O2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F17 | C13 | sing | 1.35Å | 1.37Å | |
| C13 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| O18 | C15 | sing | 1.36Å | 1.40Å | |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.46Å | 1.54Å | |
| C10 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C03 | doub | 1.38Å | 1.33Å | |
| C14 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | F16 | sing | 1.35Å | 1.37Å | |
| O08 | C04 | doub | 1.22Å | 1.19Å | |
| C03 | C04 | sing | 1.47Å | 1.38Å | |
| C03 | N05 | sing | 1.36Å | 1.32Å | |
| C04 | N06 | sing | 1.35Å | 1.32Å | |
| N05 | C02 | doub | 1.31Å | 1.33Å | |
| N06 | C07 | sing | 1.46Å | 1.45Å | |
| N06 | C02 | sing | 1.38Å | 1.33Å | |
| C02 | C01 | sing | 1.46Å | 1.53Å | |
| C27 | C01 | doub | 1.35Å | 1.32Å | |
| C27 | C21 | sing | 1.47Å | 1.53Å | |
| C21 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.37Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.37Å | 1.39Å | Aromatic |
| C24 | C22 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C25 | sing | 1.43Å | 1.53Å | |
| C25 | N26 | trip | 1.14Å | 1.13Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| O18 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F17 | C13 | C11 | 119.2° | 119.9° |
| F17 | C13 | C15 | 121.1° | 119.9° |
| C11 | C13 | C15 | 119.7° | 120.1° |
| C13 | C11 | C10 | 121.1° | 119.9° |
| C13 | C11 | H10 | 119.5° | 120.1° |
| C13 | C15 | O18 | 121.8° | 119.9° |
| C13 | C15 | C14 | 119.6° | 120.3° |
| C11 | C10 | C09 | 117.4° | 120.1° |
| C11 | C10 | C12 | 118.7° | 119.7° |
| C10 | C11 | H10 | 119.4° | 120.0° |
| O18 | C15 | C14 | 118.7° | 119.9° |
| C15 | O18 | H15 | 109.5° | 114.0° |
| C15 | C14 | C12 | 120.5° | 120.1° |
| C15 | C14 | F16 | 118.0° | 120.0° |
| C09 | C10 | C12 | 123.9° | 120.2° |
| C10 | C09 | C03 | 127.0° | 120.0° |
| C10 | C09 | H8 | 116.5° | 120.0° |
| C10 | C12 | C14 | 120.4° | 119.9° |
| C10 | C12 | H11 | 119.8° | 120.0° |
| C09 | C03 | C04 | 125.2° | 126.9° |
| C09 | C03 | N05 | 127.8° | 127.0° |
| C03 | C09 | H8 | 116.5° | 120.0° |
| C12 | C14 | F16 | 121.5° | 119.9° |
| C14 | C12 | H11 | 119.8° | 120.1° |
| O08 | C04 | C03 | 127.2° | 127.2° |
| O08 | C04 | N06 | 125.4° | 127.2° |
| C04 | C03 | N05 | 107.0° | 106.1° |
| C03 | C04 | N06 | 107.4° | 105.6° |
| C03 | N05 | C02 | 108.6° | 109.4° |
| C04 | N06 | C07 | 125.0° | 125.9° |
| C04 | N06 | C02 | 108.4° | 108.1° |
| N05 | C02 | N06 | 108.6° | 110.8° |
| N05 | C02 | C01 | 123.8° | 124.6° |
| C07 | N06 | C02 | 126.6° | 125.9° |
| N06 | C07 | H5 | 109.5° | 109.5° |
| N06 | C07 | H6 | 109.4° | 109.5° |
| N06 | C07 | H7 | 109.5° | 109.5° |
| N06 | C02 | C01 | 127.6° | 124.6° |
| C02 | C01 | C27 | 120.1° | 120.0° |
| C02 | C01 | H3 | 119.9° | 120.0° |
| C01 | C27 | C21 | 120.2° | 120.0° |
| C27 | C01 | H3 | 120.0° | 120.1° |
| C01 | C27 | H14 | 119.9° | 120.0° |
| C27 | C21 | C23 | 118.9° | 120.0° |
| C27 | C21 | C19 | 120.8° | 120.0° |
| C21 | C27 | H14 | 119.9° | 120.0° |
| C23 | C21 | C19 | 120.2° | 120.0° |
| C21 | C23 | C24 | 120.7° | 120.0° |
| C21 | C23 | H13 | 119.7° | 120.0° |
| C21 | C19 | C20 | 119.4° | 120.0° |
| C21 | C19 | H12 | 120.3° | 120.0° |
| C23 | C24 | C22 | 119.2° | 120.0° |
| C23 | C24 | H2 | 120.4° | 120.0° |
| C24 | C23 | H13 | 119.6° | 120.0° |
| C19 | C20 | C22 | 120.2° | 120.0° |
| C19 | C20 | H1 | 119.9° | 120.0° |
| C20 | C19 | H12 | 120.3° | 120.0° |
| C24 | C22 | C20 | 120.2° | 120.1° |
| C24 | C22 | C25 | 120.0° | 120.0° |
| C22 | C24 | H2 | 120.4° | 120.0° |
| C20 | C22 | C25 | 119.8° | 120.0° |
| C22 | C20 | H1 | 119.9° | 120.0° |
| C22 | C25 | N26 | 179.3° | 180.0° |
| H5 | C07 | H6 | 109.5° | 109.4° |
| H5 | C07 | H7 | 109.5° | 109.4° |
| H6 | C07 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F17 | C13 | C11 | C15 | 179.8° | 179.9° |
| F17 | C13 | C11 | C10 | 179.8° | 180.0° |
| F17 | C13 | C15 | O18 | 0.1° | 0.0° |
| F17 | C13 | C15 | C14 | 179.8° | 179.7° |
| F17 | C13 | C11 | H10 | 0.2° | 0.0° |
| C13 | C11 | C10 | H10 | 180.0° | 179.9° |
| C11 | C13 | C15 | O18 | 179.9° | 180.0° |
| C11 | C13 | C15 | C14 | 0.0° | 0.4° |
| C13 | C11 | C10 | C09 | 179.7° | 179.9° |
| C13 | C11 | C10 | C12 | 0.1° | 0.2° |
| C15 | C13 | C11 | C10 | 0.0° | 0.1° |
| C13 | C15 | O18 | C14 | 179.9° | 179.7° |
| C13 | C15 | C14 | C12 | 0.1° | 0.3° |
| C13 | C15 | C14 | F16 | 179.9° | 180.0° |
| C15 | C13 | C11 | H10 | 180.0° | 180.0° |
| C13 | C15 | O18 | H15 | 180.0° | 90.0° |
| C11 | C10 | C09 | C12 | 179.6° | 179.7° |
| C11 | C10 | C09 | C03 | 174.8° | 174.3° |
| C11 | C10 | C12 | C14 | 0.2° | 0.2° |
| C11 | C10 | C09 | H8 | 5.2° | 5.7° |
| C11 | C10 | C12 | H11 | 179.8° | 179.8° |
| O18 | C15 | C14 | C12 | 179.8° | 180.0° |
| O18 | C15 | C14 | F16 | 0.0° | 0.3° |
| C15 | C14 | C12 | C10 | 0.2° | 0.0° |
| C15 | C14 | C12 | F16 | 179.8° | 179.7° |
| C15 | C14 | C12 | H11 | 179.8° | 180.0° |
| C14 | C15 | O18 | H15 | 0.2° | 89.7° |
| C10 | C09 | C03 | H8 | 180.0° | 180.0° |
| C09 | C10 | C12 | C14 | 179.8° | 180.0° |
| C10 | C09 | C03 | C04 | 177.0° | 174.8° |
| C10 | C09 | C03 | N05 | 2.9° | 5.3° |
| C09 | C10 | C11 | H10 | 0.3° | 0.0° |
| C09 | C10 | C12 | H11 | 0.2° | 0.0° |
| C12 | C10 | C09 | C03 | 5.6° | 6.0° |
| C10 | C12 | C14 | H11 | 180.0° | 180.0° |
| C10 | C12 | C14 | F16 | 180.0° | 179.7° |
| C12 | C10 | C09 | H8 | 174.4° | 174.0° |
| C12 | C10 | C11 | H10 | 179.9° | 179.7° |
| C09 | C03 | C04 | O08 | 0.2° | 0.1° |
| C09 | C03 | C04 | N05 | 179.9° | 180.0° |
| C09 | C03 | C04 | N06 | 179.9° | 180.0° |
| C09 | C03 | N05 | C02 | 179.4° | 179.8° |
| F16 | C14 | C12 | H11 | 0.0° | 0.3° |
| O08 | C04 | C03 | N06 | 179.7° | 179.9° |
| O08 | C04 | C03 | N05 | 179.6° | 179.9° |
| O08 | C04 | N06 | C07 | 0.7° | 0.0° |
| O08 | C04 | N06 | C02 | 179.2° | 179.7° |
| C04 | C03 | N05 | C02 | 0.4° | 0.2° |
| C03 | C04 | N06 | C07 | 179.5° | 180.0° |
| C03 | C04 | N06 | C02 | 0.5° | 0.2° |
| C04 | C03 | C09 | H8 | 3.0° | 5.2° |
| N05 | C03 | C04 | N06 | 0.1° | 0.0° |
| C03 | N05 | C02 | N06 | 0.8° | 0.3° |
| C03 | N05 | C02 | C01 | 178.3° | 180.0° |
| N05 | C03 | C09 | H8 | 177.1° | 174.8° |
| C04 | N06 | C02 | N05 | 0.8° | 0.3° |
| C04 | N06 | C07 | C02 | 179.9° | 179.8° |
| C04 | N06 | C02 | C01 | 178.2° | 180.0° |
| C04 | N06 | C07 | H5 | 180.0° | 0.0° |
| C04 | N06 | C07 | H6 | 60.0° | 120.0° |
| C04 | N06 | C07 | H7 | 60.0° | 120.0° |
| N05 | C02 | N06 | C07 | 179.3° | 179.9° |
| N05 | C02 | N06 | C01 | 177.4° | 179.7° |
| N05 | C02 | C01 | C27 | 30.9° | 0.1° |
| N05 | C02 | C01 | H3 | 149.2° | 180.0° |
| C07 | N06 | C02 | C01 | 1.9° | 0.2° |
| N06 | C07 | H5 | H6 | 120.0° | 120.0° |
| N06 | C07 | H5 | H7 | 120.0° | 120.1° |
| N06 | C07 | H6 | H7 | 120.0° | 120.1° |
| N06 | C02 | C01 | C27 | 152.1° | 179.7° |
| N06 | C02 | C01 | H3 | 27.8° | 0.4° |
| C02 | N06 | C07 | H5 | 0.1° | 179.8° |
| C02 | N06 | C07 | H6 | 119.9° | 60.3° |
| C02 | N06 | C07 | H7 | 120.1° | 59.8° |
| C02 | C01 | C27 | H3 | 180.0° | 179.9° |
| C02 | C01 | C27 | C21 | 177.5° | 180.0° |
| C02 | C01 | C27 | H14 | 2.5° | 0.1° |
| C01 | C27 | C21 | H14 | 180.0° | 180.0° |
| C01 | C27 | C21 | C23 | 156.6° | 180.0° |
| C01 | C27 | C21 | C19 | 21.5° | 0.7° |
| C27 | C21 | C23 | C19 | 178.1° | 179.3° |
| C27 | C21 | C23 | C24 | 179.3° | 179.9° |
| C27 | C21 | C19 | C20 | 178.9° | 179.8° |
| C21 | C27 | C01 | H3 | 2.5° | 0.0° |
| C27 | C21 | C19 | H12 | 1.1° | 0.7° |
| C27 | C21 | C23 | H13 | 0.7° | 0.8° |
| C21 | C23 | C24 | H13 | 180.0° | 179.2° |
| C23 | C21 | C19 | C20 | 0.8° | 0.5° |
| C21 | C23 | C24 | C22 | 0.8° | 0.6° |
| C21 | C23 | C24 | H2 | 179.2° | 179.5° |
| C23 | C21 | C19 | H12 | 179.2° | 180.0° |
| C23 | C21 | C27 | H14 | 23.4° | 0.0° |
| C19 | C21 | C23 | C24 | 1.1° | 0.8° |
| C21 | C19 | C20 | H12 | 180.0° | 179.5° |
| C21 | C19 | C20 | C22 | 0.1° | 0.0° |
| C21 | C19 | C20 | H1 | 179.9° | 179.8° |
| C19 | C21 | C23 | H13 | 178.8° | 179.9° |
| C19 | C21 | C27 | H14 | 158.5° | 179.3° |
| C23 | C24 | C22 | H2 | 180.0° | 179.9° |
| C23 | C24 | C22 | C20 | 0.1° | 0.1° |
| C23 | C24 | C22 | C25 | 179.4° | 180.0° |
| C19 | C20 | C22 | C24 | 0.2° | 0.2° |
| C19 | C20 | C22 | H1 | 180.0° | 179.8° |
| C19 | C20 | C22 | C25 | 179.7° | 179.8° |
| C24 | C22 | C20 | C25 | 179.5° | 179.9° |
| C24 | C22 | C25 | N26 | 164.6° | 55.4° |
| C24 | C22 | C20 | H1 | 179.8° | 180.0° |
| C22 | C24 | C23 | H13 | 179.2° | 179.7° |
| C20 | C22 | C25 | N26 | 14.9° | 124.7° |
| C20 | C22 | C24 | H2 | 179.9° | 180.0° |
| C22 | C20 | C19 | H12 | 179.9° | 179.5° |
| C25 | C22 | C20 | H1 | 0.3° | 0.0° |
| C25 | C22 | C24 | H2 | 0.6° | 0.1° |
| H1 | C20 | C19 | H12 | 0.1° | 0.3° |
| H2 | C24 | C23 | H13 | 0.8° | 0.4° |
| H3 | C01 | C27 | H14 | 177.5° | 180.0° |
| H5 | C07 | H6 | H7 | 120.0° | 119.9° |
