TO2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAN | sing | 1.43Å | 1.43Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | OAO | sing | 1.43Å | 1.43Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| OAP | CAC | sing | 1.43Å | 1.43Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAC | HACA | sing | 1.09Å | 1.10Å | |
| CAC | HACB | sing | 1.09Å | 1.10Å | |
| CAM | OAD | sing | 1.43Å | 1.43Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| CAW | OAE | sing | 1.43Å | 1.44Å | |
| OAE | HOAE | sing | 0.97Å | 0.95Å | |
| CAF | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | CAT | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAR | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAU | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | CAX | sing | 1.53Å | 1.52Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAS | OAN | sing | 1.36Å | 1.37Å | |
| CAT | OAO | sing | 1.36Å | 1.37Å | |
| CAU | OAP | sing | 1.36Å | 1.37Å | |
| CAV | OAQ | sing | 1.36Å | 1.38Å | |
| OAQ | CAX | sing | 1.43Å | 1.43Å | |
| CAW | CAR | sing | 1.51Å | 1.49Å | |
| CAS | CAV | doub | 1.39Å | 1.40Å | Aromatic |
| CAT | CAU | sing | 1.39Å | 1.39Å | Aromatic |
| CAX | CAW | sing | 1.53Å | 1.53Å | |
| CAW | HAW | sing | 1.09Å | 1.10Å | |
| CAX | HAX | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAN | CAA | HAA | 109.5° | 109.5° |
| OAN | CAA | HAAA | 109.5° | 109.5° |
| OAN | CAA | HAAB | 109.5° | 109.5° |
| CAA | OAN | CAS | 119.5° | 117.0° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.4° |
| OAO | CAB | HAB | 109.5° | 109.4° |
| OAO | CAB | HABA | 109.5° | 109.6° |
| OAO | CAB | HABB | 109.5° | 109.5° |
| CAB | OAO | CAT | 121.0° | 117.0° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.4° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| OAP | CAC | HAC | 109.5° | 109.5° |
| OAP | CAC | HACA | 109.5° | 109.5° |
| OAP | CAC | HACB | 109.5° | 109.5° |
| CAC | OAP | CAU | 121.3° | 117.0° |
| HAC | CAC | HACA | 109.4° | 109.5° |
| HAC | CAC | HACB | 109.4° | 109.5° |
| HACA | CAC | HACB | 109.5° | 109.4° |
| CAM | OAD | HOAD | 109.5° | 114.0° |
| OAD | CAM | CAX | 109.7° | 109.5° |
| OAD | CAM | HAM | 109.4° | 109.5° |
| OAD | CAM | HAMA | 109.4° | 109.5° |
| CAW | OAE | HOAE | 109.5° | 114.0° |
| OAE | CAW | CAR | 110.5° | 109.5° |
| OAE | CAW | CAX | 110.3° | 109.5° |
| OAE | CAW | HAW | 108.9° | 109.4° |
| CAH | CAF | CAG | 119.5° | 120.1° |
| CAH | CAF | HAF | 120.2° | 119.9° |
| CAF | CAH | CAS | 120.7° | 120.0° |
| CAF | CAH | HAH | 119.6° | 120.0° |
| CAG | CAF | HAF | 120.3° | 119.9° |
| CAF | CAG | CAI | 119.8° | 120.2° |
| CAF | CAG | HAG | 120.1° | 119.9° |
| CAI | CAG | HAG | 120.1° | 119.9° |
| CAG | CAI | CAV | 121.3° | 119.9° |
| CAG | CAI | HAI | 119.4° | 120.0° |
| CAS | CAH | HAH | 119.6° | 120.0° |
| CAH | CAS | OAN | 117.2° | 120.1° |
| CAH | CAS | CAV | 119.9° | 119.8° |
| CAV | CAI | HAI | 119.4° | 120.1° |
| CAI | CAV | OAQ | 116.7° | 120.0° |
| CAI | CAV | CAS | 118.8° | 119.9° |
| CAR | CAJ | CAK | 120.2° | 120.2° |
| CAR | CAJ | HAJ | 119.9° | 119.9° |
| CAJ | CAR | CAL | 119.2° | 120.1° |
| CAJ | CAR | CAW | 121.3° | 119.9° |
| CAK | CAJ | HAJ | 119.9° | 119.9° |
| CAJ | CAK | CAT | 120.3° | 120.0° |
| CAJ | CAK | HAK | 119.8° | 120.0° |
| CAT | CAK | HAK | 119.8° | 120.0° |
| CAK | CAT | OAO | 119.8° | 120.1° |
| CAK | CAT | CAU | 119.8° | 119.9° |
| CAR | CAL | CAU | 120.7° | 120.0° |
| CAR | CAL | HAL | 119.7° | 120.0° |
| CAL | CAR | CAW | 119.5° | 120.0° |
| CAU | CAL | HAL | 119.6° | 120.0° |
| CAL | CAU | OAP | 120.3° | 120.1° |
| CAL | CAU | CAT | 119.8° | 119.9° |
| CAX | CAM | HAM | 109.4° | 109.5° |
| CAX | CAM | HAMA | 109.4° | 109.4° |
| CAM | CAX | OAQ | 109.2° | 109.5° |
| CAM | CAX | CAW | 110.3° | 109.5° |
| CAM | CAX | HAX | 109.4° | 109.5° |
| HAM | CAM | HAMA | 109.5° | 109.5° |
| OAN | CAS | CAV | 122.8° | 120.1° |
| OAO | CAT | CAU | 120.4° | 120.1° |
| OAP | CAU | CAT | 119.9° | 120.1° |
| CAV | OAQ | CAX | 125.5° | 117.0° |
| OAQ | CAV | CAS | 124.5° | 120.1° |
| OAQ | CAX | CAW | 110.4° | 109.4° |
| OAQ | CAX | HAX | 109.3° | 109.4° |
| CAR | CAW | CAX | 111.4° | 109.5° |
| CAR | CAW | HAW | 107.7° | 109.5° |
| CAX | CAW | HAW | 107.9° | 109.5° |
| CAW | CAX | HAX | 108.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAN | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAN | CAA | HAA | HAAB | 120.0° | 120.0° |
| OAN | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | OAN | CAS | CAH | 7.3° | 0.0° |
| CAA | OAN | CAS | CAV | 172.8° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | OAN | CAS | 180.0° | 60.0° |
| HAAA | CAA | OAN | CAS | 60.0° | 180.0° |
| HAAB | CAA | OAN | CAS | 60.0° | 60.0° |
| OAO | CAB | HAB | HABA | 120.0° | 120.1° |
| OAO | CAB | HAB | HABB | 120.0° | 120.0° |
| OAO | CAB | HABA | HABB | 120.0° | 120.1° |
| CAB | OAO | CAT | CAK | 115.5° | 0.1° |
| CAB | OAO | CAT | CAU | 65.1° | 179.9° |
| HAB | CAB | HABA | HABB | 120.0° | 119.9° |
| HAB | CAB | OAO | CAT | 180.0° | 60.1° |
| HABA | CAB | OAO | CAT | 60.0° | 59.9° |
| HABB | CAB | OAO | CAT | 60.0° | 180.0° |
| OAP | CAC | HAC | HACA | 120.0° | 120.1° |
| OAP | CAC | HAC | HACB | 120.0° | 120.0° |
| OAP | CAC | HACA | HACB | 120.0° | 120.0° |
| CAC | OAP | CAU | CAL | 7.6° | 0.1° |
| CAC | OAP | CAU | CAT | 172.2° | 180.0° |
| HAC | CAC | HACA | HACB | 119.9° | 120.0° |
| HAC | CAC | OAP | CAU | 180.0° | 180.0° |
| HACA | CAC | OAP | CAU | 60.0° | 59.9° |
| HACB | CAC | OAP | CAU | 60.0° | 60.1° |
| OAD | CAM | CAX | HAM | 120.0° | 120.0° |
| OAD | CAM | CAX | HAMA | 120.0° | 120.0° |
| OAD | CAM | HAM | HAMA | 119.9° | 120.0° |
| OAD | CAM | CAX | OAQ | 170.3° | 65.0° |
| OAD | CAM | CAX | CAW | 68.2° | 55.0° |
| OAD | CAM | CAX | HAX | 50.7° | 175.0° |
| HOAD | OAD | CAM | CAX | 180.0° | 180.0° |
| HOAD | OAD | CAM | HAM | 60.0° | 59.9° |
| HOAD | OAD | CAM | HAMA | 60.0° | 60.0° |
| OAE | CAW | CAR | CAJ | 69.5° | 35.0° |
| OAE | CAW | CAR | CAL | 110.2° | 145.0° |
| OAE | CAW | CAX | CAM | 172.6° | 60.0° |
| OAE | CAW | CAX | OAQ | 66.7° | 180.0° |
| OAE | CAW | CAR | CAX | 123.1° | 120.0° |
| OAE | CAW | CAR | HAW | 118.8° | 119.9° |
| OAE | CAW | CAX | HAW | 118.8° | 119.9° |
| OAE | CAW | CAX | HAX | 52.9° | 60.1° |
| HOAE | OAE | CAW | CAR | 180.0° | 60.0° |
| HOAE | OAE | CAW | CAX | 56.3° | 60.0° |
| HOAE | OAE | CAW | HAW | 61.9° | 180.0° |
| CAH | CAF | CAG | HAF | 180.0° | 179.6° |
| CAH | CAF | CAG | CAI | 0.1° | 0.0° |
| CAH | CAF | CAG | HAG | 179.9° | 180.0° |
| CAF | CAH | CAS | HAH | 180.0° | 180.0° |
| CAF | CAH | CAS | OAN | 180.0° | 180.0° |
| CAF | CAH | CAS | CAV | 0.0° | 0.0° |
| CAF | CAG | CAI | HAG | 180.0° | 180.0° |
| CAG | CAF | CAH | CAS | 0.0° | 0.0° |
| CAG | CAF | CAH | HAH | 180.0° | 180.0° |
| CAF | CAG | CAI | CAV | 0.1° | 0.0° |
| CAF | CAG | CAI | HAI | 180.0° | 180.0° |
| HAF | CAF | CAG | CAI | 180.0° | 179.7° |
| HAF | CAF | CAG | HAG | 0.0° | 0.4° |
| HAF | CAF | CAH | CAS | 180.0° | 179.7° |
| HAF | CAF | CAH | HAH | 0.0° | 0.3° |
| CAG | CAI | CAV | HAI | 180.0° | 180.0° |
| CAG | CAI | CAV | OAQ | 180.0° | 180.0° |
| CAG | CAI | CAV | CAS | 0.0° | 0.0° |
| HAG | CAG | CAI | CAV | 179.9° | 180.0° |
| HAG | CAG | CAI | HAI | 0.0° | 0.0° |
| CAH | CAS | CAV | CAI | 0.0° | 0.0° |
| CAH | CAS | OAN | CAV | 180.0° | 180.0° |
| CAH | CAS | CAV | OAQ | 180.0° | 180.0° |
| HAH | CAH | CAS | OAN | 0.0° | 0.0° |
| HAH | CAH | CAS | CAV | 180.0° | 180.0° |
| CAI | CAV | CAS | OAN | 180.0° | 180.0° |
| CAI | CAV | OAQ | CAS | 180.0° | 180.0° |
| CAI | CAV | OAQ | CAX | 178.2° | 5.5° |
| HAI | CAI | CAV | OAQ | 0.0° | 0.0° |
| HAI | CAI | CAV | CAS | 180.0° | 180.0° |
| CAR | CAJ | CAK | HAJ | 180.0° | 179.8° |
| CAR | CAJ | CAK | CAT | 0.1° | 0.0° |
| CAR | CAJ | CAK | HAK | 179.9° | 180.0° |
| CAJ | CAR | CAL | CAW | 179.8° | 180.0° |
| CAJ | CAR | CAL | CAU | 0.3° | 0.1° |
| CAJ | CAR | CAL | HAL | 179.7° | 180.0° |
| CAJ | CAR | CAW | CAX | 53.5° | 85.0° |
| CAJ | CAR | CAW | HAW | 171.7° | 155.0° |
| CAJ | CAK | CAT | HAK | 180.0° | 180.0° |
| CAK | CAJ | CAR | CAL | 0.4° | 0.0° |
| CAJ | CAK | CAT | OAO | 179.6° | 180.0° |
| CAK | CAJ | CAR | CAW | 179.9° | 180.0° |
| CAJ | CAK | CAT | CAU | 0.2° | 0.0° |
| HAJ | CAJ | CAK | CAT | 179.9° | 179.7° |
| HAJ | CAJ | CAK | HAK | 0.1° | 0.2° |
| HAJ | CAJ | CAR | CAL | 179.6° | 179.8° |
| HAJ | CAJ | CAR | CAW | 0.1° | 0.3° |
| CAK | CAT | CAU | CAL | 0.2° | 0.1° |
| CAK | CAT | OAO | CAU | 179.4° | 180.0° |
| CAK | CAT | CAU | OAP | 179.9° | 179.9° |
| HAK | CAK | CAT | OAO | 0.4° | 0.0° |
| HAK | CAK | CAT | CAU | 179.8° | 180.0° |
| CAR | CAL | CAU | HAL | 180.0° | 179.9° |
| CAR | CAL | CAU | OAP | 179.8° | 180.0° |
| CAR | CAL | CAU | CAT | 0.0° | 0.1° |
| CAL | CAR | CAW | CAX | 126.7° | 95.0° |
| CAL | CAR | CAW | HAW | 8.6° | 25.1° |
| CAL | CAU | CAT | OAO | 179.7° | 179.9° |
| CAL | CAU | OAP | CAT | 179.8° | 179.9° |
| CAU | CAL | CAR | CAW | 179.9° | 180.0° |
| HAL | CAL | CAU | OAP | 0.1° | 0.1° |
| HAL | CAL | CAR | CAW | 0.0° | 0.1° |
| HAL | CAL | CAU | CAT | 180.0° | 180.0° |
| CAX | CAM | HAM | HAMA | 119.9° | 120.0° |
| CAM | CAX | OAQ | CAV | 107.3° | 84.9° |
| CAM | CAX | OAQ | CAW | 121.4° | 120.0° |
| CAM | CAX | OAQ | HAX | 119.7° | 120.0° |
| CAM | CAX | CAW | CAR | 64.2° | 180.0° |
| CAM | CAX | CAW | HAX | 119.7° | 120.1° |
| CAM | CAX | CAW | HAW | 53.8° | 59.9° |
| HAM | CAM | CAX | OAQ | 69.7° | 55.0° |
| HAM | CAM | CAX | CAW | 51.8° | 175.0° |
| HAM | CAM | CAX | HAX | 170.7° | 65.0° |
| HAMA | CAM | CAX | OAQ | 50.3° | 175.0° |
| HAMA | CAM | CAX | CAW | 171.8° | 65.0° |
| HAMA | CAM | CAX | HAX | 69.3° | 55.0° |
| OAN | CAS | CAV | OAQ | 0.0° | 0.0° |
| OAO | CAT | CAU | OAP | 0.5° | 0.0° |
| CAV | OAQ | CAX | CAW | 131.2° | 155.1° |
| CAV | OAQ | CAX | HAX | 12.3° | 35.2° |
| OAQ | CAX | CAW | CAR | 56.5° | 59.9° |
| CAX | OAQ | CAV | CAS | 1.9° | 174.5° |
| OAQ | CAX | CAW | HAX | 119.6° | 119.9° |
| OAQ | CAX | CAW | HAW | 174.5° | 60.1° |
| CAR | CAW | CAX | HAW | 118.0° | 120.0° |
| CAR | CAW | CAX | HAX | 176.1° | 60.0° |
| HAW | CAW | CAX | HAX | 65.9° | NaN° |
