VT3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAC | sing | 1.38Å | 1.41Å | Aromatic |
| CAD | CAE | doub | 1.40Å | 1.39Å | Aromatic |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | CAA | sing | 1.51Å | 1.42Å | |
| CAB | CAG | sing | 1.38Å | 1.38Å | Aromatic |
| CAG | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAE | sing | 1.40Å | 1.41Å | Aromatic |
| CAE | CAH | sing | 1.48Å | 1.41Å | |
| CAH | NAI | doub | 1.31Å | 1.35Å | |
| CAH | NAS | sing | 1.37Å | 1.41Å | |
| NAI | CAJ | sing | 1.35Å | 1.35Å | |
| CAJ | CAO | sing | 1.40Å | 1.40Å | Aromatic |
| CAJ | CAK | doub | 1.41Å | 1.39Å | Aromatic |
| CAO | OAP | sing | 1.36Å | 1.37Å | |
| CAO | CAN | doub | 1.38Å | 1.38Å | Aromatic |
| CAN | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | CAK | sing | 1.39Å | 1.38Å | Aromatic |
| CAK | CAQ | sing | 1.47Å | 1.42Å | |
| CAQ | OAR | doub | 1.22Å | 1.25Å | |
| CAQ | NAS | sing | 1.35Å | 1.37Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| NAS | HAS | sing | 0.97Å | 1.00Å | |
| OAP | HAP | sing | 0.97Å | 0.95Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAD | CAE | 120.9° | 119.8° |
| CAD | CAC | CAB | 120.5° | 120.1° |
| CAC | CAD | HAD | 119.5° | 120.1° |
| CAD | CAC | HAC | 119.8° | 119.9° |
| CAD | CAE | CAF | 117.5° | 119.7° |
| CAD | CAE | CAH | 122.2° | 120.1° |
| CAE | CAD | HAD | 119.5° | 120.1° |
| CAC | CAB | CAA | 120.7° | 119.8° |
| CAC | CAB | CAG | 119.0° | 120.3° |
| CAB | CAC | HAC | 119.7° | 120.0° |
| CAA | CAB | CAG | 120.3° | 119.9° |
| CAB | CAA | HAA1 | 109.5° | 109.5° |
| CAB | CAA | HAA2 | 109.5° | 109.4° |
| CAB | CAA | HAA3 | 109.5° | 109.5° |
| CAB | CAG | CAF | 121.0° | 120.1° |
| CAB | CAG | HAG | 119.5° | 120.0° |
| CAG | CAF | CAE | 121.0° | 119.9° |
| CAF | CAG | HAG | 119.5° | 119.9° |
| CAG | CAF | HAF | 119.5° | 120.1° |
| CAF | CAE | CAH | 120.1° | 120.1° |
| CAE | CAF | HAF | 119.5° | 120.1° |
| CAE | CAH | NAI | 121.7° | 118.4° |
| CAE | CAH | NAS | 118.9° | 118.5° |
| NAI | CAH | NAS | 119.3° | 123.1° |
| CAH | NAI | CAJ | 121.8° | 121.6° |
| CAH | NAS | CAQ | 120.6° | 120.4° |
| CAH | NAS | HAS | 119.7° | 119.8° |
| NAI | CAJ | CAO | 120.6° | 121.5° |
| NAI | CAJ | CAK | 120.2° | 119.3° |
| CAO | CAJ | CAK | 119.2° | 119.2° |
| CAJ | CAO | OAP | 117.4° | 120.2° |
| CAJ | CAO | CAN | 121.3° | 119.6° |
| CAJ | CAK | CAL | 119.5° | 120.1° |
| CAJ | CAK | CAQ | 119.8° | 118.1° |
| OAP | CAO | CAN | 121.4° | 120.2° |
| CAO | OAP | HAP | 109.5° | 114.0° |
| CAO | CAN | CAM | 119.6° | 120.7° |
| CAO | CAN | HAN | 120.2° | 119.6° |
| CAN | CAM | CAL | 119.5° | 120.7° |
| CAM | CAN | HAN | 120.2° | 119.7° |
| CAN | CAM | HAM | 120.3° | 119.7° |
| CAM | CAL | CAK | 120.9° | 119.7° |
| CAL | CAM | HAM | 120.2° | 119.6° |
| CAM | CAL | HAL | 119.5° | 120.2° |
| CAL | CAK | CAQ | 120.7° | 121.8° |
| CAK | CAL | HAL | 119.6° | 120.2° |
| CAK | CAQ | OAR | 123.5° | 121.3° |
| CAK | CAQ | NAS | 118.2° | 117.5° |
| OAR | CAQ | NAS | 118.4° | 121.2° |
| CAQ | NAS | HAS | 119.7° | 119.8° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAD | CAE | HAD | 180.0° | 179.8° |
| CAD | CAC | CAB | HAC | 180.0° | 179.9° |
| CAD | CAC | CAB | CAA | 179.8° | 180.0° |
| CAD | CAC | CAB | CAG | 0.7° | 0.0° |
| CAC | CAD | CAE | CAF | 3.2° | 0.1° |
| CAC | CAD | CAE | CAH | 178.5° | 180.0° |
| CAE | CAD | CAC | CAB | 1.3° | 0.1° |
| CAD | CAE | CAF | CAG | 3.2° | 0.0° |
| CAD | CAE | CAF | CAH | 175.5° | 180.0° |
| CAD | CAE | CAH | NAI | 8.6° | 0.1° |
| CAD | CAE | CAH | NAS | 168.9° | 179.8° |
| CAE | CAD | CAC | HAC | 178.7° | 180.0° |
| CAD | CAE | CAF | HAF | 176.8° | 179.9° |
| CAC | CAB | CAA | CAG | 179.1° | 180.0° |
| CAC | CAB | CAG | CAF | 0.6° | 0.0° |
| CAB | CAC | CAD | HAD | 178.7° | 179.7° |
| CAC | CAB | CAA | HAA1 | 89.5° | 90.0° |
| CAC | CAB | CAA | HAA2 | 150.4° | 150.0° |
| CAC | CAB | CAA | HAA3 | 30.5° | 30.0° |
| CAC | CAB | CAG | HAG | 179.3° | 180.0° |
| CAA | CAB | CAG | CAF | 179.7° | 180.0° |
| CAA | CAB | CAC | HAC | 0.2° | 0.0° |
| CAB | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| CAB | CAA | HAA1 | HAA3 | 120.0° | 120.1° |
| CAB | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| CAA | CAB | CAG | HAG | 0.2° | 0.0° |
| CAB | CAG | CAF | HAG | 180.0° | 180.0° |
| CAB | CAG | CAF | CAE | 1.3° | 0.0° |
| CAG | CAB | CAC | HAC | 179.3° | 180.0° |
| CAG | CAB | CAA | HAA1 | 89.6° | 90.0° |
| CAG | CAB | CAA | HAA2 | 30.5° | 30.0° |
| CAG | CAB | CAA | HAA3 | 150.4° | 150.0° |
| CAB | CAG | CAF | HAF | 178.7° | 180.0° |
| CAG | CAF | CAE | HAF | 180.0° | 180.0° |
| CAG | CAF | CAE | CAH | 178.7° | 180.0° |
| CAF | CAE | CAH | NAI | 166.6° | 180.0° |
| CAF | CAE | CAH | NAS | 15.9° | 0.2° |
| CAF | CAE | CAD | HAD | 176.8° | 179.7° |
| CAE | CAF | CAG | HAG | 178.7° | 180.0° |
| CAE | CAH | NAI | NAS | 177.5° | 179.7° |
| CAE | CAH | NAI | CAJ | 178.2° | 180.0° |
| CAE | CAH | NAS | CAQ | 179.5° | 179.7° |
| CAH | CAE | CAD | HAD | 1.5° | 0.2° |
| CAH | CAE | CAF | HAF | 1.3° | 0.0° |
| CAE | CAH | NAS | HAS | 0.5° | 0.0° |
| CAH | NAI | CAJ | CAO | 178.7° | 179.9° |
| CAH | NAI | CAJ | CAK | 1.4° | 0.0° |
| NAI | CAH | NAS | CAQ | 2.9° | 0.6° |
| NAI | CAH | NAS | HAS | 177.1° | 179.7° |
| NAS | CAH | NAI | CAJ | 4.3° | 0.3° |
| CAH | NAS | CAQ | CAK | 1.2° | 0.5° |
| CAH | NAS | CAQ | OAR | 179.3° | 179.8° |
| CAH | NAS | CAQ | HAS | 180.0° | 179.8° |
| NAI | CAJ | CAO | CAK | 179.9° | 179.9° |
| NAI | CAJ | CAO | OAP | 0.2° | 0.1° |
| NAI | CAJ | CAO | CAN | 178.9° | 180.0° |
| NAI | CAJ | CAK | CAL | 179.1° | 180.0° |
| NAI | CAJ | CAK | CAQ | 2.8° | 0.0° |
| CAJ | CAO | OAP | CAN | 179.1° | 179.9° |
| CAJ | CAO | CAN | CAM | 0.3° | 0.0° |
| CAO | CAJ | CAK | CAL | 1.0° | 0.1° |
| CAO | CAJ | CAK | CAQ | 177.1° | 179.9° |
| CAJ | CAO | OAP | HAP | 180.0° | 89.9° |
| CAJ | CAO | CAN | HAN | 179.7° | 180.0° |
| CAK | CAJ | CAO | OAP | 179.8° | 180.0° |
| CAK | CAJ | CAO | CAN | 1.2° | 0.1° |
| CAJ | CAK | CAL | CAM | 0.7° | 0.1° |
| CAJ | CAK | CAL | CAQ | 178.0° | 180.0° |
| CAJ | CAK | CAQ | OAR | 176.5° | 179.9° |
| CAJ | CAK | CAQ | NAS | 4.1° | 0.2° |
| CAJ | CAK | CAL | HAL | 179.3° | 180.0° |
| OAP | CAO | CAN | CAM | 178.7° | 180.0° |
| OAP | CAO | CAN | HAN | 1.3° | 0.1° |
| CAO | CAN | CAM | HAN | 180.0° | 180.0° |
| CAO | CAN | CAM | CAL | 2.0° | 0.0° |
| CAN | CAO | OAP | HAP | 0.9° | 90.0° |
| CAO | CAN | CAM | HAM | 178.0° | 180.0° |
| CAN | CAM | CAL | HAM | 180.0° | 180.0° |
| CAN | CAM | CAL | CAK | 2.2° | 0.0° |
| CAN | CAM | CAL | HAL | 177.8° | 180.0° |
| CAM | CAL | CAK | HAL | 180.0° | 180.0° |
| CAM | CAL | CAK | CAQ | 178.7° | 180.0° |
| CAL | CAM | CAN | HAN | 178.1° | 180.0° |
| CAL | CAK | CAQ | OAR | 1.4° | 0.0° |
| CAL | CAK | CAQ | NAS | 177.9° | 179.7° |
| CAK | CAL | CAM | HAM | 177.8° | 180.0° |
| CAK | CAQ | OAR | NAS | 179.4° | 179.7° |
| CAK | CAQ | NAS | HAS | 178.8° | 179.7° |
| CAQ | CAK | CAL | HAL | 1.3° | 0.0° |
| OAR | CAQ | NAS | HAS | 0.6° | 0.0° |
| HAD | CAD | CAC | HAC | 1.3° | 0.2° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAG | CAG | CAF | HAF | 1.3° | 0.1° |
| HAN | CAN | CAM | HAM | 2.0° | 0.0° |
| HAM | CAM | CAL | HAL | 2.2° | 0.0° |
