A1COQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S03 | C02 | doub | 1.71Å | 1.60Å | |
| F11 | C10 | sing | 1.35Å | 1.36Å | |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| C09 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | C04 | sing | 1.47Å | 1.53Å | |
| C02 | N01 | sing | 1.35Å | 1.45Å | |
| C04 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C07 | F08 | sing | 1.35Å | 1.36Å | |
| C07 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| N01 | H4 | sing | 0.97Å | 1.00Å | |
| N01 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S03 | C02 | C04 | 119.8° | 120.0° |
| S03 | C02 | N01 | 120.6° | 120.0° |
| F11 | C10 | C09 | 119.9° | 120.1° |
| F11 | C10 | C04 | 119.7° | 120.1° |
| C09 | C10 | C04 | 120.4° | 119.8° |
| C10 | C09 | C07 | 119.4° | 120.1° |
| C10 | C09 | H3 | 120.3° | 119.9° |
| C10 | C04 | C02 | 120.2° | 120.1° |
| C10 | C04 | C05 | 120.2° | 119.7° |
| C09 | C07 | F08 | 120.1° | 119.9° |
| C09 | C07 | C06 | 120.0° | 120.3° |
| C07 | C09 | H3 | 120.3° | 120.0° |
| C04 | C02 | N01 | 119.6° | 120.0° |
| C02 | C04 | C05 | 119.6° | 120.2° |
| C02 | N01 | H4 | 120.0° | 120.0° |
| C02 | N01 | H5 | 120.0° | 120.0° |
| C04 | C05 | C06 | 119.4° | 119.9° |
| C04 | C05 | H1 | 120.3° | 120.0° |
| F08 | C07 | C06 | 119.8° | 119.9° |
| C07 | C06 | C05 | 120.6° | 120.2° |
| C07 | C06 | H2 | 119.7° | 119.9° |
| C06 | C05 | H1 | 120.3° | 120.1° |
| C05 | C06 | H2 | 119.7° | 119.9° |
| H4 | N01 | H5 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S03 | C02 | C04 | C10 | 128.4° | 0.1° |
| S03 | C02 | C04 | N01 | 179.7° | 180.0° |
| S03 | C02 | C04 | C05 | 51.8° | 179.9° |
| S03 | C02 | N01 | H4 | 0.0° | 180.0° |
| S03 | C02 | N01 | H5 | 180.0° | 0.0° |
| F11 | C10 | C09 | C04 | 179.6° | 179.8° |
| F11 | C10 | C09 | C07 | 180.0° | 179.8° |
| F11 | C10 | C04 | C02 | 0.2° | 0.2° |
| F11 | C10 | C04 | C05 | 179.9° | 179.7° |
| F11 | C10 | C09 | H3 | 0.0° | 0.3° |
| C10 | C09 | C07 | H3 | 180.0° | 179.9° |
| C09 | C10 | C04 | C02 | 179.8° | 180.0° |
| C09 | C10 | C04 | C05 | 0.4° | 0.1° |
| C10 | C09 | C07 | F08 | 179.7° | 180.0° |
| C10 | C09 | C07 | C06 | 0.3° | 0.1° |
| C04 | C10 | C09 | C07 | 0.5° | 0.0° |
| C10 | C04 | C02 | C05 | 179.8° | 179.9° |
| C10 | C04 | C02 | N01 | 51.9° | 180.0° |
| C10 | C04 | C05 | C06 | 0.2° | 0.1° |
| C10 | C04 | C05 | H1 | 179.8° | 180.0° |
| C04 | C10 | C09 | H3 | 179.5° | 179.9° |
| C09 | C07 | F08 | C06 | 180.0° | 179.9° |
| C09 | C07 | C06 | C05 | 0.2° | 0.1° |
| C09 | C07 | C06 | H2 | 179.9° | 179.9° |
| C02 | C04 | C05 | C06 | 180.0° | 180.0° |
| C02 | C04 | C05 | H1 | 0.0° | 0.1° |
| C04 | C02 | N01 | H4 | 179.7° | 0.0° |
| C04 | C02 | N01 | H5 | 0.3° | 180.0° |
| N01 | C02 | C04 | C05 | 127.9° | 0.1° |
| C02 | N01 | H4 | H5 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.1° | 0.0° |
| C04 | C05 | C06 | H1 | 180.0° | 179.9° |
| C04 | C05 | C06 | H2 | 179.9° | 180.0° |
| F08 | C07 | C06 | C05 | 179.9° | 180.0° |
| F08 | C07 | C06 | H2 | 0.1° | 0.0° |
| F08 | C07 | C09 | H3 | 0.3° | 0.1° |
| C07 | C06 | C05 | H2 | 180.0° | 180.0° |
| C07 | C06 | C05 | H1 | 179.9° | 179.9° |
| C06 | C07 | C09 | H3 | 179.7° | 180.0° |
| H1 | C05 | C06 | H2 | 0.1° | 0.1° |
