TDH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAG | doub | 1.38Å | 1.41Å | Aromatic |
| CAC | CAN | sing | 1.39Å | 1.41Å | Aromatic |
| OAA | CAN | sing | 1.36Å | 1.36Å | |
| CAG | CAP | sing | 1.40Å | 1.42Å | Aromatic |
| CAN | CAD | doub | 1.39Å | 1.40Å | Aromatic |
| CAP | CAR | sing | 1.48Å | 1.41Å | |
| CAP | CAH | doub | 1.39Å | 1.42Å | Aromatic |
| CAD | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAR | CAK | doub | 1.36Å | 1.33Å | Aromatic |
| CAR | NAS | sing | 1.37Å | 1.35Å | Aromatic |
| CAK | NAL | sing | 1.33Å | 1.32Å | Aromatic |
| NAS | CAQ | sing | 1.40Å | 1.36Å | |
| NAS | NAM | sing | 1.40Å | 1.24Å | Aromatic |
| NAL | NAM | doub | 1.29Å | 1.23Å | Aromatic |
| CAJ | CAQ | doub | 1.39Å | 1.42Å | Aromatic |
| CAJ | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAI | sing | 1.39Å | 1.43Å | Aromatic |
| CAF | CAO | doub | 1.39Å | 1.42Å | Aromatic |
| CAI | CAE | doub | 1.38Å | 1.41Å | Aromatic |
| CAO | CAE | sing | 1.39Å | 1.41Å | Aromatic |
| CAO | OAB | sing | 1.36Å | 1.36Å | |
| CAC | H1 | sing | 1.08Å | 1.08Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAH | H6 | sing | 1.08Å | 1.08Å | |
| CAI | H7 | sing | 1.08Å | 1.08Å | |
| CAJ | H8 | sing | 1.08Å | 1.08Å | |
| CAK | H9 | sing | 1.08Å | 1.08Å | |
| OAA | H10 | sing | 0.97Å | 0.95Å | |
| OAB | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAC | CAN | 119.2° | 120.1° |
| CAC | CAG | CAP | 119.1° | 119.9° |
| CAG | CAC | H1 | 120.4° | 120.0° |
| CAC | CAG | H5 | 120.5° | 120.0° |
| CAC | CAN | OAA | 118.9° | 119.9° |
| CAC | CAN | CAD | 122.0° | 120.2° |
| CAN | CAC | H1 | 120.4° | 120.0° |
| OAA | CAN | CAD | 119.2° | 119.9° |
| CAN | OAA | H10 | 109.5° | 114.1° |
| CAG | CAP | CAR | 118.7° | 120.1° |
| CAG | CAP | CAH | 121.3° | 119.8° |
| CAP | CAG | H5 | 120.4° | 120.1° |
| CAN | CAD | CAH | 119.1° | 120.0° |
| CAN | CAD | H2 | 120.5° | 120.0° |
| CAR | CAP | CAH | 120.0° | 120.1° |
| CAP | CAR | CAK | 123.4° | 126.8° |
| CAP | CAR | NAS | 131.2° | 126.8° |
| CAP | CAH | CAD | 119.3° | 120.0° |
| CAP | CAH | H6 | 120.4° | 120.0° |
| CAH | CAD | H2 | 120.4° | 120.0° |
| CAD | CAH | H6 | 120.3° | 120.0° |
| CAK | CAR | NAS | 105.4° | 106.4° |
| CAR | CAK | NAL | 106.4° | 108.9° |
| CAR | CAK | H9 | 126.8° | 125.6° |
| CAR | NAS | CAQ | 130.1° | 126.9° |
| CAR | NAS | NAM | 107.2° | 106.2° |
| CAK | NAL | NAM | 108.3° | 110.2° |
| NAL | CAK | H9 | 126.8° | 125.6° |
| CAQ | NAS | NAM | 122.7° | 126.9° |
| NAS | CAQ | CAJ | 122.5° | 120.0° |
| NAS | CAQ | CAI | 119.3° | 120.0° |
| NAS | NAM | NAL | 112.8° | 108.3° |
| CAQ | CAJ | CAF | 121.3° | 120.0° |
| CAJ | CAQ | CAI | 118.2° | 120.0° |
| CAQ | CAJ | H8 | 119.4° | 120.0° |
| CAJ | CAF | CAO | 118.9° | 120.0° |
| CAJ | CAF | H4 | 120.6° | 120.0° |
| CAF | CAJ | H8 | 119.3° | 120.1° |
| CAQ | CAI | CAE | 121.5° | 120.0° |
| CAQ | CAI | H7 | 119.3° | 120.0° |
| CAF | CAO | CAE | 121.8° | 120.0° |
| CAF | CAO | OAB | 118.9° | 120.0° |
| CAO | CAF | H4 | 120.6° | 120.0° |
| CAI | CAE | CAO | 118.4° | 120.0° |
| CAI | CAE | H3 | 120.8° | 120.0° |
| CAE | CAI | H7 | 119.3° | 120.0° |
| CAE | CAO | OAB | 119.3° | 120.0° |
| CAO | CAE | H3 | 120.8° | 120.0° |
| CAO | OAB | H11 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAC | CAN | H1 | 180.0° | 179.7° |
| CAG | CAC | CAN | OAA | 179.9° | 180.0° |
| CAC | CAG | CAP | H5 | 180.0° | 180.0° |
| CAG | CAC | CAN | CAD | 0.3° | 0.0° |
| CAC | CAG | CAP | CAR | 179.9° | 180.0° |
| CAC | CAG | CAP | CAH | 0.2° | 0.0° |
| CAC | CAN | OAA | CAD | 179.8° | 180.0° |
| CAN | CAC | CAG | CAP | 0.5° | 0.0° |
| CAC | CAN | CAD | CAH | 0.3° | 0.0° |
| CAC | CAN | CAD | H2 | 179.7° | 180.0° |
| CAN | CAC | CAG | H5 | 179.4° | 180.0° |
| CAC | CAN | OAA | H10 | 180.0° | 90.0° |
| OAA | CAN | CAD | CAH | 179.5° | 180.0° |
| OAA | CAN | CAC | H1 | 0.1° | 0.2° |
| OAA | CAN | CAD | H2 | 0.5° | 0.0° |
| CAG | CAP | CAR | CAH | 179.6° | 180.0° |
| CAG | CAP | CAH | CAD | 0.3° | 0.0° |
| CAG | CAP | CAR | CAK | 30.6° | 154.9° |
| CAG | CAP | CAR | NAS | 151.6° | 25.0° |
| CAP | CAG | CAC | H1 | 179.5° | 179.7° |
| CAG | CAP | CAH | H6 | 179.6° | 180.0° |
| CAN | CAD | CAH | CAP | 0.6° | 0.0° |
| CAN | CAD | CAH | H2 | 180.0° | 180.0° |
| CAD | CAN | CAC | H1 | 179.7° | 179.7° |
| CAN | CAD | CAH | H6 | 179.4° | 180.0° |
| CAD | CAN | OAA | H10 | 0.2° | 90.0° |
| CAR | CAP | CAH | CAD | 179.3° | 180.0° |
| CAP | CAR | CAK | NAS | 178.3° | 180.0° |
| CAP | CAR | CAK | NAL | 178.7° | 180.0° |
| CAP | CAR | NAS | CAQ | 3.7° | 0.1° |
| CAP | CAR | NAS | NAM | 178.1° | 179.8° |
| CAR | CAP | CAG | H5 | 0.1° | 0.0° |
| CAR | CAP | CAH | H6 | 0.7° | 0.0° |
| CAP | CAR | CAK | H9 | 1.4° | 0.3° |
| CAP | CAH | CAD | H6 | 180.0° | 180.0° |
| CAH | CAP | CAR | CAK | 149.8° | 25.0° |
| CAH | CAP | CAR | NAS | 28.1° | 155.0° |
| CAP | CAH | CAD | H2 | 179.4° | 180.0° |
| CAH | CAP | CAG | H5 | 179.7° | 180.0° |
| CAR | CAK | NAL | H9 | 180.0° | 179.7° |
| CAK | CAR | NAS | CAQ | 178.2° | 180.0° |
| CAK | CAR | NAS | NAM | 0.1° | 0.1° |
| CAR | CAK | NAL | NAM | 0.6° | 0.3° |
| NAS | CAR | CAK | NAL | 0.3° | 0.1° |
| CAR | NAS | CAQ | NAM | 178.0° | 179.8° |
| CAR | NAS | NAM | NAL | 0.5° | 0.3° |
| CAR | NAS | CAQ | CAJ | 14.5° | 135.1° |
| CAR | NAS | CAQ | CAI | 167.8° | 45.2° |
| NAS | CAR | CAK | H9 | 179.7° | 179.7° |
| CAK | NAL | NAM | NAS | 0.7° | 0.4° |
| CAQ | NAS | NAM | NAL | 177.9° | 179.8° |
| NAS | CAQ | CAJ | CAI | 177.7° | 179.8° |
| NAS | CAQ | CAJ | CAF | 178.1° | 180.0° |
| NAS | CAQ | CAI | CAE | 178.2° | 179.7° |
| NAS | CAQ | CAI | H7 | 1.9° | 0.2° |
| NAS | CAQ | CAJ | H8 | 1.9° | 0.3° |
| NAM | NAS | CAQ | CAJ | 167.5° | 44.8° |
| NAM | NAS | CAQ | CAI | 10.2° | 135.0° |
| NAM | NAL | CAK | H9 | 179.4° | 179.9° |
| CAQ | CAJ | CAF | H8 | 180.0° | 179.7° |
| CAQ | CAJ | CAF | CAO | 0.0° | 0.3° |
| CAJ | CAQ | CAI | CAE | 0.4° | 0.0° |
| CAQ | CAJ | CAF | H4 | 180.0° | 179.8° |
| CAJ | CAQ | CAI | H7 | 179.7° | 180.0° |
| CAF | CAJ | CAQ | CAI | 0.4° | 0.2° |
| CAJ | CAF | CAO | H4 | 180.0° | 179.9° |
| CAJ | CAF | CAO | CAE | 0.4° | 0.0° |
| CAJ | CAF | CAO | OAB | 179.7° | 180.0° |
| CAQ | CAI | CAE | H7 | 180.0° | 180.0° |
| CAQ | CAI | CAE | CAO | 0.0° | 0.3° |
| CAQ | CAI | CAE | H3 | 180.0° | 180.0° |
| CAI | CAQ | CAJ | H8 | 179.6° | 180.0° |
| CAF | CAO | CAE | CAI | 0.4° | 0.2° |
| CAF | CAO | CAE | OAB | 179.3° | 179.9° |
| CAF | CAO | CAE | H3 | 179.6° | 179.9° |
| CAO | CAF | CAJ | H8 | 180.0° | 180.0° |
| CAF | CAO | OAB | H11 | 180.0° | 90.0° |
| CAI | CAE | CAO | H3 | 180.0° | 179.7° |
| CAI | CAE | CAO | OAB | 179.7° | 179.7° |
| CAE | CAO | CAF | H4 | 179.6° | 179.9° |
| CAO | CAE | CAI | H7 | 179.9° | 179.8° |
| CAE | CAO | OAB | H11 | 0.6° | 89.9° |
| OAB | CAO | CAE | H3 | 0.3° | 0.0° |
| OAB | CAO | CAF | H4 | 0.3° | 0.1° |
| H1 | CAC | CAG | H5 | 0.6° | 0.3° |
| H2 | CAD | CAH | H6 | 0.6° | 0.0° |
| H3 | CAE | CAI | H7 | 0.1° | 0.0° |
| H4 | CAF | CAJ | H8 | 0.0° | 0.1° |
