A1I6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.25Å | |
| C1 | O2 | sing | 1.35Å | 1.26Å | |
| C1 | C2 | sing | 1.48Å | 1.52Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | 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 | 1.39Å | |
| C7 | O3 | doub | 1.21Å | 1.21Å | |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.74Å | |
| 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 | 1.50Å | |
| C14 | F1 | sing | 1.40Å | 1.33Å | |
| C14 | F2 | sing | 1.40Å | 1.33Å | |
| C14 | F3 | sing | 1.40Å | 1.34Å | |
| 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 | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C21 | O4 | sing | 1.36Å | 1.34Å | |
| O4 | C22 | sing | 1.43Å | 1.45Å | |
| 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 | N3 | doub | 1.32Å | 1.30Å | Aromatic |
| C2 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C20 | sing | 1.47Å | 1.43Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| O2 | H16 | 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 | |
| C3 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 126.4° | 120.0° |
| O1 | C1 | C2 | 116.4° | 120.0° |
| O2 | C1 | C2 | 117.0° | 120.0° |
| C1 | O2 | H16 | 109.5° | 117.0° |
| C1 | C2 | C3 | 120.6° | 119.5° |
| C1 | C2 | N3 | 117.4° | 119.5° |
| C2 | C3 | C4 | 118.2° | 119.3° |
| C3 | C2 | N3 | 122.0° | 120.9° |
| C2 | C3 | H1 | 120.9° | 120.3° |
| C3 | C4 | C5 | 119.7° | 118.5° |
| C3 | C4 | H2 | 120.1° | 120.8° |
| C4 | C3 | H1 | 120.9° | 120.3° |
| C4 | C5 | C6 | 118.1° | 120.5° |
| C4 | C5 | C21 | 117.9° | 119.1° |
| C5 | C4 | H2 | 120.2° | 120.8° |
| C5 | C6 | N1 | 119.8° | 126.2° |
| C6 | C5 | C21 | 123.6° | 120.4° |
| C5 | C6 | C20 | 129.8° | 126.2° |
| C6 | N1 | N2 | 107.4° | 110.0° |
| N1 | C6 | C20 | 109.7° | 107.6° |
| N1 | N2 | C7 | 119.5° | 125.4° |
| N1 | N2 | C15 | 110.8° | 109.2° |
| N2 | C7 | O3 | 118.8° | 120.0° |
| N2 | C7 | C8 | 117.0° | 120.0° |
| C7 | N2 | C15 | 129.4° | 125.4° |
| O3 | C7 | C8 | 124.2° | 120.0° |
| C7 | C8 | C9 | 119.3° | 120.1° |
| C7 | C8 | C13 | 121.9° | 120.1° |
| C8 | C9 | CL1 | 121.2° | 120.1° |
| C8 | C9 | C10 | 121.2° | 119.8° |
| C9 | C8 | C13 | 118.8° | 119.7° |
| CL1 | C9 | C10 | 117.6° | 120.1° |
| C9 | C10 | C11 | 119.5° | 120.2° |
| C9 | C10 | H3 | 120.2° | 119.9° |
| C10 | C11 | C12 | 120.4° | 120.3° |
| C11 | C10 | H3 | 120.2° | 119.9° |
| C10 | C11 | H4 | 119.8° | 119.8° |
| C11 | C12 | C13 | 120.5° | 120.2° |
| C12 | C11 | H4 | 119.8° | 119.9° |
| C11 | C12 | H5 | 119.7° | 119.9° |
| C12 | C13 | C14 | 118.8° | 120.1° |
| C12 | C13 | C8 | 119.5° | 119.8° |
| C13 | C12 | H5 | 119.8° | 119.9° |
| C13 | C14 | F1 | 112.6° | 109.4° |
| C13 | C14 | F2 | 112.0° | 109.5° |
| C13 | C14 | F3 | 112.5° | 109.5° |
| C14 | C13 | C8 | 121.6° | 120.1° |
| F1 | C14 | F2 | 105.5° | 109.5° |
| F1 | C14 | F3 | 107.1° | 109.5° |
| F2 | C14 | F3 | 106.7° | 109.5° |
| N2 | C15 | C16 | 132.8° | 133.6° |
| N2 | C15 | C20 | 105.1° | 106.9° |
| C15 | C16 | C17 | 117.5° | 119.9° |
| C16 | C15 | C20 | 122.1° | 119.5° |
| C15 | C16 | H6 | 121.3° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.6° |
| C17 | C16 | H6 | 121.3° | 120.1° |
| C16 | C17 | H7 | 119.8° | 119.7° |
| C17 | C18 | CL2 | 118.8° | 119.8° |
| C17 | C18 | C19 | 122.9° | 120.4° |
| C18 | C17 | H7 | 119.8° | 119.7° |
| CL2 | C18 | C19 | 118.2° | 119.8° |
| C18 | C19 | C20 | 117.3° | 119.7° |
| C18 | C19 | H8 | 121.4° | 120.2° |
| C19 | C20 | C6 | 133.4° | 133.8° |
| C19 | C20 | C15 | 119.8° | 119.9° |
| C20 | C19 | H8 | 121.4° | 120.1° |
| C5 | C21 | O4 | 118.2° | 119.7° |
| C5 | C21 | N3 | 121.8° | 120.6° |
| C21 | O4 | C22 | 117.3° | 117.0° |
| O4 | C21 | N3 | 119.9° | 119.7° |
| O4 | C22 | C23 | 108.4° | 109.5° |
| O4 | C22 | H10 | 109.7° | 109.4° |
| O4 | C22 | H9 | 109.7° | 109.5° |
| C22 | C23 | C24 | 120.6° | 120.0° |
| C22 | C23 | C28 | 120.5° | 120.0° |
| C23 | C22 | H10 | 109.7° | 109.5° |
| C23 | C22 | H9 | 109.7° | 109.5° |
| C23 | C24 | C25 | 120.2° | 120.0° |
| C24 | C23 | C28 | 119.0° | 120.0° |
| C23 | C24 | H11 | 119.9° | 120.0° |
| C24 | C25 | C26 | 120.3° | 120.0° |
| C25 | C24 | H11 | 119.9° | 120.0° |
| C24 | C25 | H12 | 119.8° | 120.0° |
| C25 | C26 | C27 | 119.9° | 120.0° |
| C26 | C25 | H12 | 119.8° | 120.0° |
| C25 | C26 | H13 | 120.0° | 120.0° |
| C26 | C27 | C28 | 119.9° | 120.0° |
| C27 | C26 | H13 | 120.0° | 120.0° |
| C26 | C27 | H14 | 120.1° | 120.0° |
| C27 | C28 | C23 | 120.7° | 120.0° |
| C28 | C27 | H14 | 120.1° | 120.0° |
| C27 | C28 | H15 | 119.7° | 120.0° |
| C21 | N3 | C2 | 120.3° | 121.6° |
| C6 | C20 | C15 | 106.7° | 106.3° |
| C23 | C28 | H15 | 119.6° | 120.0° |
| H10 | C22 | H9 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 176.3° | 180.0° |
| O1 | C1 | C2 | C3 | 170.1° | 0.1° |
| O1 | C1 | C2 | N3 | 11.2° | 179.8° |
| O1 | C1 | O2 | H16 | 0.0° | 0.0° |
| O2 | C1 | C2 | C3 | 13.2° | 180.0° |
| O2 | C1 | C2 | N3 | 165.5° | 0.2° |
| C1 | C2 | C3 | N3 | 178.6° | 179.8° |
| C1 | C2 | C3 | C4 | 178.6° | 180.0° |
| C1 | C2 | N3 | C21 | 178.2° | 179.9° |
| C2 | C1 | O2 | H16 | 176.3° | 180.0° |
| C1 | C2 | C3 | H1 | 1.4° | 0.2° |
| C2 | C3 | C4 | H1 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 1.9° | 0.1° |
| C3 | C2 | N3 | C21 | 0.4° | 0.3° |
| C2 | C3 | C4 | H2 | 178.1° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 176.2° | 180.0° |
| C3 | C4 | C5 | C21 | 4.0° | 0.3° |
| C4 | C3 | C2 | N3 | 0.0° | 0.2° |
| C4 | C5 | C6 | C21 | 171.7° | 179.6° |
| C4 | C5 | C6 | N1 | 39.4° | 138.4° |
| C4 | C5 | C21 | O4 | 179.1° | 179.7° |
| C4 | C5 | C21 | N3 | 4.5° | 0.3° |
| C4 | C5 | C6 | C20 | 130.3° | 41.9° |
| C5 | C4 | C3 | H1 | 178.1° | 179.7° |
| C5 | C6 | N1 | C20 | 171.6° | 179.8° |
| C5 | C6 | N1 | N2 | 175.6° | 180.0° |
| C5 | C6 | C20 | C19 | 7.3° | 0.7° |
| C6 | C5 | C21 | O4 | 7.4° | 0.0° |
| C6 | C5 | C21 | N3 | 176.3° | 179.9° |
| C5 | C6 | C20 | C15 | 173.7° | 179.8° |
| C6 | C5 | C4 | H2 | 3.8° | 0.1° |
| C6 | N1 | N2 | C7 | 178.7° | 180.0° |
| C6 | N1 | N2 | C15 | 3.5° | 0.0° |
| N1 | C6 | C20 | C19 | 177.8° | 179.5° |
| N1 | C6 | C5 | C21 | 148.9° | 42.0° |
| N1 | C6 | C20 | C15 | 3.2° | 0.4° |
| N1 | N2 | C7 | C15 | 174.2° | 180.0° |
| N1 | N2 | C7 | O3 | 168.0° | 96.1° |
| N1 | N2 | C7 | C8 | 15.0° | 84.0° |
| N1 | N2 | C15 | C16 | 178.4° | 180.0° |
| N2 | N1 | C6 | C20 | 4.0° | 0.2° |
| N1 | N2 | C15 | C20 | 1.5° | 0.3° |
| N2 | C7 | O3 | C8 | 176.8° | 180.0° |
| N2 | C7 | C8 | C9 | 62.1° | 4.7° |
| C7 | N2 | C15 | C16 | 3.8° | 0.0° |
| N2 | C7 | C8 | C13 | 117.7° | 175.6° |
| C7 | N2 | C15 | C20 | 176.1° | 179.7° |
| O3 | C7 | C8 | C9 | 114.8° | 175.3° |
| O3 | C7 | N2 | C15 | 17.8° | 83.9° |
| O3 | C7 | C8 | C13 | 65.4° | 4.4° |
| C7 | C8 | C9 | C13 | 179.8° | 179.7° |
| C7 | C8 | C9 | CL1 | 0.4° | 0.3° |
| C7 | C8 | C9 | C10 | 179.8° | 179.7° |
| C7 | C8 | C13 | C12 | 179.0° | 179.7° |
| C7 | C8 | C13 | C14 | 1.7° | 0.3° |
| C8 | C7 | N2 | C15 | 159.2° | 96.0° |
| C8 | C9 | CL1 | C10 | 179.4° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.1° |
| C9 | C8 | C13 | C12 | 1.2° | 0.0° |
| C9 | C8 | C13 | C14 | 178.5° | 180.0° |
| C8 | C9 | C10 | H3 | 179.7° | 179.9° |
| CL1 | C9 | C10 | C11 | 179.7° | 179.9° |
| CL1 | C9 | C8 | C13 | 179.4° | 180.0° |
| CL1 | C9 | C10 | H3 | 0.3° | 0.1° |
| C9 | C10 | C11 | H3 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.7° | 0.1° |
| C10 | C9 | C8 | C13 | 0.0° | 0.0° |
| C9 | C10 | C11 | H4 | 179.3° | 179.9° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.9° | 0.1° |
| C10 | C11 | C12 | H5 | 178.1° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 179.5° | 180.0° |
| C11 | C12 | C13 | C8 | 2.2° | 0.1° |
| C12 | C11 | C10 | H3 | 179.4° | 180.0° |
| C12 | C13 | C14 | C8 | 177.2° | 179.9° |
| C12 | C13 | C14 | F1 | 17.9° | 0.0° |
| C12 | C13 | C14 | F2 | 100.8° | 119.9° |
| C12 | C13 | C14 | F3 | 139.0° | 120.0° |
| C13 | C12 | C11 | H4 | 178.1° | 179.9° |
| C13 | C14 | F1 | F2 | 122.5° | 120.0° |
| C13 | C14 | F1 | F3 | 124.1° | 120.0° |
| C13 | C14 | F2 | F3 | 123.5° | 120.0° |
| C14 | C13 | C12 | H5 | 0.5° | 0.1° |
| F1 | C14 | F2 | F3 | 113.7° | 120.0° |
| F1 | C14 | C13 | C8 | 164.9° | 180.0° |
| F2 | C14 | C13 | C8 | 76.4° | 60.0° |
| F3 | C14 | C13 | C8 | 43.8° | 60.0° |
| N2 | C15 | C16 | C20 | 179.8° | 179.6° |
| N2 | C15 | C16 | C17 | 178.1° | 180.0° |
| N2 | C15 | C20 | C19 | 179.9° | 179.7° |
| N2 | C15 | C20 | C6 | 1.0° | 0.4° |
| N2 | C15 | C16 | H6 | 1.9° | 0.1° |
| C15 | C16 | C17 | H6 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.7° | 0.0° |
| C16 | C15 | C20 | C19 | 0.0° | 0.6° |
| C16 | C15 | C20 | C6 | 179.2° | 179.9° |
| C15 | C16 | C17 | H7 | 178.3° | 180.0° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C16 | C17 | C18 | CL2 | 179.4° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C16 | C15 | C20 | 1.7° | 0.3° |
| C17 | C18 | CL2 | C19 | 179.4° | 179.9° |
| C17 | C18 | C19 | C20 | 1.7° | 0.2° |
| C18 | C17 | C16 | H6 | 178.3° | 179.9° |
| C17 | C18 | C19 | H8 | 178.3° | 180.0° |
| CL2 | C18 | C19 | C20 | 178.9° | 179.7° |
| CL2 | C18 | C17 | H7 | 0.6° | 0.0° |
| CL2 | C18 | C19 | H8 | 1.1° | 0.1° |
| C18 | C19 | C20 | H8 | 180.0° | 179.8° |
| C18 | C19 | C20 | C6 | 179.4° | 179.6° |
| C18 | C19 | C20 | C15 | 1.7° | 0.6° |
| C19 | C18 | C17 | H7 | 180.0° | 180.0° |
| C19 | C20 | C6 | C15 | 179.0° | 179.1° |
| C5 | C21 | O4 | N3 | 176.4° | 180.0° |
| C5 | C21 | O4 | C22 | 175.8° | 174.9° |
| C5 | C21 | N3 | C2 | 2.8° | 0.0° |
| C21 | C5 | C6 | C20 | 41.4° | 137.8° |
| C21 | C5 | C4 | H2 | 176.0° | 179.8° |
| C21 | O4 | C22 | C23 | 168.5° | 175.0° |
| O4 | C21 | N3 | C2 | 179.1° | 180.0° |
| C21 | O4 | C22 | H10 | 71.6° | 64.9° |
| C21 | O4 | C22 | H9 | 48.7° | 55.0° |
| O4 | C22 | C23 | H10 | 119.9° | 120.0° |
| O4 | C22 | C23 | H9 | 119.9° | 120.0° |
| O4 | C22 | C23 | C24 | 103.1° | 94.9° |
| C22 | O4 | C21 | N3 | 0.6° | 5.0° |
| O4 | C22 | C23 | C28 | 76.6° | 85.3° |
| O4 | C22 | H10 | H9 | 120.5° | 119.9° |
| C22 | C23 | C24 | C28 | 179.7° | 179.8° |
| C22 | C23 | C24 | C25 | 179.8° | 180.0° |
| C22 | C23 | C28 | C27 | 179.6° | 179.8° |
| C23 | C22 | H10 | H9 | 120.5° | 120.0° |
| C22 | C23 | C24 | H11 | 0.2° | 0.0° |
| C22 | C23 | C28 | H15 | 0.4° | 0.0° |
| C23 | C24 | C25 | H11 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.2° | 0.0° |
| C24 | C23 | C28 | C27 | 0.7° | 0.4° |
| C24 | C23 | C22 | H10 | 137.0° | 25.0° |
| C24 | C23 | C22 | H9 | 16.7° | 145.0° |
| C23 | C24 | C25 | H12 | 179.8° | 179.9° |
| C24 | C23 | C28 | H15 | 179.3° | 179.8° |
| C24 | C25 | C26 | H12 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.0° | 0.0° |
| C25 | C24 | C23 | C28 | 0.1° | 0.2° |
| C24 | C25 | C26 | H13 | 180.0° | 179.9° |
| C25 | C26 | C27 | H13 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.6° | 0.2° |
| C26 | C25 | C24 | H11 | 179.8° | 180.0° |
| C25 | C26 | C27 | H14 | 179.4° | 180.0° |
| C26 | C27 | C28 | H14 | 180.0° | 179.8° |
| C26 | C27 | C28 | C23 | 0.9° | 0.4° |
| C27 | C26 | C25 | H12 | 180.0° | 179.9° |
| C26 | C27 | C28 | H15 | 179.1° | 179.8° |
| C27 | C28 | C23 | H15 | 180.0° | 179.8° |
| C28 | C27 | C26 | H13 | 179.4° | 179.8° |
| N3 | C2 | C3 | H1 | 180.0° | 180.0° |
| C6 | C20 | C19 | H8 | 0.6° | 0.6° |
| C28 | C23 | C22 | H10 | 43.3° | 154.7° |
| C28 | C23 | C22 | H9 | 163.5° | 34.7° |
| C28 | C23 | C24 | H11 | 179.9° | 179.7° |
| C23 | C28 | C27 | H14 | 179.1° | 179.7° |
| C8 | C13 | C12 | H5 | 177.8° | 179.9° |
| C20 | C15 | C16 | H6 | 178.3° | 179.7° |
| C15 | C20 | C19 | H8 | 178.3° | 179.6° |
| H2 | C4 | C3 | H1 | 1.9° | 0.2° |
| H3 | C10 | C11 | H4 | 0.6° | 0.0° |
| H4 | C11 | C12 | H5 | 1.9° | 0.0° |
| H6 | C16 | C17 | H7 | 1.7° | 0.0° |
| H11 | C24 | C25 | H12 | 0.2° | 0.1° |
| H12 | C25 | C26 | H13 | 0.0° | 0.0° |
| H13 | C26 | C27 | H14 | 0.6° | 0.0° |
| H14 | C27 | C28 | H15 | 0.9° | 0.1° |
