A1IPP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.26Å | |
| 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 | 1.41Å | |
| C7 | O3 | doub | 1.22Å | 1.21Å | |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.74Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | F1 | sing | 1.40Å | 1.33Å | |
| C14 | F2 | sing | 1.40Å | 1.32Å | |
| C14 | F3 | sing | 1.40Å | 1.32Å | |
| N2 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | CL2 | sing | 1.74Å | 1.75Å | |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | O4 | sing | 1.36Å | 1.36Å | |
| O4 | C22 | sing | 1.43Å | 1.43Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C29 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C20 | sing | 1.47Å | 1.43Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 124.7° | 120.0° |
| O1 | C1 | C2 | 117.9° | 120.0° |
| O2 | C1 | C2 | 117.4° | 119.9° |
| C1 | O2 | H17 | 109.5° | 117.0° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C1 | C2 | C29 | 119.7° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C3 | C2 | C29 | 119.8° | 120.0° |
| C2 | C3 | H1 | 120.0° | 119.9° |
| C3 | C4 | C5 | 121.0° | 120.1° |
| C3 | C4 | H2 | 119.5° | 119.9° |
| C4 | C3 | H1 | 120.0° | 120.0° |
| C4 | C5 | C6 | 118.4° | 120.0° |
| C4 | C5 | C21 | 118.6° | 120.0° |
| C5 | C4 | H2 | 119.5° | 120.0° |
| C5 | C6 | N1 | 119.7° | 126.2° |
| C6 | C5 | C21 | 122.7° | 120.0° |
| C5 | C6 | C20 | 130.3° | 126.2° |
| C6 | N1 | N2 | 107.6° | 110.0° |
| N1 | C6 | C20 | 109.6° | 107.6° |
| N1 | N2 | C7 | 121.2° | 125.4° |
| N1 | N2 | C15 | 110.7° | 109.2° |
| N2 | C7 | O3 | 120.2° | 120.0° |
| N2 | C7 | C8 | 117.7° | 120.0° |
| C7 | N2 | C15 | 128.0° | 125.4° |
| O3 | C7 | C8 | 122.0° | 120.0° |
| C7 | C8 | C9 | 118.2° | 120.1° |
| C7 | C8 | C13 | 122.6° | 120.2° |
| C8 | C9 | CL1 | 121.1° | 120.1° |
| C8 | C9 | C10 | 121.1° | 119.8° |
| C9 | C8 | C13 | 119.2° | 119.7° |
| CL1 | C9 | C10 | 117.8° | 120.1° |
| C9 | C10 | C11 | 119.2° | 120.2° |
| C9 | C10 | H3 | 120.4° | 119.9° |
| C10 | C11 | C12 | 120.6° | 120.3° |
| C11 | C10 | H3 | 120.4° | 119.9° |
| C10 | C11 | H4 | 119.7° | 119.9° |
| C11 | C12 | C13 | 120.7° | 120.2° |
| C12 | C11 | H4 | 119.7° | 119.8° |
| C11 | C12 | H5 | 119.6° | 119.9° |
| C12 | C13 | C14 | 118.2° | 120.1° |
| C12 | C13 | C8 | 119.1° | 119.8° |
| C13 | C12 | H5 | 119.7° | 119.9° |
| C13 | C14 | F1 | 113.3° | 109.5° |
| C13 | C14 | F2 | 112.6° | 109.5° |
| C13 | C14 | F3 | 112.7° | 109.4° |
| C14 | C13 | C8 | 122.7° | 120.1° |
| F1 | C14 | F2 | 105.0° | 109.5° |
| F1 | C14 | F3 | 106.2° | 109.5° |
| F2 | C14 | F3 | 106.4° | 109.5° |
| N2 | C15 | C16 | 132.6° | 133.6° |
| N2 | C15 | C20 | 105.3° | 106.8° |
| C15 | C16 | C17 | 118.0° | 119.9° |
| C16 | C15 | C20 | 122.1° | 119.6° |
| C15 | C16 | H6 | 121.0° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.6° |
| C17 | C16 | H6 | 121.0° | 120.1° |
| C16 | C17 | H7 | 120.0° | 119.7° |
| C17 | C18 | CL2 | 118.4° | 119.8° |
| C17 | C18 | C19 | 122.8° | 120.4° |
| C18 | C17 | H7 | 120.0° | 119.7° |
| CL2 | C18 | C19 | 118.8° | 119.8° |
| C18 | C19 | C20 | 117.8° | 119.7° |
| C18 | C19 | H8 | 121.1° | 120.1° |
| C19 | C20 | C6 | 133.9° | 133.8° |
| C19 | C20 | C15 | 119.3° | 119.8° |
| C20 | C19 | H8 | 121.1° | 120.2° |
| C5 | C21 | O4 | 117.2° | 120.1° |
| C5 | C21 | C29 | 120.1° | 119.9° |
| C21 | O4 | C22 | 119.5° | 117.0° |
| O4 | C21 | C29 | 122.6° | 120.0° |
| O4 | C22 | C23 | 105.9° | 109.5° |
| O4 | C22 | H10 | 110.3° | 109.5° |
| O4 | C22 | H9 | 110.3° | 109.5° |
| C22 | C23 | C24 | 120.7° | 120.0° |
| C22 | C23 | C28 | 120.5° | 120.0° |
| C23 | C22 | H10 | 110.4° | 109.4° |
| C23 | C22 | H9 | 110.4° | 109.5° |
| C23 | C24 | C25 | 120.5° | 120.0° |
| C24 | C23 | C28 | 118.8° | 120.0° |
| C23 | C24 | H11 | 119.8° | 120.1° |
| C24 | C25 | C26 | 120.2° | 120.0° |
| C25 | C24 | H11 | 119.7° | 119.9° |
| C24 | C25 | H12 | 119.9° | 120.0° |
| C25 | C26 | C27 | 119.8° | 120.0° |
| C26 | C25 | H12 | 119.9° | 120.0° |
| C25 | C26 | H13 | 120.1° | 120.0° |
| C26 | C27 | C28 | 120.2° | 120.0° |
| C27 | C26 | H13 | 120.1° | 120.0° |
| C26 | C27 | H14 | 119.9° | 120.0° |
| C27 | C28 | C23 | 120.5° | 120.0° |
| C28 | C27 | H14 | 119.9° | 120.0° |
| C27 | C28 | H15 | 119.7° | 120.0° |
| C21 | C29 | C2 | 120.4° | 119.9° |
| C21 | C29 | H16 | 119.8° | 120.1° |
| C2 | C29 | H16 | 119.8° | 120.0° |
| C6 | C20 | C15 | 106.7° | 106.3° |
| C23 | C28 | H15 | 119.7° | 120.0° |
| H10 | C22 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 176.2° | 179.9° |
| O1 | C1 | C2 | C3 | 14.3° | 180.0° |
| O1 | C1 | C2 | C29 | 163.6° | 0.2° |
| O1 | C1 | O2 | H17 | 0.0° | 0.0° |
| O2 | C1 | C2 | C3 | 169.2° | 0.0° |
| O2 | C1 | C2 | C29 | 12.8° | 179.7° |
| C1 | C2 | C3 | C29 | 177.9° | 179.7° |
| C1 | C2 | C3 | C4 | 179.0° | 179.8° |
| C1 | C2 | C29 | C21 | 179.3° | 179.7° |
| C2 | C1 | O2 | H17 | 176.2° | 180.0° |
| C1 | C2 | C29 | H16 | 0.7° | 0.3° |
| C1 | C2 | C3 | H1 | 1.0° | 0.2° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.1° |
| C3 | C2 | C29 | C21 | 1.4° | 0.0° |
| C2 | C3 | C4 | H2 | 179.1° | 180.0° |
| C3 | C2 | C29 | H16 | 178.6° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 176.7° | 180.0° |
| C3 | C4 | C5 | C21 | 2.4° | 0.1° |
| C4 | C3 | C2 | C29 | 1.0° | 0.0° |
| C4 | C5 | C6 | C21 | 174.1° | 179.9° |
| C4 | C5 | C6 | N1 | 42.7° | 133.7° |
| C4 | C5 | C21 | O4 | 179.1° | 180.0° |
| C4 | C5 | C21 | C29 | 2.0° | 0.1° |
| C4 | C5 | C6 | C20 | 129.5° | 46.3° |
| C5 | C4 | C3 | H1 | 179.1° | 179.9° |
| C5 | C6 | N1 | C20 | 173.7° | 180.0° |
| C5 | C6 | N1 | N2 | 176.7° | 180.0° |
| C5 | C6 | C20 | C19 | 5.9° | 0.0° |
| C6 | C5 | C21 | O4 | 5.0° | 0.1° |
| C6 | C5 | C21 | C29 | 176.1° | 180.0° |
| C5 | C6 | C20 | C15 | 175.6° | 180.0° |
| C6 | C5 | C4 | H2 | 3.3° | 0.1° |
| C6 | N1 | N2 | C7 | 180.0° | 180.0° |
| C6 | N1 | N2 | C15 | 2.3° | 0.0° |
| N1 | C6 | C20 | C19 | 178.7° | 180.0° |
| N1 | C6 | C5 | C21 | 143.3° | 46.4° |
| N1 | C6 | C20 | C15 | 2.7° | 0.0° |
| N1 | N2 | C7 | C15 | 177.3° | 180.0° |
| N1 | N2 | C7 | O3 | 160.6° | 85.3° |
| N1 | N2 | C7 | C8 | 22.7° | 94.7° |
| N1 | N2 | C15 | C16 | 178.6° | 180.0° |
| N2 | N1 | C6 | C20 | 3.1° | 0.0° |
| N1 | N2 | C15 | C20 | 0.5° | 0.0° |
| N2 | C7 | O3 | C8 | 176.5° | 180.0° |
| N2 | C7 | C8 | C9 | 61.5° | 6.0° |
| C7 | N2 | C15 | C16 | 1.0° | 0.0° |
| N2 | C7 | C8 | C13 | 120.0° | 174.3° |
| C7 | N2 | C15 | C20 | 178.1° | 180.0° |
| O3 | C7 | C8 | C9 | 115.1° | 174.0° |
| O3 | C7 | N2 | C15 | 22.0° | 94.7° |
| O3 | C7 | C8 | C13 | 63.4° | 5.7° |
| C7 | C8 | C9 | C13 | 178.6° | 179.7° |
| C7 | C8 | C9 | CL1 | 0.3° | 0.0° |
| C7 | C8 | C9 | C10 | 179.0° | 180.0° |
| C7 | C8 | C13 | C12 | 179.9° | 180.0° |
| C7 | C8 | C13 | C14 | 2.1° | 0.0° |
| C8 | C7 | N2 | C15 | 154.6° | 85.3° |
| C8 | C9 | CL1 | C10 | 179.3° | 179.9° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C9 | C8 | C13 | C12 | 1.4° | 0.3° |
| C9 | C8 | C13 | C14 | 179.4° | 179.8° |
| C8 | C9 | C10 | H3 | 179.5° | 179.7° |
| CL1 | C9 | C10 | C11 | 179.8° | 180.0° |
| CL1 | C9 | C8 | C13 | 178.9° | 179.7° |
| CL1 | C9 | C10 | H3 | 0.2° | 0.3° |
| C9 | C10 | C11 | H3 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.5° | 0.3° |
| C10 | C9 | C8 | C13 | 0.4° | 0.2° |
| C9 | C10 | C11 | H4 | 179.5° | 179.8° |
| C10 | C11 | C12 | H4 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.5° | 0.3° |
| C10 | C11 | C12 | H5 | 179.5° | 179.9° |
| C11 | C12 | C13 | H5 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 179.5° | 179.9° |
| C11 | C12 | C13 | C8 | 1.5° | 0.0° |
| C12 | C11 | C10 | H3 | 179.5° | 180.0° |
| C12 | C13 | C14 | C8 | 178.0° | 180.0° |
| C12 | C13 | C14 | F1 | 139.5° | 0.1° |
| C12 | C13 | C14 | F2 | 20.5° | 120.0° |
| C12 | C13 | C14 | F3 | 99.8° | 120.1° |
| C13 | C12 | C11 | H4 | 179.5° | 179.8° |
| C13 | C14 | F1 | F2 | 123.3° | 120.1° |
| C13 | C14 | F1 | F3 | 124.3° | 119.9° |
| C13 | C14 | F2 | F3 | 123.9° | 119.9° |
| C14 | C13 | C12 | H5 | 0.5° | 0.2° |
| F1 | C14 | F2 | F3 | 112.3° | 120.0° |
| F1 | C14 | C13 | C8 | 38.5° | 180.0° |
| F2 | C14 | C13 | C8 | 157.5° | 60.0° |
| F3 | C14 | C13 | C8 | 82.2° | 60.0° |
| N2 | C15 | C16 | C20 | 179.0° | 179.9° |
| N2 | C15 | C16 | C17 | 178.4° | 180.0° |
| N2 | C15 | C20 | C19 | 179.9° | 180.0° |
| N2 | C15 | C20 | C6 | 1.3° | 0.0° |
| N2 | C15 | C16 | H6 | 1.6° | 0.1° |
| C15 | C16 | C17 | H6 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.4° | 0.1° |
| C16 | C15 | C20 | C19 | 0.7° | 0.0° |
| C16 | C15 | C20 | C6 | 179.5° | 180.0° |
| C15 | C16 | C17 | H7 | 178.6° | 180.0° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C16 | C17 | C18 | CL2 | 179.6° | 180.0° |
| C16 | C17 | C18 | C19 | 0.9° | 0.0° |
| C17 | C16 | C15 | C20 | 0.6° | 0.1° |
| C17 | C18 | CL2 | C19 | 179.5° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C17 | C16 | H6 | 178.6° | 180.0° |
| C17 | C18 | C19 | H8 | 179.6° | 180.0° |
| CL2 | C18 | C19 | C20 | 179.1° | 180.0° |
| CL2 | C18 | C17 | H7 | 0.4° | 0.0° |
| CL2 | C18 | C19 | H8 | 0.9° | 0.0° |
| C18 | C19 | C20 | H8 | 180.0° | 180.0° |
| C18 | C19 | C20 | C6 | 179.6° | 180.0° |
| C18 | C19 | C20 | C15 | 1.2° | 0.0° |
| C19 | C18 | C17 | H7 | 179.0° | 180.0° |
| C19 | C20 | C6 | C15 | 178.6° | 180.0° |
| C5 | C21 | O4 | C29 | 178.8° | 179.9° |
| C5 | C21 | O4 | C22 | 178.2° | 174.8° |
| C5 | C21 | C29 | C2 | 0.2° | 0.0° |
| C21 | C5 | C6 | C20 | 44.5° | 133.5° |
| C21 | C5 | C4 | H2 | 177.6° | 180.0° |
| C5 | C21 | C29 | H16 | 179.8° | 180.0° |
| C21 | O4 | C22 | C23 | 174.5° | 175.1° |
| O4 | C21 | C29 | C2 | 179.0° | 180.0° |
| C21 | O4 | C22 | H10 | 66.1° | 55.2° |
| C21 | O4 | C22 | H9 | 55.0° | 64.8° |
| O4 | C21 | C29 | H16 | 1.0° | 0.1° |
| O4 | C22 | C23 | H10 | 119.4° | 120.0° |
| O4 | C22 | C23 | H9 | 119.4° | 120.1° |
| O4 | C22 | C23 | C24 | 96.1° | 95.0° |
| C22 | O4 | C21 | C29 | 0.6° | 5.3° |
| O4 | C22 | C23 | C28 | 82.8° | 85.4° |
| O4 | C22 | H10 | H9 | 121.6° | 120.0° |
| C22 | C23 | C24 | C28 | 178.9° | 179.7° |
| C22 | C23 | C24 | C25 | 179.6° | 180.0° |
| C22 | C23 | C28 | C27 | 179.4° | 179.8° |
| C23 | C22 | H10 | H9 | 121.7° | 120.0° |
| C22 | C23 | C24 | H11 | 0.5° | 0.1° |
| C22 | C23 | C28 | H15 | 0.6° | 0.0° |
| C23 | C24 | C25 | H11 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.6° | 0.1° |
| C24 | C23 | C28 | C27 | 0.5° | 0.6° |
| C24 | C23 | C22 | H10 | 144.5° | 25.0° |
| C24 | C23 | C22 | H9 | 23.3° | 145.0° |
| C23 | C24 | C25 | H12 | 179.4° | 179.9° |
| C24 | C23 | C28 | H15 | 179.5° | 179.7° |
| C24 | C25 | C26 | H12 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.4° | 0.1° |
| C25 | C24 | C23 | C28 | 0.6° | 0.4° |
| C24 | C25 | C26 | H13 | 179.6° | 179.9° |
| C25 | C26 | C27 | H13 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.3° | 0.3° |
| C26 | C25 | C24 | H11 | 179.4° | 180.0° |
| C25 | C26 | C27 | H14 | 179.7° | 179.9° |
| C26 | C27 | C28 | H14 | 180.0° | 179.8° |
| C26 | C27 | C28 | C23 | 0.3° | 0.5° |
| C27 | C26 | C25 | H12 | 179.6° | 180.0° |
| C26 | C27 | C28 | H15 | 179.7° | 179.7° |
| C27 | C28 | C23 | H15 | 180.0° | 179.8° |
| C28 | C27 | C26 | H13 | 179.7° | 179.9° |
| C21 | C29 | C2 | H16 | 180.0° | 180.0° |
| C29 | C2 | C3 | H1 | 179.0° | 180.0° |
| C6 | C20 | C19 | H8 | 0.4° | 0.0° |
| C28 | C23 | C22 | H10 | 36.6° | 154.7° |
| C28 | C23 | C22 | H9 | 157.8° | 34.7° |
| C28 | C23 | C24 | H11 | 179.4° | 179.7° |
| C23 | C28 | C27 | H14 | 179.7° | 179.7° |
| C8 | C13 | C12 | H5 | 178.6° | 179.8° |
| C20 | C15 | C16 | H6 | 179.4° | 180.0° |
| C15 | C20 | C19 | H8 | 178.8° | 180.0° |
| H2 | C4 | C3 | H1 | 0.9° | 0.0° |
| H3 | C10 | C11 | H4 | 0.5° | 0.1° |
| H4 | C11 | C12 | H5 | 0.5° | 0.0° |
| H6 | C16 | C17 | H7 | 1.4° | 0.1° |
| H11 | C24 | C25 | H12 | 0.6° | 0.0° |
| H12 | C25 | C26 | H13 | 0.4° | 0.1° |
| H13 | C26 | C27 | H14 | 0.3° | 0.1° |
| H14 | C27 | C28 | H15 | 0.4° | 0.1° |
