F81
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | O04 | sing | 1.43Å | 1.41Å | |
| O04 | C03 | sing | 1.36Å | 1.39Å | |
| O01 | C02 | sing | 1.36Å | 1.40Å | |
| C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | C09 | sing | 1.39Å | 1.37Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | BR10 | sing | 1.89Å | 1.91Å | |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.37Å | Aromatic |
| C05 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| O01 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | O04 | C03 | 111.8° | 117.0° |
| O04 | C05 | H1 | 109.5° | 109.5° |
| O04 | C05 | H2 | 109.5° | 109.5° |
| O04 | C05 | H3 | 109.4° | 109.5° |
| O04 | C03 | C02 | 122.1° | 120.1° |
| O04 | C03 | C06 | 118.7° | 120.0° |
| O01 | C02 | C03 | 123.1° | 120.1° |
| O01 | C02 | C09 | 118.0° | 120.1° |
| C02 | O01 | H7 | 109.5° | 114.0° |
| C02 | C03 | C06 | 119.2° | 119.9° |
| C03 | C02 | C09 | 118.9° | 119.9° |
| C03 | C06 | C07 | 120.8° | 120.0° |
| C03 | C06 | H4 | 119.6° | 120.0° |
| C02 | C09 | BR10 | 117.1° | 120.0° |
| C02 | C09 | C08 | 122.6° | 120.0° |
| C06 | C07 | C08 | 120.6° | 120.2° |
| C07 | C06 | H4 | 119.6° | 120.0° |
| C06 | C07 | H5 | 119.7° | 119.9° |
| BR10 | C09 | C08 | 120.3° | 120.0° |
| C09 | C08 | C07 | 117.8° | 120.1° |
| C09 | C08 | H6 | 121.1° | 120.0° |
| C08 | C07 | H5 | 119.7° | 119.9° |
| C07 | C08 | H6 | 121.1° | 119.9° |
| H1 | C05 | H2 | 109.5° | 109.5° |
| H1 | C05 | H3 | 109.5° | 109.5° |
| H2 | C05 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | O04 | C03 | C02 | 128.2° | 180.0° |
| C05 | O04 | C03 | C06 | 51.5° | 0.1° |
| O04 | C05 | H1 | H2 | 120.0° | 120.0° |
| O04 | C05 | H1 | H3 | 120.0° | 120.0° |
| O04 | C05 | H2 | H3 | 120.0° | 120.0° |
| O04 | C03 | C02 | O01 | 0.5° | 0.3° |
| O04 | C03 | C02 | C06 | 179.7° | 179.9° |
| O04 | C03 | C02 | C09 | 179.4° | 179.9° |
| O04 | C03 | C06 | C07 | 179.3° | 180.0° |
| C03 | O04 | C05 | H1 | 180.0° | 60.0° |
| C03 | O04 | C05 | H2 | 60.0° | 179.9° |
| C03 | O04 | C05 | H3 | 60.0° | 60.0° |
| O04 | C03 | C06 | H4 | 0.7° | 0.0° |
| O01 | C02 | C03 | C09 | 179.8° | 179.8° |
| O01 | C02 | C03 | C06 | 179.9° | 179.8° |
| O01 | C02 | C09 | BR10 | 0.2° | 0.2° |
| O01 | C02 | C09 | C08 | 179.7° | 179.7° |
| C02 | C03 | C06 | C07 | 1.0° | 0.1° |
| C03 | C02 | C09 | BR10 | 179.6° | 180.0° |
| C03 | C02 | C09 | C08 | 0.2° | 0.1° |
| C02 | C03 | C06 | H4 | 179.0° | 180.0° |
| C03 | C02 | O01 | H7 | 180.0° | 89.8° |
| C06 | C03 | C02 | C09 | 0.3° | 0.0° |
| C03 | C06 | C07 | H4 | 180.0° | 180.0° |
| C03 | C06 | C07 | C08 | 2.8° | 0.1° |
| C03 | C06 | C07 | H5 | 177.2° | 180.0° |
| C02 | C09 | BR10 | C08 | 179.5° | 179.9° |
| C02 | C09 | C08 | C07 | 1.9° | 0.1° |
| C02 | C09 | C08 | H6 | 178.1° | 179.9° |
| C09 | C02 | O01 | H7 | 0.2° | 90.0° |
| C06 | C07 | C08 | C09 | 3.2° | 0.0° |
| C06 | C07 | C08 | H5 | 180.0° | 179.9° |
| C06 | C07 | C08 | H6 | 176.9° | 179.9° |
| BR10 | C09 | C08 | C07 | 178.7° | 180.0° |
| BR10 | C09 | C08 | H6 | 1.3° | 0.1° |
| C09 | C08 | C07 | H6 | 180.0° | 179.9° |
| C09 | C08 | C07 | H5 | 176.8° | 179.9° |
| C08 | C07 | C06 | H4 | 177.2° | 180.0° |
| H1 | C05 | H2 | H3 | 120.0° | 120.0° |
| H4 | C06 | C07 | H5 | 2.8° | 0.0° |
| H5 | C07 | C08 | H6 | 3.1° | 0.1° |
