A1BKW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.40Å | |
| O1 | C18 | sing | 1.36Å | 1.40Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.52Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.44Å | Aromatic |
| C8 | N12 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | C13 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | N11 | sing | 1.36Å | 1.28Å | Aromatic |
| C10 | N16 | sing | 1.33Å | 1.32Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.31Å | Aromatic |
| N11 | C24 | sing | 1.46Å | 1.45Å | |
| C13 | N14 | doub | 1.33Å | 1.31Å | Aromatic |
| C13 | N17 | sing | 1.38Å | 1.45Å | |
| N14 | C15 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | N16 | doub | 1.31Å | 1.33Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | C29 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C27 | N28 | sing | 1.47Å | 1.45Å | |
| N28 | C29 | sing | 1.47Å | 1.45Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N17 | H17A | sing | 0.97Å | 1.00Å | |
| N17 | H17B | sing | 0.97Å | 1.00Å | |
| N28 | H28 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | C18 | 113.1° | 118.0° |
| O1 | C2 | C3 | 122.1° | 119.9° |
| O1 | C2 | C7 | 118.1° | 119.9° |
| O1 | C18 | C19 | 120.8° | 120.1° |
| O1 | C18 | C23 | 119.0° | 120.0° |
| C3 | C2 | C7 | 119.8° | 120.2° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C2 | C7 | C6 | 120.0° | 120.0° |
| C2 | C7 | H7 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C4 | C5 | C8 | 120.5° | 120.1° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C6 | C5 | C8 | 119.2° | 120.1° |
| C5 | C6 | C7 | 120.1° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C5 | C8 | C9 | 123.3° | 126.3° |
| C5 | C8 | N12 | 128.9° | 126.3° |
| C7 | C6 | H6 | 120.0° | 120.1° |
| C6 | C7 | H7 | 120.0° | 119.9° |
| C9 | C8 | N12 | 107.8° | 107.4° |
| C8 | C9 | C10 | 104.3° | 106.4° |
| C8 | C9 | C13 | 139.7° | 135.0° |
| C8 | N12 | N11 | 106.4° | 109.9° |
| C10 | C9 | C13 | 116.0° | 118.5° |
| C9 | C10 | N11 | 105.6° | 106.9° |
| C9 | C10 | N16 | 126.0° | 118.6° |
| C9 | C13 | N14 | 120.1° | 118.4° |
| C9 | C13 | N17 | 119.3° | 120.8° |
| N11 | C10 | N16 | 128.4° | 134.5° |
| C10 | N11 | N12 | 115.9° | 109.4° |
| C10 | N11 | C24 | 121.0° | 125.3° |
| C10 | N16 | C15 | 111.0° | 120.7° |
| N12 | N11 | C24 | 123.1° | 125.3° |
| N11 | C24 | C25 | 108.4° | 109.5° |
| N11 | C24 | C29 | 112.3° | 109.5° |
| N11 | C24 | H24 | 109.9° | 109.5° |
| N14 | C13 | N17 | 120.6° | 120.8° |
| C13 | N14 | C15 | 118.1° | 121.1° |
| C13 | N17 | H17A | 109.5° | 120.0° |
| C13 | N17 | H17B | 109.5° | 120.0° |
| N14 | C15 | N16 | 128.7° | 122.7° |
| N14 | C15 | H15 | 115.6° | 118.6° |
| N16 | C15 | H15 | 115.6° | 118.7° |
| C19 | C18 | C23 | 120.1° | 119.9° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C18 | C23 | C22 | 119.6° | 119.9° |
| C18 | C23 | H23 | 120.2° | 120.0° |
| C19 | C20 | C21 | 120.1° | 120.0° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.3° | 120.2° |
| C21 | C20 | H20 | 119.9° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | C23 | 119.9° | 120.0° |
| C22 | C21 | H21 | 119.9° | 119.9° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C23 | C22 | H22 | 120.0° | 119.9° |
| C22 | C23 | H23 | 120.2° | 120.1° |
| C25 | C24 | C29 | 108.6° | 109.2° |
| C24 | C25 | C26 | 112.3° | 109.2° |
| C25 | C24 | H24 | 108.8° | 109.5° |
| C24 | C25 | H25A | 108.8° | 109.5° |
| C24 | C25 | H25B | 108.8° | 109.5° |
| C24 | C29 | N28 | 109.8° | 109.5° |
| C29 | C24 | H24 | 108.9° | 109.5° |
| C24 | C29 | H29A | 109.4° | 109.4° |
| C24 | C29 | H29B | 109.4° | 109.4° |
| C25 | C26 | C27 | 112.5° | 109.3° |
| C25 | C26 | H26A | 108.7° | 109.5° |
| C25 | C26 | H26B | 108.7° | 109.5° |
| C26 | C25 | H25A | 108.7° | 109.5° |
| C26 | C25 | H25B | 108.7° | 109.5° |
| C26 | C27 | N28 | 112.5° | 109.5° |
| C27 | C26 | H26A | 108.7° | 109.5° |
| C27 | C26 | H26B | 108.7° | 109.5° |
| C26 | C27 | H27A | 108.7° | 109.5° |
| C26 | C27 | H27B | 108.7° | 109.5° |
| C27 | N28 | C29 | 113.7° | 111.2° |
| N28 | C27 | H27A | 108.7° | 109.5° |
| N28 | C27 | H27B | 108.7° | 109.5° |
| C27 | N28 | H28 | 108.4° | 111.0° |
| N28 | C29 | H29A | 109.4° | 109.5° |
| N28 | C29 | H29B | 109.4° | 109.5° |
| C29 | N28 | H28 | 108.4° | 111.0° |
| H26A | C26 | H26B | 109.5° | 109.6° |
| H25A | C25 | H25B | 109.5° | 109.6° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| H29A | C29 | H29B | 109.4° | 109.5° |
| H17A | N17 | H17B | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C7 | 178.9° | 179.4° |
| O1 | C2 | C3 | C4 | 179.8° | 180.0° |
| O1 | C2 | C7 | C6 | 179.6° | 179.8° |
| C2 | O1 | C18 | C19 | 44.6° | 175.3° |
| C2 | O1 | C18 | C23 | 136.3° | 5.1° |
| O1 | C2 | C7 | H7 | 0.4° | 0.3° |
| O1 | C2 | C3 | H3 | 0.3° | 0.6° |
| C18 | O1 | C2 | C3 | 40.6° | 76.8° |
| C18 | O1 | C2 | C7 | 140.5° | 103.8° |
| O1 | C18 | C19 | C23 | 179.2° | 179.6° |
| O1 | C18 | C19 | C20 | 180.0° | 180.0° |
| O1 | C18 | C23 | C22 | 179.7° | 179.7° |
| O1 | C18 | C19 | H19 | 0.0° | 0.5° |
| O1 | C18 | C23 | H23 | 0.3° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.1° | 0.6° |
| C3 | C2 | C7 | C6 | 0.7° | 0.4° |
| C2 | C3 | C4 | H4 | 178.9° | 179.7° |
| C3 | C2 | C7 | H7 | 179.3° | 179.7° |
| C7 | C2 | C3 | C4 | 0.9° | 0.7° |
| C2 | C7 | C6 | C5 | 0.6° | 0.1° |
| C2 | C7 | C6 | H7 | 180.0° | 179.9° |
| C2 | C7 | C6 | H6 | 179.4° | 180.0° |
| C7 | C2 | C3 | H3 | 179.1° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.1° | 0.3° |
| C3 | C4 | C5 | C8 | 179.6° | 179.7° |
| C4 | C5 | C6 | C8 | 178.5° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.0° |
| C4 | C5 | C8 | C9 | 95.7° | 43.8° |
| C4 | C5 | C8 | N12 | 85.0° | 135.9° |
| C4 | C5 | C6 | H6 | 179.2° | 179.9° |
| C5 | C4 | C3 | H3 | 178.9° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | C8 | C9 | 82.9° | 136.2° |
| C6 | C5 | C8 | N12 | 96.5° | 44.1° |
| C6 | C5 | C4 | H4 | 179.0° | 180.0° |
| C5 | C6 | C7 | H7 | 179.3° | 180.0° |
| C8 | C5 | C6 | C7 | 179.4° | 180.0° |
| C5 | C8 | C9 | N12 | 179.4° | 179.8° |
| C5 | C8 | C9 | C10 | 179.5° | 180.0° |
| C5 | C8 | C9 | C13 | 0.6° | 0.0° |
| C5 | C8 | N12 | N11 | 179.3° | 180.0° |
| C8 | C5 | C4 | H4 | 0.4° | 0.1° |
| C8 | C5 | C6 | H6 | 0.6° | 0.0° |
| C8 | C9 | C10 | C13 | 179.9° | 180.0° |
| C8 | C9 | C10 | N11 | 0.2° | 0.2° |
| C8 | C9 | C10 | N16 | 179.8° | 179.9° |
| C9 | C8 | N12 | N11 | 0.1° | 0.2° |
| C8 | C9 | C13 | N14 | 179.7° | 180.0° |
| C8 | C9 | C13 | N17 | 0.1° | 0.0° |
| N12 | C8 | C9 | C10 | 0.0° | 0.2° |
| N12 | C8 | C9 | C13 | 179.9° | 179.8° |
| C8 | N12 | N11 | C10 | 0.3° | 0.1° |
| C8 | N12 | N11 | C24 | 179.6° | 179.8° |
| C9 | C10 | N11 | N16 | 180.0° | 179.9° |
| C9 | C10 | N11 | N12 | 0.3° | 0.1° |
| C9 | C10 | N11 | C24 | 179.6° | 180.0° |
| C10 | C9 | C13 | N14 | 0.2° | 0.0° |
| C10 | C9 | C13 | N17 | 179.9° | 180.0° |
| C9 | C10 | N16 | C15 | 0.0° | 0.2° |
| C13 | C9 | C10 | N11 | 179.9° | 179.8° |
| C13 | C9 | C10 | N16 | 0.1° | 0.1° |
| C9 | C13 | N14 | N17 | 179.8° | 180.0° |
| C9 | C13 | N14 | C15 | 0.1° | 0.0° |
| C9 | C13 | N17 | H17A | 179.7° | 166.1° |
| C9 | C13 | N17 | H17B | 60.2° | 13.9° |
| C10 | N11 | N12 | C24 | 179.3° | 179.9° |
| N11 | C10 | N16 | C15 | 179.9° | 179.7° |
| C10 | N11 | C24 | C25 | 95.5° | 120.0° |
| C10 | N11 | C24 | C29 | 144.6° | 120.3° |
| C10 | N11 | C24 | H24 | 23.3° | 0.2° |
| N16 | C10 | N11 | N12 | 179.7° | 179.9° |
| N16 | C10 | N11 | C24 | 0.4° | 0.2° |
| C10 | N16 | C15 | N14 | 0.2° | 0.2° |
| C10 | N16 | C15 | H15 | 179.8° | 179.9° |
| N12 | N11 | C24 | C25 | 83.7° | 59.9° |
| N12 | N11 | C24 | C29 | 36.2° | 59.9° |
| N12 | N11 | C24 | H24 | 157.5° | 179.9° |
| N11 | C24 | C25 | C29 | 122.2° | 119.9° |
| N11 | C24 | C25 | H24 | 119.5° | 120.2° |
| N11 | C24 | C29 | H24 | 121.9° | 120.1° |
| N11 | C24 | C25 | C26 | 176.3° | 177.6° |
| N11 | C24 | C29 | N28 | 179.7° | 179.1° |
| N11 | C24 | C25 | H25A | 63.3° | 62.5° |
| N11 | C24 | C25 | H25B | 55.9° | 57.7° |
| N11 | C24 | C29 | H29A | 59.6° | 59.1° |
| N11 | C24 | C29 | H29B | 60.2° | 60.8° |
| C13 | N14 | C15 | N16 | 0.1° | 0.1° |
| C13 | N14 | C15 | H15 | 179.8° | 179.8° |
| N14 | C13 | N17 | H17A | 0.0° | 13.8° |
| N14 | C13 | N17 | H17B | 120.0° | 166.2° |
| N17 | C13 | N14 | C15 | 179.8° | 180.0° |
| C13 | N17 | H17A | H17B | 120.0° | 180.0° |
| N14 | C15 | N16 | H15 | 180.0° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.5° |
| C18 | C19 | C20 | C21 | 0.9° | 0.0° |
| C19 | C18 | C23 | C22 | 0.5° | 0.7° |
| C18 | C19 | C20 | H20 | 179.1° | 179.8° |
| C19 | C18 | C23 | H23 | 179.5° | 179.8° |
| C23 | C18 | C19 | C20 | 0.8° | 0.5° |
| C18 | C23 | C22 | C21 | 0.2° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.5° |
| C18 | C23 | C22 | H22 | 179.8° | 179.5° |
| C23 | C18 | C19 | H19 | 179.2° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.6° | 0.3° |
| C19 | C20 | C21 | H21 | 179.4° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.2° | 0.1° |
| C20 | C21 | C22 | H22 | 179.7° | 180.0° |
| C21 | C20 | C19 | H19 | 179.1° | 179.4° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C22 | C21 | C20 | H20 | 179.4° | 179.9° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| C23 | C22 | C21 | H21 | 179.7° | 180.0° |
| C25 | C24 | C29 | H24 | 118.3° | 120.0° |
| C24 | C25 | C26 | H25A | 120.4° | 119.9° |
| C24 | C25 | C26 | H25B | 120.4° | 119.9° |
| C24 | C25 | C26 | C27 | 47.7° | 57.7° |
| C25 | C24 | C29 | N28 | 59.9° | 59.2° |
| C24 | C25 | C26 | H26A | 72.8° | 62.2° |
| C24 | C25 | C26 | H26B | 168.1° | 177.6° |
| C24 | C25 | H25A | H25B | 118.7° | 120.1° |
| C25 | C24 | C29 | H29A | 60.2° | 60.9° |
| C25 | C24 | C29 | H29B | 180.0° | 179.2° |
| C29 | C24 | C25 | C26 | 54.1° | 57.7° |
| C24 | C29 | N28 | C27 | 61.6° | 61.7° |
| C24 | C29 | N28 | H29A | 120.1° | 120.0° |
| C24 | C29 | N28 | H29B | 120.1° | 120.0° |
| C29 | C24 | C25 | H25A | 174.5° | 177.6° |
| C29 | C24 | C25 | H25B | 66.3° | 62.3° |
| C24 | C29 | H29A | H29B | 119.8° | 119.9° |
| C24 | C29 | N28 | H28 | 59.1° | 62.3° |
| C25 | C26 | C27 | H26A | 120.5° | 119.9° |
| C25 | C26 | C27 | H26B | 120.4° | 120.0° |
| C25 | C26 | C27 | N28 | 46.3° | 59.2° |
| C26 | C25 | C24 | H24 | 64.3° | 62.2° |
| C25 | C26 | H26A | H26B | 118.6° | 120.1° |
| C26 | C25 | H25A | H25B | 118.7° | 120.2° |
| C25 | C26 | C27 | H27A | 166.7° | 179.2° |
| C25 | C26 | C27 | H27B | 74.2° | 60.8° |
| C26 | C27 | N28 | H27A | 120.5° | 120.0° |
| C26 | C27 | N28 | H27B | 120.5° | 120.0° |
| C26 | C27 | N28 | C29 | 54.1° | 61.8° |
| C27 | C26 | H26A | H26B | 118.6° | 120.1° |
| C27 | C26 | C25 | H25A | 168.1° | 177.5° |
| C27 | C26 | C25 | H25B | 72.8° | 62.2° |
| C26 | C27 | H27A | H27B | 118.6° | 120.0° |
| C26 | C27 | N28 | H28 | 66.5° | 62.3° |
| C27 | N28 | C29 | H28 | 120.6° | 124.1° |
| N28 | C27 | C26 | H26A | 74.2° | 60.7° |
| N28 | C27 | C26 | H26B | 166.7° | 179.1° |
| N28 | C27 | H27A | H27B | 118.6° | 120.0° |
| C27 | N28 | C29 | H29A | 58.5° | 58.3° |
| C27 | N28 | C29 | H29B | 178.4° | 178.3° |
| N28 | C29 | C24 | H24 | 58.4° | 60.8° |
| C29 | N28 | C27 | H27A | 174.6° | 178.2° |
| C29 | N28 | C27 | H27B | 66.3° | 58.3° |
| N28 | C29 | H29A | H29B | 119.8° | 120.0° |
| H4 | C4 | C3 | H3 | 1.0° | 0.3° |
| H6 | C6 | C7 | H7 | 0.6° | 0.1° |
| H20 | C20 | C21 | H21 | 0.6° | 0.0° |
| H20 | C20 | C19 | H19 | 0.9° | 0.3° |
| H21 | C21 | C22 | H22 | 0.3° | 0.1° |
| H22 | C22 | C23 | H23 | 0.2° | 0.0° |
| H24 | C24 | C25 | H25A | 56.2° | 57.7° |
| H24 | C24 | C25 | H25B | 175.3° | 177.8° |
| H24 | C24 | C29 | H29A | 178.5° | 179.2° |
| H24 | C24 | C29 | H29B | 61.7° | 59.2° |
| H26A | C26 | C25 | H25A | 47.7° | 57.6° |
| H26A | C26 | C25 | H25B | 166.8° | 177.8° |
| H26A | C26 | C27 | H27A | 46.3° | 59.3° |
| H26A | C26 | C27 | H27B | 165.4° | 179.3° |
| H26B | C26 | C25 | H25A | 71.4° | 62.5° |
| H26B | C26 | C25 | H25B | 47.7° | 57.7° |
| H26B | C26 | C27 | H27A | 72.8° | 60.9° |
| H26B | C26 | C27 | H27B | 46.3° | 59.1° |
| H27A | C27 | N28 | H28 | 54.0° | 57.7° |
| H27B | C27 | N28 | H28 | 173.0° | 177.6° |
| H29A | C29 | N28 | H28 | 179.1° | 177.7° |
| H29B | C29 | N28 | H28 | 61.0° | 57.7° |
