CEE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C1' | sing | 1.51Å | 1.49Å | |
| C1 | C6 | sing | 1.38Å | 1.45Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1' | C2' | sing | 1.53Å | 1.53Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| C1' | H1'A | sing | 1.09Å | 1.10Å | |
| C2' | CL1 | sing | 1.80Å | 1.72Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C2' | H2'A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C1' | 119.2° | 120.0° |
| C2 | C1 | C6 | 119.4° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C1' | C1 | C6 | 121.4° | 120.0° |
| C1 | C1' | C2' | 97.6° | 109.5° |
| C1 | C1' | H1' | 113.6° | 109.5° |
| C1 | C1' | H1'A | 116.0° | 109.5° |
| C1 | C6 | C5 | 120.8° | 120.0° |
| C1 | C6 | H6 | 119.6° | 120.1° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C2 | C3 | H3 | 119.5° | 120.0° |
| C4 | C3 | H3 | 119.5° | 120.0° |
| C3 | C4 | C5 | 118.8° | 120.0° |
| C3 | C4 | H4 | 120.6° | 120.0° |
| C5 | C4 | H4 | 120.6° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C2' | C1' | H1' | 113.7° | 109.5° |
| C2' | C1' | H1'A | 116.0° | 109.4° |
| C1' | C2' | CL1 | 117.7° | 109.5° |
| C1' | C2' | H2' | 106.8° | 109.5° |
| C1' | C2' | H2'A | 104.9° | 109.5° |
| H1' | C1' | H1'A | 100.7° | 109.5° |
| CL1 | C2' | H2' | 106.9° | 109.4° |
| CL1 | C2' | H2'A | 104.9° | 109.4° |
| H2' | C2' | H2'A | 116.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C1' | C6 | 178.8° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.6° | 0.5° |
| C2 | C1 | C6 | H6 | 179.4° | 179.8° |
| C2 | C1 | C1' | C2' | 119.6° | 89.8° |
| C2 | C1 | C1' | H1' | 0.4° | 30.3° |
| C2 | C1 | C1' | H1'A | 116.4° | 150.3° |
| C1' | C1 | C2 | C3 | 179.4° | 180.0° |
| C1' | C1 | C2 | H2 | 0.6° | 0.1° |
| C1' | C1 | C6 | C5 | 179.3° | 179.8° |
| C1' | C1 | C6 | H6 | 0.7° | 0.0° |
| C1 | C1' | C2' | H1' | 120.0° | 120.0° |
| C1 | C1' | C2' | H1'A | 123.9° | 120.0° |
| C1 | C1' | H1' | H1'A | 124.8° | 120.0° |
| C1 | C1' | C2' | CL1 | 177.1° | 180.0° |
| C1 | C1' | C2' | H2' | 62.9° | 60.0° |
| C1 | C1' | C2' | H2'A | 60.9° | 60.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.2° |
| C6 | C1 | C2 | H2 | 179.4° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C6 | C1 | C1' | C2' | 59.1° | 90.0° |
| C6 | C1 | C1' | H1' | 179.1° | 150.0° |
| C6 | C1 | C1' | H1'A | 64.8° | 30.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C2 | C3 | C4 | H4 | 179.3° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.2° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| H3 | C3 | C4 | C5 | 179.3° | 180.0° |
| H3 | C3 | C4 | H4 | 0.7° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.9° | 179.8° |
| H4 | C4 | C5 | C6 | 179.3° | 179.8° |
| H4 | C4 | C5 | H5 | 0.7° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| C2' | C1' | H1' | H1'A | 124.8° | 120.0° |
| C1' | C2' | CL1 | H2' | 120.0° | 120.0° |
| C1' | C2' | CL1 | H2'A | 116.2° | 120.0° |
| C1' | C2' | H2' | H2'A | 116.6° | 120.0° |
| H1' | C1' | C2' | CL1 | 57.1° | 60.0° |
| H1' | C1' | C2' | H2' | 177.1° | 180.0° |
| H1' | C1' | C2' | H2'A | 59.1° | 60.0° |
| H1'A | C1' | C2' | CL1 | 59.0° | 60.0° |
| H1'A | C1' | C2' | H2' | 61.0° | 60.0° |
| H1'A | C1' | C2' | H2'A | 175.2° | 180.0° |
| CL1 | C2' | H2' | H2'A | 116.6° | 120.0° |
