A1IA1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C5 | sing | 1.43Å | 1.37Å | |
| O6 | C7 | sing | 1.36Å | 1.39Å | |
| C5 | C3 | sing | 1.51Å | 1.52Å | |
| O4 | C3 | doub | 1.21Å | 1.20Å | |
| C3 | N2 | sing | 1.35Å | 1.38Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C1 | sing | 1.40Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C1 | sing | 1.40Å | 1.40Å | |
| C1 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C29 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.46Å | |
| C26 | N25 | sing | 1.37Å | 1.40Å | Aromatic |
| C26 | C17 | doub | 1.34Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.54Å | 1.50Å | |
| C27 | C16 | sing | 1.53Å | 1.54Å | |
| C28 | N13 | sing | 1.47Å | 1.49Å | |
| N25 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.49Å | |
| C17 | C18 | sing | 1.46Å | 1.44Å | Aromatic |
| C11 | N13 | sing | 1.35Å | 1.34Å | |
| C11 | O12 | doub | 1.22Å | 1.27Å | |
| C16 | C15 | sing | 1.53Å | 1.57Å | |
| N13 | C14 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | doub | 1.41Å | 1.45Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C23 | C22 | doub | 1.37Å | 1.36Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.43Å | Aromatic |
| C22 | CL1 | sing | 1.74Å | 1.71Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| N25 | H14 | sing | 0.97Å | 1.00Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | O6 | C7 | 115.9° | 116.7° |
| O6 | C5 | C3 | 116.5° | 109.6° |
| O6 | C5 | H4 | 107.7° | 109.6° |
| O6 | C5 | H5 | 107.7° | 109.2° |
| O6 | C7 | C8 | 119.5° | 120.5° |
| O6 | C7 | C1 | 119.0° | 119.3° |
| C5 | C3 | O4 | 122.9° | 120.1° |
| C5 | C3 | N2 | 114.2° | 119.7° |
| C3 | C5 | H4 | 107.7° | 109.4° |
| C3 | C5 | H5 | 107.7° | 109.5° |
| O4 | C3 | N2 | 122.7° | 120.2° |
| C3 | N2 | C1 | 122.1° | 119.0° |
| C3 | N2 | H2 | 119.0° | 120.6° |
| C8 | C7 | C1 | 121.2° | 120.2° |
| C7 | C8 | C9 | 118.4° | 120.0° |
| C7 | C8 | H1 | 120.8° | 120.0° |
| C7 | C1 | N2 | 118.7° | 119.3° |
| C7 | C1 | C29 | 118.7° | 120.1° |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C9 | C8 | H1 | 120.8° | 120.0° |
| C8 | C9 | H3 | 119.8° | 119.9° |
| N2 | C1 | C29 | 122.4° | 120.7° |
| C1 | N2 | H2 | 118.9° | 120.5° |
| C1 | C29 | C10 | 120.4° | 119.7° |
| C1 | C29 | H20 | 119.8° | 120.1° |
| C9 | C10 | C29 | 120.3° | 119.9° |
| C9 | C10 | C11 | 118.4° | 120.0° |
| C10 | C9 | H3 | 119.7° | 119.9° |
| C29 | C10 | C11 | 120.9° | 120.1° |
| C10 | C29 | H20 | 119.8° | 120.2° |
| C10 | C11 | N13 | 121.4° | 120.0° |
| C10 | C11 | O12 | 119.2° | 120.0° |
| N25 | C26 | C17 | 109.2° | 109.9° |
| C26 | N25 | C19 | 108.9° | 109.9° |
| C26 | N25 | H14 | 125.5° | 125.1° |
| N25 | C26 | H15 | 125.4° | 125.1° |
| C26 | C17 | C16 | 126.5° | 126.5° |
| C26 | C17 | C18 | 107.5° | 107.0° |
| C17 | C26 | H15 | 125.4° | 125.0° |
| C28 | C27 | C16 | 110.0° | 109.3° |
| C27 | C28 | N13 | 112.4° | 108.5° |
| C28 | C27 | H16 | 109.3° | 109.5° |
| C28 | C27 | H17 | 109.4° | 109.5° |
| C27 | C28 | H18 | 108.7° | 109.6° |
| C27 | C28 | H19 | 108.7° | 109.6° |
| C27 | C16 | C17 | 110.5° | 109.5° |
| C27 | C16 | C15 | 110.4° | 109.5° |
| C27 | C16 | H10 | 108.5° | 109.5° |
| C16 | C27 | H16 | 109.3° | 109.7° |
| C16 | C27 | H17 | 109.3° | 109.3° |
| C28 | N13 | C11 | 123.1° | 120.6° |
| C28 | N13 | C14 | 114.0° | 118.7° |
| N13 | C28 | H18 | 108.7° | 109.9° |
| N13 | C28 | H19 | 108.7° | 109.5° |
| N25 | C19 | C18 | 108.1° | 107.1° |
| N25 | C19 | C20 | 130.3° | 133.5° |
| C19 | N25 | H14 | 125.6° | 125.1° |
| C16 | C17 | C18 | 126.0° | 126.5° |
| C17 | C16 | C15 | 110.3° | 109.5° |
| C17 | C16 | H10 | 109.1° | 109.4° |
| C17 | C18 | C19 | 106.3° | 106.1° |
| C17 | C18 | C23 | 134.8° | 134.0° |
| N13 | C11 | O12 | 119.1° | 120.0° |
| C11 | N13 | C14 | 121.1° | 120.7° |
| C16 | C15 | C14 | 109.3° | 109.3° |
| C16 | C15 | H8 | 109.5° | 109.4° |
| C16 | C15 | H9 | 109.5° | 109.6° |
| C15 | C16 | H10 | 108.0° | 109.4° |
| N13 | C14 | C15 | 109.4° | 108.8° |
| N13 | C14 | H6 | 109.5° | 109.5° |
| N13 | C14 | H7 | 109.5° | 109.6° |
| C18 | C19 | C20 | 121.6° | 119.4° |
| C19 | C18 | C23 | 118.8° | 119.9° |
| C19 | C20 | C21 | 117.6° | 119.8° |
| C19 | C20 | H11 | 121.2° | 120.1° |
| C18 | C23 | C22 | 118.6° | 119.8° |
| C18 | C23 | H13 | 120.7° | 120.1° |
| C20 | C21 | C22 | 119.7° | 120.6° |
| C21 | C20 | H11 | 121.2° | 120.1° |
| C20 | C21 | H12 | 120.1° | 119.7° |
| C15 | C14 | H6 | 109.5° | 109.6° |
| C15 | C14 | H7 | 109.5° | 109.7° |
| C14 | C15 | H8 | 109.5° | 109.5° |
| C14 | C15 | H9 | 109.5° | 109.5° |
| C23 | C22 | C21 | 123.6° | 120.5° |
| C23 | C22 | CL1 | 118.9° | 119.8° |
| C22 | C23 | H13 | 120.7° | 120.1° |
| C21 | C22 | CL1 | 117.4° | 119.8° |
| C22 | C21 | H12 | 120.2° | 119.6° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.6° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.4° | 109.5° |
| H18 | C28 | H19 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C5 | C3 | H4 | 121.0° | 120.3° |
| O6 | C5 | C3 | H5 | 121.0° | 119.7° |
| O6 | C5 | C3 | O4 | 154.9° | 148.4° |
| O6 | C5 | C3 | N2 | 29.0° | 31.7° |
| C5 | O6 | C7 | C8 | 154.8° | 147.0° |
| C5 | O6 | C7 | C1 | 30.8° | 32.7° |
| O6 | C5 | H4 | H5 | 116.8° | 119.8° |
| C7 | O6 | C5 | C3 | 44.0° | 46.6° |
| O6 | C7 | C8 | C1 | 174.3° | 179.8° |
| O6 | C7 | C8 | C9 | 178.3° | 179.7° |
| O6 | C7 | C1 | N2 | 2.5° | 0.3° |
| O6 | C7 | C1 | C29 | 178.7° | 179.7° |
| O6 | C7 | C8 | H1 | 1.7° | 0.3° |
| C7 | O6 | C5 | H4 | 77.1° | 73.5° |
| C7 | O6 | C5 | H5 | 165.0° | 166.5° |
| C5 | C3 | O4 | N2 | 175.7° | 180.0° |
| C5 | C3 | N2 | C1 | 0.7° | 1.9° |
| C5 | C3 | N2 | H2 | 179.3° | 178.1° |
| C3 | C5 | H4 | H5 | 116.8° | 120.0° |
| O4 | C3 | N2 | C1 | 176.8° | 178.2° |
| O4 | C3 | N2 | H2 | 3.2° | 1.8° |
| O4 | C3 | C5 | H4 | 84.0° | 91.4° |
| O4 | C3 | C5 | H5 | 33.9° | 28.7° |
| C3 | N2 | C1 | C7 | 12.3° | 15.5° |
| C3 | N2 | C1 | H2 | 180.0° | 180.0° |
| C3 | N2 | C1 | C29 | 163.8° | 164.5° |
| N2 | C3 | C5 | H4 | 92.0° | 88.6° |
| N2 | C3 | C5 | H5 | 150.0° | 151.4° |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C8 | C7 | C1 | N2 | 176.8° | 179.9° |
| C8 | C7 | C1 | C29 | 7.0° | 0.0° |
| C7 | C8 | C9 | C10 | 1.7° | 0.0° |
| C7 | C8 | C9 | H3 | 178.3° | 179.9° |
| C1 | C7 | C8 | C9 | 4.0° | 0.1° |
| C7 | C1 | N2 | C29 | 176.1° | 180.0° |
| C7 | C1 | C29 | C10 | 7.7° | 0.0° |
| C1 | C7 | C8 | H1 | 176.0° | 180.0° |
| C7 | C1 | N2 | H2 | 167.7° | 164.5° |
| C7 | C1 | C29 | H20 | 172.3° | 179.9° |
| C8 | C9 | C10 | H3 | 180.0° | 179.9° |
| C8 | C9 | C10 | C29 | 2.5° | 0.1° |
| C8 | C9 | C10 | C11 | 174.9° | 180.0° |
| N2 | C1 | C29 | C10 | 176.2° | 180.0° |
| N2 | C1 | C29 | H20 | 3.8° | 0.1° |
| C1 | C29 | C10 | C9 | 5.6° | 0.1° |
| C1 | C29 | C10 | H20 | 180.0° | 179.9° |
| C1 | C29 | C10 | C11 | 177.8° | 179.9° |
| C29 | C1 | N2 | H2 | 16.2° | 15.5° |
| C9 | C10 | C29 | C11 | 172.2° | 180.0° |
| C9 | C10 | C11 | N13 | 52.9° | 138.2° |
| C9 | C10 | C11 | O12 | 119.9° | 41.8° |
| C10 | C9 | C8 | H1 | 178.3° | 180.0° |
| C9 | C10 | C29 | H20 | 174.4° | 180.0° |
| C29 | C10 | C11 | N13 | 134.8° | 41.8° |
| C29 | C10 | C11 | O12 | 52.4° | 138.1° |
| C29 | C10 | C9 | H3 | 177.5° | 180.0° |
| C10 | C11 | N13 | C28 | 20.9° | 5.6° |
| C10 | C11 | N13 | O12 | 172.8° | 180.0° |
| C10 | C11 | N13 | C14 | 175.1° | 174.1° |
| C11 | C10 | C9 | H3 | 5.1° | 0.0° |
| C11 | C10 | C29 | H20 | 2.2° | 0.0° |
| N25 | C26 | C17 | H15 | 180.0° | 179.7° |
| C26 | N25 | C19 | H14 | 180.0° | 179.8° |
| N25 | C26 | C17 | C16 | 177.8° | 179.9° |
| N25 | C26 | C17 | C18 | 0.8° | 0.3° |
| C26 | N25 | C19 | C18 | 0.8° | 0.2° |
| C26 | N25 | C19 | C20 | 179.9° | 179.8° |
| C26 | C17 | C16 | C27 | 2.5° | 59.8° |
| C17 | C26 | N25 | C19 | 1.0° | 0.3° |
| C26 | C17 | C16 | C18 | 178.3° | 179.8° |
| C26 | C17 | C16 | C15 | 119.8° | 60.3° |
| C26 | C17 | C18 | C19 | 0.3° | 0.2° |
| C26 | C17 | C18 | C23 | 175.9° | 179.8° |
| C26 | C17 | C16 | H10 | 121.7° | 179.8° |
| C17 | C26 | N25 | H14 | 179.0° | 179.9° |
| C28 | C27 | C16 | H16 | 120.1° | 120.1° |
| C28 | C27 | C16 | H17 | 120.1° | 119.8° |
| C27 | C28 | N13 | H18 | 120.4° | 119.8° |
| C27 | C28 | N13 | H19 | 120.4° | 119.6° |
| C28 | C27 | C16 | C17 | 177.4° | 178.4° |
| C27 | C28 | N13 | C11 | 137.5° | 126.4° |
| C28 | C27 | C16 | C15 | 55.2° | 61.5° |
| C27 | C28 | N13 | C14 | 57.5° | 53.9° |
| C28 | C27 | C16 | H10 | 63.0° | 58.5° |
| C28 | C27 | H16 | H17 | 119.8° | 120.1° |
| C27 | C28 | H18 | H19 | 118.7° | 120.4° |
| C16 | C27 | C28 | N13 | 54.7° | 54.9° |
| C27 | C16 | C17 | C15 | 122.3° | 120.1° |
| C27 | C16 | C17 | H10 | 119.2° | 120.0° |
| C27 | C16 | C17 | C18 | 175.9° | 120.0° |
| C27 | C16 | C15 | H10 | 118.5° | 120.0° |
| C27 | C16 | C15 | C14 | 56.3° | 61.3° |
| C27 | C16 | C15 | H8 | 176.3° | 58.6° |
| C27 | C16 | C15 | H9 | 63.6° | 178.7° |
| C16 | C27 | H16 | H17 | 119.7° | 120.0° |
| C16 | C27 | C28 | H18 | 175.2° | 65.1° |
| C16 | C27 | C28 | H19 | 65.7° | 174.4° |
| C28 | N13 | C11 | C14 | 164.0° | 179.7° |
| C28 | N13 | C11 | O12 | 166.3° | 174.4° |
| C28 | N13 | C14 | C15 | 57.5° | 53.9° |
| C28 | N13 | C14 | H6 | 177.5° | 173.7° |
| C28 | N13 | C14 | H7 | 62.5° | 66.0° |
| N13 | C28 | C27 | H16 | 174.8° | 65.3° |
| N13 | C28 | C27 | H17 | 65.4° | 174.6° |
| N13 | C28 | H18 | H19 | 118.7° | 120.5° |
| N25 | C19 | C18 | C17 | 0.3° | 0.0° |
| N25 | C19 | C18 | C20 | 179.2° | 180.0° |
| N25 | C19 | C18 | C23 | 176.1° | 180.0° |
| N25 | C19 | C20 | C21 | 179.5° | 180.0° |
| N25 | C19 | C20 | H11 | 0.5° | 0.0° |
| C19 | N25 | C26 | H15 | 179.0° | 180.0° |
| C17 | C16 | C15 | H10 | 119.2° | 119.9° |
| C16 | C17 | C18 | C19 | 178.3° | 180.0° |
| C16 | C17 | C18 | C23 | 2.7° | 0.0° |
| C17 | C16 | C15 | C14 | 178.7° | 178.6° |
| C17 | C16 | C15 | H8 | 61.3° | 61.5° |
| C17 | C16 | C15 | H9 | 58.7° | 58.6° |
| C16 | C17 | C26 | H15 | 2.2° | 0.2° |
| C17 | C16 | C27 | H16 | 62.5° | 61.4° |
| C17 | C16 | C27 | H17 | 57.3° | 58.7° |
| C18 | C17 | C16 | C15 | 61.9° | 119.9° |
| C17 | C18 | C19 | C23 | 176.4° | 180.0° |
| C17 | C18 | C19 | C20 | 179.5° | 180.0° |
| C17 | C18 | C23 | C22 | 179.3° | 180.0° |
| C18 | C17 | C16 | H10 | 56.7° | 0.0° |
| C17 | C18 | C23 | H13 | 0.7° | 0.1° |
| C18 | C17 | C26 | H15 | 179.2° | 180.0° |
| C11 | N13 | C14 | C15 | 137.2° | 126.4° |
| C11 | N13 | C14 | H6 | 17.2° | 6.6° |
| C11 | N13 | C14 | H7 | 102.8° | 113.7° |
| C11 | N13 | C28 | H18 | 17.1° | 113.8° |
| C11 | N13 | C28 | H19 | 102.1° | 6.8° |
| O12 | C11 | N13 | C14 | 2.3° | 5.8° |
| C16 | C15 | C14 | N13 | 56.3° | 54.6° |
| C16 | C15 | C14 | H8 | 120.0° | 119.9° |
| C16 | C15 | C14 | H9 | 120.0° | 120.0° |
| C16 | C15 | C14 | H6 | 176.3° | 174.4° |
| C16 | C15 | C14 | H7 | 63.6° | 65.2° |
| C16 | C15 | H8 | H9 | 120.1° | 120.1° |
| C15 | C16 | C27 | H16 | 175.3° | 58.6° |
| C15 | C16 | C27 | H17 | 64.9° | 178.7° |
| N13 | C14 | C15 | H6 | 120.0° | 119.7° |
| N13 | C14 | C15 | H7 | 120.0° | 119.9° |
| N13 | C14 | H6 | H7 | 120.0° | 120.3° |
| N13 | C14 | C15 | H8 | 176.3° | 65.3° |
| N13 | C14 | C15 | H9 | 63.7° | 174.6° |
| C14 | N13 | C28 | H18 | 177.9° | 65.9° |
| C14 | N13 | C28 | H19 | 62.9° | 173.5° |
| C18 | C19 | C20 | C21 | 1.6° | 0.0° |
| C19 | C18 | C23 | C22 | 5.5° | 0.0° |
| C18 | C19 | C20 | H11 | 178.5° | 180.0° |
| C19 | C18 | C23 | H13 | 174.5° | 180.0° |
| C18 | C19 | N25 | H14 | 179.2° | 180.0° |
| C20 | C19 | C18 | C23 | 3.0° | 0.0° |
| C19 | C20 | C21 | H11 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 3.6° | 0.0° |
| C19 | C20 | C21 | H12 | 176.4° | 179.9° |
| C20 | C19 | N25 | H14 | 0.2° | 0.0° |
| C18 | C23 | C22 | H13 | 180.0° | 180.0° |
| C18 | C23 | C22 | C21 | 3.6° | 0.1° |
| C18 | C23 | C22 | CL1 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.1° | 0.1° |
| C20 | C21 | C22 | H12 | 180.0° | 179.9° |
| C20 | C21 | C22 | CL1 | 175.3° | 180.0° |
| C15 | C14 | H6 | H7 | 120.0° | 120.5° |
| C14 | C15 | H8 | H9 | 120.0° | 120.1° |
| C14 | C15 | C16 | H10 | 62.2° | 58.7° |
| C23 | C22 | C21 | CL1 | 176.4° | 180.0° |
| C23 | C22 | C21 | H12 | 178.9° | 180.0° |
| C22 | C21 | C20 | H11 | 176.4° | 180.0° |
| C21 | C22 | C23 | H13 | 176.3° | 180.0° |
| CL1 | C22 | C21 | H12 | 4.7° | 0.1° |
| CL1 | C22 | C23 | H13 | 0.0° | 0.0° |
| H1 | C8 | C9 | H3 | 1.7° | 0.0° |
| H6 | C14 | C15 | H8 | 63.7° | 54.5° |
| H6 | C14 | C15 | H9 | 56.3° | 65.6° |
| H7 | C14 | C15 | H8 | 56.4° | 174.9° |
| H7 | C14 | C15 | H9 | 176.4° | 54.8° |
| H8 | C15 | C16 | H10 | 57.8° | 178.6° |
| H9 | C15 | C16 | H10 | 177.9° | 61.3° |
| H10 | C16 | C27 | H16 | 57.1° | 178.6° |
| H10 | C16 | C27 | H17 | 176.8° | 61.3° |
| H11 | C20 | C21 | H12 | 3.6° | 0.1° |
| H14 | N25 | C26 | H15 | 1.0° | 0.2° |
| H16 | C27 | C28 | H18 | 64.8° | 174.7° |
| H16 | C27 | C28 | H19 | 54.4° | 54.2° |
| H17 | C27 | C28 | H18 | 55.0° | 54.6° |
| H17 | C27 | C28 | H19 | 174.2° | 65.9° |
