A1IA0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C15 | sing | 1.43Å | 1.44Å | |
| O7 | C9 | sing | 1.36Å | 1.37Å | |
| C15 | C6 | sing | 1.51Å | 1.51Å | |
| O14 | C6 | doub | 1.21Å | 1.23Å | |
| C6 | N2 | sing | 1.35Å | 1.35Å | |
| C9 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.40Å | 1.40Å | |
| C4 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C1 | sing | 1.48Å | 1.49Å | |
| C19 | C12 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C12 | N3 | sing | 1.47Å | 1.47Å | |
| C17 | C20 | sing | 1.53Å | 1.54Å | |
| C17 | C21 | sing | 1.51Å | 1.51Å | |
| C1 | N3 | sing | 1.35Å | 1.35Å | |
| C1 | O10 | doub | 1.22Å | 1.22Å | |
| N3 | C11 | sing | 1.47Å | 1.47Å | |
| C20 | C18 | sing | 1.53Å | 1.53Å | |
| C21 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C11 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | 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) |
| C15 | O7 | C9 | 114.0° | 116.5° |
| O7 | C15 | C6 | 112.0° | 109.6° |
| O7 | C15 | H8 | 108.8° | 109.4° |
| O7 | C15 | H9 | 108.8° | 109.4° |
| O7 | C9 | C16 | 118.3° | 120.5° |
| O7 | C9 | C4 | 120.7° | 119.4° |
| C15 | C6 | O14 | 121.4° | 120.1° |
| C15 | C6 | N2 | 116.4° | 119.7° |
| C6 | C15 | H8 | 108.8° | 109.9° |
| C6 | C15 | H9 | 108.8° | 109.2° |
| O14 | C6 | N2 | 122.2° | 120.1° |
| C6 | N2 | C4 | 122.3° | 119.0° |
| C6 | N2 | H2 | 118.9° | 120.5° |
| C16 | C9 | C4 | 121.0° | 120.1° |
| C9 | C16 | C13 | 119.1° | 120.0° |
| C9 | C16 | H10 | 120.5° | 120.0° |
| C9 | C4 | N2 | 117.6° | 119.3° |
| C9 | C4 | C8 | 119.7° | 120.1° |
| C16 | C13 | C5 | 120.8° | 120.2° |
| C16 | C13 | H7 | 119.6° | 119.9° |
| C13 | C16 | H10 | 120.4° | 120.0° |
| N2 | C4 | C8 | 122.4° | 120.6° |
| C4 | N2 | H2 | 118.8° | 120.5° |
| C4 | C8 | C5 | 119.4° | 119.7° |
| C4 | C8 | H1 | 120.3° | 120.2° |
| C13 | C5 | C8 | 119.5° | 119.9° |
| C13 | C5 | C1 | 117.5° | 120.1° |
| C5 | C13 | H7 | 119.6° | 119.9° |
| C8 | C5 | C1 | 122.0° | 120.0° |
| C5 | C8 | H1 | 120.3° | 120.2° |
| C5 | C1 | N3 | 119.5° | 120.0° |
| C5 | C1 | O10 | 118.9° | 120.0° |
| C12 | C19 | C20 | 113.0° | 109.3° |
| C19 | C12 | N3 | 111.9° | 108.8° |
| C19 | C12 | H5 | 108.9° | 109.6° |
| C19 | C12 | H6 | 108.9° | 109.7° |
| C12 | C19 | H15 | 108.6° | 109.5° |
| C12 | C19 | H16 | 108.6° | 109.5° |
| C19 | C20 | C17 | 110.8° | 109.5° |
| C19 | C20 | C18 | 109.0° | 109.7° |
| C20 | C19 | H15 | 108.6° | 109.7° |
| C20 | C19 | H16 | 108.6° | 109.5° |
| C19 | C20 | H17 | 108.0° | 109.5° |
| C12 | N3 | C1 | 125.4° | 120.7° |
| C12 | N3 | C11 | 112.9° | 118.7° |
| N3 | C12 | H5 | 108.9° | 109.6° |
| N3 | C12 | H6 | 108.8° | 109.6° |
| C20 | C17 | C21 | 118.2° | 109.4° |
| C17 | C20 | C18 | 112.9° | 109.6° |
| C20 | C17 | H11 | 107.3° | 109.4° |
| C20 | C17 | H12 | 107.2° | 109.5° |
| C17 | C20 | H17 | 107.9° | 109.5° |
| C17 | C21 | C23 | 120.0° | 120.0° |
| C17 | C21 | C22 | 121.5° | 120.0° |
| C21 | C17 | H11 | 107.2° | 109.5° |
| C21 | C17 | H12 | 107.2° | 109.5° |
| N3 | C1 | O10 | 121.6° | 120.0° |
| C1 | N3 | C11 | 120.6° | 120.6° |
| N3 | C11 | C18 | 111.0° | 108.8° |
| N3 | C11 | H3 | 109.1° | 109.6° |
| N3 | C11 | H4 | 109.1° | 109.6° |
| C20 | C18 | C11 | 111.7° | 109.3° |
| C20 | C18 | H13 | 108.9° | 109.5° |
| C20 | C18 | H14 | 108.9° | 109.5° |
| C18 | C20 | H17 | 108.0° | 109.1° |
| C23 | C21 | C22 | 118.2° | 120.0° |
| C21 | C23 | C24 | 120.9° | 120.0° |
| C21 | C23 | H19 | 119.6° | 120.0° |
| C21 | C22 | C25 | 120.8° | 120.0° |
| C21 | C22 | H18 | 119.6° | 120.0° |
| C18 | C11 | H3 | 109.1° | 109.5° |
| C18 | C11 | H4 | 109.1° | 109.7° |
| C11 | C18 | H13 | 108.9° | 109.5° |
| C11 | C18 | H14 | 108.9° | 109.5° |
| C23 | C24 | C26 | 120.2° | 120.0° |
| C24 | C23 | H19 | 119.6° | 120.0° |
| C23 | C24 | H20 | 119.9° | 120.0° |
| C22 | C25 | C26 | 120.2° | 120.0° |
| C25 | C22 | H18 | 119.6° | 120.0° |
| C22 | C25 | H21 | 119.9° | 120.0° |
| C24 | C26 | C25 | 119.7° | 120.0° |
| C26 | C24 | H20 | 119.9° | 120.0° |
| C24 | C26 | H22 | 120.2° | 120.0° |
| C26 | C25 | H21 | 119.9° | 120.0° |
| C25 | C26 | H22 | 120.2° | 120.0° |
| H3 | C11 | H4 | 109.4° | 109.6° |
| H5 | C12 | H6 | 109.5° | 109.6° |
| H8 | C15 | H9 | 109.4° | 109.4° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.4° | 109.6° |
| H15 | C19 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C15 | C6 | H8 | 120.4° | 120.2° |
| O7 | C15 | C6 | H9 | 120.4° | 119.8° |
| O7 | C15 | C6 | O14 | 149.6° | 148.4° |
| O7 | C15 | C6 | N2 | 32.9° | 31.6° |
| C15 | O7 | C9 | C16 | 147.0° | 147.5° |
| C15 | O7 | C9 | C4 | 33.6° | 33.3° |
| O7 | C15 | H8 | H9 | 118.8° | 119.8° |
| C9 | O7 | C15 | C6 | 47.7° | 47.0° |
| O7 | C9 | C16 | C4 | 179.4° | 179.2° |
| O7 | C9 | C16 | C13 | 177.7° | 179.9° |
| O7 | C9 | C4 | N2 | 2.1° | 0.2° |
| O7 | C9 | C4 | C8 | 176.2° | 179.8° |
| C9 | O7 | C15 | H8 | 72.7° | 73.5° |
| C9 | O7 | C15 | H9 | 168.1° | 166.6° |
| O7 | C9 | C16 | H10 | 2.3° | 0.9° |
| C15 | C6 | O14 | N2 | 177.4° | 180.0° |
| C15 | C6 | N2 | C4 | 2.4° | 1.7° |
| C15 | C6 | N2 | H2 | 177.6° | 178.4° |
| C6 | C15 | H8 | H9 | 118.8° | 119.9° |
| O14 | C6 | N2 | C4 | 179.9° | 178.3° |
| O14 | C6 | N2 | H2 | 0.1° | 1.6° |
| O14 | C6 | C15 | H8 | 90.0° | 91.4° |
| O14 | C6 | C15 | H9 | 29.2° | 28.6° |
| C6 | N2 | C4 | C9 | 14.1° | 15.5° |
| C6 | N2 | C4 | H2 | 180.0° | 180.0° |
| C6 | N2 | C4 | C8 | 159.8° | 164.5° |
| N2 | C6 | C15 | H8 | 87.5° | 88.6° |
| N2 | C6 | C15 | H9 | 153.3° | 151.4° |
| C9 | C16 | C13 | H10 | 180.0° | 179.0° |
| C16 | C9 | C4 | N2 | 178.5° | 179.4° |
| C16 | C9 | C4 | C8 | 4.4° | 0.6° |
| C9 | C16 | C13 | C5 | 4.1° | 0.7° |
| C9 | C16 | C13 | H7 | 175.9° | 179.5° |
| C4 | C9 | C16 | C13 | 2.9° | 0.9° |
| C9 | C4 | N2 | C8 | 173.9° | 180.0° |
| C9 | C4 | C8 | C5 | 7.1° | 0.0° |
| C9 | C4 | C8 | H1 | 172.9° | 179.7° |
| C9 | C4 | N2 | H2 | 165.9° | 164.4° |
| C4 | C9 | C16 | H10 | 177.1° | 180.0° |
| C16 | C13 | C5 | H7 | 180.0° | 179.9° |
| C16 | C13 | C5 | C8 | 6.8° | 0.1° |
| C16 | C13 | C5 | C1 | 175.3° | 180.0° |
| N2 | C4 | C8 | C5 | 179.1° | 180.0° |
| N2 | C4 | C8 | H1 | 0.9° | 0.3° |
| C4 | C8 | C5 | C13 | 8.3° | 0.2° |
| C4 | C8 | C5 | H1 | 180.0° | 179.7° |
| C4 | C8 | C5 | C1 | 176.2° | 179.7° |
| C8 | C4 | N2 | H2 | 20.2° | 15.5° |
| C13 | C5 | C8 | C1 | 167.9° | 179.9° |
| C13 | C5 | C1 | N3 | 60.7° | 41.5° |
| C13 | C5 | C1 | O10 | 116.9° | 138.4° |
| C13 | C5 | C8 | H1 | 171.7° | 180.0° |
| C5 | C13 | C16 | H10 | 175.9° | 179.7° |
| C8 | C5 | C1 | N3 | 131.1° | 138.4° |
| C8 | C5 | C1 | O10 | 51.3° | 41.7° |
| C8 | C5 | C13 | H7 | 173.2° | 179.9° |
| C5 | C1 | N3 | C12 | 14.8° | 173.8° |
| C5 | C1 | N3 | O10 | 177.5° | 179.9° |
| C5 | C1 | N3 | C11 | 178.4° | 5.9° |
| C1 | C5 | C8 | H1 | 3.8° | 0.1° |
| C1 | C5 | C13 | H7 | 4.7° | 0.1° |
| C12 | C19 | C20 | H15 | 120.5° | 120.0° |
| C12 | C19 | C20 | H16 | 120.5° | 119.8° |
| C19 | C12 | N3 | H5 | 120.3° | 119.8° |
| C19 | C12 | N3 | H6 | 120.4° | 119.9° |
| C12 | C19 | C20 | C17 | 177.2° | 178.6° |
| C19 | C12 | N3 | C1 | 138.0° | 126.4° |
| C19 | C12 | N3 | C11 | 54.3° | 53.9° |
| C12 | C19 | C20 | C18 | 52.3° | 61.1° |
| C19 | C12 | H5 | H6 | 118.9° | 120.4° |
| C12 | C19 | H15 | H16 | 118.4° | 120.0° |
| C12 | C19 | C20 | H17 | 64.7° | 58.6° |
| C20 | C19 | C12 | N3 | 52.9° | 54.5° |
| C19 | C20 | C17 | C18 | 122.6° | 120.4° |
| C19 | C20 | C17 | H17 | 118.1° | 120.0° |
| C19 | C20 | C17 | C21 | 174.3° | 175.0° |
| C19 | C20 | C18 | H17 | 117.1° | 119.9° |
| C19 | C20 | C18 | C11 | 54.1° | 61.1° |
| C20 | C19 | C12 | H5 | 173.2° | 65.3° |
| C20 | C19 | C12 | H6 | 67.5° | 174.4° |
| C19 | C20 | C17 | H11 | 64.4° | 55.0° |
| C19 | C20 | C17 | H12 | 53.1° | 65.0° |
| C19 | C20 | C18 | H13 | 174.4° | 58.8° |
| C19 | C20 | C18 | H14 | 66.3° | 178.9° |
| C20 | C19 | H15 | H16 | 118.4° | 120.1° |
| C12 | N3 | C1 | C11 | 166.8° | 179.7° |
| C12 | N3 | C1 | O10 | 167.6° | 6.1° |
| C12 | N3 | C11 | C18 | 56.3° | 53.9° |
| C12 | N3 | C11 | H3 | 176.5° | 173.6° |
| C12 | N3 | C11 | H4 | 64.0° | 66.0° |
| N3 | C12 | H5 | H6 | 118.9° | 120.3° |
| N3 | C12 | C19 | H15 | 173.4° | 174.6° |
| N3 | C12 | C19 | H16 | 67.7° | 65.3° |
| C20 | C17 | C21 | H11 | 121.3° | 120.0° |
| C20 | C17 | C21 | H12 | 121.2° | 120.0° |
| C17 | C20 | C18 | H17 | 119.2° | 119.9° |
| C20 | C17 | C21 | C23 | 144.9° | 90.1° |
| C20 | C17 | C21 | C22 | 40.7° | 89.7° |
| C17 | C20 | C18 | C11 | 177.7° | 178.7° |
| C20 | C17 | H11 | H12 | 116.0° | 120.0° |
| C17 | C20 | C18 | H13 | 62.0° | 61.4° |
| C17 | C20 | C18 | H14 | 57.3° | 58.7° |
| C17 | C20 | C19 | H15 | 62.3° | 58.6° |
| C17 | C20 | C19 | H16 | 56.7° | 61.5° |
| C21 | C17 | C20 | C18 | 51.7° | 64.6° |
| C17 | C21 | C23 | C22 | 174.7° | 179.8° |
| C17 | C21 | C23 | C24 | 176.6° | 180.0° |
| C17 | C21 | C22 | C25 | 178.4° | 180.0° |
| C21 | C17 | H11 | H12 | 116.0° | 120.0° |
| C21 | C17 | C20 | H17 | 67.6° | 55.0° |
| C17 | C21 | C22 | H18 | 1.6° | 0.0° |
| C17 | C21 | C23 | H19 | 3.4° | 0.1° |
| C1 | N3 | C11 | C18 | 135.4° | 126.3° |
| C1 | N3 | C11 | H3 | 15.2° | 6.6° |
| C1 | N3 | C11 | H4 | 104.3° | 113.7° |
| C1 | N3 | C12 | H5 | 17.7° | 113.8° |
| C1 | N3 | C12 | H6 | 101.6° | 6.5° |
| O10 | C1 | N3 | C11 | 0.8° | 174.2° |
| N3 | C11 | C18 | C20 | 56.6° | 54.7° |
| N3 | C11 | C18 | H3 | 120.2° | 119.8° |
| N3 | C11 | C18 | H4 | 120.2° | 119.9° |
| N3 | C11 | H3 | H4 | 119.3° | 120.3° |
| C11 | N3 | C12 | H5 | 174.7° | 65.9° |
| C11 | N3 | C12 | H6 | 66.0° | 173.8° |
| N3 | C11 | C18 | H13 | 176.9° | 65.2° |
| N3 | C11 | C18 | H14 | 63.8° | 174.6° |
| C20 | C18 | C11 | H13 | 120.3° | 119.9° |
| C20 | C18 | C11 | H14 | 120.4° | 119.9° |
| C20 | C18 | C11 | H3 | 176.8° | 174.4° |
| C20 | C18 | C11 | H4 | 63.6° | 65.2° |
| C18 | C20 | C17 | H11 | 173.0° | 175.4° |
| C18 | C20 | C17 | H12 | 69.6° | 55.4° |
| C20 | C18 | H13 | H14 | 118.9° | 120.1° |
| C18 | C20 | C19 | H15 | 172.8° | 178.9° |
| C18 | C20 | C19 | H16 | 68.2° | 58.8° |
| C21 | C23 | C24 | H19 | 180.0° | 179.9° |
| C23 | C21 | C22 | C25 | 3.8° | 0.2° |
| C21 | C23 | C24 | C26 | 0.0° | 0.0° |
| C23 | C21 | C17 | H11 | 93.9° | 29.9° |
| C23 | C21 | C17 | H12 | 23.6° | 149.9° |
| C23 | C21 | C22 | H18 | 176.2° | 179.8° |
| C21 | C23 | C24 | H20 | 180.0° | 179.9° |
| C22 | C21 | C23 | C24 | 1.9° | 0.2° |
| C21 | C22 | C25 | H18 | 180.0° | 180.0° |
| C21 | C22 | C25 | C26 | 3.8° | 0.0° |
| C22 | C21 | C17 | H11 | 80.6° | 150.3° |
| C22 | C21 | C17 | H12 | 161.9° | 30.3° |
| C22 | C21 | C23 | H19 | 178.1° | 179.7° |
| C21 | C22 | C25 | H21 | 176.2° | 180.0° |
| C18 | C11 | H3 | H4 | 119.3° | 120.4° |
| C11 | C18 | H13 | H14 | 119.0° | 120.1° |
| C11 | C18 | C20 | H17 | 63.0° | 58.8° |
| C23 | C24 | C26 | H20 | 180.0° | 179.9° |
| C23 | C24 | C26 | C25 | 0.2° | 0.3° |
| C23 | C24 | C26 | H22 | 179.8° | 180.0° |
| C22 | C25 | C26 | C24 | 1.7° | 0.3° |
| C22 | C25 | C26 | H21 | 180.0° | 179.9° |
| C22 | C25 | C26 | H22 | 178.3° | 180.0° |
| C24 | C26 | C25 | H22 | 180.0° | 179.6° |
| C26 | C24 | C23 | H19 | 180.0° | 179.9° |
| C24 | C26 | C25 | H21 | 178.2° | 179.8° |
| C26 | C25 | C22 | H18 | 176.2° | 179.9° |
| C25 | C26 | C24 | H20 | 179.8° | 179.6° |
| H3 | C11 | C18 | H13 | 62.8° | 54.5° |
| H3 | C11 | C18 | H14 | 56.5° | 65.7° |
| H4 | C11 | C18 | H13 | 56.7° | 174.9° |
| H4 | C11 | C18 | H14 | 176.0° | 54.7° |
| H5 | C12 | C19 | H15 | 66.3° | 54.8° |
| H5 | C12 | C19 | H16 | 52.7° | 174.9° |
| H6 | C12 | C19 | H15 | 53.0° | 65.5° |
| H6 | C12 | C19 | H16 | 172.0° | 54.5° |
| H7 | C13 | C16 | H10 | 4.1° | 0.4° |
| H11 | C17 | C20 | H17 | 53.7° | 65.0° |
| H12 | C17 | C20 | H17 | 171.2° | 175.0° |
| H13 | C18 | C20 | H17 | 57.3° | 178.7° |
| H14 | C18 | C20 | H17 | 176.6° | 61.1° |
| H15 | C19 | C20 | H17 | 55.8° | 61.4° |
| H16 | C19 | C20 | H17 | 174.7° | 178.5° |
| H18 | C22 | C25 | H21 | 3.8° | 0.0° |
| H19 | C23 | C24 | H20 | 0.0° | 0.0° |
| H20 | C24 | C26 | H22 | 0.2° | 0.0° |
| H21 | C25 | C26 | H22 | 1.7° | 0.1° |
