3T0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAO | sing | 1.43Å | 1.38Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| OAD | CAW | doub | 1.22Å | 1.30Å | |
| BRAE | CAR | sing | 1.89Å | 1.96Å | |
| CAF | CAX | doub | 1.36Å | 1.47Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | CAQ | sing | 1.38Å | 1.50Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAL | doub | 1.38Å | 1.46Å | Aromatic |
| CAI | CAR | sing | 1.39Å | 1.46Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | CAG | doub | 1.38Å | 1.48Å | Aromatic |
| CAJ | CAS | sing | 1.38Å | 1.48Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | CAH | sing | 1.38Å | 1.51Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | CAU | sing | 1.39Å | 1.49Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | CAT | sing | 1.40Å | 1.49Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAN | CAS | sing | 1.51Å | 1.48Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| SAP | CAV | sing | 1.77Å | 1.77Å | |
| CAQ | CAB | sing | 1.51Å | 1.54Å | |
| CAQ | CAH | doub | 1.38Å | 1.47Å | Aromatic |
| CAR | CAM | doub | 1.38Å | 1.58Å | Aromatic |
| CAS | CAK | doub | 1.38Å | 1.44Å | Aromatic |
| CAT | CAF | sing | 1.47Å | 1.48Å | |
| CAU | OAO | sing | 1.36Å | 1.37Å | |
| CAU | CAT | doub | 1.40Å | 1.49Å | Aromatic |
| CAV | OAC | doub | 1.22Å | 1.21Å | |
| CAV | NAY | sing | 1.34Å | 1.43Å | |
| CAW | NAY | sing | 1.32Å | 1.40Å | |
| CAX | SAP | sing | 1.78Å | 1.72Å | |
| CAX | CAW | sing | 1.47Å | 1.43Å | |
| NAY | CAN | sing | 1.46Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAO | CAA | HAA | 109.5° | 109.4° |
| OAO | CAA | HAAA | 109.5° | 109.5° |
| OAO | CAA | HAAB | 109.5° | 109.4° |
| CAA | OAO | CAU | 119.3° | 117.0° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.4° | 109.5° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.4° | 109.5° |
| HAB | CAB | CAQ | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.4° |
| HABA | CAB | CAQ | 109.5° | 109.5° |
| HABB | CAB | CAQ | 109.5° | 109.4° |
| OAD | CAW | NAY | 130.6° | 122.5° |
| OAD | CAW | CAX | 118.9° | 122.5° |
| BRAE | CAR | CAI | 118.2° | 119.8° |
| BRAE | CAR | CAM | 121.6° | 119.9° |
| CAX | CAF | HAF | 118.6° | 120.0° |
| CAX | CAF | CAT | 122.9° | 120.0° |
| CAF | CAX | SAP | 135.7° | 127.9° |
| CAF | CAX | CAW | 113.2° | 128.0° |
| HAF | CAF | CAT | 118.5° | 119.9° |
| CAQ | CAG | HAG | 119.0° | 120.0° |
| CAQ | CAG | CAJ | 122.0° | 120.0° |
| CAG | CAQ | CAB | 124.4° | 120.0° |
| CAG | CAQ | CAH | 117.1° | 120.0° |
| HAG | CAG | CAJ | 119.0° | 120.0° |
| HAH | CAH | CAK | 119.2° | 120.0° |
| HAH | CAH | CAQ | 119.2° | 120.0° |
| CAL | CAI | CAR | 123.0° | 120.5° |
| CAL | CAI | HAI | 118.5° | 119.7° |
| CAI | CAL | CAU | 118.1° | 120.1° |
| CAI | CAL | HAL | 120.9° | 120.0° |
| CAR | CAI | HAI | 118.5° | 119.8° |
| CAI | CAR | CAM | 120.2° | 120.3° |
| CAG | CAJ | CAS | 118.6° | 120.0° |
| CAG | CAJ | HAJ | 120.7° | 120.0° |
| CAS | CAJ | HAJ | 120.7° | 120.0° |
| CAJ | CAS | CAN | 122.5° | 120.0° |
| CAJ | CAS | CAK | 121.1° | 120.0° |
| CAH | CAK | HAK | 120.2° | 120.0° |
| CAK | CAH | CAQ | 121.5° | 120.0° |
| CAH | CAK | CAS | 119.6° | 120.0° |
| HAK | CAK | CAS | 120.2° | 120.0° |
| CAU | CAL | HAL | 120.9° | 119.9° |
| CAL | CAU | OAO | 121.2° | 120.2° |
| CAL | CAU | CAT | 121.2° | 119.7° |
| CAT | CAM | HAM | 122.4° | 120.1° |
| CAT | CAM | CAR | 115.2° | 119.9° |
| CAM | CAT | CAF | 140.5° | 120.2° |
| CAM | CAT | CAU | 121.9° | 119.5° |
| HAM | CAM | CAR | 122.4° | 120.1° |
| CAS | CAN | HAN | 108.2° | 109.5° |
| CAS | CAN | HANA | 108.2° | 109.5° |
| CAN | CAS | CAK | 116.4° | 120.0° |
| CAS | CAN | NAY | 113.4° | 109.5° |
| HAN | CAN | HANA | 110.7° | 109.4° |
| HAN | CAN | NAY | 108.2° | 109.4° |
| HANA | CAN | NAY | 108.2° | 109.5° |
| SAP | CAV | OAC | 126.3° | 126.5° |
| SAP | CAV | NAY | 105.7° | 106.9° |
| CAV | SAP | CAX | 94.5° | 94.5° |
| CAB | CAQ | CAH | 118.5° | 120.0° |
| CAF | CAT | CAU | 97.3° | 120.3° |
| OAO | CAU | CAT | 117.5° | 120.1° |
| OAC | CAV | NAY | 127.8° | 126.5° |
| CAV | NAY | CAW | 117.8° | 119.5° |
| CAV | NAY | CAN | 126.2° | 120.3° |
| NAY | CAW | CAX | 110.4° | 115.0° |
| CAW | NAY | CAN | 116.1° | 120.2° |
| SAP | CAX | CAW | 111.1° | 104.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAO | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAO | CAA | HAA | HAAB | 120.0° | 119.9° |
| OAO | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | OAO | CAU | CAL | 31.3° | 0.1° |
| CAA | OAO | CAU | CAT | 150.1° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.1° |
| HAA | CAA | OAO | CAU | 180.0° | 60.0° |
| HAAA | CAA | OAO | CAU | 60.0° | 59.9° |
| HAAB | CAA | OAO | CAU | 60.0° | 180.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | HABA | CAQ | 120.0° | 120.1° |
| HAB | CAB | HABB | CAQ | 120.0° | 120.0° |
| HAB | CAB | CAQ | CAG | 89.4° | 90.0° |
| HAB | CAB | CAQ | CAH | 89.5° | 90.0° |
| HABA | CAB | HABB | CAQ | 120.0° | 120.0° |
| HABA | CAB | CAQ | CAG | 150.6° | 150.0° |
| HABA | CAB | CAQ | CAH | 30.5° | 30.0° |
| HABB | CAB | CAQ | CAG | 30.6° | 30.0° |
| HABB | CAB | CAQ | CAH | 150.5° | 150.0° |
| OAD | CAW | CAX | CAF | 2.2° | 0.1° |
| OAD | CAW | NAY | CAV | 179.4° | 180.0° |
| OAD | CAW | NAY | CAX | 175.8° | 180.0° |
| OAD | CAW | CAX | SAP | 176.8° | 180.0° |
| OAD | CAW | NAY | CAN | 0.3° | 0.0° |
| BRAE | CAR | CAI | CAL | 174.7° | 180.0° |
| BRAE | CAR | CAI | CAM | 179.4° | 180.0° |
| BRAE | CAR | CAI | HAI | 5.3° | 0.3° |
| BRAE | CAR | CAM | CAT | 174.1° | 179.9° |
| BRAE | CAR | CAM | HAM | 5.9° | 0.0° |
| CAX | CAF | HAF | CAT | 180.0° | 179.9° |
| CAX | CAF | CAT | CAM | 35.0° | 18.9° |
| CAF | CAX | SAP | CAV | 174.7° | 179.9° |
| CAX | CAF | CAT | CAU | 137.6° | 161.1° |
| CAF | CAX | CAW | NAY | 174.2° | 179.9° |
| CAF | CAX | SAP | CAW | 178.7° | 179.9° |
| HAF | CAF | CAT | CAM | 145.0° | 161.0° |
| HAF | CAF | CAT | CAU | 42.4° | 19.0° |
| HAF | CAF | CAX | SAP | 153.1° | 172.2° |
| HAF | CAF | CAX | CAW | 25.6° | 7.7° |
| CAQ | CAG | HAG | CAJ | 180.0° | 179.8° |
| CAG | CAQ | CAH | HAH | 179.1° | 180.0° |
| CAQ | CAG | CAJ | CAS | 1.2° | 0.0° |
| CAQ | CAG | CAJ | HAJ | 178.9° | 180.0° |
| CAG | CAQ | CAH | CAK | 1.0° | 0.5° |
| CAG | CAQ | CAB | CAH | 178.9° | 180.0° |
| HAG | CAG | CAJ | CAS | 178.8° | 179.7° |
| HAG | CAG | CAJ | HAJ | 1.2° | 0.2° |
| HAG | CAG | CAQ | CAB | 3.2° | 0.0° |
| HAG | CAG | CAQ | CAH | 177.9° | 180.0° |
| HAH | CAH | CAK | CAQ | 180.0° | 179.5° |
| HAH | CAH | CAK | HAK | 1.1° | 0.0° |
| HAH | CAH | CAQ | CAB | 1.9° | 0.0° |
| HAH | CAH | CAK | CAS | 178.8° | 180.0° |
| CAL | CAI | CAR | HAI | 180.0° | 179.7° |
| CAI | CAL | CAU | HAL | 180.0° | 179.9° |
| CAL | CAI | CAR | CAM | 5.9° | 0.0° |
| CAI | CAL | CAU | OAO | 175.6° | 179.9° |
| CAI | CAL | CAU | CAT | 2.9° | 0.0° |
| CAR | CAI | CAL | CAU | 3.9° | 0.1° |
| CAR | CAI | CAL | HAL | 176.1° | 180.0° |
| CAI | CAR | CAM | CAT | 6.6° | 0.0° |
| CAI | CAR | CAM | HAM | 173.4° | 180.0° |
| HAI | CAI | CAL | CAU | 176.1° | 179.8° |
| HAI | CAI | CAL | HAL | 4.0° | 0.3° |
| HAI | CAI | CAR | CAM | 174.1° | 179.7° |
| CAG | CAJ | CAS | HAJ | 180.0° | 180.0° |
| CAG | CAJ | CAS | CAN | 177.7° | 180.0° |
| CAJ | CAG | CAQ | CAB | 176.8° | 179.8° |
| CAJ | CAG | CAQ | CAH | 2.1° | 0.2° |
| CAG | CAJ | CAS | CAK | 1.0° | 0.0° |
| CAJ | CAS | CAK | CAH | 2.2° | 0.3° |
| CAJ | CAS | CAK | HAK | 177.9° | 179.7° |
| CAJ | CAS | CAN | CAK | 176.8° | 180.0° |
| CAJ | CAS | CAN | HAN | 77.6° | 150.0° |
| CAJ | CAS | CAN | HANA | 162.4° | 30.0° |
| CAJ | CAS | CAN | NAY | 42.4° | 90.0° |
| HAJ | CAJ | CAS | CAN | 2.3° | 0.0° |
| HAJ | CAJ | CAS | CAK | 178.9° | 180.0° |
| CAH | CAK | HAK | CAS | 180.0° | 180.0° |
| CAH | CAK | CAS | CAN | 179.0° | 179.7° |
| CAK | CAH | CAQ | CAB | 178.0° | 179.5° |
| HAK | CAK | CAS | CAN | 1.0° | 0.2° |
| HAK | CAK | CAH | CAQ | 178.9° | 179.5° |
| CAL | CAU | CAT | CAM | 4.2° | 0.0° |
| CAL | CAU | CAT | CAF | 178.7° | 180.0° |
| CAL | CAU | OAO | CAT | 178.6° | 180.0° |
| HAL | CAL | CAU | OAO | 4.4° | 0.0° |
| HAL | CAL | CAU | CAT | 177.1° | 180.0° |
| CAT | CAM | HAM | CAR | 180.0° | 180.0° |
| CAM | CAT | CAF | CAU | 172.6° | 180.0° |
| CAM | CAT | CAU | OAO | 174.4° | 180.0° |
| HAM | CAM | CAT | CAF | 2.9° | 0.0° |
| HAM | CAM | CAT | CAU | 174.2° | 180.0° |
| CAS | CAN | HAN | HANA | 118.4° | 120.0° |
| CAS | CAN | HAN | NAY | 123.2° | 120.0° |
| CAS | CAN | HANA | NAY | 123.2° | 120.1° |
| CAS | CAN | NAY | CAV | 94.3° | 90.0° |
| CAS | CAN | NAY | CAW | 86.0° | 90.0° |
| HAN | CAN | HANA | NAY | 118.4° | 119.9° |
| HAN | CAN | CAS | CAK | 99.2° | 30.0° |
| HAN | CAN | NAY | CAV | 145.7° | 30.0° |
| HAN | CAN | NAY | CAW | 34.0° | 150.0° |
| HANA | CAN | CAS | CAK | 20.8° | 150.0° |
| HANA | CAN | NAY | CAV | 25.7° | 150.0° |
| HANA | CAN | NAY | CAW | 154.0° | 30.1° |
| SAP | CAV | OAC | NAY | 174.4° | 179.9° |
| SAP | CAV | NAY | CAW | 1.1° | 0.0° |
| CAV | SAP | CAX | CAW | 6.6° | 0.0° |
| SAP | CAV | NAY | CAN | 179.2° | 180.0° |
| CAQ | CAH | CAK | CAS | 1.1° | 0.5° |
| CAR | CAM | CAT | CAF | 177.1° | 180.0° |
| CAR | CAM | CAT | CAU | 5.8° | 0.1° |
| CAK | CAS | CAN | NAY | 140.8° | 90.0° |
| CAF | CAT | CAU | OAO | 0.1° | 0.0° |
| CAT | CAF | CAX | SAP | 26.9° | 7.9° |
| CAT | CAF | CAX | CAW | 154.4° | 172.3° |
| OAC | CAV | NAY | CAW | 176.4° | 180.0° |
| OAC | CAV | SAP | CAX | 179.7° | 179.9° |
| OAC | CAV | NAY | CAN | 3.9° | 0.1° |
| CAV | NAY | CAW | CAN | 179.7° | 180.0° |
| NAY | CAV | SAP | CAX | 4.3° | 0.0° |
| CAV | NAY | CAW | CAX | 3.6° | 0.0° |
| NAY | CAW | CAX | SAP | 6.8° | 0.0° |
| CAX | CAW | NAY | CAN | 176.1° | 180.0° |
