1HU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | NAJ | sing | 1.37Å | 1.34Å | Aromatic |
| CAF | CAK | doub | 1.34Å | 1.44Å | Aromatic |
| NAJ | CAL | sing | 1.38Å | 1.32Å | Aromatic |
| CAH | CAK | sing | 1.51Å | 1.51Å | |
| CAH | CAG | sing | 1.53Å | 1.51Å | |
| CAK | CAM | sing | 1.47Å | 1.42Å | Aromatic |
| CAL | CAM | doub | 1.41Å | 1.36Å | Aromatic |
| CAL | CAD | sing | 1.39Å | 1.38Å | Aromatic |
| CAM | CAE | sing | 1.40Å | 1.39Å | Aromatic |
| CAG | NAI | sing | 1.47Å | 1.44Å | |
| CAD | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAC | doub | 1.37Å | 1.39Å | Aromatic |
| CAB | CAC | sing | 1.39Å | 1.39Å | Aromatic |
| NAI | CAA | sing | 1.47Å | 1.44Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| NAI | H4 | sing | 1.01Å | 1.00Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAH | H8 | sing | 1.09Å | 1.10Å | |
| CAH | H9 | sing | 1.09Å | 1.10Å | |
| CAE | H10 | sing | 1.08Å | 1.08Å | |
| CAC | H11 | sing | 1.08Å | 1.08Å | |
| CAB | H12 | sing | 1.08Å | 1.08Å | |
| CAD | H13 | sing | 1.08Å | 1.08Å | |
| NAJ | H14 | sing | 0.97Å | 1.00Å | |
| CAF | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAJ | CAF | CAK | 108.3° | 109.9° |
| CAF | NAJ | CAL | 108.5° | 109.9° |
| CAF | NAJ | H14 | 125.8° | 125.1° |
| NAJ | CAF | H15 | 125.8° | 125.1° |
| CAF | CAK | CAH | 129.7° | 126.5° |
| CAF | CAK | CAM | 105.1° | 107.0° |
| CAK | CAF | H15 | 125.8° | 125.0° |
| NAJ | CAL | CAM | 112.7° | 107.1° |
| NAJ | CAL | CAD | 125.7° | 133.5° |
| CAL | NAJ | H14 | 125.8° | 125.0° |
| CAK | CAH | CAG | 120.3° | 109.5° |
| CAH | CAK | CAM | 125.2° | 126.5° |
| CAK | CAH | H8 | 106.7° | 109.5° |
| CAK | CAH | H9 | 106.7° | 109.4° |
| CAH | CAG | NAI | 122.2° | 109.5° |
| CAH | CAG | H6 | 106.2° | 109.5° |
| CAH | CAG | H7 | 106.2° | 109.5° |
| CAG | CAH | H8 | 106.7° | 109.5° |
| CAG | CAH | H9 | 106.7° | 109.5° |
| CAK | CAM | CAL | 105.4° | 106.0° |
| CAK | CAM | CAE | 134.5° | 134.1° |
| CAM | CAL | CAD | 121.5° | 119.4° |
| CAL | CAM | CAE | 120.2° | 119.9° |
| CAL | CAD | CAB | 118.9° | 119.8° |
| CAL | CAD | H13 | 120.5° | 120.2° |
| CAM | CAE | CAC | 119.4° | 119.8° |
| CAM | CAE | H10 | 120.3° | 120.1° |
| CAG | NAI | CAA | 112.2° | 111.0° |
| CAG | NAI | H4 | 108.8° | 111.0° |
| NAI | CAG | H6 | 106.2° | 109.5° |
| NAI | CAG | H7 | 106.2° | 109.5° |
| CAD | CAB | CAC | 120.0° | 120.7° |
| CAD | CAB | H12 | 120.0° | 119.7° |
| CAB | CAD | H13 | 120.5° | 120.1° |
| CAE | CAC | CAB | 120.0° | 120.5° |
| CAC | CAE | H10 | 120.3° | 120.2° |
| CAE | CAC | H11 | 120.0° | 119.7° |
| CAB | CAC | H11 | 120.0° | 119.8° |
| CAC | CAB | H12 | 120.0° | 119.6° |
| NAI | CAA | H1 | 109.5° | 109.5° |
| NAI | CAA | H2 | 109.5° | 109.5° |
| NAI | CAA | H3 | 109.5° | 109.4° |
| CAA | NAI | H4 | 108.8° | 111.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H6 | CAG | H7 | 109.5° | 109.5° |
| H8 | CAH | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAJ | CAF | CAK | H15 | 180.0° | 179.6° |
| CAF | NAJ | CAL | H14 | 180.0° | 179.9° |
| NAJ | CAF | CAK | CAH | 179.2° | 179.8° |
| NAJ | CAF | CAK | CAM | 0.0° | 0.4° |
| CAF | NAJ | CAL | CAM | 0.7° | 0.2° |
| CAF | NAJ | CAL | CAD | 179.0° | 179.8° |
| CAK | CAF | NAJ | CAL | 0.4° | 0.4° |
| CAF | CAK | CAH | CAM | 179.0° | 179.8° |
| CAF | CAK | CAH | CAG | 124.8° | 95.3° |
| CAF | CAK | CAM | CAL | 0.4° | 0.2° |
| CAF | CAK | CAM | CAE | 179.4° | 179.7° |
| CAF | CAK | CAH | H8 | 113.7° | 144.7° |
| CAF | CAK | CAH | H9 | 3.3° | 24.8° |
| CAK | CAF | NAJ | H14 | 179.6° | 179.7° |
| NAJ | CAL | CAM | CAK | 0.7° | 0.0° |
| NAJ | CAL | CAM | CAD | 179.7° | 180.0° |
| NAJ | CAL | CAM | CAE | 179.9° | 179.9° |
| NAJ | CAL | CAD | CAB | 179.8° | 180.0° |
| NAJ | CAL | CAD | H13 | 0.1° | 0.0° |
| CAL | NAJ | CAF | H15 | 179.6° | 180.0° |
| CAK | CAH | CAG | H8 | 121.5° | 120.0° |
| CAK | CAH | CAG | H9 | 121.5° | 120.0° |
| CAH | CAK | CAM | CAL | 178.8° | 180.0° |
| CAH | CAK | CAM | CAE | 0.2° | 0.1° |
| CAK | CAH | CAG | NAI | 36.0° | 180.0° |
| CAK | CAH | CAG | H6 | 85.7° | 60.0° |
| CAK | CAH | CAG | H7 | 157.8° | 60.0° |
| CAK | CAH | H8 | H9 | 115.1° | 119.9° |
| CAH | CAK | CAF | H15 | 0.8° | 0.2° |
| CAG | CAH | CAK | CAM | 54.2° | 85.0° |
| CAH | CAG | NAI | H6 | 121.8° | 120.0° |
| CAH | CAG | NAI | H7 | 121.7° | 120.0° |
| CAH | CAG | NAI | CAA | 111.1° | 180.0° |
| CAH | CAG | NAI | H4 | 128.5° | 56.0° |
| CAH | CAG | H6 | H7 | 114.3° | 120.0° |
| CAG | CAH | H8 | H9 | 115.1° | 120.1° |
| CAK | CAM | CAL | CAE | 179.2° | 179.9° |
| CAK | CAM | CAL | CAD | 179.0° | 180.0° |
| CAK | CAM | CAE | CAC | 178.9° | 180.0° |
| CAM | CAK | CAH | H8 | 67.3° | 35.0° |
| CAM | CAK | CAH | H9 | 175.7° | 155.0° |
| CAK | CAM | CAE | H10 | 1.1° | 0.1° |
| CAM | CAK | CAF | H15 | 180.0° | 180.0° |
| CAM | CAL | CAD | CAB | 0.2° | 0.1° |
| CAL | CAM | CAE | CAC | 0.1° | 0.1° |
| CAL | CAM | CAE | H10 | 179.9° | 180.0° |
| CAM | CAL | CAD | H13 | 179.8° | 180.0° |
| CAM | CAL | NAJ | H14 | 179.3° | 179.9° |
| CAD | CAL | CAM | CAE | 0.2° | 0.1° |
| CAL | CAD | CAB | H13 | 180.0° | 180.0° |
| CAL | CAD | CAB | CAC | 0.1° | 0.1° |
| CAL | CAD | CAB | H12 | 179.9° | 180.0° |
| CAD | CAL | NAJ | H14 | 1.0° | 0.1° |
| CAM | CAE | CAC | H10 | 180.0° | 179.9° |
| CAM | CAE | CAC | CAB | 0.0° | 0.1° |
| CAM | CAE | CAC | H11 | 180.0° | 180.0° |
| CAG | NAI | CAA | H4 | 120.4° | 123.9° |
| CAG | NAI | CAA | H1 | 180.0° | 60.1° |
| CAG | NAI | CAA | H2 | 60.0° | 60.0° |
| CAG | NAI | CAA | H3 | 60.0° | 180.0° |
| NAI | CAG | H6 | H7 | 114.3° | 120.0° |
| NAI | CAG | CAH | H8 | 157.5° | 60.0° |
| NAI | CAG | CAH | H9 | 85.5° | 60.0° |
| CAD | CAB | CAC | CAE | 0.0° | 0.1° |
| CAD | CAB | CAC | H12 | 180.0° | 180.0° |
| CAD | CAB | CAC | H11 | 180.0° | 180.0° |
| CAE | CAC | CAB | H11 | 180.0° | 179.9° |
| CAE | CAC | CAB | H12 | 180.0° | 180.0° |
| CAB | CAC | CAE | H10 | 180.0° | 180.0° |
| CAC | CAB | CAD | H13 | 179.9° | 180.0° |
| NAI | CAA | H1 | H2 | 120.0° | 120.0° |
| NAI | CAA | H1 | H3 | 120.0° | 119.9° |
| NAI | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | NAI | CAG | H6 | 10.6° | 60.0° |
| CAA | NAI | CAG | H7 | 127.1° | 60.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | NAI | H4 | 59.6° | 176.0° |
| H2 | CAA | NAI | H4 | 179.6° | 63.9° |
| H3 | CAA | NAI | H4 | 60.4° | 56.1° |
| H4 | NAI | CAG | H6 | 109.8° | 64.0° |
| H4 | NAI | CAG | H7 | 6.7° | 176.0° |
| H6 | CAG | CAH | H8 | 35.8° | 180.0° |
| H6 | CAG | CAH | H9 | 152.8° | 60.0° |
| H7 | CAG | CAH | H8 | 80.7° | 60.0° |
| H7 | CAG | CAH | H9 | 36.3° | 180.0° |
| H10 | CAE | CAC | H11 | 0.0° | 0.1° |
| H11 | CAC | CAB | H12 | 0.0° | 0.1° |
| H12 | CAB | CAD | H13 | 0.1° | 0.0° |
| H14 | NAJ | CAF | H15 | 0.4° | 0.1° |
