XV1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAB | sing | 1.51Å | 1.53Å | |
| CAA | CAC | doub | 1.37Å | 1.39Å | Aromatic |
| CAA | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAB | CAD | sing | 1.51Å | 1.53Å | |
| CAC | CAE | sing | 1.41Å | 1.39Å | Aromatic |
| CAC | OAK | sing | 1.36Å | 1.36Å | |
| CAD | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | NAG | doub | 1.34Å | 1.34Å | Aromatic |
| CAE | CAI | sing | 1.42Å | 1.39Å | Aromatic |
| CAF | CAJ | doub | 1.36Å | 1.39Å | Aromatic |
| NAG | CAM | sing | 1.31Å | 1.32Å | Aromatic |
| CAH | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAJ | sing | 1.40Å | 1.39Å | Aromatic |
| CAI | CAO | doub | 1.41Å | 1.39Å | Aromatic |
| CAL | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | FAS | sing | 1.35Å | 1.35Å | |
| CAM | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
| CAN | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAQ | sing | 1.37Å | 1.39Å | Aromatic |
| CAP | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| OAK | HOAK | sing | 0.97Å | 0.95Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAR | HAR | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAA | CAC | 119.5° | 119.5° |
| CAB | CAA | CAF | 120.7° | 119.5° |
| CAA | CAB | CAD | 110.8° | 109.5° |
| CAA | CAB | HAB | 109.0° | 109.5° |
| CAA | CAB | HABA | 109.0° | 109.5° |
| CAC | CAA | CAF | 119.9° | 121.0° |
| CAA | CAC | CAE | 120.1° | 119.7° |
| CAA | CAC | OAK | 120.1° | 120.1° |
| CAA | CAF | CAJ | 120.2° | 121.0° |
| CAA | CAF | HAF | 119.9° | 119.5° |
| CAB | CAD | CAH | 120.3° | 120.0° |
| CAB | CAD | CAL | 119.9° | 120.0° |
| CAD | CAB | HAB | 109.1° | 109.5° |
| CAD | CAB | HABA | 109.1° | 109.4° |
| CAE | CAC | OAK | 119.8° | 120.2° |
| CAC | CAE | NAG | 120.1° | 121.1° |
| CAC | CAE | CAI | 119.8° | 119.0° |
| CAC | OAK | HOAK | 109.5° | 114.0° |
| CAH | CAD | CAL | 119.8° | 120.0° |
| CAD | CAH | CAN | 120.1° | 120.0° |
| CAD | CAH | HAH | 119.9° | 120.0° |
| CAD | CAL | CAP | 120.1° | 120.0° |
| CAD | CAL | FAS | 120.1° | 120.0° |
| NAG | CAE | CAI | 120.1° | 119.9° |
| CAE | NAG | CAM | 122.1° | 121.3° |
| CAE | CAI | CAJ | 120.3° | 119.6° |
| CAE | CAI | CAO | 119.1° | 119.0° |
| CAF | CAJ | CAI | 119.7° | 119.7° |
| CAJ | CAF | HAF | 119.9° | 119.5° |
| CAF | CAJ | HAJ | 120.1° | 120.2° |
| NAG | CAM | CAQ | 120.6° | 121.7° |
| NAG | CAM | HAM | 119.7° | 119.1° |
| CAH | CAN | CAR | 120.1° | 120.0° |
| CAN | CAH | HAH | 120.0° | 120.0° |
| CAH | CAN | HAN | 119.9° | 120.0° |
| CAJ | CAI | CAO | 120.7° | 121.4° |
| CAI | CAJ | HAJ | 120.1° | 120.1° |
| CAI | CAO | CAQ | 119.1° | 118.1° |
| CAI | CAO | HAO | 120.5° | 120.9° |
| CAP | CAL | FAS | 119.8° | 120.0° |
| CAL | CAP | CAR | 120.1° | 120.0° |
| CAL | CAP | HAP | 119.9° | 120.1° |
| CAM | CAQ | CAO | 119.1° | 119.9° |
| CAQ | CAM | HAM | 119.7° | 119.1° |
| CAM | CAQ | HAQ | 120.4° | 120.1° |
| CAN | CAR | CAP | 119.8° | 120.0° |
| CAR | CAN | HAN | 120.0° | 119.9° |
| CAN | CAR | HAR | 120.1° | 120.0° |
| CAQ | CAO | HAO | 120.5° | 121.0° |
| CAO | CAQ | HAQ | 120.5° | 120.0° |
| CAR | CAP | HAP | 120.0° | 120.0° |
| CAP | CAR | HAR | 120.1° | 120.0° |
| HAB | CAB | HABA | 109.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAA | CAC | CAF | 180.0° | 179.7° |
| CAA | CAB | CAD | HAB | 120.0° | 120.0° |
| CAA | CAB | CAD | HABA | 120.0° | 120.0° |
| CAB | CAA | CAC | CAE | 179.9° | 180.0° |
| CAB | CAA | CAC | OAK | 0.0° | 0.1° |
| CAA | CAB | CAD | CAH | 88.9° | 100.1° |
| CAA | CAB | CAD | CAL | 89.4° | 80.3° |
| CAB | CAA | CAF | CAJ | 179.8° | 180.0° |
| CAA | CAB | HAB | HABA | 119.5° | 120.0° |
| CAB | CAA | CAF | HAF | 0.2° | 0.0° |
| CAC | CAA | CAB | CAD | 129.6° | 85.0° |
| CAA | CAC | CAE | OAK | 179.8° | 179.9° |
| CAA | CAC | CAE | NAG | 179.9° | 180.0° |
| CAA | CAC | CAE | CAI | 0.1° | 0.0° |
| CAC | CAA | CAF | CAJ | 0.2° | 0.3° |
| CAC | CAA | CAB | HAB | 9.6° | 155.0° |
| CAC | CAA | CAB | HABA | 110.4° | 35.0° |
| CAC | CAA | CAF | HAF | 179.8° | 179.7° |
| CAA | CAC | OAK | HOAK | 180.0° | 90.1° |
| CAF | CAA | CAB | CAD | 50.4° | 95.3° |
| CAF | CAA | CAC | CAE | 0.1° | 0.3° |
| CAF | CAA | CAC | OAK | 179.9° | 179.8° |
| CAA | CAF | CAJ | HAF | 180.0° | 180.0° |
| CAA | CAF | CAJ | CAI | 0.1° | 0.0° |
| CAF | CAA | CAB | HAB | 170.4° | 24.7° |
| CAF | CAA | CAB | HABA | 69.6° | 144.7° |
| CAA | CAF | CAJ | HAJ | 179.9° | 180.0° |
| CAB | CAD | CAH | CAL | 178.3° | 179.7° |
| CAB | CAD | CAH | CAN | 178.2° | 180.0° |
| CAB | CAD | CAL | CAP | 178.3° | 180.0° |
| CAB | CAD | CAL | FAS | 1.3° | 0.0° |
| CAD | CAB | HAB | HABA | 119.5° | 120.0° |
| CAB | CAD | CAH | HAH | 1.8° | 0.1° |
| CAC | CAE | NAG | CAI | 179.8° | 180.0° |
| CAC | CAE | NAG | CAM | 179.6° | 180.0° |
| CAC | CAE | CAI | CAJ | 0.2° | 0.3° |
| CAC | CAE | CAI | CAO | 179.8° | 180.0° |
| CAE | CAC | OAK | HOAK | 0.2° | 90.0° |
| OAK | CAC | CAE | NAG | 0.0° | 0.1° |
| OAK | CAC | CAE | CAI | 179.8° | 180.0° |
| CAD | CAH | CAN | HAH | 180.0° | 179.9° |
| CAH | CAD | CAL | CAP | 0.1° | 0.3° |
| CAH | CAD | CAL | FAS | 179.7° | 179.7° |
| CAD | CAH | CAN | CAR | 0.1° | 0.1° |
| CAH | CAD | CAB | HAB | 151.1° | 20.0° |
| CAH | CAD | CAB | HABA | 31.1° | 140.0° |
| CAD | CAH | CAN | HAN | 179.9° | 179.9° |
| CAL | CAD | CAH | CAN | 0.1° | 0.4° |
| CAD | CAL | CAP | FAS | 179.6° | 180.0° |
| CAD | CAL | CAP | CAR | 0.0° | 0.0° |
| CAL | CAD | CAB | HAB | 30.6° | 159.7° |
| CAL | CAD | CAB | HABA | 150.6° | 39.7° |
| CAL | CAD | CAH | HAH | 179.9° | 179.8° |
| CAD | CAL | CAP | HAP | 180.0° | 180.0° |
| NAG | CAE | CAI | CAJ | 180.0° | 179.7° |
| NAG | CAE | CAI | CAO | 0.0° | 0.0° |
| CAE | NAG | CAM | CAQ | 0.2° | 0.0° |
| CAE | NAG | CAM | HAM | 179.8° | 180.0° |
| CAE | CAI | CAJ | CAF | 0.1° | 0.3° |
| CAI | CAE | NAG | CAM | 0.2° | 0.0° |
| CAE | CAI | CAJ | CAO | 179.9° | 179.7° |
| CAE | CAI | CAO | CAQ | 0.1° | 0.0° |
| CAE | CAI | CAJ | HAJ | 179.9° | 179.8° |
| CAE | CAI | CAO | HAO | 179.9° | 180.0° |
| CAF | CAJ | CAI | HAJ | 180.0° | 180.0° |
| CAF | CAJ | CAI | CAO | 179.9° | 180.0° |
| NAG | CAM | CAQ | HAM | 180.0° | 180.0° |
| NAG | CAM | CAQ | CAO | 0.1° | 0.0° |
| NAG | CAM | CAQ | HAQ | 179.9° | 180.0° |
| CAH | CAN | CAR | HAN | 180.0° | 180.0° |
| CAH | CAN | CAR | CAP | 0.0° | 0.2° |
| CAH | CAN | CAR | HAR | 179.9° | 180.0° |
| CAJ | CAI | CAO | CAQ | 179.8° | 179.7° |
| CAI | CAJ | CAF | HAF | 179.9° | 180.0° |
| CAJ | CAI | CAO | HAO | 0.1° | 0.3° |
| CAI | CAO | CAQ | CAM | 0.1° | 0.0° |
| CAI | CAO | CAQ | HAO | 180.0° | 180.0° |
| CAO | CAI | CAJ | HAJ | 0.2° | 0.1° |
| CAI | CAO | CAQ | HAQ | 179.9° | 180.0° |
| CAL | CAP | CAR | CAN | 0.1° | 0.3° |
| CAL | CAP | CAR | HAP | 180.0° | 180.0° |
| CAL | CAP | CAR | HAR | 179.9° | 179.9° |
| FAS | CAL | CAP | CAR | 179.6° | 180.0° |
| FAS | CAL | CAP | HAP | 0.4° | 0.1° |
| CAM | CAQ | CAO | HAQ | 180.0° | 180.0° |
| CAM | CAQ | CAO | HAO | 179.9° | 180.0° |
| CAN | CAR | CAP | HAR | 180.0° | 179.8° |
| CAR | CAN | CAH | HAH | 179.9° | 180.0° |
| CAN | CAR | CAP | HAP | 179.9° | 179.8° |
| CAO | CAQ | CAM | HAM | 179.9° | 180.0° |
| CAP | CAR | CAN | HAN | 180.0° | 179.8° |
| HAF | CAF | CAJ | HAJ | 0.1° | 0.0° |
| HAH | CAH | CAN | HAN | 0.1° | 0.0° |
| HAM | CAM | CAQ | HAQ | 0.1° | 0.0° |
| HAN | CAN | CAR | HAR | 0.0° | 0.0° |
| HAO | CAO | CAQ | HAQ | 0.1° | 0.0° |
| HAP | CAP | CAR | HAR | 0.1° | 0.1° |
