A1BKK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | O3 | sing | 1.43Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| O3 | C4 | sing | 1.36Å | 1.37Å | |
| F6 | C5 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | BR8 | sing | 1.89Å | 1.90Å | |
| C7 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.50Å | |
| C10 | N11 | sing | 1.35Å | 1.35Å | |
| C10 | O21 | doub | 1.22Å | 1.23Å | |
| N11 | C12 | sing | 1.39Å | 1.40Å | |
| C12 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| C12 | N20 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.36Å | Aromatic |
| C13 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| N20 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | N16 | sing | 1.37Å | 1.37Å | Aromatic |
| C17 | N16 | sing | 1.37Å | 1.37Å | Aromatic |
| C17 | N18 | doub | 1.33Å | 1.34Å | Aromatic |
| C19 | N18 | sing | 1.32Å | 1.34Å | Aromatic |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24C | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C2 | O3 | 107.5° | 109.5° |
| C24 | C2 | C1 | 112.9° | 109.5° |
| C24 | C2 | H2 | 109.3° | 109.5° |
| C2 | C24 | H24A | 109.5° | 109.4° |
| C2 | C24 | H24C | 109.5° | 109.5° |
| C2 | C24 | H24B | 109.5° | 109.5° |
| O3 | C2 | C1 | 107.9° | 109.5° |
| C2 | O3 | C4 | 119.6° | 117.0° |
| O3 | C2 | H2 | 109.9° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.2° | 109.4° |
| O3 | C4 | C5 | 116.2° | 119.9° |
| O3 | C4 | C23 | 124.7° | 119.9° |
| F6 | C5 | C4 | 118.4° | 120.0° |
| F6 | C5 | C7 | 119.9° | 120.0° |
| C5 | C4 | C23 | 119.1° | 120.2° |
| C4 | C5 | C7 | 121.6° | 120.0° |
| C4 | C23 | C22 | 120.0° | 120.1° |
| C4 | C23 | H23 | 120.0° | 120.0° |
| C5 | C7 | BR8 | 120.9° | 120.1° |
| C5 | C7 | C9 | 119.0° | 119.9° |
| C23 | C22 | C9 | 120.8° | 120.0° |
| C22 | C23 | H23 | 120.0° | 119.9° |
| C23 | C22 | H22 | 119.6° | 120.0° |
| BR8 | C7 | C9 | 120.1° | 120.1° |
| C7 | C9 | C22 | 119.5° | 119.8° |
| C7 | C9 | C10 | 122.2° | 120.1° |
| C22 | C9 | C10 | 118.3° | 120.1° |
| C9 | C22 | H22 | 119.6° | 120.0° |
| C9 | C10 | N11 | 115.8° | 120.0° |
| C9 | C10 | O21 | 120.9° | 120.0° |
| N11 | C10 | O21 | 123.3° | 119.9° |
| C10 | N11 | C12 | 124.5° | 120.0° |
| C10 | N11 | H11 | 117.7° | 120.0° |
| N11 | C12 | C13 | 121.9° | 120.9° |
| N11 | C12 | N20 | 118.3° | 120.8° |
| C12 | N11 | H11 | 117.8° | 120.0° |
| C13 | C12 | N20 | 119.8° | 118.3° |
| C12 | C13 | C14 | 138.3° | 135.1° |
| C12 | C13 | C17 | 115.3° | 118.7° |
| C12 | N20 | C19 | 117.7° | 121.0° |
| C13 | C14 | C15 | 106.8° | 106.8° |
| C14 | C13 | C17 | 106.4° | 106.2° |
| C13 | C14 | H14 | 126.6° | 126.6° |
| C14 | C15 | N16 | 110.2° | 109.8° |
| C15 | C14 | H14 | 126.6° | 126.5° |
| C14 | C15 | H15 | 124.9° | 125.1° |
| C13 | C17 | N16 | 108.4° | 107.1° |
| C13 | C17 | N18 | 125.6° | 118.6° |
| N20 | C19 | N18 | 128.8° | 122.7° |
| N20 | C19 | H19 | 115.6° | 118.7° |
| C15 | N16 | C17 | 108.3° | 110.0° |
| N16 | C15 | H15 | 124.9° | 125.0° |
| C15 | N16 | H16 | 125.8° | 125.0° |
| N16 | C17 | N18 | 126.0° | 134.3° |
| C17 | N16 | H16 | 125.9° | 125.0° |
| C17 | N18 | C19 | 112.8° | 120.7° |
| N18 | C19 | H19 | 115.6° | 118.6° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H1B | C1 | H1C | 109.5° | 109.4° |
| H24A | C24 | H24C | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| H24C | C24 | H24B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C2 | O3 | C1 | 122.1° | 120.0° |
| C24 | C2 | O3 | H2 | 118.9° | 120.0° |
| C24 | C2 | C1 | H2 | 121.9° | 120.0° |
| C24 | C2 | O3 | C4 | 170.4° | 155.1° |
| C24 | C2 | C1 | H1A | 180.0° | 60.0° |
| C24 | C2 | C1 | H1B | 60.0° | 180.0° |
| C24 | C2 | C1 | H1C | 60.0° | 60.1° |
| C2 | C24 | H24A | H24C | 120.0° | 120.0° |
| C2 | C24 | H24A | H24B | 120.0° | 120.0° |
| C2 | C24 | H24C | H24B | 120.0° | 120.0° |
| O3 | C2 | C1 | H2 | 119.4° | 120.0° |
| C2 | O3 | C4 | C5 | 140.7° | 174.9° |
| C2 | O3 | C4 | C23 | 38.5° | 5.4° |
| O3 | C2 | C1 | H1A | 61.3° | 179.9° |
| O3 | C2 | C1 | H1B | 178.7° | 60.0° |
| O3 | C2 | C1 | H1C | 58.7° | 60.0° |
| O3 | C2 | C24 | H24A | 180.0° | 60.0° |
| O3 | C2 | C24 | H24C | 60.0° | 180.0° |
| O3 | C2 | C24 | H24B | 60.0° | 60.0° |
| C1 | C2 | O3 | C4 | 67.5° | 84.9° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C2 | C1 | H1B | H1C | 120.0° | 120.0° |
| C1 | C2 | C24 | H24A | 61.1° | 180.0° |
| C1 | C2 | C24 | H24C | 178.9° | 60.0° |
| C1 | C2 | C24 | H24B | 59.0° | 60.0° |
| O3 | C4 | C5 | F6 | 1.6° | 0.4° |
| O3 | C4 | C5 | C23 | 179.3° | 179.7° |
| O3 | C4 | C5 | C7 | 179.1° | 180.0° |
| O3 | C4 | C23 | C22 | 179.1° | 180.0° |
| O3 | C4 | C23 | H23 | 0.9° | 0.0° |
| C4 | O3 | C2 | H2 | 51.6° | 35.0° |
| F6 | C5 | C4 | C7 | 179.3° | 179.6° |
| F6 | C5 | C4 | C23 | 179.1° | 180.0° |
| F6 | C5 | C7 | BR8 | 2.1° | 0.3° |
| F6 | C5 | C7 | C9 | 179.1° | 179.6° |
| C5 | C4 | C23 | C22 | 0.1° | 0.3° |
| C4 | C5 | C7 | BR8 | 178.6° | 180.0° |
| C4 | C5 | C7 | C9 | 0.2° | 0.0° |
| C5 | C4 | C23 | H23 | 179.9° | 179.7° |
| C23 | C4 | C5 | C7 | 0.2° | 0.3° |
| C4 | C23 | C22 | H23 | 180.0° | 180.0° |
| C4 | C23 | C22 | C9 | 0.1° | 0.0° |
| C4 | C23 | C22 | H22 | 179.9° | 180.0° |
| C5 | C7 | BR8 | C9 | 178.8° | 180.0° |
| C5 | C7 | C9 | C22 | 0.2° | 0.3° |
| C5 | C7 | C9 | C10 | 178.9° | 180.0° |
| C23 | C22 | C9 | C7 | 0.1° | 0.3° |
| C23 | C22 | C9 | H22 | 180.0° | 179.9° |
| C23 | C22 | C9 | C10 | 178.9° | 180.0° |
| BR8 | C7 | C9 | C22 | 178.7° | 179.7° |
| BR8 | C7 | C9 | C10 | 0.1° | 0.0° |
| C7 | C9 | C22 | C10 | 178.8° | 179.7° |
| C7 | C9 | C10 | N11 | 88.7° | 179.7° |
| C7 | C9 | C10 | O21 | 91.2° | 0.4° |
| C7 | C9 | C22 | H22 | 179.9° | 179.7° |
| C22 | C9 | C10 | N11 | 92.5° | 0.0° |
| C22 | C9 | C10 | O21 | 87.6° | 180.0° |
| C9 | C22 | C23 | H23 | 179.9° | 180.0° |
| C9 | C10 | N11 | O21 | 179.9° | 180.0° |
| C9 | C10 | N11 | C12 | 179.9° | 180.0° |
| C9 | C10 | N11 | H11 | 0.1° | 0.0° |
| C10 | C9 | C22 | H22 | 1.1° | 0.1° |
| C10 | N11 | C12 | H11 | 180.0° | 180.0° |
| C10 | N11 | C12 | C13 | 122.4° | 180.0° |
| C10 | N11 | C12 | N20 | 56.2° | 0.3° |
| O21 | C10 | N11 | C12 | 0.2° | 0.0° |
| O21 | C10 | N11 | H11 | 179.8° | 180.0° |
| N11 | C12 | C13 | N20 | 178.5° | 179.7° |
| N11 | C12 | C13 | C14 | 2.2° | 0.0° |
| N11 | C12 | C13 | C17 | 178.5° | 180.0° |
| N11 | C12 | N20 | C19 | 178.5° | 180.0° |
| C12 | C13 | C14 | C17 | 179.4° | 179.9° |
| C12 | C13 | C14 | C15 | 179.4° | 179.9° |
| C13 | C12 | N20 | C19 | 0.1° | 0.3° |
| C12 | C13 | C17 | N16 | 179.6° | 180.0° |
| C12 | C13 | C17 | N18 | 0.1° | 0.0° |
| C13 | C12 | N11 | H11 | 57.6° | 0.0° |
| C12 | C13 | C14 | H14 | 0.6° | 0.1° |
| N20 | C12 | C13 | C14 | 179.3° | 179.7° |
| N20 | C12 | C13 | C17 | 0.0° | 0.3° |
| C12 | N20 | C19 | N18 | 0.0° | 0.0° |
| N20 | C12 | N11 | H11 | 123.8° | 179.7° |
| C12 | N20 | C19 | H19 | 180.0° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | N16 | 0.1° | 0.0° |
| C14 | C13 | C17 | N16 | 0.0° | 0.0° |
| C14 | C13 | C17 | N18 | 179.7° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C15 | C14 | C13 | C17 | 0.1° | 0.0° |
| C14 | C15 | N16 | H15 | 180.0° | 180.0° |
| C14 | C15 | N16 | C17 | 0.0° | 0.0° |
| C14 | C15 | N16 | H16 | 180.0° | 180.0° |
| C13 | C17 | N16 | C15 | 0.0° | 0.0° |
| C13 | C17 | N16 | N18 | 179.7° | 180.0° |
| C13 | C17 | N18 | C19 | 0.2° | 0.3° |
| C17 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C17 | N16 | H16 | 180.0° | 180.0° |
| N20 | C19 | N18 | C17 | 0.1° | 0.3° |
| N20 | C19 | N18 | H19 | 180.0° | 179.7° |
| C15 | N16 | C17 | H16 | 180.0° | 180.0° |
| C15 | N16 | C17 | N18 | 179.7° | 180.0° |
| N16 | C15 | C14 | H14 | 179.9° | 180.0° |
| N16 | C17 | N18 | C19 | 179.5° | 179.7° |
| C17 | N16 | C15 | H15 | 180.0° | 180.0° |
| C17 | N18 | C19 | H19 | 179.9° | 180.0° |
| N18 | C17 | N16 | H16 | 0.3° | 0.0° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| H23 | C23 | C22 | H22 | 0.1° | 0.0° |
| H1A | C1 | H1B | H1C | 120.0° | 120.0° |
| H1A | C1 | C2 | H2 | 58.1° | 60.0° |
| H1B | C1 | C2 | H2 | 61.9° | 60.0° |
| H1C | C1 | C2 | H2 | 178.1° | 179.9° |
| H15 | C15 | N16 | H16 | 0.0° | 0.0° |
| H2 | C2 | C24 | H24A | 60.7° | 60.0° |
| H2 | C2 | C24 | H24C | 59.2° | 60.0° |
| H2 | C2 | C24 | H24B | 179.2° | 180.0° |
| H24A | C24 | H24C | H24B | 120.0° | 120.0° |
