SEZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | CT1 | sing | 1.51Å | 1.50Å | |
| CH | CT1 | doub | 1.38Å | 1.39Å | Aromatic |
| CH | CT2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | CT2 | sing | 1.51Å | 1.51Å | |
| CT1 | CZ1 | sing | 1.38Å | 1.38Å | Aromatic |
| CT2 | CZ2 | doub | 1.38Å | 1.39Å | Aromatic |
| CZ1 | CE | doub | 1.38Å | 1.39Å | Aromatic |
| CZ2 | CE | sing | 1.38Å | 1.40Å | Aromatic |
| CE | CD | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| CD | H5 | sing | 1.09Å | 1.10Å | |
| CD | H6 | sing | 1.09Å | 1.10Å | |
| CZ1 | H7 | sing | 1.08Å | 1.08Å | |
| CZ2 | H8 | sing | 1.08Å | 1.08Å | |
| CH | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| CD | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | CT1 | CH | 122.3° | 120.0° |
| C1 | CT1 | CZ1 | 117.3° | 120.0° |
| CT1 | C1 | H1 | 109.5° | 109.5° |
| CT1 | C1 | H2 | 109.5° | 109.5° |
| CT1 | C1 | H10 | 109.4° | 109.5° |
| CT1 | CH | CT2 | 120.0° | 120.0° |
| CH | CT1 | CZ1 | 120.4° | 120.0° |
| CT1 | CH | H9 | 120.0° | 120.1° |
| CH | CT2 | C2 | 119.8° | 120.0° |
| CH | CT2 | CZ2 | 119.8° | 120.0° |
| CT2 | CH | H9 | 120.0° | 120.0° |
| C2 | CT2 | CZ2 | 120.4° | 120.0° |
| CT2 | C2 | H3 | 109.5° | 109.5° |
| CT2 | C2 | H4 | 109.5° | 109.5° |
| CT2 | C2 | H11 | 109.4° | 109.5° |
| CT1 | CZ1 | CE | 119.8° | 120.0° |
| CT1 | CZ1 | H7 | 120.1° | 120.0° |
| CT2 | CZ2 | CE | 119.6° | 120.0° |
| CT2 | CZ2 | H8 | 120.2° | 120.0° |
| CZ1 | CE | CZ2 | 120.3° | 120.0° |
| CZ1 | CE | CD | 118.0° | 120.0° |
| CE | CZ1 | H7 | 120.1° | 120.0° |
| CZ2 | CE | CD | 121.7° | 120.0° |
| CE | CZ2 | H8 | 120.2° | 120.0° |
| CE | CD | H5 | 109.5° | 109.5° |
| CE | CD | H6 | 109.5° | 109.5° |
| CE | CD | H12 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H10 | 109.4° | 109.5° |
| H2 | C1 | H10 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.5° | 109.4° |
| H3 | C2 | H11 | 109.5° | 109.4° |
| H4 | C2 | H11 | 109.5° | 109.5° |
| H5 | CD | H6 | 109.5° | 109.4° |
| H5 | CD | H12 | 109.5° | 109.5° |
| H6 | CD | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | CT1 | CH | CZ1 | 179.2° | 179.9° |
| C1 | CT1 | CH | CT2 | 179.9° | 179.7° |
| C1 | CT1 | CZ1 | CE | 178.2° | 180.0° |
| CT1 | C1 | H1 | H2 | 120.1° | 120.0° |
| CT1 | C1 | H1 | H10 | 120.0° | 120.0° |
| CT1 | C1 | H2 | H10 | 120.0° | 120.0° |
| C1 | CT1 | CZ1 | H7 | 1.8° | 0.1° |
| C1 | CT1 | CH | H9 | 0.1° | 0.0° |
| CT1 | CH | CT2 | H9 | 180.0° | 179.7° |
| CT1 | CH | CT2 | C2 | 179.7° | 180.0° |
| CT1 | CH | CT2 | CZ2 | 0.1° | 0.3° |
| CH | CT1 | CZ1 | CE | 2.6° | 0.1° |
| CH | CT1 | C1 | H1 | 90.4° | 90.0° |
| CH | CT1 | C1 | H2 | 149.5° | 150.0° |
| CH | CT1 | CZ1 | H7 | 177.4° | 180.0° |
| CH | CT1 | C1 | H10 | 29.5° | 30.0° |
| CH | CT2 | C2 | CZ2 | 179.5° | 179.7° |
| CT2 | CH | CT1 | CZ1 | 0.8° | 0.4° |
| CH | CT2 | CZ2 | CE | 1.4° | 0.0° |
| CH | CT2 | C2 | H3 | 89.8° | 90.0° |
| CH | CT2 | C2 | H4 | 150.2° | 150.0° |
| CH | CT2 | CZ2 | H8 | 178.6° | 179.9° |
| CH | CT2 | C2 | H11 | 30.2° | 29.9° |
| C2 | CT2 | CZ2 | CE | 179.0° | 179.7° |
| CT2 | C2 | H3 | H4 | 120.0° | 120.0° |
| CT2 | C2 | H3 | H11 | 120.0° | 120.0° |
| CT2 | C2 | H4 | H11 | 120.0° | 120.1° |
| C2 | CT2 | CZ2 | H8 | 1.0° | 0.3° |
| C2 | CT2 | CH | H9 | 0.3° | 0.3° |
| CT1 | CZ1 | CE | H7 | 180.0° | 179.9° |
| CT1 | CZ1 | CE | CZ2 | 3.9° | 0.2° |
| CT1 | CZ1 | CE | CD | 178.7° | 180.0° |
| CZ1 | CT1 | C1 | H1 | 90.4° | 89.9° |
| CZ1 | CT1 | C1 | H2 | 29.7° | 30.1° |
| CZ1 | CT1 | CH | H9 | 179.3° | 179.9° |
| CZ1 | CT1 | C1 | H10 | 149.6° | 150.1° |
| CT2 | CZ2 | CE | CZ1 | 3.3° | 0.3° |
| CT2 | CZ2 | CE | H8 | 180.0° | 179.9° |
| CT2 | CZ2 | CE | CD | 179.4° | 180.0° |
| CZ2 | CT2 | C2 | H3 | 89.8° | 90.3° |
| CZ2 | CT2 | C2 | H4 | 30.3° | 29.7° |
| CZ2 | CT2 | CH | H9 | 179.9° | 180.0° |
| CZ2 | CT2 | C2 | H11 | 150.2° | 149.7° |
| CZ1 | CE | CZ2 | CD | 177.3° | 179.8° |
| CZ1 | CE | CD | H5 | 91.2° | 90.0° |
| CZ1 | CE | CD | H6 | 148.8° | 150.1° |
| CZ1 | CE | CZ2 | H8 | 176.7° | 179.8° |
| CZ1 | CE | CD | H12 | 28.8° | 30.0° |
| CZ2 | CE | CD | H5 | 91.4° | 90.3° |
| CZ2 | CE | CD | H6 | 28.6° | 29.7° |
| CZ2 | CE | CZ1 | H7 | 176.1° | 179.7° |
| CZ2 | CE | CD | H12 | 148.5° | 149.7° |
| CE | CD | H5 | H6 | 120.0° | 120.0° |
| CE | CD | H5 | H12 | 120.0° | 120.0° |
| CE | CD | H6 | H12 | 120.0° | 120.0° |
| CD | CE | CZ1 | H7 | 1.3° | 0.1° |
| CD | CE | CZ2 | H8 | 0.6° | 0.0° |
| H1 | C1 | H2 | H10 | 120.0° | 120.0° |
| H3 | C2 | H4 | H11 | 120.0° | 119.9° |
| H5 | CD | H6 | H12 | 120.0° | 120.0° |
