4WT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAC | doub | 1.38Å | 1.41Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | CAK | doub | 1.39Å | 1.41Å | Aromatic |
| CAE | CAJ | doub | 1.39Å | 1.41Å | Aromatic |
| CAB | CAL | sing | 1.53Å | 1.56Å | |
| CAK | CAJ | sing | 1.38Å | 1.42Å | Aromatic |
| CAK | CAL | sing | 1.51Å | 1.42Å | |
| CAJ | CAG | sing | 1.51Å | 1.43Å | |
| CAL | CAA | sing | 1.53Å | 1.54Å | |
| CAL | CAH | sing | 1.53Å | 1.53Å | |
| CAG | NAI | sing | 1.47Å | 1.49Å | |
| CAH | NAI | sing | 1.47Å | 1.47Å | |
| CAH | H1 | sing | 1.09Å | 1.10Å | |
| CAH | H2 | sing | 1.09Å | 1.10Å | |
| NAI | H3 | sing | 1.01Å | 1.00Å | |
| CAG | H5 | sing | 1.09Å | 1.10Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAE | H7 | sing | 1.08Å | 1.08Å | |
| CAC | H8 | sing | 1.08Å | 1.08Å | |
| CAD | H9 | sing | 1.08Å | 1.08Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| CAB | H11 | sing | 1.09Å | 1.10Å | |
| CAB | H12 | sing | 1.09Å | 1.10Å | |
| CAB | H13 | sing | 1.09Å | 1.10Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAD | CAF | 119.3° | 119.8° |
| CAD | CAC | CAE | 119.7° | 119.8° |
| CAD | CAC | H8 | 120.1° | 120.1° |
| CAC | CAD | H9 | 120.3° | 120.1° |
| CAD | CAF | CAK | 121.7° | 120.4° |
| CAF | CAD | H9 | 120.4° | 120.1° |
| CAD | CAF | H10 | 119.1° | 119.8° |
| CAC | CAE | CAJ | 121.2° | 120.4° |
| CAC | CAE | H7 | 119.4° | 119.8° |
| CAE | CAC | H8 | 120.1° | 120.1° |
| CAF | CAK | CAJ | 118.9° | 119.8° |
| CAF | CAK | CAL | 118.7° | 118.5° |
| CAK | CAF | H10 | 119.1° | 119.8° |
| CAE | CAJ | CAK | 119.1° | 119.7° |
| CAE | CAJ | CAG | 118.7° | 118.5° |
| CAJ | CAE | H7 | 119.4° | 119.8° |
| CAB | CAL | CAK | 109.6° | 109.4° |
| CAB | CAL | CAA | 108.8° | 109.4° |
| CAB | CAL | CAH | 109.4° | 109.3° |
| CAL | CAB | H11 | 109.5° | 109.5° |
| CAL | CAB | H12 | 109.5° | 109.5° |
| CAL | CAB | H13 | 109.5° | 109.5° |
| CAJ | CAK | CAL | 122.3° | 121.7° |
| CAK | CAJ | CAG | 122.2° | 121.8° |
| CAK | CAL | CAA | 108.9° | 109.4° |
| CAK | CAL | CAH | 112.3° | 110.0° |
| CAJ | CAG | NAI | 113.4° | 110.5° |
| CAJ | CAG | H5 | 108.5° | 109.3° |
| CAJ | CAG | H6 | 108.5° | 109.1° |
| CAA | CAL | CAH | 107.8° | 109.4° |
| CAL | CAA | H14 | 109.5° | 109.4° |
| CAL | CAA | H15 | 109.5° | 109.5° |
| CAL | CAA | H16 | 109.5° | 109.5° |
| CAL | CAH | NAI | 113.2° | 108.5° |
| CAL | CAH | H1 | 108.5° | 109.6° |
| CAL | CAH | H2 | 108.5° | 109.8° |
| CAG | NAI | CAH | 110.1° | 110.3° |
| CAG | NAI | H3 | 109.3° | 111.0° |
| NAI | CAG | H5 | 108.5° | 109.3° |
| NAI | CAG | H6 | 108.5° | 109.3° |
| NAI | CAH | H1 | 108.5° | 109.6° |
| NAI | CAH | H2 | 108.5° | 109.7° |
| CAH | NAI | H3 | 109.3° | 111.0° |
| H1 | CAH | H2 | 109.5° | 109.6° |
| H5 | CAG | H6 | 109.5° | 109.3° |
| H11 | CAB | H12 | 109.5° | 109.4° |
| H11 | CAB | H13 | 109.4° | 109.5° |
| H12 | CAB | H13 | 109.5° | 109.5° |
| H14 | CAA | H15 | 109.5° | 109.6° |
| H14 | CAA | H16 | 109.5° | 109.4° |
| H15 | CAA | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAD | CAF | H9 | 180.0° | 180.0° |
| CAD | CAC | CAE | H8 | 180.0° | 179.9° |
| CAC | CAD | CAF | CAK | 0.5° | 0.1° |
| CAD | CAC | CAE | CAJ | 1.2° | 0.0° |
| CAD | CAC | CAE | H7 | 178.8° | 180.0° |
| CAC | CAD | CAF | H10 | 179.5° | 180.0° |
| CAF | CAD | CAC | CAE | 0.7° | 0.0° |
| CAD | CAF | CAK | H10 | 180.0° | 179.9° |
| CAD | CAF | CAK | CAJ | 1.2° | 0.2° |
| CAD | CAF | CAK | CAL | 179.8° | 179.6° |
| CAF | CAD | CAC | H8 | 179.3° | 179.9° |
| CAC | CAE | CAJ | H7 | 180.0° | 180.0° |
| CAC | CAE | CAJ | CAK | 0.4° | 0.2° |
| CAC | CAE | CAJ | CAG | 179.5° | 179.8° |
| CAE | CAC | CAD | H9 | 179.3° | 180.0° |
| CAF | CAK | CAJ | CAE | 0.8° | 0.3° |
| CAF | CAK | CAL | CAB | 47.7° | 43.2° |
| CAF | CAK | CAJ | CAL | 178.5° | 179.8° |
| CAF | CAK | CAJ | CAG | 179.3° | 179.7° |
| CAF | CAK | CAL | CAA | 71.2° | 76.6° |
| CAF | CAK | CAL | CAH | 169.4° | 163.3° |
| CAK | CAF | CAD | H9 | 179.5° | 179.9° |
| CAE | CAJ | CAK | CAG | 179.9° | 180.0° |
| CAE | CAJ | CAK | CAL | 179.3° | 179.5° |
| CAE | CAJ | CAG | NAI | 161.7° | 162.5° |
| CAE | CAJ | CAG | H5 | 77.7° | 42.1° |
| CAE | CAJ | CAG | H6 | 41.1° | 77.3° |
| CAJ | CAE | CAC | H8 | 178.8° | 180.0° |
| CAB | CAL | CAK | CAJ | 133.8° | 137.0° |
| CAB | CAL | CAK | CAA | 118.9° | 119.8° |
| CAB | CAL | CAK | CAH | 121.7° | 120.0° |
| CAB | CAL | CAA | CAH | 118.5° | 119.7° |
| CAB | CAL | CAH | NAI | 163.8° | 170.5° |
| CAB | CAL | CAH | H1 | 75.6° | 50.8° |
| CAB | CAL | CAH | H2 | 43.3° | 69.7° |
| CAL | CAB | H11 | H12 | 120.0° | 120.0° |
| CAL | CAB | H11 | H13 | 120.0° | 120.0° |
| CAL | CAB | H12 | H13 | 120.0° | 120.0° |
| CAB | CAL | CAA | H14 | 180.0° | 59.9° |
| CAB | CAL | CAA | H15 | 60.0° | 60.2° |
| CAB | CAL | CAA | H16 | 60.0° | 179.8° |
| CAJ | CAK | CAL | CAA | 107.3° | 103.2° |
| CAJ | CAK | CAL | CAH | 12.0° | 16.9° |
| CAK | CAJ | CAG | NAI | 18.4° | 17.5° |
| CAK | CAJ | CAG | H5 | 102.2° | 137.9° |
| CAK | CAJ | CAG | H6 | 139.0° | 102.7° |
| CAK | CAJ | CAE | H7 | 179.6° | 179.8° |
| CAJ | CAK | CAF | H10 | 178.7° | 179.8° |
| CAL | CAK | CAJ | CAG | 0.8° | 0.5° |
| CAK | CAL | CAA | CAH | 122.1° | 120.5° |
| CAK | CAL | CAH | NAI | 42.0° | 50.4° |
| CAK | CAL | CAH | H1 | 162.5° | 69.3° |
| CAK | CAL | CAH | H2 | 78.6° | 170.2° |
| CAL | CAK | CAF | H10 | 0.2° | 0.4° |
| CAK | CAL | CAB | H11 | 180.0° | 60.0° |
| CAK | CAL | CAB | H12 | 60.0° | 179.9° |
| CAK | CAL | CAB | H13 | 60.0° | 60.0° |
| CAK | CAL | CAA | H14 | 60.6° | 60.0° |
| CAK | CAL | CAA | H15 | 59.4° | 180.0° |
| CAK | CAL | CAA | H16 | 179.4° | 60.0° |
| CAJ | CAG | NAI | H5 | 120.6° | 120.3° |
| CAJ | CAG | NAI | H6 | 120.6° | 120.1° |
| CAJ | CAG | NAI | CAH | 46.9° | 52.5° |
| CAJ | CAG | NAI | H3 | 167.0° | 176.0° |
| CAJ | CAG | H5 | H6 | 118.2° | 119.3° |
| CAG | CAJ | CAE | H7 | 0.5° | 0.2° |
| CAA | CAL | CAH | NAI | 78.0° | 69.8° |
| CAA | CAL | CAH | H1 | 42.5° | 170.6° |
| CAA | CAL | CAH | H2 | 161.4° | 50.0° |
| CAA | CAL | CAB | H11 | 61.0° | 179.9° |
| CAA | CAL | CAB | H12 | 59.0° | 60.2° |
| CAA | CAL | CAB | H13 | 179.0° | 59.8° |
| CAL | CAA | H14 | H15 | 120.0° | 120.0° |
| CAL | CAA | H14 | H16 | 120.0° | 119.9° |
| CAL | CAA | H15 | H16 | 120.0° | 120.0° |
| CAL | CAH | NAI | CAG | 59.9° | 71.2° |
| CAL | CAH | NAI | H1 | 120.5° | 119.6° |
| CAL | CAH | NAI | H2 | 120.5° | 120.0° |
| CAL | CAH | H1 | H2 | 118.3° | 120.6° |
| CAL | CAH | NAI | H3 | 180.0° | 165.3° |
| CAH | CAL | CAB | H11 | 56.6° | 60.4° |
| CAH | CAL | CAB | H12 | 176.6° | 59.5° |
| CAH | CAL | CAB | H13 | 63.4° | 179.5° |
| CAH | CAL | CAA | H14 | 61.5° | 179.5° |
| CAH | CAL | CAA | H15 | 178.5° | 59.5° |
| CAH | CAL | CAA | H16 | 58.5° | 60.5° |
| CAG | NAI | CAH | H3 | 120.1° | 123.4° |
| CAG | NAI | CAH | H1 | 179.6° | 48.4° |
| CAG | NAI | CAH | H2 | 60.6° | 168.8° |
| NAI | CAG | H5 | H6 | 118.2° | 119.6° |
| NAI | CAH | H1 | H2 | 118.3° | 120.4° |
| CAH | NAI | CAG | H5 | 73.7° | 172.8° |
| CAH | NAI | CAG | H6 | 167.5° | 67.6° |
| H1 | CAH | NAI | H3 | 59.4° | 75.0° |
| H2 | CAH | NAI | H3 | 59.5° | 45.4° |
| H3 | NAI | CAG | H5 | 46.4° | 63.7° |
| H3 | NAI | CAG | H6 | 72.4° | 55.9° |
| H7 | CAE | CAC | H8 | 1.2° | 0.0° |
| H8 | CAC | CAD | H9 | 0.7° | 0.1° |
| H9 | CAD | CAF | H10 | 0.5° | 0.0° |
| H11 | CAB | H12 | H13 | 120.0° | 120.0° |
| H14 | CAA | H15 | H16 | 120.0° | 120.0° |
