A1I70
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | O24 | sing | 1.36Å | 1.35Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | O11 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | doub | 1.35Å | 1.31Å | |
| C8 | C9 | sing | 1.46Å | 1.48Å | |
| C9 | O10 | doub | 1.22Å | 1.24Å | |
| C9 | N23 | sing | 1.35Å | 1.35Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| C19 | N23 | sing | 1.46Å | 1.46Å | |
| C20 | O21 | doub | 1.21Å | 1.24Å | |
| C20 | O22 | sing | 1.34Å | 1.26Å | |
| O24 | C25 | sing | 1.43Å | 1.42Å | |
| C4 | H27 | sing | 1.08Å | 1.08Å | |
| C5 | H28 | sing | 1.08Å | 1.08Å | |
| C7 | H29 | sing | 1.08Å | 1.08Å | |
| C8 | H30 | sing | 1.08Å | 1.08Å | |
| C13 | H33 | sing | 1.08Å | 1.08Å | |
| C17 | H36 | sing | 1.08Å | 1.08Å | |
| C1 | H26 | sing | 1.08Å | 1.08Å | |
| C12 | H32 | sing | 1.08Å | 1.08Å | |
| C14 | H34 | sing | 1.08Å | 1.08Å | |
| C16 | H35 | sing | 1.08Å | 1.08Å | |
| C18 | H38 | sing | 1.09Å | 1.10Å | |
| C18 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| N23 | H41 | sing | 0.97Å | 1.00Å | |
| O11 | H31 | sing | 0.97Å | 0.95Å | |
| O22 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.7° | 119.8° |
| C1 | C2 | C3 | 120.7° | 120.1° |
| C1 | C2 | O24 | 124.2° | 120.0° |
| C2 | C1 | H26 | 119.6° | 120.1° |
| C1 | C6 | C5 | 118.4° | 119.8° |
| C1 | C6 | C7 | 114.7° | 120.1° |
| C6 | C1 | H26 | 119.7° | 120.1° |
| C3 | C2 | O24 | 114.7° | 119.9° |
| C2 | C3 | C4 | 118.9° | 120.1° |
| C2 | C3 | O11 | 118.6° | 120.0° |
| C2 | O24 | C25 | 116.8° | 117.0° |
| C4 | C3 | O11 | 122.5° | 119.9° |
| C3 | C4 | C5 | 120.3° | 120.2° |
| C3 | C4 | H27 | 119.8° | 119.9° |
| C3 | O11 | H31 | 109.5° | 114.1° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C5 | C4 | H27 | 119.8° | 119.9° |
| C4 | C5 | H28 | 119.5° | 120.0° |
| C5 | C6 | C7 | 126.6° | 120.1° |
| C6 | C5 | H28 | 119.5° | 120.0° |
| C6 | C7 | C8 | 129.9° | 120.0° |
| C6 | C7 | H29 | 115.1° | 120.0° |
| C7 | C8 | C9 | 123.1° | 120.0° |
| C8 | C7 | H29 | 115.1° | 120.0° |
| C7 | C8 | H30 | 118.4° | 120.1° |
| C8 | C9 | O10 | 122.2° | 120.0° |
| C8 | C9 | N23 | 116.0° | 120.0° |
| C9 | C8 | H30 | 118.5° | 120.0° |
| O10 | C9 | N23 | 121.8° | 120.0° |
| C9 | N23 | C19 | 118.8° | 120.0° |
| C9 | N23 | H41 | 120.6° | 120.0° |
| C13 | C12 | C17 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.0° |
| C12 | C13 | H33 | 119.9° | 120.0° |
| C13 | C12 | H32 | 120.2° | 120.0° |
| C12 | C17 | C16 | 120.3° | 120.0° |
| C12 | C17 | H36 | 119.9° | 120.0° |
| C17 | C12 | H32 | 120.2° | 120.0° |
| C13 | C14 | C15 | 120.6° | 120.0° |
| C14 | C13 | H33 | 119.9° | 120.0° |
| C13 | C14 | H34 | 119.7° | 120.0° |
| C14 | C15 | C16 | 118.5° | 120.0° |
| C14 | C15 | C18 | 120.9° | 120.0° |
| C15 | C14 | H34 | 119.7° | 120.0° |
| C16 | C15 | C18 | 120.6° | 120.0° |
| C15 | C16 | C17 | 120.7° | 120.0° |
| C15 | C16 | H35 | 119.7° | 120.0° |
| C15 | C18 | C19 | 113.9° | 109.5° |
| C15 | C18 | H38 | 108.4° | 109.5° |
| C15 | C18 | H37 | 108.4° | 109.5° |
| C16 | C17 | H36 | 119.9° | 120.0° |
| C17 | C16 | H35 | 119.6° | 120.0° |
| C18 | C19 | C20 | 105.5° | 109.5° |
| C18 | C19 | N23 | 112.5° | 109.5° |
| C19 | C18 | H38 | 108.3° | 109.5° |
| C19 | C18 | H37 | 108.4° | 109.4° |
| C18 | C19 | H39 | 108.2° | 109.4° |
| C20 | C19 | N23 | 113.1° | 109.5° |
| C19 | C20 | O21 | 117.7° | 120.0° |
| C19 | C20 | O22 | 116.7° | 120.0° |
| C20 | C19 | H39 | 108.2° | 109.5° |
| N23 | C19 | H39 | 109.2° | 109.4° |
| C19 | N23 | H41 | 120.6° | 120.0° |
| O21 | C20 | O22 | 125.5° | 120.0° |
| C20 | O22 | H1 | 109.5° | 117.0° |
| O24 | C25 | H44 | 109.5° | 109.4° |
| O24 | C25 | H42 | 109.5° | 109.5° |
| O24 | C25 | H43 | 109.5° | 109.5° |
| H38 | C18 | H37 | 109.5° | 109.5° |
| H44 | C25 | H42 | 109.5° | 109.4° |
| H44 | C25 | H43 | 109.5° | 109.4° |
| H42 | C25 | H43 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H26 | 180.0° | 179.7° |
| C1 | C2 | C3 | O24 | 173.7° | 179.8° |
| C1 | C2 | C3 | C4 | 0.5° | 0.5° |
| C1 | C2 | C3 | O11 | 177.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | C7 | 173.7° | 179.9° |
| C1 | C2 | O24 | C25 | 7.9° | 0.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.2° |
| C6 | C1 | C2 | O24 | 172.5° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | C7 | 173.4° | 179.9° |
| C1 | C6 | C7 | C8 | 164.7° | 180.0° |
| C1 | C6 | C5 | H28 | 179.6° | 180.0° |
| C1 | C6 | C7 | H29 | 15.3° | 0.0° |
| C2 | C3 | C4 | O11 | 178.4° | 179.6° |
| C2 | C3 | C4 | C5 | 0.4° | 0.5° |
| C3 | C2 | O24 | C25 | 165.5° | 179.7° |
| C2 | C3 | C4 | H27 | 179.6° | 179.7° |
| C3 | C2 | C1 | H26 | 179.4° | 180.0° |
| C2 | C3 | O11 | H31 | 180.0° | 90.0° |
| O24 | C2 | C3 | C4 | 173.1° | 179.8° |
| O24 | C2 | C3 | O11 | 8.4° | 0.2° |
| O24 | C2 | C1 | H26 | 7.6° | 0.3° |
| C2 | O24 | C25 | H44 | 180.0° | 60.0° |
| C2 | O24 | C25 | H42 | 60.0° | 59.9° |
| C2 | O24 | C25 | H43 | 60.0° | 180.0° |
| C3 | C4 | C5 | H27 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C3 | C4 | C5 | H28 | 179.7° | 179.8° |
| C4 | C3 | O11 | H31 | 1.6° | 90.5° |
| O11 | C3 | C4 | C5 | 178.0° | 180.0° |
| O11 | C3 | C4 | H27 | 2.0° | 0.1° |
| C4 | C5 | C6 | H28 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 173.0° | 179.9° |
| C5 | C6 | C7 | C8 | 21.8° | 0.0° |
| C6 | C5 | C4 | H27 | 179.7° | 179.9° |
| C5 | C6 | C7 | H29 | 158.3° | 180.0° |
| C5 | C6 | C1 | H26 | 179.5° | 179.7° |
| C6 | C7 | C8 | H29 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.5° | 180.0° |
| C7 | C6 | C5 | H28 | 7.0° | 0.1° |
| C6 | C7 | C8 | H30 | 0.5° | 0.0° |
| C7 | C6 | C1 | H26 | 6.3° | 0.3° |
| C7 | C8 | C9 | H30 | 180.0° | 180.0° |
| C7 | C8 | C9 | O10 | 178.1° | 0.0° |
| C7 | C8 | C9 | N23 | 1.5° | 180.0° |
| C8 | C9 | O10 | N23 | 179.6° | 180.0° |
| C8 | C9 | N23 | C19 | 179.7° | 180.0° |
| C9 | C8 | C7 | H29 | 0.6° | 0.0° |
| C8 | C9 | N23 | H41 | 0.3° | 0.0° |
| O10 | C9 | N23 | C19 | 0.1° | 0.0° |
| O10 | C9 | C8 | H30 | 1.9° | 180.0° |
| O10 | C9 | N23 | H41 | 179.9° | 180.0° |
| C9 | N23 | C19 | C18 | 113.6° | 155.0° |
| C9 | N23 | C19 | C20 | 127.0° | 85.0° |
| C9 | N23 | C19 | H41 | 180.0° | 180.0° |
| N23 | C9 | C8 | H30 | 178.5° | 0.0° |
| C9 | N23 | C19 | H39 | 6.5° | 35.0° |
| C13 | C12 | C17 | H32 | 180.0° | 179.9° |
| C12 | C13 | C14 | H33 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C13 | C12 | C17 | C16 | 0.0° | 0.5° |
| C13 | C12 | C17 | H36 | 180.0° | 179.9° |
| C12 | C13 | C14 | H34 | 179.8° | 179.7° |
| C17 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C17 | C16 | C15 | 0.0° | 0.8° |
| C12 | C17 | C16 | H36 | 180.0° | 179.5° |
| C17 | C12 | C13 | H33 | 179.9° | 179.8° |
| C12 | C17 | C16 | H35 | 180.0° | 179.2° |
| C13 | C14 | C15 | H34 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | C18 | 179.2° | 179.5° |
| C14 | C13 | C12 | H32 | 179.9° | 180.0° |
| C14 | C15 | C16 | C18 | 179.4° | 179.5° |
| C14 | C15 | C16 | C17 | 0.1° | 0.5° |
| C14 | C15 | C18 | C19 | 78.2° | 90.6° |
| C15 | C14 | C13 | H33 | 179.8° | 180.0° |
| C14 | C15 | C16 | H35 | 179.9° | 179.5° |
| C14 | C15 | C18 | H38 | 42.4° | 29.5° |
| C14 | C15 | C18 | H37 | 161.2° | 149.5° |
| C15 | C16 | C17 | H35 | 180.0° | 180.0° |
| C16 | C15 | C18 | C19 | 101.2° | 89.9° |
| C15 | C16 | C17 | H36 | 180.0° | 179.8° |
| C16 | C15 | C14 | H34 | 179.9° | 180.0° |
| C16 | C15 | C18 | H38 | 138.2° | 150.0° |
| C16 | C15 | C18 | H37 | 19.4° | 30.0° |
| C18 | C15 | C16 | C17 | 179.3° | 180.0° |
| C15 | C18 | C19 | H38 | 120.6° | 120.1° |
| C15 | C18 | C19 | H37 | 120.6° | 120.0° |
| C15 | C18 | C19 | C20 | 159.9° | 175.0° |
| C15 | C18 | C19 | N23 | 76.4° | 64.9° |
| C18 | C15 | C14 | H34 | 0.8° | 0.5° |
| C18 | C15 | C16 | H35 | 0.7° | 0.0° |
| C15 | C18 | H38 | H37 | 118.0° | 120.0° |
| C15 | C18 | C19 | H39 | 44.3° | 55.0° |
| C16 | C17 | C12 | H32 | 180.0° | 179.4° |
| C18 | C19 | C20 | N23 | 123.3° | 120.1° |
| C18 | C19 | C20 | H39 | 115.6° | 120.0° |
| C18 | C19 | N23 | H39 | 120.1° | 119.9° |
| C18 | C19 | C20 | O21 | 81.2° | 120.0° |
| C18 | C19 | C20 | O22 | 95.0° | 60.0° |
| C19 | C18 | H38 | H37 | 118.0° | 119.9° |
| C18 | C19 | N23 | H41 | 66.4° | 25.0° |
| C20 | C19 | N23 | H39 | 120.5° | 120.0° |
| C19 | C20 | O21 | O22 | 175.9° | 180.0° |
| C20 | C19 | C18 | H38 | 39.3° | 54.9° |
| C20 | C19 | C18 | H37 | 79.4° | 65.0° |
| C20 | C19 | N23 | H41 | 53.0° | 95.0° |
| C19 | C20 | O22 | H1 | 175.9° | 180.0° |
| N23 | C19 | C20 | O21 | 42.1° | 0.0° |
| N23 | C19 | C20 | O22 | 141.7° | 180.0° |
| N23 | C19 | C18 | H38 | 163.0° | 175.0° |
| N23 | C19 | C18 | H37 | 44.3° | 55.0° |
| O21 | C20 | C19 | H39 | 163.2° | 120.0° |
| O21 | C20 | O22 | H1 | 0.0° | 0.1° |
| O22 | C20 | C19 | H39 | 20.6° | 60.0° |
| O24 | C25 | H44 | H42 | 120.0° | 120.0° |
| O24 | C25 | H44 | H43 | 120.0° | 120.0° |
| O24 | C25 | H42 | H43 | 120.0° | 120.1° |
| H27 | C4 | C5 | H28 | 0.3° | 0.0° |
| H29 | C7 | C8 | H30 | 179.4° | 180.0° |
| H33 | C13 | C12 | H32 | 0.1° | 0.3° |
| H33 | C13 | C14 | H34 | 0.2° | 0.0° |
| H36 | C17 | C12 | H32 | 0.0° | 0.0° |
| H36 | C17 | C16 | H35 | 0.0° | 0.2° |
| H38 | C18 | C19 | H39 | 76.3° | 65.1° |
| H37 | C18 | C19 | H39 | 165.0° | 175.0° |
| H39 | C19 | N23 | H41 | 173.5° | 145.0° |
| H44 | C25 | H42 | H43 | 120.0° | 120.0° |
