O00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F24 | C02 | sing | 1.35Å | 1.37Å | |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C01 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| O13 | C09 | doub | 1.22Å | 1.18Å | |
| O25 | C03 | sing | 1.36Å | 1.40Å | |
| C03 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.46Å | 1.54Å | |
| C07 | C08 | doub | 1.38Å | 1.33Å | |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | F23 | sing | 1.35Å | 1.37Å | |
| C09 | C08 | sing | 1.47Å | 1.38Å | |
| C09 | N12 | sing | 1.35Å | 1.32Å | |
| C08 | N11 | sing | 1.36Å | 1.33Å | |
| N12 | C14 | sing | 1.46Å | 1.45Å | |
| N12 | C10 | sing | 1.38Å | 1.33Å | |
| N11 | C10 | doub | 1.31Å | 1.34Å | |
| C10 | C15 | sing | 1.46Å | 1.53Å | |
| C15 | C16 | doub | 1.35Å | 1.33Å | |
| C16 | C17 | sing | 1.47Å | 1.54Å | |
| C17 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| O25 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F24 | C02 | C01 | 120.7° | 119.9° |
| F24 | C02 | C03 | 119.2° | 119.9° |
| C01 | C02 | C03 | 120.2° | 120.2° |
| C02 | C01 | C06 | 120.8° | 119.8° |
| C02 | C01 | H6 | 119.6° | 120.1° |
| C02 | C03 | O25 | 120.7° | 119.9° |
| C02 | C03 | C04 | 119.7° | 120.2° |
| C01 | C06 | C07 | 118.2° | 120.1° |
| C01 | C06 | C05 | 118.7° | 119.8° |
| C06 | C01 | H6 | 119.6° | 120.1° |
| O13 | C09 | C08 | 126.5° | 127.2° |
| O13 | C09 | N12 | 125.5° | 127.3° |
| O25 | C03 | C04 | 119.6° | 119.9° |
| C03 | O25 | H16 | 109.5° | 114.0° |
| C03 | C04 | C05 | 120.2° | 120.1° |
| C03 | C04 | F23 | 118.0° | 119.9° |
| C06 | C07 | C08 | 125.8° | 120.0° |
| C07 | C06 | C05 | 123.1° | 120.1° |
| C06 | C07 | H8 | 117.1° | 120.0° |
| C07 | C08 | C09 | 125.2° | 126.9° |
| C07 | C08 | N11 | 128.2° | 126.9° |
| C08 | C07 | H8 | 117.1° | 120.0° |
| C06 | C05 | C04 | 120.4° | 119.9° |
| C06 | C05 | H7 | 119.8° | 120.0° |
| C05 | C04 | F23 | 121.7° | 119.9° |
| C04 | C05 | H7 | 119.8° | 120.1° |
| C08 | C09 | N12 | 108.0° | 105.5° |
| C09 | C08 | N11 | 106.6° | 106.1° |
| C09 | N12 | C14 | 126.2° | 125.9° |
| C09 | N12 | C10 | 108.3° | 108.2° |
| C08 | N11 | C10 | 108.6° | 109.3° |
| C14 | N12 | C10 | 125.5° | 125.9° |
| N12 | C14 | H10 | 109.5° | 109.5° |
| N12 | C14 | H11 | 109.5° | 109.5° |
| N12 | C14 | H12 | 109.5° | 109.5° |
| N12 | C10 | N11 | 108.5° | 110.8° |
| N12 | C10 | C15 | 125.0° | 124.6° |
| N11 | C10 | C15 | 126.6° | 124.6° |
| C10 | C15 | C16 | 121.7° | 120.0° |
| C10 | C15 | H2 | 119.2° | 120.0° |
| C15 | C16 | C17 | 121.2° | 120.0° |
| C16 | C15 | H2 | 119.1° | 120.0° |
| C15 | C16 | H13 | 119.4° | 120.1° |
| C16 | C17 | C22 | 120.3° | 120.2° |
| C16 | C17 | C18 | 120.8° | 120.2° |
| C17 | C16 | H13 | 119.4° | 120.0° |
| C22 | C17 | C18 | 118.9° | 119.6° |
| C17 | C22 | C21 | 120.9° | 119.8° |
| C17 | C22 | H5 | 119.5° | 120.0° |
| C17 | C18 | C19 | 119.9° | 119.8° |
| C17 | C18 | H14 | 120.0° | 120.1° |
| C22 | C21 | C20 | 120.3° | 120.2° |
| C22 | C21 | H4 | 119.9° | 119.9° |
| C21 | C22 | H5 | 119.6° | 120.1° |
| C18 | C19 | C20 | 121.2° | 120.2° |
| C19 | C18 | H14 | 120.1° | 120.1° |
| C18 | C19 | H15 | 119.4° | 119.9° |
| C21 | C20 | C19 | 118.8° | 120.4° |
| C21 | C20 | H3 | 120.6° | 119.8° |
| C20 | C21 | H4 | 119.9° | 119.9° |
| C19 | C20 | H3 | 120.6° | 119.8° |
| C20 | C19 | H15 | 119.4° | 119.9° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F24 | C02 | C01 | C03 | 180.0° | 179.9° |
| F24 | C02 | C01 | C06 | 179.6° | 180.0° |
| F24 | C02 | C03 | O25 | 0.1° | 0.1° |
| F24 | C02 | C03 | C04 | 179.9° | 180.0° |
| F24 | C02 | C01 | H6 | 0.4° | 0.3° |
| C02 | C01 | C06 | H6 | 180.0° | 179.7° |
| C01 | C02 | C03 | O25 | 179.9° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C02 | C01 | C06 | C07 | 179.9° | 179.7° |
| C02 | C01 | C06 | C05 | 0.7° | 0.0° |
| C03 | C02 | C01 | C06 | 0.4° | 0.1° |
| C02 | C03 | O25 | C04 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C02 | C03 | C04 | F23 | 180.0° | 180.0° |
| C03 | C02 | C01 | H6 | 179.6° | 179.8° |
| C02 | C03 | O25 | H16 | 180.0° | 89.9° |
| C01 | C06 | C07 | C05 | 179.4° | 179.7° |
| C01 | C06 | C07 | C08 | 169.4° | 6.0° |
| C01 | C06 | C05 | C04 | 0.5° | 0.1° |
| C01 | C06 | C05 | H7 | 179.4° | 180.0° |
| C01 | C06 | C07 | H8 | 10.5° | 174.0° |
| O13 | C09 | C08 | C07 | 0.2° | 0.4° |
| O13 | C09 | C08 | N12 | 179.9° | 179.8° |
| O13 | C09 | C08 | N11 | 179.7° | 180.0° |
| O13 | C09 | N12 | C14 | 0.2° | 0.2° |
| O13 | C09 | N12 | C10 | 179.3° | 179.8° |
| O25 | C03 | C04 | C05 | 179.8° | 179.9° |
| O25 | C03 | C04 | F23 | 0.0° | 0.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.1° |
| C03 | C04 | C05 | F23 | 179.8° | 180.0° |
| C03 | C04 | C05 | H7 | 179.9° | 180.0° |
| C04 | C03 | O25 | H16 | 0.0° | 90.1° |
| C06 | C07 | C08 | H8 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 179.9° | 179.8° |
| C06 | C07 | C08 | C09 | 177.9° | 174.4° |
| C06 | C07 | C08 | N11 | 1.5° | 5.1° |
| C07 | C06 | C01 | H6 | 0.1° | 0.0° |
| C07 | C06 | C05 | H7 | 0.1° | 0.3° |
| C08 | C07 | C06 | C05 | 11.2° | 173.7° |
| C07 | C08 | C09 | N11 | 179.5° | 179.6° |
| C07 | C08 | C09 | N12 | 179.8° | 179.8° |
| C07 | C08 | N11 | C10 | 179.3° | 179.9° |
| C06 | C05 | C04 | H7 | 180.0° | 179.9° |
| C06 | C05 | C04 | F23 | 179.7° | 179.9° |
| C05 | C06 | C01 | H6 | 179.3° | 179.7° |
| C05 | C06 | C07 | H8 | 168.8° | 6.3° |
| F23 | C04 | C05 | H7 | 0.4° | 0.0° |
| C08 | C09 | N12 | C14 | 179.8° | 180.0° |
| C08 | C09 | N12 | C10 | 0.6° | 0.0° |
| C09 | C08 | N11 | C10 | 0.2° | 0.4° |
| C09 | C08 | C07 | H8 | 2.2° | 5.6° |
| N12 | C09 | C08 | N11 | 0.3° | 0.2° |
| C09 | N12 | C14 | C10 | 179.5° | 179.9° |
| C09 | N12 | C10 | N11 | 0.7° | 0.2° |
| C09 | N12 | C10 | C15 | 179.9° | 180.0° |
| C09 | N12 | C14 | H10 | 180.0° | 90.0° |
| C09 | N12 | C14 | H11 | 60.0° | 30.0° |
| C09 | N12 | C14 | H12 | 60.0° | 150.0° |
| C08 | N11 | C10 | N12 | 0.6° | 0.3° |
| C08 | N11 | C10 | C15 | 179.7° | 179.8° |
| N11 | C08 | C07 | H8 | 178.5° | 174.9° |
| C14 | N12 | C10 | N11 | 179.7° | 179.8° |
| C14 | N12 | C10 | C15 | 0.6° | 0.1° |
| N12 | C14 | H10 | H11 | 120.0° | 120.0° |
| N12 | C14 | H10 | H12 | 120.0° | 120.1° |
| N12 | C14 | H11 | H12 | 120.0° | 120.0° |
| N12 | C10 | N11 | C15 | 179.1° | 179.8° |
| N12 | C10 | C15 | C16 | 163.1° | 179.9° |
| N12 | C10 | C15 | H2 | 16.9° | 0.0° |
| C10 | N12 | C14 | H10 | 0.5° | 90.1° |
| C10 | N12 | C14 | H11 | 119.5° | 150.0° |
| C10 | N12 | C14 | H12 | 120.6° | 30.0° |
| N11 | C10 | C15 | C16 | 17.9° | 0.3° |
| N11 | C10 | C15 | H2 | 162.1° | 179.8° |
| C10 | C15 | C16 | H2 | 180.0° | 180.0° |
| C10 | C15 | C16 | C17 | 179.9° | 180.0° |
| C10 | C15 | C16 | H13 | 0.1° | 0.1° |
| C15 | C16 | C17 | H13 | 180.0° | 179.9° |
| C15 | C16 | C17 | C22 | 169.2° | 180.0° |
| C15 | C16 | C17 | C18 | 10.5° | 0.2° |
| C16 | C17 | C22 | C18 | 179.6° | 179.8° |
| C16 | C17 | C22 | C21 | 179.9° | 179.8° |
| C16 | C17 | C18 | C19 | 179.7° | 179.8° |
| C17 | C16 | C15 | H2 | 0.1° | 0.1° |
| C16 | C17 | C22 | H5 | 0.1° | 0.1° |
| C16 | C17 | C18 | H14 | 0.3° | 0.3° |
| C17 | C22 | C21 | H5 | 180.0° | 179.9° |
| C22 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C22 | C21 | C20 | 0.3° | 0.0° |
| C17 | C22 | C21 | H4 | 179.7° | 180.0° |
| C22 | C17 | C16 | H13 | 10.9° | 0.1° |
| C22 | C17 | C18 | H14 | 180.0° | 179.9° |
| C18 | C17 | C22 | C21 | 0.3° | 0.0° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C22 | H5 | 179.7° | 179.9° |
| C18 | C17 | C16 | H13 | 169.5° | 179.7° |
| C17 | C18 | C19 | H15 | 179.8° | 180.0° |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C22 | C21 | C20 | H3 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H15 | 180.0° | 180.0° |
| C18 | C19 | C20 | H3 | 179.9° | 180.0° |
| C21 | C20 | C19 | H3 | 180.0° | 180.0° |
| C20 | C21 | C22 | H5 | 179.7° | 179.9° |
| C21 | C20 | C19 | H15 | 179.8° | 180.0° |
| C19 | C20 | C21 | H4 | 179.9° | 180.0° |
| C20 | C19 | C18 | H14 | 179.8° | 180.0° |
| H2 | C15 | C16 | H13 | 179.9° | 180.0° |
| H3 | C20 | C21 | H4 | 0.2° | 0.0° |
| H3 | C20 | C19 | H15 | 0.1° | 0.0° |
| H4 | C21 | C22 | H5 | 0.4° | 0.1° |
| H10 | C14 | H11 | H12 | 120.0° | 120.0° |
| H14 | C18 | C19 | H15 | 0.2° | 0.0° |






