A1IX7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.22Å | |
| CL6 | C5 | sing | 1.74Å | 1.74Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.49Å | |
| C2 | N11 | sing | 1.35Å | 1.38Å | |
| C3 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | N11 | sing | 1.47Å | 1.49Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| N11 | C12 | sing | 1.47Å | 1.49Å | |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | CL10 | sing | 1.74Å | 1.73Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.51Å | 1.50Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C17 | sing | 1.51Å | 1.51Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| O27 | C17 | doub | 1.21Å | 1.21Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N18 | sing | 1.35Å | 1.37Å | |
| C20 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| N18 | C19 | sing | 1.46Å | 1.47Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| N18 | H19 | sing | 0.97Å | 1.00Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 112.7° | 120.0° |
| O1 | C2 | N11 | 121.1° | 120.0° |
| CL6 | C5 | C4 | 121.9° | 119.9° |
| CL6 | C5 | C7 | 119.0° | 120.0° |
| C5 | C4 | C3 | 120.8° | 119.9° |
| C4 | C5 | C7 | 119.2° | 120.1° |
| C5 | C4 | H1 | 119.6° | 120.0° |
| C4 | C3 | C2 | 118.9° | 120.2° |
| C4 | C3 | C9 | 118.9° | 119.7° |
| C3 | C4 | H1 | 119.6° | 120.1° |
| C5 | C7 | C8 | 121.0° | 120.3° |
| C5 | C7 | H2 | 119.5° | 119.8° |
| C3 | C2 | N11 | 126.2° | 120.0° |
| C2 | C3 | C9 | 122.1° | 120.1° |
| C2 | N11 | C16 | 122.1° | 120.6° |
| C2 | N11 | C12 | 125.4° | 120.7° |
| C3 | C9 | C8 | 119.7° | 119.8° |
| C3 | C9 | CL10 | 122.8° | 120.1° |
| N11 | C16 | C15 | 108.6° | 108.8° |
| C16 | N11 | C12 | 112.5° | 118.7° |
| N11 | C16 | H8 | 109.7° | 109.6° |
| N11 | C16 | H9 | 109.7° | 109.6° |
| C16 | C15 | C14 | 108.1° | 109.3° |
| C16 | C15 | H6 | 109.8° | 109.5° |
| C16 | C15 | H7 | 109.8° | 109.5° |
| C15 | C16 | H8 | 109.7° | 109.6° |
| C15 | C16 | H9 | 109.7° | 109.5° |
| C7 | C8 | C9 | 120.4° | 120.1° |
| C8 | C7 | H2 | 119.5° | 119.9° |
| C7 | C8 | H3 | 119.8° | 119.9° |
| N11 | C12 | C13 | 111.8° | 108.8° |
| N11 | C12 | H4 | 108.9° | 109.6° |
| N11 | C12 | H5 | 108.9° | 109.7° |
| C8 | C9 | CL10 | 117.5° | 120.1° |
| C9 | C8 | H3 | 119.8° | 120.0° |
| C15 | C14 | C13 | 108.9° | 109.5° |
| C15 | C14 | C17 | 111.4° | 109.4° |
| C14 | C15 | H6 | 109.8° | 109.5° |
| C14 | C15 | H7 | 109.8° | 109.5° |
| C15 | C14 | H18 | 109.3° | 109.5° |
| C24 | C23 | C22 | 119.2° | 120.0° |
| C24 | C23 | C25 | 121.3° | 120.0° |
| C23 | C24 | H13 | 109.5° | 109.5° |
| C23 | C24 | H14 | 109.5° | 109.4° |
| C23 | C24 | H15 | 109.5° | 109.5° |
| C23 | C22 | C21 | 120.4° | 120.0° |
| C22 | C23 | C25 | 119.5° | 120.0° |
| C23 | C22 | H20 | 119.8° | 120.0° |
| C22 | C21 | C20 | 120.0° | 120.0° |
| C22 | C21 | H12 | 120.0° | 120.0° |
| C21 | C22 | H20 | 119.8° | 120.0° |
| C23 | C25 | C26 | 120.3° | 120.0° |
| C23 | C25 | H21 | 119.8° | 120.0° |
| C12 | C13 | C14 | 110.9° | 109.3° |
| C13 | C12 | H4 | 108.9° | 109.6° |
| C13 | C12 | H5 | 108.9° | 109.6° |
| C12 | C13 | H16 | 109.1° | 109.5° |
| C12 | C13 | H17 | 109.1° | 109.5° |
| C13 | C14 | C17 | 108.3° | 109.4° |
| C14 | C13 | H16 | 109.1° | 109.5° |
| C14 | C13 | H17 | 109.1° | 109.5° |
| C13 | C14 | H18 | 109.2° | 109.5° |
| C14 | C17 | O27 | 118.0° | 120.0° |
| C14 | C17 | N18 | 120.4° | 120.0° |
| C17 | C14 | H18 | 109.6° | 109.5° |
| C21 | C20 | C26 | 119.5° | 120.1° |
| C21 | C20 | C19 | 120.6° | 120.0° |
| C20 | C21 | H12 | 120.0° | 120.0° |
| O27 | C17 | N18 | 121.6° | 120.0° |
| C25 | C26 | C20 | 120.3° | 120.0° |
| C26 | C25 | H21 | 119.8° | 120.0° |
| C25 | C26 | H22 | 119.9° | 119.9° |
| C17 | N18 | C19 | 124.1° | 119.9° |
| C17 | N18 | H19 | 117.9° | 120.0° |
| C26 | C20 | C19 | 119.9° | 120.0° |
| C20 | C26 | H22 | 119.8° | 120.1° |
| C20 | C19 | N18 | 113.5° | 109.4° |
| C20 | C19 | H10 | 108.5° | 109.4° |
| C20 | C19 | H11 | 108.4° | 109.4° |
| N18 | C19 | H10 | 108.4° | 109.5° |
| N18 | C19 | H11 | 108.5° | 109.5° |
| C19 | N18 | H19 | 118.0° | 120.1° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.7° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H13 | C24 | H14 | 109.5° | 109.4° |
| H13 | C24 | H15 | 109.5° | 109.5° |
| H14 | C24 | H15 | 109.4° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C4 | 58.6° | 125.9° |
| O1 | C2 | C3 | N11 | 179.6° | 179.7° |
| O1 | C2 | C3 | C9 | 119.2° | 53.8° |
| O1 | C2 | N11 | C16 | 0.9° | 174.3° |
| O1 | C2 | N11 | C12 | 179.4° | 5.7° |
| CL6 | C5 | C4 | C7 | 179.6° | 179.9° |
| CL6 | C5 | C4 | C3 | 179.5° | 180.0° |
| CL6 | C5 | C7 | C8 | 179.4° | 180.0° |
| CL6 | C5 | C4 | H1 | 0.5° | 0.0° |
| CL6 | C5 | C7 | H2 | 0.6° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 179.1° | 180.0° |
| C5 | C4 | C3 | C9 | 1.1° | 0.3° |
| C4 | C5 | C7 | C8 | 1.0° | 0.0° |
| C4 | C5 | C7 | H2 | 179.1° | 180.0° |
| C3 | C4 | C5 | C7 | 0.8° | 0.1° |
| C4 | C3 | C2 | C9 | 177.9° | 179.7° |
| C4 | C3 | C2 | N11 | 121.0° | 53.8° |
| C4 | C3 | C9 | C8 | 1.5° | 0.6° |
| C4 | C3 | C9 | CL10 | 179.9° | 179.7° |
| C5 | C7 | C8 | H2 | 180.0° | 180.0° |
| C5 | C7 | C8 | C9 | 1.4° | 0.3° |
| C7 | C5 | C4 | H1 | 179.2° | 179.9° |
| C5 | C7 | C8 | H3 | 178.6° | 180.0° |
| C3 | C2 | N11 | C16 | 179.5° | 6.0° |
| C3 | C2 | N11 | C12 | 1.0° | 173.9° |
| C2 | C3 | C9 | C8 | 179.4° | 179.7° |
| C2 | C3 | C9 | CL10 | 2.0° | 0.0° |
| C2 | C3 | C4 | H1 | 0.9° | 0.0° |
| N11 | C2 | C3 | C9 | 61.1° | 126.5° |
| C2 | N11 | C16 | C12 | 178.7° | 179.9° |
| C2 | N11 | C16 | C15 | 121.2° | 126.5° |
| C2 | N11 | C12 | C13 | 127.1° | 126.4° |
| C2 | N11 | C12 | H4 | 6.7° | 6.6° |
| C2 | N11 | C12 | H5 | 112.6° | 113.7° |
| C2 | N11 | C16 | H8 | 118.9° | 6.7° |
| C2 | N11 | C16 | H9 | 1.3° | 113.8° |
| C3 | C9 | C8 | C7 | 1.6° | 0.6° |
| C3 | C9 | C8 | CL10 | 178.7° | 179.7° |
| C9 | C3 | C4 | H1 | 178.9° | 179.7° |
| C3 | C9 | C8 | H3 | 178.3° | 179.7° |
| N11 | C16 | C15 | H8 | 119.9° | 119.8° |
| N11 | C16 | C15 | H9 | 119.9° | 119.8° |
| N11 | C16 | C15 | C14 | 63.7° | 54.6° |
| C16 | N11 | C12 | C13 | 54.3° | 53.7° |
| C16 | N11 | C12 | H4 | 174.7° | 173.5° |
| C16 | N11 | C12 | H5 | 66.0° | 66.3° |
| N11 | C16 | C15 | H6 | 176.5° | 174.6° |
| N11 | C16 | C15 | H7 | 56.1° | 65.3° |
| N11 | C16 | H8 | H9 | 120.4° | 120.4° |
| C15 | C16 | N11 | C12 | 60.1° | 53.6° |
| C16 | C15 | C14 | H6 | 119.8° | 120.0° |
| C16 | C15 | C14 | H7 | 119.8° | 119.9° |
| C16 | C15 | C14 | C13 | 62.2° | 61.3° |
| C16 | C15 | C14 | C17 | 178.4° | 178.7° |
| C16 | C15 | H6 | H7 | 120.6° | 120.1° |
| C15 | C16 | H8 | H9 | 120.4° | 120.3° |
| C16 | C15 | C14 | H18 | 57.1° | 58.7° |
| C7 | C8 | C9 | H3 | 180.0° | 179.7° |
| C7 | C8 | C9 | CL10 | 179.7° | 179.7° |
| N11 | C12 | C13 | H4 | 120.3° | 119.8° |
| N11 | C12 | C13 | H5 | 120.3° | 120.0° |
| N11 | C12 | C13 | C14 | 51.8° | 54.7° |
| N11 | C12 | H4 | H5 | 119.0° | 120.4° |
| C12 | N11 | C16 | H8 | 59.8° | 173.4° |
| C12 | N11 | C16 | H9 | 180.0° | 66.1° |
| N11 | C12 | C13 | H16 | 68.4° | 65.3° |
| N11 | C12 | C13 | H17 | 172.0° | 174.6° |
| C9 | C8 | C7 | H2 | 178.7° | 179.7° |
| CL10 | C9 | C8 | H3 | 0.4° | 0.0° |
| C15 | C14 | C13 | C12 | 56.2° | 61.4° |
| C15 | C14 | C13 | C17 | 121.3° | 120.0° |
| C15 | C14 | C13 | H18 | 119.4° | 120.0° |
| C15 | C14 | C17 | H18 | 121.1° | 120.0° |
| C15 | C14 | C17 | O27 | 55.8° | 0.0° |
| C15 | C14 | C17 | N18 | 126.1° | 180.0° |
| C14 | C15 | H6 | H7 | 120.6° | 120.1° |
| C14 | C15 | C16 | H8 | 56.2° | 174.5° |
| C14 | C15 | C16 | H9 | 176.4° | 65.2° |
| C15 | C14 | C13 | H16 | 64.0° | 58.6° |
| C15 | C14 | C13 | H17 | 176.4° | 178.7° |
| C24 | C23 | C22 | C25 | 179.8° | 179.2° |
| C24 | C23 | C22 | C21 | 179.9° | 179.8° |
| C24 | C23 | C25 | C26 | 179.9° | 180.0° |
| C23 | C24 | H13 | H14 | 120.0° | 119.9° |
| C23 | C24 | H13 | H15 | 120.0° | 120.0° |
| C23 | C24 | H14 | H15 | 120.0° | 120.0° |
| C24 | C23 | C22 | H20 | 0.1° | 0.2° |
| C24 | C23 | C25 | H21 | 0.1° | 0.0° |
| C23 | C22 | C21 | H20 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C22 | C23 | C25 | C26 | 0.1° | 0.8° |
| C23 | C22 | C21 | H12 | 179.7° | 179.7° |
| C22 | C23 | C24 | H13 | 90.1° | 90.7° |
| C22 | C23 | C24 | H14 | 149.9° | 29.2° |
| C22 | C23 | C24 | H15 | 29.9° | 149.2° |
| C22 | C23 | C25 | H21 | 179.9° | 179.2° |
| C21 | C22 | C23 | C25 | 0.0° | 0.6° |
| C22 | C21 | C20 | H12 | 180.0° | 179.8° |
| C22 | C21 | C20 | C26 | 0.7° | 0.3° |
| C22 | C21 | C20 | C19 | 179.6° | 179.8° |
| C23 | C25 | C26 | H21 | 180.0° | 180.0° |
| C23 | C25 | C26 | C20 | 0.5° | 0.5° |
| C25 | C23 | C24 | H13 | 90.1° | 90.0° |
| C25 | C23 | C24 | H14 | 29.9° | 150.0° |
| C25 | C23 | C24 | H15 | 149.9° | 30.0° |
| C25 | C23 | C22 | H20 | 180.0° | 179.5° |
| C23 | C25 | C26 | H22 | 179.5° | 179.5° |
| C12 | C13 | C14 | H16 | 120.2° | 119.9° |
| C12 | C13 | C14 | H17 | 120.2° | 119.9° |
| C12 | C13 | C14 | C17 | 177.5° | 178.7° |
| C13 | C12 | H4 | H5 | 119.0° | 120.3° |
| C12 | C13 | H16 | H17 | 119.4° | 120.1° |
| C12 | C13 | C14 | H18 | 63.2° | 58.7° |
| C13 | C14 | C17 | H18 | 119.1° | 120.0° |
| C13 | C14 | C17 | O27 | 63.9° | 120.0° |
| C13 | C14 | C17 | N18 | 114.1° | 60.0° |
| C14 | C13 | C12 | H4 | 172.1° | 174.5° |
| C14 | C13 | C12 | H5 | 68.5° | 65.3° |
| C13 | C14 | C15 | H6 | 178.1° | 178.7° |
| C13 | C14 | C15 | H7 | 57.6° | 58.6° |
| C14 | C13 | H16 | H17 | 119.4° | 120.1° |
| C14 | C17 | O27 | N18 | 178.0° | 180.0° |
| C14 | C17 | N18 | C19 | 179.0° | 180.0° |
| C17 | C14 | C15 | H6 | 58.6° | 58.7° |
| C17 | C14 | C15 | H7 | 61.8° | 61.4° |
| C17 | C14 | C13 | H16 | 57.3° | 61.4° |
| C17 | C14 | C13 | H17 | 62.3° | 58.7° |
| C14 | C17 | N18 | H19 | 1.0° | 0.0° |
| C21 | C20 | C26 | C25 | 0.8° | 0.0° |
| C21 | C20 | C26 | C19 | 178.9° | 180.0° |
| C21 | C20 | C19 | N18 | 44.7° | 90.0° |
| C21 | C20 | C19 | H10 | 75.9° | 30.0° |
| C21 | C20 | C19 | H11 | 165.3° | 150.0° |
| C20 | C21 | C22 | H20 | 179.7° | 180.0° |
| C21 | C20 | C26 | H22 | 179.2° | 180.0° |
| O27 | C17 | N18 | C19 | 1.0° | 0.0° |
| O27 | C17 | C14 | H18 | 177.0° | 120.0° |
| O27 | C17 | N18 | H19 | 179.0° | 180.0° |
| C25 | C26 | C20 | H22 | 180.0° | 180.0° |
| C25 | C26 | C20 | C19 | 179.7° | 180.0° |
| C17 | N18 | C19 | C20 | 56.5° | 180.0° |
| C17 | N18 | C19 | H19 | 180.0° | 180.0° |
| C17 | N18 | C19 | H10 | 177.1° | 60.1° |
| C17 | N18 | C19 | H11 | 64.1° | 60.0° |
| N18 | C17 | C14 | H18 | 5.0° | 60.0° |
| C26 | C20 | C19 | N18 | 134.2° | 90.0° |
| C26 | C20 | C19 | H10 | 105.2° | 149.9° |
| C26 | C20 | C19 | H11 | 13.6° | 30.0° |
| C26 | C20 | C21 | H12 | 179.3° | 180.0° |
| C20 | C26 | C25 | H21 | 179.5° | 179.5° |
| C20 | C19 | N18 | H10 | 120.6° | 120.0° |
| C20 | C19 | N18 | H11 | 120.6° | 120.0° |
| C20 | C19 | H10 | H11 | 118.1° | 119.9° |
| C19 | C20 | C21 | H12 | 0.4° | 0.0° |
| C20 | C19 | N18 | H19 | 123.5° | 0.0° |
| C19 | C20 | C26 | H22 | 0.3° | 0.0° |
| N18 | C19 | H10 | H11 | 118.2° | 120.1° |
| H2 | C7 | C8 | H3 | 1.4° | 0.0° |
| H4 | C12 | C13 | H16 | 51.9° | 54.5° |
| H4 | C12 | C13 | H17 | 67.7° | 65.6° |
| H5 | C12 | C13 | H16 | 171.3° | 174.7° |
| H5 | C12 | C13 | H17 | 51.7° | 54.6° |
| H6 | C15 | C16 | H8 | 63.6° | 65.6° |
| H6 | C15 | C16 | H9 | 56.7° | 54.8° |
| H6 | C15 | C14 | H18 | 62.6° | 61.3° |
| H7 | C15 | C16 | H8 | 176.0° | 54.5° |
| H7 | C15 | C16 | H9 | 63.8° | 174.9° |
| H7 | C15 | C14 | H18 | 176.9° | 178.6° |
| H10 | C19 | N18 | H19 | 2.9° | 120.0° |
| H11 | C19 | N18 | H19 | 115.9° | 120.0° |
| H12 | C21 | C22 | H20 | 0.3° | 0.2° |
| H13 | C24 | H14 | H15 | 120.0° | 120.0° |
| H16 | C13 | C14 | H18 | 176.7° | 178.6° |
| H17 | C13 | C14 | H18 | 57.1° | 61.3° |
| H21 | C25 | C26 | H22 | 0.5° | 0.5° |
