TMI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBB | CBC | sing | 1.38Å | 1.39Å | Aromatic |
| CBB | CBA | doub | 1.38Å | 1.39Å | Aromatic |
| CBB | HBB | sing | 1.08Å | 1.08Å | |
| CBC | CBD | doub | 1.38Å | 1.39Å | Aromatic |
| CBC | HBC | sing | 1.08Å | 1.08Å | |
| CBD | CBE | sing | 1.38Å | 1.39Å | Aromatic |
| CBD | HBD | sing | 1.08Å | 1.08Å | |
| CBE | CBF | doub | 1.38Å | 1.39Å | Aromatic |
| CBE | HBE | sing | 1.08Å | 1.08Å | |
| CBF | CBA | sing | 1.38Å | 1.39Å | Aromatic |
| CBF | HBF | sing | 1.08Å | 1.08Å | |
| CBA | CAA | sing | 1.51Å | 1.53Å | |
| CAA | NAB | sing | 1.46Å | 1.47Å | |
| CAA | CCA | sing | 1.51Å | 1.53Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| NAB | CAF | sing | 1.37Å | 1.33Å | Aromatic |
| NAB | CAC | sing | 1.35Å | 1.33Å | Aromatic |
| CAF | CAE | doub | 1.35Å | 1.33Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAE | NAD | sing | 1.34Å | 1.33Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| NAD | CAC | doub | 1.31Å | 1.33Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CCA | CCB | sing | 1.38Å | 1.39Å | Aromatic |
| CCA | CCF | doub | 1.38Å | 1.39Å | Aromatic |
| CCB | CCC | doub | 1.38Å | 1.39Å | Aromatic |
| CCB | HCB | sing | 1.08Å | 1.08Å | |
| CCC | CCD | sing | 1.39Å | 1.39Å | Aromatic |
| CCC | HCC | sing | 1.08Å | 1.08Å | |
| CCF | CCE | sing | 1.38Å | 1.39Å | Aromatic |
| CCF | HCF | sing | 1.08Å | 1.08Å | |
| CCE | CCD | doub | 1.39Å | 1.39Å | Aromatic |
| CCE | HCE | sing | 1.08Å | 1.08Å | |
| CCD | CDA | sing | 1.48Å | 1.39Å | Aromatic |
| CDA | CDB | doub | 1.39Å | 1.39Å | Aromatic |
| CDA | CDF | sing | 1.39Å | 1.39Å | Aromatic |
| CDB | CDC | sing | 1.38Å | 1.39Å | Aromatic |
| CDB | HDB | sing | 1.08Å | 1.08Å | |
| CDC | CDD | doub | 1.38Å | 1.39Å | Aromatic |
| CDC | HDC | sing | 1.08Å | 1.08Å | |
| CDD | CDE | sing | 1.38Å | 1.39Å | Aromatic |
| CDD | HDD | sing | 1.08Å | 1.08Å | |
| CDE | CDF | doub | 1.38Å | 1.39Å | Aromatic |
| CDE | HDE | sing | 1.08Å | 1.08Å | |
| CDF | HDF | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBC | CBB | CBA | 120.0° | 120.0° |
| CBC | CBB | HBB | 120.0° | 120.0° |
| CBB | CBC | CBD | 120.0° | 120.0° |
| CBB | CBC | HBC | 120.0° | 120.0° |
| CBA | CBB | HBB | 120.0° | 120.0° |
| CBB | CBA | CBF | 119.9° | 120.0° |
| CBB | CBA | CAA | 119.9° | 120.0° |
| CBD | CBC | HBC | 120.0° | 120.0° |
| CBC | CBD | CBE | 120.1° | 120.0° |
| CBC | CBD | HBD | 119.9° | 120.0° |
| CBE | CBD | HBD | 119.9° | 120.0° |
| CBD | CBE | CBF | 119.8° | 120.0° |
| CBD | CBE | HBE | 120.1° | 120.0° |
| CBF | CBE | HBE | 120.1° | 120.0° |
| CBE | CBF | CBA | 120.2° | 120.0° |
| CBE | CBF | HBF | 119.9° | 120.0° |
| CBA | CBF | HBF | 119.9° | 120.0° |
| CBF | CBA | CAA | 120.2° | 120.0° |
| CBA | CAA | NAB | 110.9° | 109.5° |
| CBA | CAA | CCA | 111.3° | 109.5° |
| CBA | CAA | HAA | 107.7° | 109.5° |
| NAB | CAA | CCA | 110.9° | 109.4° |
| NAB | CAA | HAA | 108.1° | 109.5° |
| CAA | NAB | CAF | 125.1° | 126.4° |
| CAA | NAB | CAC | 125.6° | 126.4° |
| CCA | CAA | HAA | 107.8° | 109.5° |
| CAA | CCA | CCB | 119.4° | 119.9° |
| CAA | CCA | CCF | 120.9° | 119.9° |
| CAF | NAB | CAC | 109.3° | 107.2° |
| NAB | CAF | CAE | 106.7° | 106.9° |
| NAB | CAF | HAF | 126.7° | 126.6° |
| NAB | CAC | NAD | 107.3° | 108.7° |
| NAB | CAC | HAC | 126.4° | 125.7° |
| CAE | CAF | HAF | 126.7° | 126.6° |
| CAF | CAE | NAD | 108.8° | 108.0° |
| CAF | CAE | HAE | 125.6° | 126.0° |
| NAD | CAE | HAE | 125.6° | 126.0° |
| CAE | NAD | CAC | 107.9° | 109.2° |
| NAD | CAC | HAC | 126.3° | 125.6° |
| CCB | CCA | CCF | 119.6° | 120.2° |
| CCA | CCB | CCC | 120.0° | 120.1° |
| CCA | CCB | HCB | 120.0° | 119.9° |
| CCA | CCF | CCE | 120.3° | 120.2° |
| CCA | CCF | HCF | 119.9° | 119.9° |
| CCC | CCB | HCB | 120.0° | 119.9° |
| CCB | CCC | CCD | 120.6° | 119.9° |
| CCB | CCC | HCC | 119.7° | 120.1° |
| CCD | CCC | HCC | 119.7° | 120.0° |
| CCC | CCD | CCE | 119.2° | 119.7° |
| CCC | CCD | CDA | 120.4° | 120.2° |
| CCE | CCF | HCF | 119.9° | 119.9° |
| CCF | CCE | CCD | 120.4° | 119.9° |
| CCF | CCE | HCE | 119.8° | 120.1° |
| CCD | CCE | HCE | 119.8° | 120.1° |
| CCE | CCD | CDA | 120.4° | 120.1° |
| CCD | CDA | CDB | 120.5° | 120.2° |
| CCD | CDA | CDF | 120.4° | 120.1° |
| CDB | CDA | CDF | 119.1° | 119.7° |
| CDA | CDB | CDC | 120.5° | 119.9° |
| CDA | CDB | HDB | 119.7° | 120.0° |
| CDA | CDF | CDE | 120.6° | 119.9° |
| CDA | CDF | HDF | 119.7° | 120.0° |
| CDC | CDB | HDB | 119.8° | 120.0° |
| CDB | CDC | CDD | 120.0° | 120.1° |
| CDB | CDC | HDC | 120.0° | 120.0° |
| CDD | CDC | HDC | 120.0° | 119.9° |
| CDC | CDD | CDE | 119.9° | 120.2° |
| CDC | CDD | HDD | 120.1° | 119.9° |
| CDE | CDD | HDD | 120.1° | 119.9° |
| CDD | CDE | CDF | 119.9° | 120.1° |
| CDD | CDE | HDE | 120.1° | 119.9° |
| CDF | CDE | HDE | 120.1° | 120.0° |
| CDE | CDF | HDF | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBC | CBB | CBA | HBB | 180.0° | 179.7° |
| CBB | CBC | CBD | HBC | 180.0° | 179.9° |
| CBB | CBC | CBD | CBE | 0.1° | 0.1° |
| CBB | CBC | CBD | HBD | 179.9° | 180.0° |
| CBC | CBB | CBA | CBF | 0.0° | 0.1° |
| CBC | CBB | CBA | CAA | 179.7° | 180.0° |
| CBA | CBB | CBC | CBD | 0.1° | 0.0° |
| CBA | CBB | CBC | HBC | 179.9° | 179.9° |
| CBB | CBA | CBF | CBE | 0.1° | 0.1° |
| CBB | CBA | CBF | CAA | 179.7° | 179.9° |
| CBB | CBA | CBF | HBF | 179.9° | 179.9° |
| CBB | CBA | CAA | NAB | 158.8° | 156.8° |
| CBB | CBA | CAA | CCA | 77.2° | 36.8° |
| CBB | CBA | CAA | HAA | 40.7° | 83.2° |
| HBB | CBB | CBC | CBD | 179.9° | 179.7° |
| HBB | CBB | CBC | HBC | 0.1° | 0.3° |
| HBB | CBB | CBA | CBF | 180.0° | 179.7° |
| HBB | CBB | CBA | CAA | 0.2° | 0.2° |
| CBC | CBD | CBE | HBD | 180.0° | 180.0° |
| CBC | CBD | CBE | CBF | 0.0° | 0.1° |
| CBC | CBD | CBE | HBE | 180.0° | 180.0° |
| HBC | CBC | CBD | CBE | 179.9° | 180.0° |
| HBC | CBC | CBD | HBD | 0.1° | 0.0° |
| CBD | CBE | CBF | HBE | 180.0° | 179.9° |
| CBD | CBE | CBF | CBA | 0.2° | 0.0° |
| CBD | CBE | CBF | HBF | 179.9° | 180.0° |
| HBD | CBD | CBE | CBF | 180.0° | 180.0° |
| HBD | CBD | CBE | HBE | 0.0° | 0.1° |
| CBE | CBF | CBA | HBF | 180.0° | 180.0° |
| CBE | CBF | CBA | CAA | 179.9° | 180.0° |
| HBE | CBE | CBF | CBA | 179.8° | 179.9° |
| HBE | CBE | CBF | HBF | 0.1° | 0.1° |
| CBF | CBA | CAA | NAB | 21.5° | 23.2° |
| CBF | CBA | CAA | CCA | 102.5° | 143.2° |
| CBF | CBA | CAA | HAA | 139.6° | 96.7° |
| HBF | CBF | CBA | CAA | 0.1° | 0.0° |
| CBA | CAA | NAB | CCA | 124.2° | 120.0° |
| CBA | CAA | NAB | HAA | 117.9° | 120.0° |
| CBA | CAA | CCA | HAA | 117.9° | 120.0° |
| CBA | CAA | NAB | CAF | 58.6° | 120.0° |
| CBA | CAA | NAB | CAC | 122.9° | 60.3° |
| CBA | CAA | CCA | CCB | 152.0° | 126.8° |
| CBA | CAA | CCA | CCF | 32.3° | 52.9° |
| NAB | CAA | CCA | HAA | 118.1° | 120.0° |
| CAA | NAB | CAF | CAC | 178.7° | 179.7° |
| CAA | NAB | CAF | CAE | 178.7° | 180.0° |
| CAA | NAB | CAF | HAF | 1.3° | 0.0° |
| CAA | NAB | CAC | NAD | 178.6° | 179.8° |
| CAA | NAB | CAC | HAC | 1.4° | 0.0° |
| NAB | CAA | CCA | CCB | 84.0° | 113.2° |
| NAB | CAA | CCA | CCF | 91.8° | 67.1° |
| CCA | CAA | NAB | CAF | 177.2° | 120.0° |
| CCA | CAA | NAB | CAC | 1.3° | 59.7° |
| CAA | CCA | CCB | CCF | 175.8° | 179.7° |
| CAA | CCA | CCB | CCC | 175.2° | 179.9° |
| CAA | CCA | CCB | HCB | 4.9° | 0.1° |
| CAA | CCA | CCF | CCE | 175.2° | 179.9° |
| CAA | CCA | CCF | HCF | 4.9° | 0.0° |
| HAA | CAA | NAB | CAF | 59.3° | 0.0° |
| HAA | CAA | NAB | CAC | 119.2° | 179.7° |
| HAA | CAA | CCA | CCB | 34.1° | 6.8° |
| HAA | CAA | CCA | CCF | 150.1° | 172.9° |
| NAB | CAF | CAE | HAF | 180.0° | 180.0° |
| NAB | CAF | CAE | NAD | 0.1° | 0.0° |
| NAB | CAF | CAE | HAE | 179.9° | 179.9° |
| CAF | NAB | CAC | NAD | 0.1° | 0.4° |
| CAF | NAB | CAC | HAC | 179.9° | 179.7° |
| CAC | NAB | CAF | CAE | 0.0° | 0.2° |
| CAC | NAB | CAF | HAF | 180.0° | 179.8° |
| NAB | CAC | NAD | CAE | 0.1° | 0.5° |
| NAB | CAC | NAD | HAC | 180.0° | 179.9° |
| CAF | CAE | NAD | HAE | 180.0° | 179.9° |
| CAF | CAE | NAD | CAC | 0.2° | 0.3° |
| HAF | CAF | CAE | NAD | 179.9° | 180.0° |
| HAF | CAF | CAE | HAE | 0.1° | 0.0° |
| CAE | NAD | CAC | HAC | 179.9° | 179.7° |
| HAE | CAE | NAD | CAC | 179.8° | 179.8° |
| CCA | CCB | CCC | HCB | 180.0° | 180.0° |
| CCA | CCB | CCC | CCD | 0.1° | 0.1° |
| CCA | CCB | CCC | HCC | 179.9° | 180.0° |
| CCB | CCA | CCF | CCE | 0.6° | 0.3° |
| CCB | CCA | CCF | HCF | 179.4° | 179.7° |
| CCF | CCA | CCB | CCC | 0.6° | 0.2° |
| CCF | CCA | CCB | HCB | 179.3° | 179.7° |
| CCA | CCF | CCE | HCF | 180.0° | 180.0° |
| CCA | CCF | CCE | CCD | 0.0° | 0.0° |
| CCA | CCF | CCE | HCE | 179.9° | 180.0° |
| CCB | CCC | CCD | HCC | 180.0° | 179.9° |
| CCB | CCC | CCD | CCE | 0.5° | 0.3° |
| CCB | CCC | CCD | CDA | 179.8° | 180.0° |
| HCB | CCB | CCC | CCD | 179.9° | 180.0° |
| HCB | CCB | CCC | HCC | 0.1° | 0.1° |
| CCC | CCD | CCE | CCF | 0.6° | 0.3° |
| CCC | CCD | CCE | CDA | 179.7° | 179.7° |
| CCC | CCD | CCE | HCE | 179.4° | 179.8° |
| CCC | CCD | CDA | CDB | 35.5° | 180.0° |
| CCC | CCD | CDA | CDF | 146.6° | 0.3° |
| HCC | CCC | CCD | CCE | 179.5° | 179.8° |
| HCC | CCC | CCD | CDA | 0.1° | 0.1° |
| CCF | CCE | CCD | HCE | 180.0° | 180.0° |
| CCF | CCE | CCD | CDA | 179.8° | 180.0° |
| HCF | CCF | CCE | CCD | 180.0° | 180.0° |
| HCF | CCF | CCE | HCE | 0.0° | 0.0° |
| CCE | CCD | CDA | CDB | 144.2° | 0.3° |
| CCE | CCD | CDA | CDF | 33.7° | 180.0° |
| HCE | CCE | CCD | CDA | 0.2° | 0.0° |
| CCD | CDA | CDB | CDF | 178.0° | 179.7° |
| CCD | CDA | CDB | CDC | 177.7° | 180.0° |
| CCD | CDA | CDB | HDB | 2.3° | 0.1° |
| CCD | CDA | CDF | CDE | 177.7° | 179.8° |
| CCD | CDA | CDF | HDF | 2.3° | 0.0° |
| CDA | CDB | CDC | HDB | 180.0° | 179.9° |
| CDA | CDB | CDC | CDD | 0.1° | 0.0° |
| CDA | CDB | CDC | HDC | 179.9° | 180.0° |
| CDB | CDA | CDF | CDE | 0.3° | 0.5° |
| CDB | CDA | CDF | HDF | 179.8° | 179.7° |
| CDF | CDA | CDB | CDC | 0.3° | 0.3° |
| CDF | CDA | CDB | HDB | 179.7° | 179.8° |
| CDA | CDF | CDE | CDD | 0.1° | 0.5° |
| CDA | CDF | CDE | HDF | 180.0° | 179.8° |
| CDA | CDF | CDE | HDE | 179.9° | 179.7° |
| CDB | CDC | CDD | HDC | 180.0° | 180.0° |
| CDB | CDC | CDD | CDE | 0.1° | 0.0° |
| CDB | CDC | CDD | HDD | 179.9° | 180.0° |
| HDB | CDB | CDC | CDD | 179.9° | 179.9° |
| HDB | CDB | CDC | HDC | 0.1° | 0.1° |
| CDC | CDD | CDE | HDD | 180.0° | 180.0° |
| CDC | CDD | CDE | CDF | 0.1° | 0.2° |
| CDC | CDD | CDE | HDE | 179.9° | 180.0° |
| HDC | CDC | CDD | CDE | 179.9° | 180.0° |
| HDC | CDC | CDD | HDD | 0.1° | 0.0° |
| CDD | CDE | CDF | HDE | 180.0° | 179.8° |
| CDD | CDE | CDF | HDF | 179.9° | 179.7° |
| HDD | CDD | CDE | CDF | 179.9° | 179.7° |
| HDD | CDD | CDE | HDE | 0.1° | 0.1° |
| HDE | CDE | CDF | HDF | 0.1° | 0.1° |
