å | 0.95Å | |
| O28 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C5 | C4 | 119.9° | 120.1° |
| O8 | C5 | C6 | 120.0° | 120.1° |
| C5 | O8 | H14 | 109.5° | 114.0° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C5 | C4 | H13 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.8° | 119.9° |
| C5 | C6 | H3 | 120.1° | 120.0° |
| O28 | C24 | C25 | 119.9° | 120.0° |
| O28 | C24 | C23 | 120.3° | 119.9° |
| C24 | O28 | H19 | 109.5° | 114.0° |
| C4 | C3 | C2 | 119.7° | 120.1° |
| C4 | C3 | H12 | 120.1° | 120.0° |
| C3 | C4 | H13 | 120.0° | 120.0° |
| C24 | C25 | C26 | 119.9° | 120.1° |
| C25 | C24 | C23 | 119.9° | 120.1° |
| C24 | C25 | H17 | 120.1° | 119.9° |
| C25 | C26 | C21 | 120.3° | 119.9° |
| C25 | C26 | H11 | 119.8° | 120.1° |
| C26 | C25 | H17 | 120.1° | 120.0° |
| C6 | C7 | C2 | 120.0° | 120.1° |
| C7 | C6 | H3 | 120.1° | 120.1° |
| C6 | C7 | H4 | 120.0° | 120.0° |
| C24 | C23 | C22 | 120.2° | 120.1° |
| C24 | C23 | H10 | 119.9° | 119.9° |
| C26 | C21 | C22 | 119.7° | 119.9° |
| C26 | C21 | C14 | 119.5° | 120.1° |
| C21 | C26 | H11 | 119.8° | 120.0° |
| C3 | C2 | C7 | 120.3° | 120.1° |
| C3 | C2 | C1 | 119.7° | 120.0° |
| C2 | C3 | H12 | 120.2° | 120.0° |
| C7 | C2 | C1 | 120.0° | 119.9° |
| C2 | C7 | H4 | 120.0° | 119.9° |
| C2 | C1 | N9 | 110.2° | 109.5° |
| C2 | C1 | H1 | 109.3° | 109.5° |
| C2 | C1 | H2 | 109.3° | 109.5° |
| C23 | C22 | C21 | 120.0° | 119.9° |
| C23 | C22 | H9 | 120.0° | 120.1° |
| C22 | C23 | H10 | 119.9° | 120.0° |
| C1 | N9 | C10 | 125.6° | 120.0° |
| N9 | C1 | H1 | 109.3° | 109.4° |
| N9 | C1 | H2 | 109.2° | 109.5° |
| C1 | N9 | H15 | 105.3° | 120.0° |
| C22 | C21 | C14 | 120.6° | 120.0° |
| C21 | C22 | H9 | 120.0° | 120.1° |
| C21 | C14 | C10 | 125.6° | 126.4° |
| C21 | C14 | C13 | 133.7° | 126.3° |
| C10 | C14 | C13 | 100.6° | 107.3° |
| C14 | C10 | N9 | 126.5° | 126.3° |
| C14 | C10 | N11 | 113.6° | 107.4° |
| C14 | C13 | C15 | 133.1° | 126.0° |
| C14 | C13 | N12 | 107.2° | 108.1° |
| C20 | C19 | C18 | 119.5° | 120.1° |
| C19 | C20 | C15 | 120.7° | 119.9° |
| C20 | C19 | H7 | 120.3° | 120.0° |
| C19 | C20 | H8 | 119.7° | 120.1° |
| C19 | C18 | O27 | 119.2° | 120.0° |
| C19 | C18 | C17 | 120.3° | 120.2° |
| C18 | C19 | H7 | 120.3° | 120.0° |
| C20 | C15 | C13 | 117.7° | 120.1° |
| C20 | C15 | C16 | 119.8° | 119.9° |
| C15 | C20 | H8 | 119.7° | 120.0° |
| N9 | C10 | N11 | 119.8° | 126.3° |
| C10 | N9 | H15 | 105.3° | 120.0° |
| O27 | C18 | C17 | 120.5° | 119.9° |
| C18 | O27 | H18 | 109.5° | 114.0° |
| C18 | C17 | C16 | 120.2° | 120.1° |
| C18 | C17 | H6 | 119.9° | 120.0° |
| C13 | C15 | C16 | 122.4° | 120.0° |
| C15 | C13 | N12 | 119.7° | 125.9° |
| C15 | C16 | C17 | 119.6° | 119.9° |
| C15 | C16 | H5 | 120.2° | 120.0° |
| C10 | N11 | N12 | 105.8° | 108.4° |
| C10 | N11 | H16 | 127.1° | 125.8° |
| C13 | N12 | N11 | 112.8° | 108.9° |
| C17 | C16 | H5 | 120.2° | 120.1° |
| C16 | C17 | H6 | 119.9° | 119.9° |
| N12 | N11 | H16 | 127.1° | 125.8° |
| H1 | C1 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C5 | C4 | C6 | 179.9° | 179.8° |
| O8 | C5 | C4 | C3 | 179.9° | 179.7° |
| O8 | C5 | C6 | C7 | 179.8° | 179.7° |
| O8 | C5 | C6 | H3 | 0.2° | 0.3° |
| O8 | C5 | C4 | H13 | 0.0° | 0.2° |
| C5 | C4 | C3 | H13 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | H3 | 179.8° | 180.0° |
| C5 | C4 | C3 | H12 | 179.8° | 180.0° |
| C4 | C5 | O8 | H14 | 180.0° | 90.1° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.4° | 0.0° |
| C5 | C6 | C7 | H4 | 179.6° | 180.0° |
| C6 | C5 | C4 | H13 | 179.9° | 180.0° |
| C6 | C5 | O8 | H14 | 0.0° | 89.7° |
| O28 | C24 | C25 | C23 | 180.0° | 179.9° |
| O28 | C24 | C25 | C26 | 179.9° | 179.7° |
| O28 | C24 | C23 | C22 | 180.0° | 180.0° |
| O28 | C24 | C23 | H10 | 0.0° | 0.0° |
| O28 | C24 | C25 | H17 | 0.1° | 0.0° |
| C4 | C3 | C2 | H12 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.5° | 0.0° |
| C4 | C3 | C2 | C1 | 179.8° | 180.0° |
| C24 | C25 | C26 | H17 | 180.0° | 179.7° |
| C24 | C25 | C26 | C21 | 1.4° | 0.7° |
| C25 | C24 | C23 | C22 | 0.0° | 0.0° |
| C25 | C24 | C23 | H10 | 180.0° | 179.9° |
| C24 | C25 | C26 | H11 | 178.6° | 180.0° |
| C25 | C24 | O28 | H19 | 180.0° | 90.0° |
| C26 | C25 | C24 | C23 | 0.1° | 0.4° |
| C25 | C26 | C21 | H11 | 180.0° | 179.4° |
| C25 | C26 | C21 | C22 | 2.6° | 0.6° |
| C25 | C26 | C21 | C14 | 178.1° | 179.7° |
| C6 | C7 | C2 | C3 | 0.6° | 0.1° |
| C6 | C7 | C2 | H4 | 180.0° | 180.0° |
| C6 | C7 | C2 | C1 | 179.9° | 180.0° |
| C24 | C23 | C22 | H10 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 1.3° | 0.0° |
| C24 | C23 | C22 | H9 | 178.7° | 180.0° |
| C23 | C24 | C25 | H17 | 179.9° | 180.0° |
| C23 | C24 | O28 | H19 | 0.0° | 90.1° |
| C26 | C21 | C22 | C23 | 2.6° | 0.3° |
| C26 | C21 | C22 | C14 | 175.4° | 179.7° |
| C26 | C21 | C14 | C10 | 95.3° | 65.2° |
| C26 | C21 | C14 | C13 | 81.1° | 114.7° |
| C26 | C21 | C22 | H9 | 177.4° | 179.7° |
| C21 | C26 | C25 | H17 | 178.6° | 179.7° |
| C3 | C2 | C7 | C1 | 179.3° | 179.9° |
| C3 | C2 | C1 | N9 | 55.6° | 90.0° |
| C3 | C2 | C1 | H1 | 175.7° | 29.9° |
| C3 | C2 | C1 | H2 | 64.5° | 149.9° |
| C3 | C2 | C7 | H4 | 179.4° | 180.0° |
| C2 | C3 | C4 | H13 | 179.8° | 180.0° |
| C7 | C2 | C1 | N9 | 125.1° | 90.0° |
| C7 | C2 | C1 | H1 | 5.0° | 150.0° |
| C7 | C2 | C1 | H2 | 114.8° | 30.0° |
| C2 | C7 | C6 | H3 | 179.5° | 180.0° |
| C7 | C2 | C3 | H12 | 179.5° | 180.0° |
| C2 | C1 | N9 | H1 | 120.1° | 120.0° |
| C2 | C1 | N9 | H2 | 120.1° | 120.1° |
| C2 | C1 | N9 | C10 | 110.3° | 180.0° |
| C2 | C1 | H1 | H2 | 119.7° | 120.1° |
| C1 | C2 | C7 | H4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H12 | 0.2° | 0.0° |
| C2 | C1 | N9 | H15 | 11.8° | 0.1° |
| C23 | C22 | C21 | H9 | 180.0° | 180.0° |
| C23 | C22 | C21 | C14 | 178.0° | 180.0° |
| C1 | N9 | C10 | C14 | 35.3° | 179.7° |
| C1 | N9 | C10 | H15 | 122.2° | 180.0° |
| C1 | N9 | C10 | N11 | 147.9° | 0.0° |
| N9 | C1 | H1 | H2 | 119.6° | 120.0° |
| C22 | C21 | C14 | C10 | 80.1° | 115.0° |
| C22 | C21 | C14 | C13 | 103.5° | 65.0° |
| C21 | C22 | C23 | H10 | 178.7° | 180.0° |
| C22 | C21 | C26 | H11 | 177.3° | 180.0° |
| C21 | C14 | C10 | C13 | 177.4° | 179.9° |
| C21 | C14 | C10 | N9 | 3.5° | 0.2° |
| C21 | C14 | C13 | C15 | 3.9° | 0.0° |
| C21 | C14 | C10 | N11 | 179.5° | 180.0° |
| C21 | C14 | C13 | N12 | 179.0° | 179.9° |
| C14 | C21 | C22 | H9 | 2.0° | 0.0° |
| C14 | C21 | C26 | H11 | 1.9° | 0.3° |
| C14 | C10 | N9 | N11 | 176.8° | 179.8° |
| C10 | C14 | C13 | C15 | 179.1° | 179.9° |
| C10 | C14 | C13 | N12 | 1.9° | 0.0° |
| C14 | C10 | N11 | N12 | 1.5° | 0.1° |
| C14 | C10 | N9 | H15 | 157.5° | 0.2° |
| C14 | C10 | N11 | H16 | 178.5° | 180.0° |
| C14 | C13 | C15 | C20 | 145.1° | 145.0° |
| C13 | C14 | C10 | N9 | 179.1° | 179.8° |
| C14 | C13 | C15 | N12 | 176.9° | 179.9° |
| C14 | C13 | C15 | C16 | 39.1° | 35.5° |
| C13 | C14 | C10 | N11 | 2.2° | 0.0° |
| C14 | C13 | N12 | N11 | 1.3° | 0.0° |
| C20 | C19 | C18 | H7 | 180.0° | 179.8° |
| C19 | C20 | C15 | H8 | 180.0° | 179.9° |
| C20 | C19 | C18 | O27 | 179.5° | 180.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.1° |
| C19 | C20 | C15 | C13 | 178.3° | 180.0° |
| C19 | C20 | C15 | C16 | 2.5° | 0.4° |
| C18 | C19 | C20 | C15 | 1.6° | 0.2° |
| C19 | C18 | O27 | C17 | 179.9° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C18 | C17 | H6 | 179.9° | 180.0° |
| C18 | C19 | C20 | H8 | 178.4° | 180.0° |
| C19 | C18 | O27 | H18 | 180.0° | 90.0° |
| C20 | C15 | C13 | C16 | 175.8° | 179.6° |
| C20 | C15 | C13 | N12 | 38.0° | 35.1° |
| C20 | C15 | C16 | C17 | 2.2° | 0.5° |
| C20 | C15 | C16 | H5 | 177.8° | 179.8° |
| C15 | C20 | C19 | H7 | 178.4° | 180.0° |
| N9 | C10 | N11 | N12 | 178.7° | 179.7° |
| C10 | N9 | C1 | H1 | 129.6° | 60.0° |
| C10 | N9 | C1 | H2 | 9.8° | 59.9° |
| N9 | C10 | N11 | H16 | 1.3° | 0.2° |
| O27 | C18 | C17 | C16 | 179.8° | 180.0° |
| O27 | C18 | C17 | H6 | 0.2° | 0.0° |
| O27 | C18 | C19 | H7 | 0.5° | 0.2° |
| C18 | C17 | C16 | C15 | 1.0° | 0.3° |
| C18 | C17 | C16 | H6 | 180.0° | 180.0° |
| C18 | C17 | C16 | H5 | 179.0° | 180.0° |
| C17 | C18 | C19 | H7 | 179.6° | 179.8° |
| C17 | C18 | O27 | H18 | 0.1° | 90.0° |
| C13 | C15 | C16 | C17 | 177.8° | 179.9° |
| C15 | C13 | N12 | N11 | 178.9° | 180.0° |
| C13 | C15 | C16 | H5 | 2.1° | 0.2° |
| C13 | C15 | C20 | H8 | 1.7° | 0.1° |
| C16 | C15 | C13 | N12 | 137.8° | 144.5° |
| C15 | C16 | C17 | H5 | 180.0° | 179.7° |
| C15 | C16 | C17 | H6 | 179.0° | 179.8° |
| C16 | C15 | C20 | H8 | 177.5° | 179.7° |
| C10 | N11 | N12 | C13 | 0.1° | 0.1° |
| C10 | N11 | N12 | H16 | 180.0° | 179.9° |
| N11 | C10 | N9 | H15 | 25.7° | 180.0° |
| C13 | N12 | N11 | H16 | 179.9° | 180.0° |
| H1 | C1 | N9 | H15 | 108.3° | 120.0° |
| H2 | C1 | N9 | H15 | 132.0° | 120.0° |
| H3 | C6 | C7 | H4 | 0.5° | 0.0° |
| H5 | C16 | C17 | H6 | 1.0° | 0.1° |
| H7 | C19 | C20 | H8 | 1.6° | 0.1° |
| H9 | C22 | C23 | H10 | 1.3° | 0.1° |
| H11 | C26 | C25 | H17 | 1.4° | 0.3° |
| H12 | C3 | C4 | H13 | 0.2° | 0.0° |
