TUO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAF | sing | 1.40Å | 1.40Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAA | CAE | doub | 1.38Å | 1.41Å | Aromatic |
| CAA | CAB | sing | 1.38Å | 1.40Å | Aromatic |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAB | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAF | CAG | doub | 1.40Å | 1.41Å | Aromatic |
| CAF | CAN | sing | 1.48Å | 1.41Å | Aromatic |
| CAN | CAM | sing | 1.47Å | 1.38Å | Aromatic |
| CAM | CAV | doub | 1.41Å | 1.40Å | Aromatic |
| CAM | CAL | sing | 1.40Å | 1.40Å | Aromatic |
| CAL | CAK | doub | 1.37Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAK | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | SAJ | sing | 1.76Å | 1.75Å | |
| SAJ | OAS | doub | 1.42Å | 1.47Å | |
| OAD | SAJ | doub | 1.42Å | 1.47Å | |
| NAI | SAJ | sing | 1.66Å | 1.62Å | |
| NAI | HNAI | sing | 0.97Å | 1.00Å | |
| NAI | HNAA | sing | 0.97Å | 1.00Å | |
| CAT | HAT | sing | 1.08Å | 1.08Å | |
| CAU | CAT | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | HAU | sing | 1.08Å | 1.08Å | |
| CAV | CAU | sing | 1.39Å | 1.38Å | Aromatic |
| NAW | CAV | sing | 1.38Å | 1.34Å | Aromatic |
| NAW | HNAW | sing | 0.97Å | 1.00Å | |
| CAO | CAN | doub | 1.38Å | 1.41Å | Aromatic |
| CAO | NAW | sing | 1.38Å | 1.33Å | Aromatic |
| CAP | CAO | sing | 1.47Å | 1.54Å | |
| CAP | OAH | doub | 1.22Å | 1.23Å | |
| NAQ | CAP | sing | 1.35Å | 1.32Å | |
| NAR | NAQ | sing | 1.37Å | 1.34Å | |
| NAR | HNAR | sing | 1.01Å | 1.00Å | |
| NAQ | H13 | sing | 0.97Å | 1.00Å | |
| NAR | H14 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAE | HAE | 120.1° | 120.1° |
| CAF | CAE | CAA | 119.7° | 119.8° |
| CAE | CAF | CAG | 118.7° | 119.7° |
| CAE | CAF | CAN | 122.4° | 120.2° |
| HAE | CAE | CAA | 120.2° | 120.1° |
| CAE | CAA | CAB | 120.6° | 120.2° |
| CAE | CAA | HAA | 119.7° | 119.9° |
| CAB | CAA | HAA | 119.7° | 119.9° |
| CAA | CAB | CAC | 120.1° | 120.2° |
| CAA | CAB | HAB | 119.9° | 119.9° |
| CAC | CAB | HAB | 119.9° | 119.9° |
| CAB | CAC | CAG | 119.1° | 120.2° |
| CAB | CAC | HAC | 120.4° | 119.9° |
| CAG | CAC | HAC | 120.5° | 119.9° |
| CAC | CAG | HAG | 119.1° | 120.1° |
| CAC | CAG | CAF | 121.7° | 119.8° |
| HAG | CAG | CAF | 119.2° | 120.1° |
| CAG | CAF | CAN | 118.8° | 120.1° |
| CAF | CAN | CAM | 121.7° | 126.8° |
| CAF | CAN | CAO | 132.0° | 126.7° |
| CAN | CAM | CAV | 106.2° | 106.5° |
| CAN | CAM | CAL | 132.5° | 133.6° |
| CAM | CAN | CAO | 106.3° | 106.4° |
| CAV | CAM | CAL | 121.3° | 120.0° |
| CAM | CAV | CAU | 119.6° | 119.2° |
| CAM | CAV | NAW | 109.6° | 108.0° |
| CAM | CAL | CAK | 118.7° | 119.8° |
| CAM | CAL | HAL | 120.6° | 120.1° |
| CAK | CAL | HAL | 120.6° | 120.1° |
| CAL | CAK | CAT | 119.4° | 120.6° |
| CAL | CAK | SAJ | 128.2° | 119.7° |
| CAT | CAK | SAJ | 112.3° | 119.7° |
| CAK | CAT | HAT | 119.2° | 119.7° |
| CAK | CAT | CAU | 121.6° | 120.7° |
| CAK | SAJ | OAS | 123.7° | 106.4° |
| CAK | SAJ | OAD | 108.6° | 106.4° |
| CAK | SAJ | NAI | 96.4° | 107.2° |
| OAS | SAJ | OAD | 127.0° | 123.1° |
| OAS | SAJ | NAI | 86.5° | 106.4° |
| OAD | SAJ | NAI | 96.2° | 106.4° |
| SAJ | NAI | HNAI | 109.5° | 119.9° |
| SAJ | NAI | HNAA | 109.5° | 120.0° |
| HNAI | NAI | HNAA | 109.5° | 120.0° |
| HAT | CAT | CAU | 119.2° | 119.6° |
| CAT | CAU | HAU | 120.4° | 120.1° |
| CAT | CAU | CAV | 119.2° | 119.8° |
| HAU | CAU | CAV | 120.4° | 120.1° |
| CAU | CAV | NAW | 130.7° | 132.8° |
| CAV | NAW | HNAW | 125.6° | 124.9° |
| CAV | NAW | CAO | 108.8° | 110.1° |
| HNAW | NAW | CAO | 125.6° | 125.0° |
| CAN | CAO | NAW | 109.1° | 109.0° |
| CAN | CAO | CAP | 131.4° | 125.5° |
| NAW | CAO | CAP | 119.5° | 125.5° |
| CAO | CAP | OAH | 119.4° | 120.0° |
| CAO | CAP | NAQ | 118.5° | 119.9° |
| OAH | CAP | NAQ | 122.1° | 120.0° |
| CAP | NAQ | NAR | 123.2° | 120.0° |
| CAP | NAQ | H13 | 118.4° | 120.0° |
| NAQ | NAR | HNAR | 109.5° | 111.0° |
| NAR | NAQ | H13 | 118.4° | 120.0° |
| NAQ | NAR | H14 | 109.5° | 111.0° |
| HNAR | NAR | H14 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAE | HAE | CAA | 180.0° | 179.7° |
| CAF | CAE | CAA | CAB | 1.9° | 0.0° |
| CAF | CAE | CAA | HAA | 178.1° | 180.0° |
| CAE | CAF | CAG | CAC | 1.6° | 0.1° |
| CAE | CAF | CAG | HAG | 178.4° | 180.0° |
| CAE | CAF | CAG | CAN | 177.3° | 179.8° |
| CAE | CAF | CAN | CAM | 132.1° | 114.9° |
| CAE | CAF | CAN | CAO | 47.4° | 65.3° |
| HAE | CAE | CAA | CAB | 178.1° | 179.7° |
| HAE | CAE | CAA | HAA | 1.9° | 0.3° |
| HAE | CAE | CAF | CAG | 177.8° | 179.7° |
| HAE | CAE | CAF | CAN | 0.6° | 0.1° |
| CAE | CAA | CAB | HAA | 180.0° | 180.0° |
| CAE | CAA | CAB | CAC | 1.0° | 0.0° |
| CAE | CAA | CAB | HAB | 179.0° | 179.9° |
| CAA | CAE | CAF | CAG | 2.2° | 0.1° |
| CAA | CAE | CAF | CAN | 179.4° | 179.7° |
| CAA | CAB | CAC | HAB | 180.0° | 179.9° |
| CAA | CAB | CAC | CAG | 0.4° | 0.0° |
| CAA | CAB | CAC | HAC | 179.6° | 180.0° |
| HAA | CAA | CAB | CAC | 179.0° | 180.0° |
| HAA | CAA | CAB | HAB | 1.0° | 0.1° |
| CAB | CAC | CAG | HAC | 180.0° | 180.0° |
| CAB | CAC | CAG | HAG | 179.3° | 179.9° |
| CAB | CAC | CAG | CAF | 0.7° | 0.0° |
| HAB | CAB | CAC | CAG | 179.6° | 179.9° |
| HAB | CAB | CAC | HAC | 0.4° | 0.0° |
| CAC | CAG | HAG | CAF | 180.0° | 179.9° |
| CAC | CAG | CAF | CAN | 178.9° | 179.7° |
| HAC | CAC | CAG | HAG | 0.7° | 0.1° |
| HAC | CAC | CAG | CAF | 179.3° | 180.0° |
| HAG | CAG | CAF | CAN | 1.1° | 0.2° |
| CAG | CAF | CAN | CAM | 45.1° | 65.3° |
| CAG | CAF | CAN | CAO | 135.4° | 114.5° |
| CAF | CAN | CAM | CAO | 179.7° | 179.8° |
| CAF | CAN | CAM | CAV | 179.7° | 180.0° |
| CAF | CAN | CAM | CAL | 0.5° | 0.0° |
| CAF | CAN | CAO | NAW | 179.2° | 179.8° |
| CAF | CAN | CAO | CAP | 0.5° | 0.0° |
| CAN | CAM | CAV | CAL | 179.9° | 180.0° |
| CAN | CAM | CAL | CAK | 179.6° | 180.0° |
| CAN | CAM | CAL | HAL | 0.4° | 0.1° |
| CAN | CAM | CAV | CAU | 179.6° | 180.0° |
| CAN | CAM | CAV | NAW | 0.4° | 0.0° |
| CAM | CAN | CAO | NAW | 0.4° | 0.4° |
| CAM | CAN | CAO | CAP | 179.1° | 179.7° |
| CAV | CAM | CAL | CAK | 0.6° | 0.0° |
| CAV | CAM | CAL | HAL | 179.4° | 179.9° |
| CAM | CAV | CAU | CAT | 0.0° | 0.0° |
| CAM | CAV | CAU | HAU | 179.9° | 180.0° |
| CAM | CAV | CAU | NAW | 180.0° | 179.9° |
| CAM | CAV | NAW | HNAW | 179.4° | 180.0° |
| CAV | CAM | CAN | CAO | 0.0° | 0.3° |
| CAM | CAV | NAW | CAO | 0.6° | 0.2° |
| CAM | CAL | CAK | HAL | 180.0° | 179.9° |
| CAM | CAL | CAK | CAT | 1.6° | 0.0° |
| CAM | CAL | CAK | SAJ | 178.9° | 180.0° |
| CAL | CAM | CAV | CAU | 0.2° | 0.0° |
| CAL | CAM | CAV | NAW | 179.8° | 180.0° |
| CAL | CAM | CAN | CAO | 179.8° | 179.7° |
| CAL | CAK | CAT | SAJ | 177.7° | 180.0° |
| CAL | CAK | SAJ | OAS | 87.9° | 156.5° |
| CAL | CAK | SAJ | OAD | 100.9° | 23.6° |
| CAL | CAK | SAJ | NAI | 2.2° | 90.0° |
| CAL | CAK | CAT | HAT | 178.2° | 180.0° |
| CAL | CAK | CAT | CAU | 1.9° | 0.0° |
| HAL | CAL | CAK | CAT | 178.4° | 180.0° |
| HAL | CAL | CAK | SAJ | 1.1° | 0.1° |
| CAT | CAK | SAJ | OAS | 94.7° | 23.5° |
| CAT | CAK | SAJ | OAD | 76.5° | 156.4° |
| CAT | CAK | SAJ | NAI | 175.3° | 90.0° |
| CAK | CAT | HAT | CAU | 180.0° | 180.0° |
| CAK | CAT | CAU | HAU | 179.0° | 180.0° |
| CAK | CAT | CAU | CAV | 1.0° | 0.0° |
| CAK | SAJ | OAS | OAD | 169.6° | 123.0° |
| CAK | SAJ | OAS | NAI | 95.3° | 114.1° |
| CAK | SAJ | OAD | NAI | 98.9° | 114.1° |
| CAK | SAJ | NAI | HNAI | 18.4° | 0.0° |
| CAK | SAJ | NAI | HNAA | 101.6° | 180.0° |
| SAJ | CAK | CAT | HAT | 0.5° | 0.0° |
| SAJ | CAK | CAT | CAU | 179.6° | 180.0° |
| OAS | SAJ | OAD | NAI | 90.3° | 122.9° |
| OAS | SAJ | NAI | HNAI | 141.9° | 113.6° |
| OAS | SAJ | NAI | HNAA | 21.9° | 66.5° |
| OAD | SAJ | NAI | HNAI | 91.2° | 113.5° |
| OAD | SAJ | NAI | HNAA | 148.8° | 66.4° |
| SAJ | NAI | HNAI | HNAA | 120.0° | 180.0° |
| HAT | CAT | CAU | HAU | 1.0° | 0.0° |
| HAT | CAT | CAU | CAV | 179.0° | 180.0° |
| CAT | CAU | HAU | CAV | 180.0° | 180.0° |
| CAT | CAU | CAV | NAW | 179.9° | 180.0° |
| HAU | CAU | CAV | NAW | 0.1° | 0.1° |
| CAU | CAV | NAW | HNAW | 0.6° | 0.1° |
| CAU | CAV | NAW | CAO | 179.4° | 179.7° |
| CAV | NAW | HNAW | CAO | 180.0° | 179.8° |
| CAV | NAW | CAO | CAN | 0.7° | 0.4° |
| CAV | NAW | CAO | CAP | 179.6° | 179.7° |
| HNAW | NAW | CAO | CAN | 179.4° | 179.8° |
| HNAW | NAW | CAO | CAP | 0.5° | 0.1° |
| CAN | CAO | NAW | CAP | 178.9° | 179.9° |
| CAN | CAO | CAP | OAH | 146.7° | 0.0° |
| CAN | CAO | CAP | NAQ | 34.1° | 180.0° |
| NAW | CAO | CAP | OAH | 32.0° | 179.8° |
| NAW | CAO | CAP | NAQ | 147.3° | 0.2° |
| CAO | CAP | OAH | NAQ | 179.2° | 180.0° |
| CAO | CAP | NAQ | NAR | 0.3° | 180.0° |
| CAO | CAP | NAQ | H13 | 179.7° | 0.0° |
| OAH | CAP | NAQ | NAR | 179.5° | 0.1° |
| OAH | CAP | NAQ | H13 | 0.5° | 180.0° |
| CAP | NAQ | NAR | H13 | 180.0° | 179.9° |
| CAP | NAQ | NAR | HNAR | 168.7° | 56.1° |
| CAP | NAQ | NAR | H14 | 71.3° | 180.0° |
| NAQ | NAR | HNAR | H14 | 120.0° | 123.9° |
| HNAR | NAR | NAQ | H13 | 11.3° | 124.0° |
| H13 | NAQ | NAR | H14 | 108.7° | 0.1° |
