T3O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAN | CAD | sing | 1.53Å | 1.54Å | |
| CAN | CAP | sing | 1.54Å | 1.54Å | |
| CAN | HAN1 | sing | 1.09Å | 1.10Å | |
| CAN | HAN2 | sing | 1.10Å | 1.10Å | |
| CAD | CAI | sing | 1.51Å | 1.52Å | |
| CAD | CAB | sing | 1.53Å | 1.54Å | |
| CAD | HAD | sing | 1.10Å | 1.10Å | |
| CAI | CAL | sing | 1.51Å | 1.52Å | |
| CAI | CAO | doub | 1.29Å | 1.40Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| CAL | HAL3 | sing | 1.09Å | 1.10Å | |
| CAO | CAM | sing | 1.50Å | 1.39Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAM | CAP | sing | 1.52Å | 1.53Å | |
| CAM | HAM1 | sing | 1.08Å | 1.10Å | |
| CAM | HAM2 | sing | 1.10Å | 1.10Å | |
| CAP | CAK | sing | 1.52Å | 1.53Å | |
| CAP | HAP | sing | 1.10Å | 1.10Å | |
| CAK | CAF | sing | 1.54Å | 1.54Å | |
| CAK | CAQ | sing | 1.54Å | 1.53Å | |
| CAK | OAR | sing | 1.40Å | 1.47Å | |
| CAF | HAF1 | sing | 1.09Å | 1.10Å | |
| CAF | HAF2 | sing | 1.09Å | 1.10Å | |
| CAF | HAF3 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ1 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ2 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ3 | sing | 1.09Å | 1.10Å | |
| OAR | CAB | sing | 1.40Å | 1.47Å | |
| CAB | CAA | sing | 1.51Å | 1.56Å | |
| CAB | HAB | sing | 1.12Å | 1.10Å | |
| CAA | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAH | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAJ | OAS | sing | 1.36Å | 1.37Å | |
| CAJ | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| OAS | HOAS | sing | 0.97Å | 0.95Å | |
| CAG | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAN | CAP | 107.6° | 106.9° |
| CAD | CAN | HAN1 | 110.5° | 111.3° |
| CAD | CAN | HAN2 | 110.1° | 109.7° |
| CAN | CAD | CAI | 106.1° | 109.1° |
| CAN | CAD | CAB | 111.6° | 108.9° |
| CAN | CAD | HAD | 110.1° | 110.6° |
| CAP | CAN | HAN1 | 110.5° | 110.6° |
| CAP | CAN | HAN2 | 110.1° | 109.1° |
| CAN | CAP | CAM | 109.8° | 108.2° |
| CAN | CAP | CAK | 108.8° | 110.2° |
| CAN | CAP | HAP | 110.4° | 107.5° |
| HAN1 | CAN | HAN2 | 108.0° | 109.1° |
| CAI | CAD | CAB | 108.7° | 107.4° |
| CAI | CAD | HAD | 112.9° | 110.1° |
| CAD | CAI | CAL | 118.7° | 118.8° |
| CAD | CAI | CAO | 121.2° | 122.7° |
| CAB | CAD | HAD | 107.5° | 110.7° |
| CAD | CAB | OAR | 105.6° | 113.2° |
| CAD | CAB | CAA | 120.5° | 110.6° |
| CAD | CAB | HAB | 104.3° | 106.5° |
| CAL | CAI | CAO | 120.1° | 118.5° |
| CAI | CAL | HAL1 | 109.5° | 109.5° |
| CAI | CAL | HAL2 | 109.4° | 109.5° |
| CAI | CAL | HAL3 | 109.5° | 109.5° |
| CAI | CAO | CAM | 127.2° | 124.3° |
| CAI | CAO | HAO | 116.4° | 117.9° |
| HAL1 | CAL | HAL2 | 109.5° | 109.4° |
| HAL1 | CAL | HAL3 | 109.5° | 109.5° |
| HAL2 | CAL | HAL3 | 109.5° | 109.4° |
| CAM | CAO | HAO | 116.4° | 117.8° |
| CAO | CAM | CAP | 110.2° | 111.5° |
| CAO | CAM | HAM1 | 109.1° | 110.1° |
| CAO | CAM | HAM2 | 109.2° | 107.3° |
| CAP | CAM | HAM1 | 109.1° | 113.0° |
| CAP | CAM | HAM2 | 109.2° | 107.7° |
| CAM | CAP | CAK | 111.5° | 114.7° |
| CAM | CAP | HAP | 107.7° | 108.0° |
| HAM1 | CAM | HAM2 | 110.0° | 107.0° |
| CAK | CAP | HAP | 108.6° | 108.0° |
| CAP | CAK | CAF | 111.6° | 109.0° |
| CAP | CAK | CAQ | 109.1° | 108.2° |
| CAP | CAK | OAR | 108.7° | 115.7° |
| CAF | CAK | CAQ | 110.4° | 105.5° |
| CAF | CAK | OAR | 109.6° | 107.8° |
| CAK | CAF | HAF1 | 109.5° | 109.5° |
| CAK | CAF | HAF2 | 109.4° | 109.5° |
| CAK | CAF | HAF3 | 109.5° | 109.5° |
| CAQ | CAK | OAR | 107.2° | 110.2° |
| CAK | CAQ | HAQ1 | 109.5° | 109.5° |
| CAK | CAQ | HAQ2 | 109.4° | 109.5° |
| CAK | CAQ | HAQ3 | 109.5° | 109.5° |
| CAK | OAR | CAB | 110.4° | 119.0° |
| HAF1 | CAF | HAF2 | 109.5° | 109.4° |
| HAF1 | CAF | HAF3 | 109.5° | 109.5° |
| HAF2 | CAF | HAF3 | 109.5° | 109.5° |
| HAQ1 | CAQ | HAQ2 | 109.5° | 109.5° |
| HAQ1 | CAQ | HAQ3 | 109.4° | 109.4° |
| HAQ2 | CAQ | HAQ3 | 109.5° | 109.4° |
| OAR | CAB | CAA | 108.6° | 113.4° |
| OAR | CAB | HAB | 117.3° | 107.0° |
| CAA | CAB | HAB | 101.1° | 105.5° |
| CAB | CAA | CAC | 118.7° | 119.9° |
| CAB | CAA | CAE | 122.5° | 120.0° |
| CAC | CAA | CAE | 118.9° | 120.2° |
| CAA | CAC | CAH | 121.0° | 120.0° |
| CAA | CAC | HAC | 119.5° | 120.0° |
| CAA | CAE | CAG | 120.2° | 120.0° |
| CAA | CAE | HAE | 119.9° | 120.0° |
| CAH | CAC | HAC | 119.5° | 120.0° |
| CAC | CAH | CAJ | 120.2° | 120.0° |
| CAC | CAH | HAH | 119.9° | 120.0° |
| CAJ | CAH | HAH | 119.9° | 120.1° |
| CAH | CAJ | OAS | 119.2° | 120.0° |
| CAH | CAJ | CAG | 119.3° | 119.9° |
| OAS | CAJ | CAG | 121.5° | 120.1° |
| CAJ | OAS | HOAS | 109.5° | 106.8° |
| CAJ | CAG | CAE | 120.5° | 120.0° |
| CAJ | CAG | HAG | 119.8° | 120.0° |
| CAE | CAG | HAG | 119.8° | 120.0° |
| CAG | CAE | HAE | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAN | CAP | HAN1 | 120.7° | 121.4° |
| CAD | CAN | CAP | HAN2 | 120.0° | 118.6° |
| CAD | CAN | HAN1 | HAN2 | 120.5° | 121.3° |
| CAN | CAD | CAI | CAB | 120.2° | 117.8° |
| CAN | CAD | CAI | HAD | 120.6° | 121.6° |
| CAN | CAD | CAB | HAD | 120.8° | 121.8° |
| CAN | CAD | CAI | CAL | 156.0° | 156.8° |
| CAN | CAD | CAI | CAO | 23.8° | 23.7° |
| CAD | CAN | CAP | CAM | 70.7° | 68.7° |
| CAD | CAN | CAP | CAK | 51.5° | 57.5° |
| CAD | CAN | CAP | HAP | 170.7° | 174.9° |
| CAN | CAD | CAB | OAR | 5.7° | 54.5° |
| CAN | CAD | CAB | CAA | 117.7° | 74.1° |
| CAN | CAD | CAB | HAB | 129.9° | 171.8° |
| CAP | CAN | HAN1 | HAN2 | 120.5° | 120.0° |
| CAP | CAN | CAD | CAI | 56.8° | 55.8° |
| CAP | CAN | CAD | CAB | 61.5° | 61.1° |
| CAP | CAN | CAD | HAD | 179.2° | 177.0° |
| CAN | CAP | CAM | CAO | 44.0° | 45.9° |
| CAN | CAP | CAM | CAK | 120.7° | 123.5° |
| CAN | CAP | CAM | HAP | 120.3° | 116.0° |
| CAN | CAP | CAM | HAM1 | 75.7° | 170.6° |
| CAN | CAP | CAM | HAM2 | 164.0° | 71.5° |
| CAN | CAP | CAK | HAP | 120.3° | 117.1° |
| CAN | CAP | CAK | CAF | 111.4° | 168.8° |
| CAN | CAP | CAK | CAQ | 126.2° | 77.0° |
| CAN | CAP | CAK | OAR | 9.6° | 47.2° |
| HAN1 | CAN | CAD | CAI | 64.0° | 176.8° |
| HAN1 | CAN | CAD | CAB | 177.7° | 59.9° |
| HAN1 | CAN | CAD | HAD | 58.4° | 62.0° |
| HAN1 | CAN | CAP | CAM | 50.0° | 169.9° |
| HAN1 | CAN | CAP | CAK | 172.2° | 63.9° |
| HAN1 | CAN | CAP | HAP | 68.6° | 53.5° |
| HAN2 | CAN | CAD | CAI | 176.8° | 62.4° |
| HAN2 | CAN | CAD | CAB | 58.5° | 179.3° |
| HAN2 | CAN | CAD | HAD | 60.8° | 58.9° |
| HAN2 | CAN | CAP | CAM | 169.3° | 49.9° |
| HAN2 | CAN | CAP | CAK | 68.5° | 176.1° |
| HAN2 | CAN | CAP | HAP | 50.7° | 66.5° |
| CAI | CAD | CAB | HAD | 122.5° | 120.2° |
| CAD | CAI | CAL | CAO | 179.7° | 179.5° |
| CAD | CAI | CAL | HAL1 | 58.9° | 179.5° |
| CAD | CAI | CAL | HAL2 | 61.0° | 59.5° |
| CAD | CAI | CAL | HAL3 | 178.9° | 60.4° |
| CAD | CAI | CAO | CAM | 0.5° | 1.6° |
| CAD | CAI | CAO | HAO | 179.5° | 178.4° |
| CAI | CAD | CAB | OAR | 111.0° | 63.5° |
| CAI | CAD | CAB | CAA | 125.6° | 167.9° |
| CAI | CAD | CAB | HAB | 13.2° | 53.8° |
| CAB | CAD | CAI | CAL | 83.9° | 85.3° |
| CAB | CAD | CAI | CAO | 96.4° | 94.1° |
| CAD | CAB | OAR | CAK | 60.8° | 44.3° |
| CAD | CAB | OAR | CAA | 130.6° | 127.1° |
| CAD | CAB | OAR | HAB | 115.7° | 117.0° |
| CAD | CAB | CAA | HAB | 114.1° | 114.8° |
| CAD | CAB | CAA | CAC | 127.8° | 146.4° |
| CAD | CAB | CAA | CAE | 53.7° | 33.9° |
| HAD | CAD | CAI | CAL | 35.4° | 35.3° |
| HAD | CAD | CAI | CAO | 144.4° | 145.3° |
| HAD | CAD | CAB | OAR | 126.5° | 176.3° |
| HAD | CAD | CAB | CAA | 3.1° | 47.7° |
| HAD | CAD | CAB | HAB | 109.3° | 66.4° |
| CAI | CAL | HAL1 | HAL2 | 119.9° | 120.0° |
| CAI | CAL | HAL1 | HAL3 | 120.0° | 120.0° |
| CAI | CAL | HAL2 | HAL3 | 120.0° | 120.0° |
| CAL | CAI | CAO | CAM | 179.8° | 179.0° |
| CAL | CAI | CAO | HAO | 0.2° | 1.0° |
| CAO | CAI | CAL | HAL1 | 120.8° | 0.0° |
| CAO | CAI | CAL | HAL2 | 119.2° | 120.0° |
| CAO | CAI | CAL | HAL3 | 0.8° | 120.1° |
| CAI | CAO | CAM | HAO | 180.0° | 180.0° |
| CAI | CAO | CAM | CAP | 9.4° | 13.1° |
| CAI | CAO | CAM | HAM1 | 110.3° | 139.3° |
| CAI | CAO | CAM | HAM2 | 129.4° | 104.6° |
| HAL1 | CAL | HAL2 | HAL3 | 120.0° | 120.0° |
| CAO | CAM | CAP | HAM1 | 119.7° | 124.6° |
| CAO | CAM | CAP | HAM2 | 120.0° | 117.4° |
| CAO | CAM | HAM1 | HAM2 | 119.8° | 116.3° |
| CAO | CAM | CAP | CAK | 76.7° | 77.5° |
| CAO | CAM | CAP | HAP | 164.2° | 162.0° |
| HAO | CAO | CAM | CAP | 170.6° | 166.9° |
| HAO | CAO | CAM | HAM1 | 69.7° | 40.7° |
| HAO | CAO | CAM | HAM2 | 50.6° | 75.4° |
| CAP | CAM | HAM1 | HAM2 | 119.8° | 118.4° |
| CAM | CAP | CAK | HAP | 118.5° | 120.5° |
| CAM | CAP | CAK | CAF | 9.8° | 46.4° |
| CAM | CAP | CAK | CAQ | 112.6° | 160.6° |
| CAM | CAP | CAK | OAR | 130.8° | 75.2° |
| HAM1 | CAM | CAP | CAK | 163.6° | 47.1° |
| HAM1 | CAM | CAP | HAP | 44.5° | 73.4° |
| HAM2 | CAM | CAP | CAK | 43.3° | 165.1° |
| HAM2 | CAM | CAP | HAP | 75.8° | 44.6° |
| CAP | CAK | CAF | CAQ | 121.6° | 116.0° |
| CAP | CAK | CAF | OAR | 120.5° | 126.3° |
| CAP | CAK | CAQ | OAR | 117.5° | 127.4° |
| CAP | CAK | CAF | HAF1 | 80.7° | 66.2° |
| CAP | CAK | CAF | HAF2 | 39.3° | 53.7° |
| CAP | CAK | CAF | HAF3 | 159.3° | 173.8° |
| CAP | CAK | CAQ | HAQ1 | 12.2° | 178.8° |
| CAP | CAK | CAQ | HAQ2 | 132.2° | 58.7° |
| CAP | CAK | CAQ | HAQ3 | 107.8° | 61.3° |
| CAP | CAK | OAR | CAB | 71.4° | 41.0° |
| HAP | CAP | CAK | CAF | 128.3° | 74.1° |
| HAP | CAP | CAK | CAQ | 6.0° | 40.2° |
| HAP | CAP | CAK | OAR | 110.6° | 164.3° |
| CAF | CAK | CAQ | OAR | 119.4° | 116.1° |
| CAK | CAF | HAF1 | HAF2 | 120.0° | 120.0° |
| CAK | CAF | HAF1 | HAF3 | 120.0° | 120.0° |
| CAK | CAF | HAF2 | HAF3 | 120.0° | 120.1° |
| CAF | CAK | CAQ | HAQ1 | 110.9° | 62.2° |
| CAF | CAK | CAQ | HAQ2 | 9.1° | 57.8° |
| CAF | CAK | CAQ | HAQ3 | 129.2° | 177.8° |
| CAF | CAK | OAR | CAB | 50.9° | 163.2° |
| CAQ | CAK | CAF | HAF1 | 40.9° | 177.8° |
| CAQ | CAK | CAF | HAF2 | 160.9° | 62.3° |
| CAQ | CAK | CAF | HAF3 | 79.1° | 57.8° |
| CAK | CAQ | HAQ1 | HAQ2 | 120.0° | 120.1° |
| CAK | CAQ | HAQ1 | HAQ3 | 120.0° | 120.0° |
| CAK | CAQ | HAQ2 | HAQ3 | 120.0° | 120.0° |
| CAQ | CAK | OAR | CAB | 170.8° | 82.2° |
| OAR | CAK | CAF | HAF1 | 158.9° | 60.1° |
| OAR | CAK | CAF | HAF2 | 81.2° | 180.0° |
| OAR | CAK | CAF | HAF3 | 38.9° | 59.9° |
| OAR | CAK | CAQ | HAQ1 | 129.7° | 53.9° |
| OAR | CAK | CAQ | HAQ2 | 110.3° | 173.9° |
| OAR | CAK | CAQ | HAQ3 | 9.8° | 66.1° |
| CAK | OAR | CAB | CAA | 168.6° | 82.8° |
| CAK | OAR | CAB | HAB | 54.9° | 161.3° |
| HAF1 | CAF | HAF2 | HAF3 | 120.0° | 120.0° |
| HAQ1 | CAQ | HAQ2 | HAQ3 | 119.9° | 119.9° |
| OAR | CAB | CAA | HAB | 124.0° | 116.8° |
| OAR | CAB | CAA | CAC | 5.9° | 18.0° |
| OAR | CAB | CAA | CAE | 175.6° | 162.3° |
| CAB | CAA | CAC | CAE | 178.5° | 179.7° |
| CAB | CAA | CAC | CAH | 179.6° | 179.7° |
| CAB | CAA | CAC | HAC | 0.5° | 0.2° |
| CAB | CAA | CAE | CAG | 179.2° | 180.0° |
| CAB | CAA | CAE | HAE | 0.8° | 0.0° |
| HAB | CAB | CAA | CAC | 118.1° | 98.9° |
| HAB | CAB | CAA | CAE | 60.4° | 80.9° |
| CAA | CAC | CAH | HAC | 180.0° | 179.6° |
| CAA | CAC | CAH | CAJ | 0.9° | 0.5° |
| CAA | CAC | CAH | HAH | 179.1° | 179.7° |
| CAC | CAA | CAE | CAG | 0.7° | 0.3° |
| CAC | CAA | CAE | HAE | 179.3° | 179.7° |
| CAE | CAA | CAC | CAH | 1.0° | 0.5° |
| CAE | CAA | CAC | HAC | 179.0° | 179.9° |
| CAA | CAE | CAG | CAJ | 0.2° | 0.0° |
| CAA | CAE | CAG | HAE | 180.0° | 180.0° |
| CAA | CAE | CAG | HAG | 179.7° | 180.0° |
| CAC | CAH | CAJ | HAH | 180.0° | 179.9° |
| CAC | CAH | CAJ | OAS | 179.4° | 179.8° |
| CAC | CAH | CAJ | CAG | 0.4° | 0.2° |
| HAC | CAC | CAH | CAJ | 179.1° | 180.0° |
| HAC | CAC | CAH | HAH | 0.9° | 0.1° |
| CAH | CAJ | OAS | CAG | 179.8° | 180.0° |
| CAH | CAJ | OAS | HOAS | 176.2° | 89.9° |
| CAH | CAJ | CAG | CAE | 0.1° | 0.0° |
| CAH | CAJ | CAG | HAG | 179.9° | 180.0° |
| HAH | CAH | CAJ | OAS | 0.6° | 0.1° |
| HAH | CAH | CAJ | CAG | 179.6° | 179.9° |
| OAS | CAJ | CAG | CAE | 179.7° | 180.0° |
| OAS | CAJ | CAG | HAG | 0.3° | 0.0° |
| CAG | CAJ | OAS | HOAS | 3.6° | 90.0° |
| CAJ | CAG | CAE | HAG | 180.0° | 180.0° |
| CAJ | CAG | CAE | HAE | 179.8° | 180.0° |
| HAG | CAG | CAE | HAE | 0.2° | 0.0° |
