OXE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | C1' | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C2' | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1' | H1'1 | sing | 1.09Å | 1.11Å | |
| C1' | H1'2 | sing | 1.09Å | 1.11Å | |
| C1' | H1'3 | sing | 1.09Å | 1.12Å | |
| C2' | H2'1 | sing | 1.09Å | 1.12Å | |
| C2' | H2'2 | sing | 1.09Å | 1.12Å | |
| C2' | H2'3 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.2° | 120.0° |
| C2 | C1 | C1' | 117.4° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C1 | C2 | C2' | 119.2° | 120.0° |
| C6 | C1 | C1' | 122.4° | 120.0° |
| C1 | C6 | C5 | 119.4° | 120.0° |
| C1 | C6 | H6 | 122.1° | 120.0° |
| C1 | C1' | H1'1 | 117.4° | 109.4° |
| C1 | C1' | H1'2 | 109.3° | 109.5° |
| C1 | C1' | H1'3 | 109.3° | 109.5° |
| C3 | C2 | C2' | 120.8° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | H3 | 119.5° | 120.0° |
| C2 | C2' | H2'1 | 119.1° | 109.5° |
| C2 | C2' | H2'2 | 108.7° | 109.5° |
| C2 | C2' | H2'3 | 108.7° | 109.4° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.0° |
| C4 | C5 | H5 | 120.6° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 118.5° | 120.0° |
| H1'1 | C1' | H1'2 | 109.4° | 109.4° |
| H1'1 | C1' | H1'3 | 109.4° | 109.5° |
| H1'2 | C1' | H1'3 | 100.7° | 109.5° |
| H2'1 | C2' | H2'2 | 108.7° | 109.5° |
| H2'1 | C2' | H2'3 | 108.8° | 109.4° |
| H2'2 | C2' | H2'3 | 101.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C1' | 179.0° | 179.8° |
| C1 | C2 | C3 | C2' | 173.0° | 179.6° |
| C1 | C2 | C3 | C4 | 7.4° | 0.4° |
| C1 | C2 | C3 | H3 | 172.6° | 179.8° |
| C2 | C1 | C6 | C5 | 2.1° | 0.2° |
| C2 | C1 | C6 | H6 | 178.0° | 179.8° |
| C2 | C1 | C1' | H1'1 | 180.0° | 90.3° |
| C2 | C1 | C1' | H1'2 | 54.7° | 29.7° |
| C2 | C1 | C1' | H1'3 | 54.7° | 149.8° |
| C1 | C2 | C2' | H2'1 | 180.0° | 90.4° |
| C1 | C2 | C2' | H2'2 | 54.8° | 29.6° |
| C1 | C2 | C2' | H2'3 | 54.7° | 149.6° |
| C6 | C1 | C2 | C3 | 3.6° | 0.4° |
| C6 | C1 | C2 | C2' | 176.8° | 179.9° |
| C1 | C6 | C5 | C4 | 4.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 176.0° | 180.0° |
| C6 | C1 | C1' | H1'1 | 1.0° | 90.0° |
| C6 | C1 | C1' | H1'2 | 126.3° | 150.1° |
| C6 | C1 | C1' | H1'3 | 124.3° | 30.0° |
| C1' | C1 | C2 | C3 | 177.4° | 179.8° |
| C1' | C1 | C2 | C2' | 4.2° | 0.2° |
| C1' | C1 | C6 | C5 | 176.9° | 180.0° |
| C1' | C1 | C6 | H6 | 3.1° | 0.0° |
| C1 | C1' | H1'1 | H1'2 | 125.3° | 120.0° |
| C1 | C1' | H1'1 | H1'3 | 125.2° | 120.0° |
| C1 | C1' | H1'2 | H1'3 | 115.0° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 5.5° | 0.2° |
| C2 | C3 | C4 | H4 | 174.4° | 179.9° |
| C3 | C2 | C2' | H2'1 | 7.0° | 90.0° |
| C3 | C2 | C2' | H2'2 | 132.2° | 150.0° |
| C3 | C2 | C2' | H2'3 | 118.3° | 30.0° |
| C2' | C2 | C3 | C4 | 179.6° | 179.9° |
| C2' | C2 | C3 | H3 | 0.4° | 0.2° |
| C2 | C2' | H2'1 | H2'2 | 125.2° | 120.0° |
| C2 | C2' | H2'1 | H2'3 | 125.3° | 119.9° |
| C2 | C2' | H2'2 | H2'3 | 114.4° | 120.0° |
| C3 | C4 | C5 | H4 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| H3 | C3 | C4 | C5 | 174.5° | 180.0° |
| H3 | C3 | C4 | H4 | 5.5° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 176.1° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 179.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| H5 | C5 | C6 | H6 | 3.9° | 0.0° |
| H1'1 | C1' | H1'2 | H1'3 | 115.2° | 120.0° |
| H2'1 | C2' | H2'2 | H2'3 | 114.5° | 120.0° |
