A1IPY
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 | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C6 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.40Å | 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 | 1.75Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | 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 | 1.51Å | |
| C14 | F1 | sing | 1.40Å | 1.33Å | |
| C14 | F2 | sing | 1.40Å | 1.32Å | |
| C14 | F3 | sing | 1.40Å | 1.34Å | |
| N2 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | CL2 | sing | 1.74Å | 1.74Å | |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | O4 | sing | 1.43Å | 1.44Å | |
| O4 | C23 | sing | 1.36Å | 1.38Å | |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C29 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C20 | sing | 1.47Å | 1.43Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.40Å | Aromatic |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| 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 | |
| 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 | 117.2° | 120.0° |
| O2 | C1 | C2 | 117.6° | 120.0° |
| C1 | O2 | H17 | 109.5° | 117.0° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C1 | C2 | C29 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C3 | C2 | C29 | 119.5° | 119.9° |
| C2 | C3 | H1 | 120.1° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.0° |
| C4 | C3 | H1 | 120.2° | 120.0° |
| C3 | C4 | H2 | 119.5° | 120.0° |
| C4 | C5 | C6 | 117.1° | 120.0° |
| C4 | C5 | C21 | 119.2° | 120.0° |
| C5 | C4 | H2 | 119.5° | 120.0° |
| C5 | C6 | N1 | 120.9° | 126.2° |
| C6 | C5 | C21 | 123.3° | 120.0° |
| C5 | C6 | C20 | 129.1° | 126.2° |
| C6 | N1 | N2 | 107.4° | 110.0° |
| N1 | C6 | C20 | 109.6° | 107.6° |
| N1 | N2 | C7 | 121.3° | 125.4° |
| N1 | N2 | C15 | 110.4° | 109.2° |
| N2 | C7 | O3 | 119.1° | 120.0° |
| N2 | C7 | C8 | 117.4° | 120.0° |
| C7 | N2 | C15 | 128.2° | 125.3° |
| O3 | C7 | C8 | 123.4° | 120.0° |
| C7 | C8 | C9 | 118.2° | 120.2° |
| C7 | C8 | C13 | 122.9° | 120.2° |
| C8 | C9 | CL1 | 121.1° | 120.1° |
| C8 | C9 | C10 | 121.3° | 119.8° |
| C9 | C8 | C13 | 118.9° | 119.7° |
| CL1 | C9 | C10 | 117.6° | 120.1° |
| C9 | C10 | C11 | 119.4° | 120.1° |
| C9 | C10 | H3 | 120.3° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.4° |
| C10 | C11 | H4 | 119.7° | 119.8° |
| C11 | C10 | H3 | 120.3° | 119.9° |
| C11 | C12 | C13 | 121.0° | 120.2° |
| C12 | C11 | H4 | 119.7° | 119.9° |
| C11 | C12 | H5 | 119.5° | 119.9° |
| C12 | C13 | C14 | 117.8° | 120.1° |
| C12 | C13 | C8 | 118.9° | 119.9° |
| C13 | C12 | H5 | 119.5° | 119.9° |
| C13 | C14 | F1 | 113.5° | 109.5° |
| C13 | C14 | F2 | 113.3° | 109.5° |
| C13 | C14 | F3 | 113.0° | 109.4° |
| C14 | C13 | C8 | 123.3° | 120.1° |
| F1 | C14 | F2 | 103.4° | 109.5° |
| F1 | C14 | F3 | 106.0° | 109.4° |
| F2 | C14 | F3 | 107.0° | 109.4° |
| N2 | C15 | C16 | 133.2° | 133.6° |
| N2 | C15 | C20 | 105.2° | 106.8° |
| C15 | C16 | C17 | 118.3° | 119.9° |
| C16 | C15 | C20 | 121.7° | 119.6° |
| C15 | C16 | H6 | 120.9° | 120.0° |
| C16 | C17 | C18 | 119.6° | 120.6° |
| C16 | C17 | H7 | 120.2° | 119.7° |
| C17 | C16 | H6 | 120.8° | 120.1° |
| C17 | C18 | CL2 | 119.6° | 119.8° |
| C17 | C18 | C19 | 123.0° | 120.4° |
| C18 | C17 | H7 | 120.2° | 119.7° |
| CL2 | C18 | C19 | 117.4° | 119.8° |
| C18 | C19 | C20 | 117.8° | 119.6° |
| C18 | C19 | H8 | 121.1° | 120.2° |
| C19 | C20 | C6 | 133.0° | 133.8° |
| C19 | C20 | C15 | 119.6° | 119.9° |
| C20 | C19 | H8 | 121.1° | 120.2° |
| C5 | C21 | C22 | 124.3° | 119.9° |
| C5 | C21 | C29 | 118.9° | 120.0° |
| C21 | C22 | O4 | 103.5° | 109.4° |
| C22 | C21 | C29 | 116.7° | 120.0° |
| C21 | C22 | H9 | 110.9° | 109.5° |
| C21 | C22 | H10 | 110.9° | 109.5° |
| C22 | O4 | C23 | 119.4° | 117.0° |
| O4 | C22 | H9 | 110.9° | 109.4° |
| O4 | C22 | H10 | 111.0° | 109.5° |
| O4 | C23 | C24 | 122.6° | 120.0° |
| O4 | C23 | C28 | 117.5° | 120.1° |
| C23 | C24 | C25 | 119.5° | 119.9° |
| C24 | C23 | C28 | 119.9° | 119.9° |
| C23 | C24 | H11 | 120.3° | 120.0° |
| C24 | C25 | C26 | 120.8° | 120.1° |
| C25 | C24 | H11 | 120.3° | 120.1° |
| C24 | C25 | H12 | 119.6° | 120.0° |
| C25 | C26 | C27 | 119.5° | 120.1° |
| C26 | C25 | H12 | 119.6° | 119.9° |
| C25 | C26 | H13 | 120.2° | 120.0° |
| C26 | C27 | C28 | 120.6° | 120.1° |
| C27 | C26 | H13 | 120.2° | 119.9° |
| C26 | C27 | H14 | 119.7° | 120.0° |
| C27 | C28 | C23 | 119.8° | 119.9° |
| C28 | C27 | H14 | 119.7° | 119.9° |
| C27 | C28 | H15 | 120.1° | 120.1° |
| C21 | C29 | C2 | 121.5° | 120.0° |
| C21 | C29 | H16 | 119.3° | 120.0° |
| C2 | C29 | H16 | 119.2° | 120.0° |
| C6 | C20 | C15 | 107.3° | 106.4° |
| C23 | C28 | H15 | 120.1° | 120.0° |
| H9 | C22 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 178.4° | 180.0° |
| O1 | C1 | C2 | C3 | 175.6° | 180.0° |
| O1 | C1 | C2 | C29 | 5.4° | 0.0° |
| O1 | C1 | O2 | H17 | 0.0° | 0.0° |
| O2 | C1 | C2 | C3 | 5.9° | 0.0° |
| O2 | C1 | C2 | C29 | 173.1° | 180.0° |
| C1 | C2 | C3 | C29 | 179.0° | 179.9° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | C29 | C21 | 178.7° | 180.0° |
| C1 | C2 | C3 | H1 | 0.3° | 0.2° |
| C1 | C2 | C29 | H16 | 1.3° | 0.1° |
| C2 | C1 | O2 | H17 | 178.4° | 180.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.9° | 0.3° |
| C3 | C2 | C29 | C21 | 0.4° | 0.0° |
| C3 | C2 | C29 | H16 | 179.6° | 180.0° |
| C2 | C3 | C4 | H2 | 179.1° | 179.8° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 176.5° | 180.0° |
| C3 | C4 | C5 | C21 | 3.5° | 0.5° |
| C4 | C3 | C2 | C29 | 0.7° | 0.0° |
| C4 | C5 | C6 | C21 | 172.7° | 179.5° |
| C4 | C5 | C6 | N1 | 50.0° | 130.5° |
| C4 | C5 | C21 | C22 | 179.2° | 179.8° |
| C4 | C5 | C21 | C29 | 4.4° | 0.5° |
| C4 | C5 | C6 | C20 | 121.7° | 49.5° |
| C5 | C4 | C3 | H1 | 179.1° | 180.0° |
| C5 | C6 | N1 | C20 | 173.2° | 180.0° |
| C5 | C6 | N1 | N2 | 176.9° | 180.0° |
| C5 | C6 | C20 | C19 | 5.3° | 0.3° |
| C6 | C5 | C21 | C22 | 8.2° | 0.3° |
| C6 | C5 | C21 | C29 | 176.9° | 180.0° |
| C5 | C6 | C20 | C15 | 175.0° | 180.0° |
| C6 | C5 | C4 | H2 | 3.5° | 0.0° |
| C6 | N1 | N2 | C7 | 180.0° | 180.0° |
| C6 | N1 | N2 | C15 | 3.6° | 0.0° |
| N1 | C6 | C20 | C19 | 177.8° | 179.7° |
| N1 | C6 | C5 | C21 | 137.3° | 50.0° |
| N1 | C6 | C20 | C15 | 2.5° | 0.0° |
| N1 | N2 | C7 | C15 | 175.7° | 180.0° |
| N1 | N2 | C7 | O3 | 159.9° | 94.2° |
| N1 | N2 | C7 | C8 | 22.8° | 85.8° |
| N1 | N2 | C15 | C16 | 178.6° | 180.0° |
| N2 | N1 | C6 | C20 | 3.7° | 0.0° |
| N1 | N2 | C15 | C20 | 2.0° | 0.0° |
| N2 | C7 | O3 | C8 | 177.2° | 180.0° |
| N2 | C7 | C8 | C9 | 53.1° | 4.6° |
| C7 | N2 | C15 | C16 | 2.5° | 0.0° |
| N2 | C7 | C8 | C13 | 128.0° | 175.4° |
| C7 | N2 | C15 | C20 | 178.1° | 180.0° |
| O3 | C7 | C8 | C9 | 124.1° | 175.4° |
| O3 | C7 | N2 | C15 | 24.4° | 85.8° |
| O3 | C7 | C8 | C13 | 54.8° | 4.6° |
| C7 | C8 | C9 | C13 | 179.0° | 179.9° |
| C7 | C8 | C9 | CL1 | 0.8° | 0.1° |
| C7 | C8 | C9 | C10 | 179.7° | 179.7° |
| C7 | C8 | C13 | C12 | 179.6° | 179.4° |
| C7 | C8 | C13 | C14 | 0.0° | 0.0° |
| C8 | C7 | N2 | C15 | 152.9° | 94.2° |
| C8 | C9 | CL1 | C10 | 179.0° | 179.8° |
| C8 | C9 | C10 | C11 | 1.1° | 0.0° |
| C9 | C8 | C13 | C12 | 0.7° | 0.5° |
| C9 | C8 | C13 | C14 | 178.9° | 180.0° |
| C8 | C9 | C10 | H3 | 178.9° | 180.0° |
| CL1 | C9 | C10 | C11 | 179.9° | 179.7° |
| CL1 | C9 | C8 | C13 | 179.7° | 180.0° |
| CL1 | C9 | C10 | H3 | 0.1° | 0.2° |
| C9 | C10 | C11 | H3 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C8 | C13 | 1.3° | 0.2° |
| C9 | C10 | C11 | H4 | 179.8° | 179.7° |
| C10 | C11 | C12 | H4 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.4° | 0.2° |
| C10 | C11 | C12 | H5 | 179.6° | 179.8° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.7° | 180.0° |
| C11 | C12 | C13 | C8 | 0.2° | 0.5° |
| C12 | C11 | C10 | H3 | 179.8° | 180.0° |
| C12 | C13 | C14 | C8 | 179.6° | 179.4° |
| C12 | C13 | C14 | F1 | 135.9° | 0.6° |
| C12 | C13 | C14 | F2 | 106.6° | 119.5° |
| C12 | C13 | C14 | F3 | 15.2° | 120.5° |
| C13 | C12 | C11 | H4 | 179.6° | 180.0° |
| C13 | C14 | F1 | F2 | 123.1° | 120.1° |
| C13 | C14 | F1 | F3 | 124.5° | 119.9° |
| C13 | C14 | F2 | F3 | 125.1° | 120.0° |
| C14 | C13 | C12 | H5 | 0.2° | 0.0° |
| F1 | C14 | F2 | F3 | 111.6° | 120.0° |
| F1 | C14 | C13 | C8 | 43.7° | 179.9° |
| F2 | C14 | C13 | C8 | 73.9° | 60.0° |
| F3 | C14 | C13 | C8 | 164.3° | 60.0° |
| N2 | C15 | C16 | C20 | 179.3° | 180.0° |
| N2 | C15 | C16 | C17 | 179.0° | 180.0° |
| N2 | C15 | C20 | C19 | 180.0° | 179.7° |
| N2 | C15 | C20 | C6 | 0.3° | 0.0° |
| N2 | C15 | C16 | H6 | 1.0° | 0.0° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.5° | 0.0° |
| C16 | C15 | C20 | C19 | 0.5° | 0.3° |
| C16 | C15 | C20 | C6 | 179.2° | 180.0° |
| C15 | C16 | C17 | H7 | 178.5° | 179.7° |
| C16 | C17 | C18 | H7 | 180.0° | 179.7° |
| C16 | C17 | C18 | CL2 | 179.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.2° | 0.3° |
| C17 | C16 | C15 | C20 | 1.7° | 0.0° |
| C17 | C18 | CL2 | C19 | 179.3° | 180.0° |
| C17 | C18 | C19 | C20 | 1.0° | 0.6° |
| C18 | C17 | C16 | H6 | 178.5° | 180.0° |
| C17 | C18 | C19 | H8 | 179.0° | 180.0° |
| CL2 | C18 | C19 | C20 | 179.7° | 179.5° |
| CL2 | C18 | C17 | H7 | 1.0° | 0.0° |
| CL2 | C18 | C19 | H8 | 0.3° | 0.0° |
| C18 | C19 | C20 | H8 | 180.0° | 179.5° |
| C18 | C19 | C20 | C6 | 179.5° | 179.8° |
| C18 | C19 | C20 | C15 | 0.8° | 0.5° |
| C19 | C18 | C17 | H7 | 179.8° | 180.0° |
| C19 | C20 | C6 | C15 | 179.7° | 179.7° |
| C5 | C21 | C22 | C29 | 174.9° | 179.7° |
| C5 | C21 | C22 | O4 | 134.6° | 175.2° |
| C5 | C21 | C29 | C2 | 2.9° | 0.2° |
| C21 | C5 | C6 | C20 | 51.0° | 130.0° |
| C5 | C21 | C22 | H9 | 15.6° | 55.3° |
| C5 | C21 | C22 | H10 | 106.4° | 64.8° |
| C5 | C21 | C29 | H16 | 177.1° | 179.7° |
| C21 | C5 | C4 | H2 | 176.5° | 179.5° |
| C21 | C22 | O4 | H9 | 119.0° | 119.9° |
| C21 | C22 | O4 | H10 | 119.0° | 120.0° |
| C21 | C22 | O4 | C23 | 170.7° | 175.0° |
| C22 | C21 | C29 | C2 | 178.1° | 180.0° |
| C21 | C22 | H9 | H10 | 122.8° | 120.0° |
| C22 | C21 | C29 | H16 | 1.9° | 0.0° |
| C22 | O4 | C23 | C24 | 5.5° | 174.9° |
| O4 | C22 | C21 | C29 | 40.3° | 5.1° |
| C22 | O4 | C23 | C28 | 173.3° | 4.8° |
| O4 | C22 | H9 | H10 | 122.8° | 120.0° |
| O4 | C23 | C24 | C28 | 178.7° | 179.7° |
| O4 | C23 | C24 | C25 | 179.3° | 179.7° |
| O4 | C23 | C28 | C27 | 179.5° | 179.7° |
| C23 | O4 | C22 | H9 | 51.7° | 55.1° |
| C23 | O4 | C22 | H10 | 70.2° | 65.0° |
| O4 | C23 | C24 | H11 | 0.7° | 0.3° |
| O4 | C23 | C28 | H15 | 0.5° | 0.2° |
| C23 | C24 | C25 | H11 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.0° |
| C24 | C23 | C28 | C27 | 0.7° | 0.0° |
| C23 | C24 | C25 | H12 | 179.8° | 180.0° |
| C24 | C23 | C28 | H15 | 179.3° | 180.0° |
| C24 | C25 | C26 | H12 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C25 | C24 | C23 | C28 | 0.6° | 0.0° |
| C24 | C25 | C26 | H13 | 179.9° | 180.0° |
| C25 | C26 | C27 | H13 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C26 | C25 | C24 | H11 | 179.8° | 180.0° |
| C25 | C26 | C27 | H14 | 179.9° | 180.0° |
| C26 | C27 | C28 | H14 | 180.0° | 179.9° |
| C26 | C27 | C28 | C23 | 0.3° | 0.0° |
| C27 | C26 | C25 | H12 | 179.9° | 180.0° |
| C26 | C27 | C28 | H15 | 179.7° | 180.0° |
| C27 | C28 | C23 | H15 | 180.0° | 179.9° |
| C28 | C27 | C26 | H13 | 179.9° | 180.0° |
| C21 | C29 | C2 | H16 | 180.0° | 179.9° |
| C29 | C21 | C22 | H9 | 159.4° | 125.0° |
| C29 | C21 | C22 | H10 | 78.7° | 114.9° |
| C29 | C2 | C3 | H1 | 179.3° | 179.7° |
| C6 | C20 | C19 | H8 | 0.5° | 0.3° |
| C28 | C23 | C24 | H11 | 179.4° | 179.9° |
| C23 | C28 | C27 | H14 | 179.7° | 180.0° |
| C8 | C13 | C12 | H5 | 179.8° | 179.5° |
| C20 | C15 | C16 | H6 | 178.3° | 180.0° |
| C15 | C20 | C19 | H8 | 179.2° | 180.0° |
| H7 | C17 | C16 | H6 | 1.5° | 0.3° |
| H4 | C11 | C12 | H5 | 0.4° | 0.0° |
| H4 | C11 | C10 | H3 | 0.2° | 0.2° |
| H1 | C3 | C4 | H2 | 0.9° | 0.0° |
| H11 | C24 | C25 | H12 | 0.2° | 0.0° |
| H12 | C25 | C26 | H13 | 0.1° | 0.1° |
| H13 | C26 | C27 | H14 | 0.1° | 0.0° |
| H14 | C27 | C28 | H15 | 0.3° | 0.1° |
