KB0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C2 | sing | 1.36Å | 1.35Å | |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C15 | sing | 1.48Å | 1.47Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C15 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C16 | sing | 1.51Å | 1.50Å | |
| C5 | C7 | sing | 1.51Å | 1.50Å | |
| C15 | C8 | doub | 1.35Å | 1.36Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.47Å | 1.48Å | |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | O18 | sing | 1.36Å | 1.35Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| O17 | H18 | sing | 0.97Å | 0.95Å | |
| O18 | H19 | sing | 0.97Å | 0.95Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C2 | C1 | 116.8° | 119.9° |
| O17 | C2 | C3 | 121.5° | 119.9° |
| C2 | O17 | H18 | 109.5° | 114.0° |
| C1 | C2 | C3 | 121.7° | 120.2° |
| C2 | C1 | C6 | 119.9° | 119.9° |
| C2 | C1 | H10 | 120.1° | 120.1° |
| C2 | C3 | C4 | 118.0° | 120.0° |
| C2 | C3 | H11 | 121.0° | 119.9° |
| C22 | C23 | C24 | 120.2° | 120.1° |
| C23 | C22 | C21 | 119.9° | 120.3° |
| C23 | C22 | H8 | 120.0° | 119.8° |
| C22 | C23 | H20 | 119.9° | 119.9° |
| C23 | C24 | C19 | 120.5° | 119.9° |
| C23 | C24 | H9 | 119.7° | 120.1° |
| C24 | C23 | H20 | 119.9° | 120.0° |
| C1 | C6 | C5 | 119.0° | 119.3° |
| C1 | C6 | C15 | 129.6° | 131.7° |
| C6 | C1 | H10 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | C16 | 120.2° | 120.0° |
| C4 | C3 | H11 | 121.0° | 120.0° |
| C22 | C21 | C20 | 120.8° | 120.2° |
| C22 | C21 | H7 | 119.6° | 119.9° |
| C21 | C22 | H8 | 120.0° | 119.9° |
| C24 | C19 | C20 | 118.6° | 119.7° |
| C24 | C19 | C15 | 122.1° | 120.1° |
| C19 | C24 | H9 | 119.8° | 120.1° |
| C5 | C6 | C15 | 111.4° | 109.0° |
| C6 | C5 | C4 | 121.2° | 120.4° |
| C6 | C5 | C7 | 105.8° | 106.8° |
| C6 | C15 | C19 | 120.6° | 124.8° |
| C6 | C15 | C8 | 108.4° | 110.5° |
| C21 | C20 | C19 | 119.7° | 119.8° |
| C21 | C20 | H6 | 120.2° | 120.1° |
| C20 | C21 | H7 | 119.6° | 120.0° |
| C20 | C19 | C15 | 119.0° | 120.2° |
| C19 | C20 | H6 | 120.2° | 120.1° |
| C19 | C15 | C8 | 131.0° | 124.7° |
| C5 | C4 | C16 | 119.7° | 119.9° |
| C4 | C5 | C7 | 133.0° | 132.8° |
| C4 | C16 | H15 | 109.5° | 109.5° |
| C4 | C16 | H16 | 109.5° | 109.4° |
| C4 | C16 | H17 | 109.5° | 109.5° |
| C5 | C7 | C8 | 105.8° | 105.8° |
| C5 | C7 | H2 | 110.4° | 110.2° |
| C5 | C7 | H3 | 110.4° | 110.2° |
| C15 | C8 | C7 | 108.6° | 107.8° |
| C15 | C8 | C9 | 130.8° | 126.1° |
| C7 | C8 | C9 | 120.6° | 126.1° |
| C8 | C7 | H2 | 110.4° | 110.2° |
| C8 | C7 | H3 | 110.4° | 110.3° |
| C8 | C9 | C10 | 119.7° | 120.1° |
| C8 | C9 | C14 | 119.2° | 120.2° |
| C9 | C10 | C11 | 119.2° | 119.9° |
| C10 | C9 | C14 | 121.1° | 119.7° |
| C9 | C10 | H4 | 120.4° | 120.1° |
| C10 | C11 | C12 | 119.9° | 120.1° |
| C11 | C10 | H4 | 120.4° | 120.0° |
| C10 | C11 | H13 | 120.1° | 120.0° |
| C9 | C14 | C13 | 119.1° | 119.9° |
| C9 | C14 | H14 | 120.4° | 120.0° |
| C11 | C12 | C13 | 121.3° | 120.3° |
| C11 | C12 | O18 | 118.1° | 119.9° |
| C12 | C11 | H13 | 120.0° | 119.9° |
| C14 | C13 | C12 | 119.4° | 120.1° |
| C14 | C13 | H5 | 120.3° | 119.9° |
| C13 | C14 | H14 | 120.5° | 120.1° |
| C13 | C12 | O18 | 120.5° | 119.8° |
| C12 | C13 | H5 | 120.3° | 120.0° |
| C12 | O18 | H19 | 109.5° | 114.0° |
| H2 | C7 | H3 | 109.5° | 110.2° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H15 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C2 | C1 | C3 | 179.9° | 179.8° |
| O17 | C2 | C1 | C6 | 179.8° | 180.0° |
| O17 | C2 | C3 | C4 | 178.6° | 179.7° |
| O17 | C2 | C1 | H10 | 0.2° | 0.1° |
| O17 | C2 | C3 | H11 | 1.4° | 0.2° |
| C2 | C1 | C6 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.5° | 0.5° |
| C2 | C1 | C6 | C5 | 1.5° | 0.0° |
| C2 | C1 | C6 | C15 | 179.5° | 180.0° |
| C1 | C2 | C3 | H11 | 178.5° | 180.0° |
| C1 | C2 | O17 | H18 | 180.0° | 90.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.2° |
| C2 | C3 | C4 | H11 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.6° | 0.5° |
| C2 | C3 | C4 | C16 | 179.5° | 179.8° |
| C3 | C2 | C1 | H10 | 179.9° | 179.8° |
| C3 | C2 | O17 | H18 | 0.1° | 89.8° |
| C22 | C23 | C24 | H20 | 180.0° | 179.7° |
| C23 | C22 | C21 | H8 | 180.0° | 179.9° |
| C22 | C23 | C24 | C19 | 4.4° | 0.3° |
| C23 | C22 | C21 | C20 | 0.8° | 0.1° |
| C23 | C22 | C21 | H7 | 179.2° | 179.9° |
| C22 | C23 | C24 | H9 | 175.6° | 179.7° |
| C24 | C23 | C22 | C21 | 2.1° | 0.3° |
| C23 | C24 | C19 | H9 | 180.0° | 180.0° |
| C23 | C24 | C19 | C20 | 5.3° | 0.0° |
| C23 | C24 | C19 | C15 | 179.8° | 180.0° |
| C24 | C23 | C22 | H8 | 177.9° | 179.7° |
| C1 | C6 | C5 | C15 | 179.2° | 180.0° |
| C1 | C6 | C15 | C19 | 2.2° | 0.0° |
| C1 | C6 | C5 | C4 | 1.3° | 0.0° |
| C1 | C6 | C5 | C7 | 180.0° | 180.0° |
| C1 | C6 | C15 | C8 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | C16 | 178.9° | 179.7° |
| C3 | C4 | C5 | C7 | 178.0° | 179.8° |
| C3 | C4 | C16 | H15 | 89.4° | 90.3° |
| C3 | C4 | C16 | H16 | 150.6° | 29.8° |
| C3 | C4 | C16 | H17 | 30.6° | 149.7° |
| C22 | C21 | C20 | H7 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 1.8° | 0.3° |
| C22 | C21 | C20 | H6 | 178.2° | 180.0° |
| C21 | C22 | C23 | H20 | 177.9° | 180.0° |
| C24 | C19 | C15 | C6 | 59.2° | 64.9° |
| C24 | C19 | C20 | C21 | 4.0° | 0.3° |
| C24 | C19 | C20 | C15 | 174.6° | 180.0° |
| C24 | C19 | C15 | C8 | 122.3° | 115.1° |
| C24 | C19 | C20 | H6 | 176.0° | 180.0° |
| C19 | C24 | C23 | H20 | 175.6° | 180.0° |
| C5 | C6 | C15 | C19 | 178.6° | 180.0° |
| C6 | C5 | C4 | C7 | 178.2° | 180.0° |
| C6 | C5 | C4 | C16 | 179.2° | 180.0° |
| C5 | C6 | C15 | C8 | 0.1° | 0.0° |
| C6 | C5 | C7 | C8 | 1.3° | 0.0° |
| C6 | C5 | C7 | H2 | 120.7° | 119.1° |
| C6 | C5 | C7 | H3 | 118.1° | 119.2° |
| C5 | C6 | C1 | H10 | 178.5° | 180.0° |
| C6 | C15 | C19 | C20 | 115.2° | 115.0° |
| C6 | C15 | C19 | C8 | 178.4° | 180.0° |
| C15 | C6 | C5 | C4 | 179.4° | 180.0° |
| C15 | C6 | C5 | C7 | 0.8° | 0.0° |
| C6 | C15 | C8 | C7 | 1.0° | 0.0° |
| C6 | C15 | C8 | C9 | 178.4° | 180.0° |
| C15 | C6 | C1 | H10 | 0.5° | 0.0° |
| C21 | C20 | C19 | H6 | 180.0° | 179.7° |
| C21 | C20 | C19 | C15 | 178.6° | 179.7° |
| C20 | C21 | C22 | H8 | 179.2° | 180.0° |
| C20 | C19 | C15 | C8 | 63.2° | 64.9° |
| C19 | C20 | C21 | H7 | 178.2° | 179.8° |
| C20 | C19 | C24 | H9 | 174.7° | 180.0° |
| C19 | C15 | C8 | C7 | 177.6° | 180.0° |
| C19 | C15 | C8 | C9 | 3.0° | 0.0° |
| C15 | C19 | C20 | H6 | 1.4° | 0.0° |
| C15 | C19 | C24 | H9 | 0.2° | 0.0° |
| C4 | C5 | C7 | C8 | 179.7° | 180.0° |
| C4 | C5 | C7 | H2 | 60.8° | 60.9° |
| C4 | C5 | C7 | H3 | 60.3° | 60.9° |
| C5 | C4 | C3 | H11 | 178.4° | 180.0° |
| C5 | C4 | C16 | H15 | 89.5° | 90.0° |
| C5 | C4 | C16 | H16 | 30.5° | 150.0° |
| C5 | C4 | C16 | H17 | 150.5° | 30.0° |
| C16 | C4 | C5 | C7 | 0.9° | 0.0° |
| C16 | C4 | C3 | H11 | 0.5° | 0.2° |
| C4 | C16 | H15 | H16 | 120.0° | 120.0° |
| C4 | C16 | H15 | H17 | 120.0° | 120.0° |
| C4 | C16 | H16 | H17 | 120.0° | 120.0° |
| C5 | C7 | C8 | C15 | 1.4° | 0.0° |
| C5 | C7 | C8 | H2 | 119.4° | 119.1° |
| C5 | C7 | C8 | H3 | 119.4° | 119.1° |
| C5 | C7 | C8 | C9 | 178.0° | 180.0° |
| C5 | C7 | H2 | H3 | 121.7° | 121.8° |
| C15 | C8 | C7 | C9 | 179.4° | 180.0° |
| C15 | C8 | C9 | C10 | 26.9° | 115.0° |
| C15 | C8 | C9 | C14 | 155.1° | 65.0° |
| C15 | C8 | C7 | H2 | 120.9° | 119.1° |
| C15 | C8 | C7 | H3 | 118.0° | 119.1° |
| C7 | C8 | C9 | C10 | 152.4° | 65.0° |
| C7 | C8 | C9 | C14 | 25.6° | 115.0° |
| C8 | C7 | H2 | H3 | 121.7° | 121.9° |
| C8 | C9 | C10 | C14 | 178.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.2° | 180.0° |
| C8 | C9 | C14 | C13 | 178.6° | 179.9° |
| C9 | C8 | C7 | H2 | 58.6° | 60.9° |
| C9 | C8 | C7 | H3 | 62.6° | 60.9° |
| C8 | C9 | C10 | H4 | 0.8° | 0.3° |
| C8 | C9 | C14 | H14 | 1.5° | 0.0° |
| C9 | C10 | C11 | H4 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 1.1° | 0.0° |
| C10 | C9 | C14 | C13 | 0.6° | 0.0° |
| C9 | C10 | C11 | H13 | 178.9° | 180.0° |
| C10 | C9 | C14 | H14 | 179.4° | 180.0° |
| C11 | C10 | C9 | C14 | 1.2° | 0.0° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | O18 | 179.0° | 180.0° |
| C9 | C14 | C13 | H14 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 0.2° | 0.1° |
| C14 | C9 | C10 | H4 | 178.8° | 179.7° |
| C9 | C14 | C13 | H5 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | O18 | 178.6° | 180.0° |
| C12 | C11 | C10 | H4 | 178.8° | 179.7° |
| C11 | C12 | C13 | H5 | 179.8° | 180.0° |
| C11 | C12 | O18 | H19 | 180.0° | 90.0° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C14 | C13 | C12 | O18 | 178.3° | 180.0° |
| C13 | C12 | C11 | H13 | 179.6° | 180.0° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C13 | C12 | O18 | H19 | 1.4° | 90.0° |
| O18 | C12 | C13 | H5 | 1.7° | 0.0° |
| O18 | C12 | C11 | H13 | 1.0° | 0.0° |
| H4 | C10 | C11 | H13 | 1.1° | 0.3° |
| H5 | C13 | C14 | H14 | 0.2° | 0.1° |
| H6 | C20 | C21 | H7 | 1.8° | 0.0° |
| H7 | C21 | C22 | H8 | 0.8° | 0.0° |
| H8 | C22 | C23 | H20 | 2.1° | 0.0° |
| H9 | C24 | C23 | H20 | 4.4° | 0.0° |
| H15 | C16 | H16 | H17 | 120.0° | 120.0° |
