A1IRD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| F3 | C14 | sing | 1.40Å | 1.34Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.74Å | |
| F2 | C14 | sing | 1.40Å | 1.33Å | |
| C14 | F1 | sing | 1.40Å | 1.34Å | |
| C8 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | O3 | doub | 1.22Å | 1.21Å | |
| C7 | N2 | sing | 1.35Å | 1.39Å | |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C6 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C6 | C5 | sing | 1.48Å | 1.47Å | |
| C6 | C20 | sing | 1.47Å | 1.42Å | Aromatic |
| C5 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.50Å | |
| C2 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | O2 | sing | 1.35Å | 1.23Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | O4 | sing | 1.36Å | 1.36Å | |
| O4 | C22 | sing | 1.43Å | 1.43Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | CL2 | sing | 1.74Å | 1.75Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C23 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C23 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C24 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C26 | doub | 1.32Å | 1.34Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.37Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.37Å | Aromatic |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| 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 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | 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 | |
| C3 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 120.9° | 120.3° |
| C11 | C12 | C13 | 120.4° | 120.2° |
| C12 | C11 | H4 | 119.5° | 119.8° |
| C11 | C12 | H5 | 119.8° | 119.9° |
| C11 | C10 | C9 | 119.1° | 120.1° |
| C11 | C10 | H3 | 120.5° | 119.9° |
| C10 | C11 | H4 | 119.6° | 119.8° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C12 | C13 | C8 | 118.9° | 119.8° |
| C13 | C12 | H5 | 119.8° | 119.8° |
| C10 | C9 | C8 | 121.0° | 119.8° |
| C10 | C9 | CL1 | 118.7° | 120.0° |
| C9 | C10 | H3 | 120.4° | 120.0° |
| F3 | C14 | C13 | 112.7° | 109.4° |
| F3 | C14 | F2 | 106.6° | 109.5° |
| F3 | C14 | F1 | 106.3° | 109.5° |
| C14 | C13 | C8 | 121.3° | 120.1° |
| C13 | C14 | F2 | 113.0° | 109.5° |
| C13 | C14 | F1 | 112.3° | 109.5° |
| C13 | C8 | C9 | 119.7° | 119.7° |
| C13 | C8 | C7 | 121.0° | 120.2° |
| C8 | C9 | CL1 | 120.4° | 120.1° |
| C9 | C8 | C7 | 119.4° | 120.2° |
| F2 | C14 | F1 | 105.3° | 109.5° |
| C8 | C7 | O3 | 121.3° | 120.0° |
| C8 | C7 | N2 | 118.9° | 120.0° |
| O3 | C7 | N2 | 119.9° | 120.0° |
| C7 | N2 | N1 | 121.1° | 125.4° |
| C7 | N2 | C15 | 128.0° | 125.4° |
| N2 | N1 | C6 | 107.6° | 110.0° |
| N1 | N2 | C15 | 110.8° | 109.2° |
| N1 | C6 | C5 | 118.8° | 126.2° |
| N1 | C6 | C20 | 109.5° | 107.7° |
| C3 | C4 | C5 | 121.0° | 120.1° |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C3 | C4 | H2 | 119.5° | 119.9° |
| C4 | C3 | H1 | 119.8° | 120.0° |
| C4 | C5 | C6 | 118.5° | 120.0° |
| C4 | C5 | C21 | 118.3° | 119.9° |
| C5 | C4 | H2 | 119.5° | 120.0° |
| N2 | C15 | C16 | 131.8° | 133.6° |
| N2 | C15 | C20 | 105.6° | 106.9° |
| C3 | C2 | C1 | 120.5° | 119.9° |
| C3 | C2 | C27 | 119.6° | 120.1° |
| C2 | C3 | H1 | 119.8° | 120.0° |
| O1 | C1 | C2 | 117.8° | 120.0° |
| O1 | C1 | O2 | 124.3° | 120.0° |
| C5 | C6 | C20 | 130.8° | 126.2° |
| C6 | C5 | C21 | 122.9° | 120.1° |
| C6 | C20 | C15 | 106.1° | 106.3° |
| C6 | C20 | C19 | 134.9° | 133.8° |
| C5 | C21 | C27 | 120.5° | 120.0° |
| C5 | C21 | O4 | 117.2° | 120.0° |
| C1 | C2 | C27 | 119.8° | 120.0° |
| C2 | C1 | O2 | 117.8° | 120.0° |
| C2 | C27 | C21 | 120.2° | 119.9° |
| C2 | C27 | H14 | 119.9° | 120.1° |
| C1 | O2 | H15 | 109.5° | 117.0° |
| C16 | C15 | C20 | 122.6° | 119.6° |
| C15 | C16 | C17 | 117.5° | 119.9° |
| C15 | C16 | H6 | 121.2° | 120.0° |
| C15 | C20 | C19 | 118.9° | 119.9° |
| C16 | C17 | C18 | 120.2° | 120.6° |
| C17 | C16 | H6 | 121.3° | 120.1° |
| C16 | C17 | H7 | 119.9° | 119.7° |
| C20 | C19 | C18 | 117.8° | 119.7° |
| C20 | C19 | H8 | 121.1° | 120.2° |
| C27 | C21 | O4 | 122.2° | 120.0° |
| C21 | C27 | H14 | 119.9° | 120.1° |
| C21 | O4 | C22 | 117.8° | 117.0° |
| O4 | C22 | C23 | 106.1° | 109.5° |
| O4 | C22 | H9 | 110.3° | 109.5° |
| O4 | C22 | H10 | 110.3° | 109.5° |
| C17 | C18 | C19 | 123.0° | 120.4° |
| C17 | C18 | CL2 | 118.1° | 119.8° |
| C18 | C17 | H7 | 119.9° | 119.7° |
| C19 | C18 | CL2 | 118.9° | 119.8° |
| C18 | C19 | H8 | 121.1° | 120.1° |
| C22 | C23 | N3 | 117.9° | 119.1° |
| C22 | C23 | N4 | 117.5° | 119.2° |
| C23 | C22 | H9 | 110.3° | 109.5° |
| C23 | C22 | H10 | 110.3° | 109.4° |
| N3 | C23 | N4 | 124.5° | 121.7° |
| C23 | N3 | C24 | 116.7° | 120.8° |
| C23 | N4 | C26 | 116.8° | 120.9° |
| N3 | C24 | C25 | 122.6° | 119.1° |
| N3 | C24 | H11 | 118.7° | 120.4° |
| N4 | C26 | C25 | 122.6° | 119.1° |
| N4 | C26 | H13 | 118.7° | 120.5° |
| C24 | C25 | C26 | 116.8° | 118.4° |
| C25 | C24 | H11 | 118.7° | 120.5° |
| C24 | C25 | H12 | 121.6° | 120.8° |
| C26 | C25 | H12 | 121.6° | 120.8° |
| C25 | C26 | H13 | 118.7° | 120.4° |
| H9 | C22 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H4 | 180.0° | 179.8° |
| C11 | C12 | C13 | H5 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 0.1° | 0.2° |
| C11 | C12 | C13 | C14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.1° | 0.1° |
| C12 | C11 | C10 | H3 | 179.9° | 179.8° |
| C10 | C11 | C12 | C13 | 0.5° | 0.2° |
| C11 | C10 | C9 | H3 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 1.2° | 0.0° |
| C11 | C10 | C9 | CL1 | 179.6° | 179.9° |
| C10 | C11 | C12 | H5 | 179.5° | 180.0° |
| C12 | C13 | C14 | F3 | 21.9° | 120.0° |
| C12 | C13 | C14 | C8 | 179.9° | 179.9° |
| C12 | C13 | C8 | C9 | 1.2° | 0.3° |
| C12 | C13 | C14 | F2 | 99.0° | 120.0° |
| C12 | C13 | C14 | F1 | 142.0° | 0.1° |
| C12 | C13 | C8 | C7 | 179.9° | 180.0° |
| C13 | C12 | C11 | H4 | 179.5° | 180.0° |
| C10 | C9 | C8 | C13 | 1.8° | 0.3° |
| C10 | C9 | C8 | CL1 | 179.2° | 180.0° |
| C10 | C9 | C8 | C7 | 179.3° | 180.0° |
| C9 | C10 | C11 | H4 | 179.9° | 180.0° |
| F3 | C14 | C13 | F2 | 120.9° | 120.0° |
| F3 | C14 | C13 | F1 | 120.1° | 120.0° |
| F3 | C14 | C13 | C8 | 158.2° | 60.1° |
| F3 | C14 | F2 | F1 | 112.7° | 120.0° |
| C14 | C13 | C8 | C9 | 178.9° | 179.8° |
| C13 | C14 | F2 | F1 | 122.9° | 120.0° |
| C14 | C13 | C8 | C7 | 0.0° | 0.1° |
| C14 | C13 | C12 | H5 | 0.0° | 0.1° |
| C13 | C8 | C9 | C7 | 178.9° | 179.7° |
| C13 | C8 | C9 | CL1 | 179.0° | 179.7° |
| C8 | C13 | C14 | F2 | 80.9° | 59.9° |
| C8 | C13 | C14 | F1 | 38.1° | 180.0° |
| C13 | C8 | C7 | O3 | 62.6° | 5.9° |
| C13 | C8 | C7 | N2 | 119.1° | 174.1° |
| C8 | C13 | C12 | H5 | 179.9° | 179.7° |
| C9 | C8 | C7 | O3 | 118.5° | 173.8° |
| C9 | C8 | C7 | N2 | 59.8° | 6.2° |
| C8 | C9 | C10 | H3 | 178.8° | 180.0° |
| CL1 | C9 | C8 | C7 | 0.1° | 0.0° |
| CL1 | C9 | C10 | H3 | 0.4° | 0.0° |
| C8 | C7 | O3 | N2 | 178.3° | 180.0° |
| C8 | C7 | N2 | N1 | 22.2° | 94.7° |
| C8 | C7 | N2 | C15 | 154.6° | 85.3° |
| O3 | C7 | N2 | N1 | 159.5° | 85.3° |
| O3 | C7 | N2 | C15 | 23.7° | 94.7° |
| C7 | N2 | N1 | C15 | 177.3° | 180.0° |
| C7 | N2 | N1 | C6 | 178.3° | 179.9° |
| C7 | N2 | C15 | C16 | 1.3° | 0.1° |
| C7 | N2 | C15 | C20 | 178.7° | 180.0° |
| N2 | N1 | C6 | C5 | 175.9° | 179.9° |
| N2 | N1 | C6 | C20 | 5.3° | 0.1° |
| N1 | N2 | C15 | C16 | 178.3° | 179.9° |
| N1 | N2 | C15 | C20 | 1.7° | 0.0° |
| N1 | C6 | C5 | C4 | 40.1° | 133.5° |
| C6 | N1 | N2 | C15 | 4.4° | 0.1° |
| N1 | C6 | C5 | C20 | 168.3° | 179.8° |
| N1 | C6 | C5 | C21 | 146.5° | 46.1° |
| N1 | C6 | C20 | C15 | 4.2° | 0.1° |
| N1 | C6 | C20 | C19 | 176.6° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 175.9° | 180.0° |
| C3 | C4 | C5 | C21 | 2.2° | 0.3° |
| C4 | C3 | C2 | C1 | 178.6° | 180.0° |
| C4 | C3 | C2 | C27 | 1.6° | 0.3° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | C21 | 173.4° | 179.7° |
| C4 | C5 | C6 | C20 | 128.2° | 46.6° |
| C4 | C5 | C21 | C27 | 2.7° | 0.3° |
| C4 | C5 | C21 | O4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| N2 | C15 | C20 | C6 | 1.5° | 0.0° |
| N2 | C15 | C16 | C20 | 179.9° | 179.9° |
| N2 | C15 | C16 | C17 | 179.6° | 179.9° |
| N2 | C15 | C20 | C19 | 179.2° | 180.0° |
| N2 | C15 | C16 | H6 | 0.4° | 0.1° |
| C3 | C2 | C1 | O1 | 10.8° | 179.7° |
| C3 | C2 | C1 | C27 | 177.0° | 179.7° |
| C3 | C2 | C1 | O2 | 172.6° | 0.3° |
| C3 | C2 | C27 | C21 | 1.1° | 0.3° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C27 | H14 | 178.9° | 179.7° |
| O1 | C1 | C2 | O2 | 176.7° | 180.0° |
| O1 | C1 | C2 | C27 | 166.2° | 0.1° |
| O1 | C1 | O2 | H15 | 0.0° | 0.0° |
| C5 | C6 | C20 | C15 | 173.4° | 179.9° |
| C5 | C6 | C20 | C19 | 7.5° | 0.2° |
| C6 | C5 | C21 | C27 | 176.1° | 180.0° |
| C6 | C5 | C21 | O4 | 6.7° | 0.3° |
| C6 | C5 | C4 | H2 | 4.1° | 0.1° |
| C20 | C6 | C5 | C21 | 45.2° | 133.7° |
| C6 | C20 | C15 | C16 | 178.5° | 179.9° |
| C6 | C20 | C15 | C19 | 179.3° | 179.9° |
| C6 | C20 | C19 | C18 | 178.5° | 179.9° |
| C6 | C20 | C19 | H8 | 1.5° | 0.1° |
| C5 | C21 | C27 | C2 | 1.1° | 0.0° |
| C5 | C21 | C27 | O4 | 177.1° | 179.7° |
| C5 | C21 | O4 | C22 | 151.3° | 174.4° |
| C21 | C5 | C4 | H2 | 177.8° | 179.7° |
| C5 | C21 | C27 | H14 | 178.9° | 180.0° |
| C1 | C2 | C27 | C21 | 178.1° | 180.0° |
| C2 | C1 | O2 | H15 | 176.5° | 180.0° |
| C1 | C2 | C27 | H14 | 1.9° | 0.1° |
| C1 | C2 | C3 | H1 | 1.4° | 0.1° |
| C27 | C2 | C1 | O2 | 10.4° | 180.0° |
| C2 | C27 | C21 | H14 | 180.0° | 179.9° |
| C2 | C27 | C21 | O4 | 178.2° | 179.7° |
| C27 | C2 | C3 | H1 | 178.4° | 179.7° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C16 | C15 | C20 | C19 | 0.8° | 0.1° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H7 | 179.9° | 180.0° |
| C20 | C15 | C16 | C17 | 0.5° | 0.0° |
| C15 | C20 | C19 | C18 | 0.6° | 0.1° |
| C20 | C15 | C16 | H6 | 179.5° | 180.0° |
| C15 | C20 | C19 | H8 | 179.4° | 180.0° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | CL2 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | H8 | 180.0° | 180.0° |
| C20 | C19 | C18 | CL2 | 179.6° | 180.0° |
| C27 | C21 | O4 | C22 | 31.5° | 5.3° |
| C21 | O4 | C22 | C23 | 178.5° | 175.2° |
| C21 | O4 | C22 | H9 | 62.0° | 55.2° |
| C21 | O4 | C22 | H10 | 59.1° | 64.8° |
| O4 | C21 | C27 | H14 | 1.8° | 0.2° |
| O4 | C22 | C23 | H9 | 119.5° | 120.0° |
| O4 | C22 | C23 | H10 | 119.4° | 120.0° |
| O4 | C22 | C23 | N3 | 75.4° | 95.0° |
| O4 | C22 | C23 | N4 | 102.0° | 85.0° |
| O4 | C22 | H9 | H10 | 121.5° | 120.0° |
| C17 | C18 | C19 | CL2 | 179.7° | 180.0° |
| C18 | C17 | C16 | H6 | 179.9° | 180.0° |
| C17 | C18 | C19 | H8 | 179.9° | 180.0° |
| C19 | C18 | C17 | H7 | 179.7° | 180.0° |
| CL2 | C18 | C17 | H7 | 0.0° | 0.0° |
| CL2 | C18 | C19 | H8 | 0.3° | 0.0° |
| C22 | C23 | N3 | N4 | 177.2° | 180.0° |
| C22 | C23 | N3 | C24 | 179.9° | 179.9° |
| C22 | C23 | N4 | C26 | 179.6° | 180.0° |
| C23 | C22 | H9 | H10 | 121.5° | 120.0° |
| N3 | C23 | N4 | C26 | 2.3° | 0.0° |
| C23 | N3 | C24 | C25 | 1.4° | 0.0° |
| N3 | C23 | C22 | H9 | 165.1° | 25.1° |
| N3 | C23 | C22 | H10 | 44.0° | 145.0° |
| C23 | N3 | C24 | H11 | 178.5° | 180.0° |
| N4 | C23 | N3 | C24 | 2.7° | 0.0° |
| C23 | N4 | C26 | C25 | 0.7° | 0.0° |
| N4 | C23 | C22 | H9 | 17.5° | 154.9° |
| N4 | C23 | C22 | H10 | 138.6° | 35.0° |
| C23 | N4 | C26 | H13 | 179.3° | 180.0° |
| N3 | C24 | C25 | H11 | 180.0° | 180.0° |
| N3 | C24 | C25 | C26 | 0.0° | 0.0° |
| N3 | C24 | C25 | H12 | 180.0° | 180.0° |
| N4 | C26 | C25 | C24 | 0.4° | 0.0° |
| N4 | C26 | C25 | H13 | 180.0° | 180.0° |
| N4 | C26 | C25 | H12 | 179.6° | 180.0° |
| C24 | C25 | C26 | H12 | 180.0° | 180.0° |
| C24 | C25 | C26 | H13 | 179.6° | 180.0° |
| C26 | C25 | C24 | H11 | 180.0° | 180.0° |
| H2 | C4 | C3 | H1 | 0.0° | 0.0° |
| H3 | C10 | C11 | H4 | 0.1° | 0.0° |
| H4 | C11 | C12 | H5 | 0.5° | 0.2° |
| H6 | C16 | C17 | H7 | 0.1° | 0.0° |
| H11 | C24 | C25 | H12 | 0.0° | 0.0° |
| H12 | C25 | C26 | H13 | 0.4° | 0.0° |
