TTL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | CAL | sing | 1.43Å | 1.43Å | |
| OAB | HAB | sing | 0.97Å | 0.95Å | |
| CAL | CAJ | sing | 1.51Å | 1.53Å | |
| CAL | CAK | sing | 1.53Å | 1.53Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAJ | CAF | doub | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAD | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAC | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAE | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAI | CAG | sing | 1.51Å | 1.53Å | |
| CAG | CAH | sing | 1.53Å | 1.53Å | |
| CAG | HAG1 | sing | 1.09Å | 1.10Å | |
| CAG | HAG2 | sing | 1.09Å | 1.10Å | |
| CAH | CAK | sing | 1.53Å | 1.53Å | |
| CAH | HAH1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH2 | sing | 1.09Å | 1.10Å | |
| CAK | NAA | sing | 1.47Å | 1.47Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| NAA | HAA1 | sing | 1.01Å | 1.00Å | |
| NAA | HAA2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | OAB | HAB | 109.5° | 106.8° |
| OAB | CAL | CAJ | 109.8° | 109.3° |
| OAB | CAL | CAK | 109.6° | 109.3° |
| OAB | CAL | HAL | 110.3° | 109.3° |
| CAJ | CAL | CAK | 112.7° | 110.6° |
| CAJ | CAL | HAL | 107.0° | 109.2° |
| CAL | CAJ | CAF | 119.1° | 117.7° |
| CAL | CAJ | CAI | 120.7° | 122.6° |
| CAK | CAL | HAL | 107.3° | 109.2° |
| CAL | CAK | CAH | 111.2° | 108.4° |
| CAL | CAK | NAA | 109.4° | 109.7° |
| CAL | CAK | HAK | 108.5° | 109.6° |
| CAF | CAJ | CAI | 120.2° | 119.7° |
| CAJ | CAF | CAD | 120.5° | 120.5° |
| CAJ | CAF | HAF | 119.8° | 119.8° |
| CAJ | CAI | CAE | 119.1° | 119.7° |
| CAJ | CAI | CAG | 123.4° | 122.5° |
| CAD | CAF | HAF | 119.8° | 119.8° |
| CAF | CAD | CAC | 119.6° | 119.8° |
| CAF | CAD | HAD | 120.2° | 120.1° |
| CAC | CAD | HAD | 120.2° | 120.1° |
| CAD | CAC | CAE | 119.8° | 119.7° |
| CAD | CAC | HAC | 120.1° | 120.1° |
| CAE | CAC | HAC | 120.1° | 120.1° |
| CAC | CAE | CAI | 120.9° | 120.6° |
| CAC | CAE | HAE | 119.5° | 119.7° |
| CAI | CAE | HAE | 119.6° | 119.7° |
| CAE | CAI | CAG | 117.5° | 117.8° |
| CAI | CAG | CAH | 111.3° | 110.6° |
| CAI | CAG | HAG1 | 108.5° | 109.3° |
| CAI | CAG | HAG2 | 108.9° | 109.2° |
| CAH | CAG | HAG1 | 108.5° | 109.3° |
| CAH | CAG | HAG2 | 108.8° | 109.3° |
| CAG | CAH | CAK | 110.4° | 108.4° |
| CAG | CAH | HAH1 | 109.0° | 109.7° |
| CAG | CAH | HAH2 | 109.1° | 109.7° |
| HAG1 | CAG | HAG2 | 110.9° | 109.2° |
| CAK | CAH | HAH1 | 109.0° | 109.7° |
| CAK | CAH | HAH2 | 109.2° | 109.7° |
| CAH | CAK | NAA | 109.8° | 109.7° |
| CAH | CAK | HAK | 108.0° | 109.6° |
| HAH1 | CAH | HAH2 | 110.2° | 109.7° |
| NAA | CAK | HAK | 110.0° | 109.7° |
| CAK | NAA | HAA1 | 109.5° | 106.7° |
| CAK | NAA | HAA2 | 109.5° | 106.7° |
| HAA1 | NAA | HAA2 | 109.5° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | CAL | CAJ | CAK | 122.5° | 120.3° |
| OAB | CAL | CAJ | HAL | 119.8° | 119.5° |
| OAB | CAL | CAK | HAL | 119.8° | 119.4° |
| OAB | CAL | CAJ | CAF | 42.4° | 42.3° |
| OAB | CAL | CAJ | CAI | 140.1° | 138.1° |
| OAB | CAL | CAK | CAH | 169.0° | 171.3° |
| OAB | CAL | CAK | NAA | 69.7° | 68.9° |
| OAB | CAL | CAK | HAK | 50.3° | 51.7° |
| HAB | OAB | CAL | CAJ | 170.8° | 60.1° |
| HAB | OAB | CAL | CAK | 64.9° | 178.8° |
| HAB | OAB | CAL | HAL | 53.1° | 59.4° |
| CAJ | CAL | CAK | HAL | 117.6° | 120.2° |
| CAL | CAJ | CAF | CAI | 177.6° | 179.6° |
| CAL | CAJ | CAF | CAD | 177.4° | 179.4° |
| CAL | CAJ | CAF | HAF | 2.6° | 0.5° |
| CAL | CAJ | CAI | CAE | 177.2° | 179.4° |
| CAL | CAJ | CAI | CAG | 4.8° | 0.8° |
| CAJ | CAL | CAK | CAH | 46.3° | 51.0° |
| CAJ | CAL | CAK | NAA | 167.7° | 170.8° |
| CAJ | CAL | CAK | HAK | 72.3° | 68.7° |
| CAK | CAL | CAJ | CAF | 164.9° | 162.6° |
| CAK | CAL | CAJ | CAI | 17.6° | 17.7° |
| CAL | CAK | CAH | CAG | 63.5° | 69.8° |
| CAL | CAK | CAH | NAA | 121.2° | 119.8° |
| CAL | CAK | CAH | HAK | 118.9° | 119.7° |
| CAL | CAK | CAH | HAH1 | 176.9° | 170.5° |
| CAL | CAK | CAH | HAH2 | 56.5° | 50.0° |
| CAL | CAK | NAA | HAK | 119.0° | 120.5° |
| CAL | CAK | NAA | HAA1 | 89.6° | 179.5° |
| CAL | CAK | NAA | HAA2 | 150.4° | 66.7° |
| HAL | CAL | CAJ | CAF | 77.4° | 77.2° |
| HAL | CAL | CAJ | CAI | 100.1° | 102.5° |
| HAL | CAL | CAK | CAH | 71.2° | 69.2° |
| HAL | CAL | CAK | NAA | 50.2° | 50.6° |
| HAL | CAL | CAK | HAK | 170.1° | 171.1° |
| CAJ | CAF | CAD | HAF | 180.0° | 179.9° |
| CAJ | CAF | CAD | CAC | 0.0° | 0.0° |
| CAJ | CAF | CAD | HAD | 180.0° | 180.0° |
| CAF | CAJ | CAI | CAE | 0.3° | 0.2° |
| CAF | CAJ | CAI | CAG | 177.6° | 179.6° |
| CAI | CAJ | CAF | CAD | 0.2° | 0.2° |
| CAI | CAJ | CAF | HAF | 179.8° | 179.8° |
| CAJ | CAI | CAE | CAC | 0.2° | 0.1° |
| CAJ | CAI | CAE | CAG | 178.1° | 179.8° |
| CAJ | CAI | CAE | HAE | 179.8° | 179.8° |
| CAJ | CAI | CAG | CAH | 20.5° | 17.9° |
| CAJ | CAI | CAG | HAG1 | 98.7° | 102.5° |
| CAJ | CAI | CAG | HAG2 | 140.5° | 138.1° |
| CAF | CAD | CAC | HAD | 180.0° | 179.9° |
| CAF | CAD | CAC | CAE | 0.0° | 0.1° |
| CAF | CAD | CAC | HAC | 179.9° | 180.0° |
| HAF | CAF | CAD | CAC | 180.0° | 180.0° |
| HAF | CAF | CAD | HAD | 0.1° | 0.1° |
| CAD | CAC | CAE | HAC | 180.0° | 179.9° |
| CAD | CAC | CAE | CAI | 0.1° | 0.1° |
| CAD | CAC | CAE | HAE | 180.0° | 180.0° |
| HAD | CAD | CAC | CAE | 180.0° | 179.8° |
| HAD | CAD | CAC | HAC | 0.0° | 0.1° |
| CAC | CAE | CAI | HAE | 180.0° | 179.9° |
| CAC | CAE | CAI | CAG | 177.8° | 179.8° |
| HAC | CAC | CAE | CAI | 180.0° | 180.0° |
| HAC | CAC | CAE | HAE | 0.0° | 0.1° |
| CAE | CAI | CAG | CAH | 161.5° | 162.3° |
| CAE | CAI | CAG | HAG1 | 79.2° | 77.3° |
| CAE | CAI | CAG | HAG2 | 41.5° | 42.0° |
| HAE | CAE | CAI | CAG | 2.2° | 0.4° |
| CAI | CAG | CAH | HAG1 | 119.2° | 120.3° |
| CAI | CAG | CAH | HAG2 | 120.0° | 120.2° |
| CAI | CAG | HAG1 | HAG2 | 119.5° | 119.3° |
| CAI | CAG | CAH | CAK | 48.5° | 51.2° |
| CAI | CAG | CAH | HAH1 | 168.1° | 170.9° |
| CAI | CAG | CAH | HAH2 | 71.5° | 68.6° |
| CAH | CAG | HAG1 | HAG2 | 119.5° | 119.5° |
| CAG | CAH | CAK | HAH1 | 119.6° | 119.7° |
| CAG | CAH | CAK | HAH2 | 120.0° | 119.8° |
| CAG | CAH | HAH1 | HAH2 | 119.7° | 120.5° |
| CAG | CAH | CAK | NAA | 175.4° | 170.4° |
| CAG | CAH | CAK | HAK | 55.5° | 49.8° |
| HAG1 | CAG | CAH | CAK | 70.7° | 69.2° |
| HAG1 | CAG | CAH | HAH1 | 48.9° | 50.5° |
| HAG1 | CAG | CAH | HAH2 | 169.3° | 171.1° |
| HAG2 | CAG | CAH | CAK | 168.5° | 171.4° |
| HAG2 | CAG | CAH | HAH1 | 71.9° | 68.9° |
| HAG2 | CAG | CAH | HAH2 | 48.5° | 51.6° |
| CAK | CAH | HAH1 | HAH2 | 119.8° | 120.5° |
| CAH | CAK | NAA | HAK | 118.7° | 120.5° |
| CAH | CAK | NAA | HAA1 | 148.1° | 60.5° |
| CAH | CAK | NAA | HAA2 | 28.1° | 174.3° |
| HAH1 | CAH | CAK | NAA | 55.7° | 50.7° |
| HAH1 | CAH | CAK | HAK | 64.2° | 69.9° |
| HAH2 | CAH | CAK | NAA | 64.6° | 69.8° |
| HAH2 | CAH | CAK | HAK | 175.4° | 169.6° |
| CAK | NAA | HAA1 | HAA2 | 120.0° | 113.8° |
| HAK | CAK | NAA | HAA1 | 29.4° | 60.0° |
| HAK | CAK | NAA | HAA2 | 90.6° | 53.8° |
