QHO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F13 | C12 | sing | 1.35Å | 1.37Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| F10 | C09 | sing | 1.35Å | 1.36Å | |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | F01 | sing | 1.35Å | 1.36Å | |
| C02 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C08 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.48Å | 1.53Å | |
| N05 | C04 | sing | 1.35Å | 1.45Å | |
| N05 | O06 | sing | 1.42Å | 1.42Å | |
| C04 | O07 | doub | 1.22Å | 1.18Å | |
| C08 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| N05 | H3 | sing | 0.97Å | 1.00Å | |
| O06 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F13 | C12 | C11 | 118.9° | 119.9° |
| F13 | C12 | C02 | 121.1° | 119.9° |
| C12 | C11 | C09 | 119.1° | 120.3° |
| C11 | C12 | C02 | 120.0° | 120.1° |
| C12 | C11 | H2 | 120.5° | 119.8° |
| C11 | C09 | F10 | 119.5° | 119.9° |
| C11 | C09 | C08 | 121.1° | 120.2° |
| C09 | C11 | H2 | 120.5° | 119.9° |
| C12 | C02 | F01 | 119.1° | 120.1° |
| C12 | C02 | C03 | 121.1° | 119.8° |
| F10 | C09 | C08 | 119.4° | 119.9° |
| C09 | C08 | C03 | 120.5° | 119.9° |
| C09 | C08 | H1 | 119.7° | 120.0° |
| F01 | C02 | C03 | 119.9° | 120.1° |
| C02 | C03 | C08 | 118.3° | 119.7° |
| C02 | C03 | C04 | 122.4° | 120.2° |
| C08 | C03 | C04 | 119.3° | 120.1° |
| C03 | C08 | H1 | 119.8° | 120.1° |
| C03 | C04 | N05 | 121.7° | 120.0° |
| C03 | C04 | O07 | 121.6° | 120.0° |
| C04 | N05 | O06 | 121.5° | 120.0° |
| N05 | C04 | O07 | 116.6° | 120.0° |
| C04 | N05 | H3 | 119.2° | 120.1° |
| O06 | N05 | H3 | 119.2° | 120.0° |
| N05 | O06 | H4 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F13 | C12 | C11 | C02 | 179.0° | 179.5° |
| F13 | C12 | C11 | C09 | 179.7° | 180.0° |
| F13 | C12 | C02 | F01 | 0.7° | 0.3° |
| F13 | C12 | C02 | C03 | 179.9° | 180.0° |
| F13 | C12 | C11 | H2 | 0.3° | 0.5° |
| C12 | C11 | C09 | H2 | 180.0° | 179.5° |
| C12 | C11 | C09 | F10 | 179.5° | 179.7° |
| C12 | C11 | C09 | C08 | 0.0° | 0.2° |
| C11 | C12 | C02 | F01 | 179.6° | 179.8° |
| C11 | C12 | C02 | C03 | 0.9° | 0.5° |
| C09 | C11 | C12 | C02 | 0.7° | 0.5° |
| C11 | C09 | F10 | C08 | 179.6° | 180.0° |
| C11 | C09 | C08 | C03 | 0.4° | 0.0° |
| C11 | C09 | C08 | H1 | 179.6° | 180.0° |
| C12 | C02 | F01 | C03 | 179.5° | 179.7° |
| C12 | C02 | C03 | C08 | 0.4° | 0.2° |
| C12 | C02 | C03 | C04 | 179.2° | 179.7° |
| C02 | C12 | C11 | H2 | 179.3° | 180.0° |
| F10 | C09 | C08 | C03 | 180.0° | 180.0° |
| F10 | C09 | C08 | H1 | 0.0° | 0.1° |
| F10 | C09 | C11 | H2 | 0.5° | 0.2° |
| C09 | C08 | C03 | C02 | 0.2° | 0.0° |
| C09 | C08 | C03 | H1 | 180.0° | 179.9° |
| C09 | C08 | C03 | C04 | 178.6° | 180.0° |
| C08 | C09 | C11 | H2 | 180.0° | 179.7° |
| F01 | C02 | C03 | C08 | 179.9° | 180.0° |
| F01 | C02 | C03 | C04 | 1.3° | 0.0° |
| C02 | C03 | C08 | C04 | 178.8° | 180.0° |
| C02 | C03 | C04 | N05 | 42.6° | 180.0° |
| C02 | C03 | C04 | O07 | 140.2° | 0.0° |
| C02 | C03 | C08 | H1 | 179.8° | 180.0° |
| C08 | C03 | C04 | N05 | 136.1° | 0.0° |
| C08 | C03 | C04 | O07 | 41.0° | 180.0° |
| C03 | C04 | N05 | O07 | 177.3° | 180.0° |
| C03 | C04 | N05 | O06 | 179.4° | 180.0° |
| C04 | C03 | C08 | H1 | 1.4° | 0.1° |
| C03 | C04 | N05 | H3 | 0.6° | 0.0° |
| C04 | N05 | O06 | H3 | 180.0° | 180.0° |
| C04 | N05 | O06 | H4 | 1.0° | 180.0° |
| O06 | N05 | C04 | O07 | 2.1° | 0.0° |
| O07 | C04 | N05 | H3 | 177.9° | 180.0° |
| H3 | N05 | O06 | H4 | 179.0° | 0.1° |
