A1IP8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | O2 | sing | 1.35Å | 1.26Å | |
| C1 | C2 | sing | 1.48Å | 1.50Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C6 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C7 | sing | 1.35Å | 1.40Å | |
| C7 | O3 | doub | 1.21Å | 1.21Å | |
| C7 | C8 | sing | 1.47Å | 1.50Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.73Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | CL2 | sing | 1.74Å | 1.74Å | |
| N2 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | CL3 | sing | 1.73Å | 1.74Å | |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | O4 | sing | 1.36Å | 1.36Å | |
| O4 | C21 | sing | 1.43Å | 1.43Å | |
| C21 | C22 | sing | 1.51Å | 1.50Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C19 | sing | 1.47Å | 1.43Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 125.1° | 120.0° |
| O1 | C1 | C2 | 116.7° | 120.0° |
| O2 | C1 | C2 | 118.1° | 120.0° |
| C1 | O2 | H17 | 109.5° | 117.0° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C1 | C2 | C28 | 119.2° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C3 | C2 | C28 | 120.0° | 120.0° |
| C2 | C3 | H1 | 119.9° | 119.9° |
| C3 | C4 | C5 | 120.5° | 120.1° |
| C4 | C3 | H1 | 120.0° | 120.0° |
| C3 | C4 | H2 | 119.8° | 120.0° |
| C4 | C5 | C6 | 118.8° | 120.0° |
| C4 | C5 | C20 | 118.8° | 120.0° |
| C5 | C4 | H2 | 119.7° | 119.9° |
| C5 | C6 | N1 | 120.3° | 126.2° |
| C6 | C5 | C20 | 121.9° | 120.0° |
| C5 | C6 | C19 | 129.5° | 126.2° |
| C6 | N1 | N2 | 107.2° | 110.0° |
| N1 | C6 | C19 | 109.9° | 107.6° |
| N1 | N2 | C7 | 121.1° | 125.4° |
| N1 | N2 | C14 | 111.0° | 109.2° |
| N2 | C7 | O3 | 120.7° | 120.0° |
| N2 | C7 | C8 | 118.1° | 120.0° |
| C7 | N2 | C14 | 127.9° | 125.4° |
| O3 | C7 | C8 | 121.2° | 120.0° |
| C7 | C8 | C9 | 122.4° | 120.1° |
| C7 | C8 | C13 | 119.8° | 120.2° |
| C8 | C9 | CL1 | 120.1° | 120.1° |
| C8 | C9 | C10 | 121.2° | 119.8° |
| C9 | C8 | C13 | 117.8° | 119.6° |
| CL1 | C9 | C10 | 118.8° | 120.1° |
| C9 | C10 | C11 | 119.5° | 120.2° |
| C9 | C10 | H3 | 120.3° | 119.9° |
| C10 | C11 | C12 | 120.8° | 120.3° |
| C11 | C10 | H3 | 120.2° | 119.9° |
| C10 | C11 | H4 | 119.6° | 119.8° |
| C11 | C12 | C13 | 119.1° | 120.1° |
| C12 | C11 | H4 | 119.6° | 119.9° |
| C11 | C12 | H5 | 120.4° | 119.9° |
| C12 | C13 | CL2 | 119.6° | 120.0° |
| C12 | C13 | C8 | 121.7° | 119.9° |
| C13 | C12 | H5 | 120.5° | 119.9° |
| CL2 | C13 | C8 | 118.7° | 120.1° |
| N2 | C14 | C15 | 132.7° | 133.6° |
| N2 | C14 | C19 | 105.1° | 106.8° |
| C14 | C15 | C16 | 117.7° | 119.9° |
| C15 | C14 | C19 | 122.3° | 119.6° |
| C14 | C15 | H6 | 121.1° | 120.1° |
| C15 | C16 | C17 | 120.0° | 120.6° |
| C16 | C15 | H6 | 121.2° | 120.0° |
| C15 | C16 | H7 | 120.0° | 119.7° |
| C16 | C17 | CL3 | 118.5° | 119.8° |
| C16 | C17 | C18 | 123.2° | 120.3° |
| C17 | C16 | H7 | 120.0° | 119.7° |
| CL3 | C17 | C18 | 118.3° | 119.8° |
| C17 | C18 | C19 | 117.4° | 119.7° |
| C17 | C18 | H8 | 121.3° | 120.2° |
| C18 | C19 | C6 | 133.7° | 133.8° |
| C18 | C19 | C14 | 119.5° | 119.8° |
| C19 | C18 | H8 | 121.3° | 120.1° |
| C5 | C20 | O4 | 119.6° | 120.0° |
| C5 | C20 | C28 | 120.3° | 119.9° |
| C20 | O4 | C21 | 117.6° | 117.0° |
| O4 | C20 | C28 | 119.9° | 120.0° |
| O4 | C21 | C22 | 109.0° | 109.4° |
| O4 | C21 | H10 | 109.6° | 109.5° |
| O4 | C21 | H9 | 109.6° | 109.5° |
| C21 | C22 | C23 | 120.1° | 119.9° |
| C21 | C22 | C27 | 120.6° | 120.0° |
| C22 | C21 | H10 | 109.6° | 109.4° |
| C22 | C21 | H9 | 109.6° | 109.5° |
| C22 | C23 | C24 | 120.3° | 119.9° |
| C23 | C22 | C27 | 119.3° | 120.0° |
| C22 | C23 | H11 | 119.9° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C24 | C23 | H11 | 119.8° | 120.0° |
| C23 | C24 | H12 | 120.0° | 119.9° |
| C24 | C25 | C26 | 120.2° | 120.0° |
| C25 | C24 | H12 | 120.0° | 120.0° |
| C24 | C25 | H13 | 119.9° | 120.0° |
| C25 | C26 | C27 | 119.8° | 120.0° |
| C26 | C25 | H13 | 119.9° | 120.0° |
| C25 | C26 | H14 | 120.1° | 120.0° |
| C26 | C27 | C22 | 120.4° | 120.0° |
| C27 | C26 | H14 | 120.1° | 120.0° |
| C26 | C27 | H15 | 119.8° | 120.0° |
| C20 | C28 | C2 | 120.2° | 119.9° |
| C20 | C28 | H16 | 119.9° | 120.0° |
| C2 | C28 | H16 | 119.9° | 120.1° |
| C6 | C19 | C14 | 106.8° | 106.3° |
| C22 | C27 | H15 | 119.8° | 120.0° |
| H10 | C21 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 176.8° | 179.8° |
| O1 | C1 | C2 | C3 | 175.5° | 179.7° |
| O1 | C1 | C2 | C28 | 6.4° | 0.5° |
| O1 | C1 | O2 | H17 | 0.0° | 0.3° |
| O2 | C1 | C2 | C3 | 7.4° | 0.1° |
| O2 | C1 | C2 | C28 | 170.7° | 179.8° |
| C1 | C2 | C3 | C28 | 178.1° | 179.8° |
| C1 | C2 | C3 | C4 | 179.5° | 180.0° |
| C1 | C2 | C28 | C20 | 178.3° | 180.0° |
| C1 | C2 | C28 | H16 | 1.7° | 0.0° |
| C1 | C2 | C3 | H1 | 0.5° | 0.0° |
| C2 | C1 | O2 | H17 | 176.8° | 179.9° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C3 | C2 | C28 | C20 | 0.2° | 0.2° |
| C3 | C2 | C28 | H16 | 179.8° | 179.8° |
| C2 | C3 | C4 | H2 | 179.6° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 175.6° | 180.0° |
| C3 | C4 | C5 | C20 | 3.2° | 0.3° |
| C4 | C3 | C2 | C28 | 1.3° | 0.1° |
| C4 | C5 | C6 | C20 | 172.2° | 179.7° |
| C4 | C5 | C6 | N1 | 45.1° | 132.8° |
| C4 | C5 | C20 | O4 | 179.7° | 179.7° |
| C4 | C5 | C20 | C28 | 4.3° | 0.2° |
| C4 | C5 | C6 | C19 | 127.7° | 47.2° |
| C5 | C4 | C3 | H1 | 179.7° | 180.0° |
| C5 | C6 | N1 | C19 | 174.1° | 180.0° |
| C5 | C6 | N1 | N2 | 176.4° | 179.8° |
| C5 | C6 | C19 | C18 | 5.2° | 0.0° |
| C6 | C5 | C20 | O4 | 8.1° | 0.0° |
| C6 | C5 | C20 | C28 | 176.6° | 179.9° |
| C5 | C6 | C19 | C14 | 174.9° | 179.9° |
| C6 | C5 | C4 | H2 | 4.4° | 0.1° |
| C6 | N1 | N2 | C7 | 179.8° | 180.0° |
| C6 | N1 | N2 | C14 | 2.4° | 0.3° |
| N1 | C6 | C19 | C18 | 178.6° | 180.0° |
| N1 | C6 | C5 | C20 | 142.7° | 47.0° |
| N1 | C6 | C19 | C14 | 1.5° | 0.0° |
| N1 | N2 | C7 | C14 | 177.0° | 179.6° |
| N1 | N2 | C7 | O3 | 168.5° | 85.2° |
| N1 | N2 | C7 | C8 | 11.4° | 94.8° |
| N1 | N2 | C14 | C15 | 179.6° | 179.9° |
| N2 | N1 | C6 | C19 | 2.4° | 0.2° |
| N1 | N2 | C14 | C19 | 1.4° | 0.3° |
| N2 | C7 | O3 | C8 | 179.8° | 180.0° |
| N2 | C7 | C8 | C9 | 65.2° | 174.0° |
| C7 | N2 | C14 | C15 | 2.3° | 0.3° |
| N2 | C7 | C8 | C13 | 115.6° | 6.6° |
| C7 | N2 | C14 | C19 | 178.7° | 179.9° |
| O3 | C7 | C8 | C9 | 115.0° | 6.0° |
| O3 | C7 | N2 | C14 | 14.5° | 94.4° |
| O3 | C7 | C8 | C13 | 64.3° | 173.4° |
| C7 | C8 | C9 | C13 | 179.2° | 179.4° |
| C7 | C8 | C9 | CL1 | 0.5° | 0.1° |
| C7 | C8 | C9 | C10 | 179.2° | 180.0° |
| C7 | C8 | C13 | C12 | 179.3° | 179.7° |
| C7 | C8 | C13 | CL2 | 0.7° | 0.4° |
| C8 | C7 | N2 | C14 | 165.6° | 85.6° |
| C8 | C9 | CL1 | C10 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.5° |
| C9 | C8 | C13 | C12 | 0.0° | 0.3° |
| C9 | C8 | C13 | CL2 | 179.9° | 179.8° |
| C8 | C9 | C10 | H3 | 180.0° | 179.7° |
| CL1 | C9 | C10 | C11 | 179.7° | 179.5° |
| CL1 | C9 | C8 | C13 | 179.7° | 179.5° |
| CL1 | C9 | C10 | H3 | 0.3° | 0.2° |
| C9 | C10 | C11 | H3 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.0° | 0.2° |
| C10 | C9 | C8 | C13 | 0.0° | 0.6° |
| C9 | C10 | C11 | H4 | 180.0° | 179.8° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C11 | C12 | C13 | CL2 | 179.9° | 179.9° |
| C11 | C12 | C13 | C8 | 0.1° | 0.0° |
| C12 | C11 | C10 | H3 | 180.0° | 180.0° |
| C12 | C13 | CL2 | C8 | 179.9° | 179.9° |
| C13 | C12 | C11 | H4 | 179.9° | 180.0° |
| CL2 | C13 | C12 | H5 | 0.1° | 0.1° |
| N2 | C14 | C15 | C19 | 178.9° | 179.8° |
| N2 | C14 | C15 | C16 | 179.4° | 179.7° |
| N2 | C14 | C19 | C18 | 179.9° | 179.8° |
| N2 | C14 | C19 | C6 | 0.0° | 0.2° |
| N2 | C14 | C15 | H6 | 0.6° | 0.3° |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.7° | 0.0° |
| C15 | C14 | C19 | C18 | 0.8° | 0.1° |
| C15 | C14 | C19 | C6 | 179.1° | 180.0° |
| C14 | C15 | C16 | H7 | 178.3° | 180.0° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C15 | C16 | C17 | CL3 | 179.6° | 180.0° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C16 | C15 | C14 | C19 | 1.7° | 0.1° |
| C16 | C17 | CL3 | C18 | 179.6° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | H6 | 178.3° | 179.9° |
| C16 | C17 | C18 | H8 | 179.9° | 180.0° |
| CL3 | C17 | C18 | C19 | 179.5° | 180.0° |
| CL3 | C17 | C16 | H7 | 0.4° | 0.0° |
| CL3 | C17 | C18 | H8 | 0.5° | 0.1° |
| C17 | C18 | C19 | H8 | 180.0° | 180.0° |
| C17 | C18 | C19 | C6 | 180.0° | 179.9° |
| C17 | C18 | C19 | C14 | 0.2° | 0.0° |
| C18 | C17 | C16 | H7 | 179.2° | 180.0° |
| C18 | C19 | C6 | C14 | 179.9° | 179.9° |
| C5 | C20 | O4 | C28 | 175.3° | 180.0° |
| C5 | C20 | O4 | C21 | 175.3° | 174.6° |
| C5 | C20 | C28 | C2 | 2.7° | 0.0° |
| C20 | C5 | C6 | C19 | 44.5° | 133.1° |
| C5 | C20 | C28 | H16 | 177.3° | 180.0° |
| C20 | C5 | C4 | H2 | 176.8° | 179.8° |
| C20 | O4 | C21 | C22 | 166.0° | 175.2° |
| O4 | C20 | C28 | C2 | 178.0° | 180.0° |
| C20 | O4 | C21 | H10 | 74.1° | 64.9° |
| C20 | O4 | C21 | H9 | 46.0° | 55.2° |
| O4 | C20 | C28 | H16 | 2.0° | 0.0° |
| O4 | C21 | C22 | H10 | 119.9° | 120.0° |
| O4 | C21 | C22 | H9 | 119.9° | 120.0° |
| O4 | C21 | C22 | C23 | 107.6° | 95.0° |
| C21 | O4 | C20 | C28 | 0.1° | 5.4° |
| O4 | C21 | C22 | C27 | 71.7° | 85.3° |
| O4 | C21 | H10 | H9 | 120.2° | 120.1° |
| C21 | C22 | C23 | C27 | 179.2° | 179.7° |
| C21 | C22 | C23 | C24 | 180.0° | 180.0° |
| C21 | C22 | C27 | C26 | 179.7° | 179.8° |
| C22 | C21 | H10 | H9 | 120.2° | 120.0° |
| C21 | C22 | C23 | H11 | 0.0° | 0.0° |
| C21 | C22 | C27 | H15 | 0.3° | 0.0° |
| C22 | C23 | C24 | H11 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C23 | C22 | C27 | C26 | 1.1° | 0.5° |
| C23 | C22 | C21 | H10 | 132.5° | 145.0° |
| C23 | C22 | C21 | H9 | 12.4° | 25.1° |
| C22 | C23 | C24 | H12 | 179.9° | 179.9° |
| C23 | C22 | C27 | H15 | 178.9° | 179.7° |
| C23 | C24 | C25 | H12 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.3° | 0.0° |
| C24 | C23 | C22 | C27 | 0.8° | 0.3° |
| C23 | C24 | C25 | H13 | 179.7° | 179.9° |
| C24 | C25 | C26 | H13 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.2° |
| C25 | C24 | C23 | H11 | 180.0° | 180.0° |
| C24 | C25 | C26 | H14 | 179.9° | 180.0° |
| C25 | C26 | C27 | H14 | 180.0° | 179.8° |
| C25 | C26 | C27 | C22 | 0.7° | 0.4° |
| C26 | C25 | C24 | H12 | 179.7° | 179.9° |
| C25 | C26 | C27 | H15 | 179.3° | 179.7° |
| C26 | C27 | C22 | H15 | 180.0° | 179.8° |
| C27 | C26 | C25 | H13 | 180.0° | 179.8° |
| C20 | C28 | C2 | H16 | 180.0° | 180.0° |
| C28 | C2 | C3 | H1 | 178.6° | 179.8° |
| C6 | C19 | C18 | H8 | 0.0° | 0.0° |
| C27 | C22 | C21 | H10 | 48.3° | 34.7° |
| C27 | C22 | C21 | H9 | 168.4° | 154.6° |
| C27 | C22 | C23 | H11 | 179.3° | 179.7° |
| C22 | C27 | C26 | H14 | 179.3° | 179.7° |
| C8 | C13 | C12 | H5 | 179.9° | 180.0° |
| C19 | C14 | C15 | H6 | 178.3° | 179.9° |
| C14 | C19 | C18 | H8 | 179.8° | 179.9° |
| H3 | C10 | C11 | H4 | 0.0° | 0.0° |
| H4 | C11 | C12 | H5 | 0.1° | 0.0° |
| H6 | C15 | C16 | H7 | 1.7° | 0.0° |
| H11 | C23 | C24 | H12 | 0.1° | 0.1° |
| H12 | C24 | C25 | H13 | 0.3° | 0.0° |
| H13 | C25 | C26 | H14 | 0.0° | 0.0° |
| H14 | C26 | C27 | H15 | 0.7° | 0.1° |
| H1 | C3 | C4 | H2 | 0.3° | 0.1° |
