0OC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | NAJ | sing | 1.46Å | 1.47Å | |
| CAB | NAJ | sing | 1.47Å | 1.46Å | |
| NAJ | SAK | sing | 1.66Å | 1.81Å | |
| OAC | SAK | doub | 1.42Å | 1.56Å | |
| SAK | OAD | doub | 1.42Å | 1.52Å | |
| SAK | CAI | sing | 1.76Å | 1.81Å | |
| CAI | CAG | doub | 1.33Å | 1.35Å | Aromatic |
| CAI | CAF | sing | 1.38Å | 1.37Å | Aromatic |
| CAG | SAH | sing | 1.76Å | 1.72Å | Aromatic |
| CAF | CAE | doub | 1.33Å | 1.39Å | Aromatic |
| CAE | SAH | sing | 1.76Å | 1.80Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAF | H7 | sing | 1.08Å | 1.08Å | |
| CAE | H8 | sing | 1.08Å | 1.08Å | |
| CAG | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | NAJ | CAB | 122.2° | 120.0° |
| CAA | NAJ | SAK | 115.7° | 120.0° |
| NAJ | CAA | H1 | 109.5° | 109.5° |
| NAJ | CAA | H2 | 109.5° | 109.5° |
| NAJ | CAA | H3 | 109.5° | 109.5° |
| CAB | NAJ | SAK | 115.8° | 120.0° |
| NAJ | CAB | H4 | 109.5° | 109.4° |
| NAJ | CAB | H5 | 109.5° | 109.4° |
| NAJ | CAB | H6 | 109.5° | 109.4° |
| NAJ | SAK | OAC | 112.1° | 106.4° |
| NAJ | SAK | OAD | 112.3° | 106.4° |
| NAJ | SAK | CAI | 95.0° | 107.2° |
| OAC | SAK | OAD | 118.9° | 123.2° |
| OAC | SAK | CAI | 106.1° | 106.4° |
| OAD | SAK | CAI | 109.4° | 106.4° |
| SAK | CAI | CAG | 116.4° | 122.5° |
| SAK | CAI | CAF | 123.2° | 122.6° |
| CAG | CAI | CAF | 120.3° | 114.9° |
| CAI | CAG | SAH | 102.4° | 109.6° |
| CAI | CAG | H9 | 128.8° | 125.2° |
| CAI | CAF | CAE | 116.9° | 114.9° |
| CAI | CAF | H7 | 121.5° | 122.5° |
| CAG | SAH | CAE | 99.5° | 91.0° |
| SAH | CAG | H9 | 128.8° | 125.2° |
| CAF | CAE | SAH | 100.7° | 109.6° |
| CAE | CAF | H7 | 121.5° | 122.5° |
| CAF | CAE | H8 | 129.7° | 125.2° |
| SAH | CAE | H8 | 129.7° | 125.2° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.4° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAB | H5 | 109.4° | 109.4° |
| H4 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | NAJ | CAB | SAK | 150.8° | 180.0° |
| CAA | NAJ | SAK | OAC | 7.8° | 156.5° |
| CAA | NAJ | SAK | OAD | 144.8° | 23.5° |
| CAA | NAJ | SAK | CAI | 101.9° | 90.0° |
| NAJ | CAA | H1 | H2 | 120.0° | 120.0° |
| NAJ | CAA | H1 | H3 | 120.0° | 120.0° |
| NAJ | CAA | H2 | H3 | 120.0° | 120.1° |
| CAA | NAJ | CAB | H4 | 180.0° | 90.0° |
| CAA | NAJ | CAB | H5 | 60.0° | 150.0° |
| CAA | NAJ | CAB | H6 | 60.0° | 30.0° |
| CAB | NAJ | SAK | OAC | 145.0° | 23.5° |
| CAB | NAJ | SAK | OAD | 8.0° | 156.5° |
| CAB | NAJ | SAK | CAI | 105.4° | 90.0° |
| CAB | NAJ | CAA | H1 | 180.0° | 180.0° |
| CAB | NAJ | CAA | H2 | 60.0° | 60.0° |
| CAB | NAJ | CAA | H3 | 60.0° | 60.0° |
| NAJ | CAB | H4 | H5 | 120.0° | 119.9° |
| NAJ | CAB | H4 | H6 | 120.0° | 120.0° |
| NAJ | CAB | H5 | H6 | 120.0° | 120.0° |
| NAJ | SAK | OAC | OAD | 133.9° | 123.0° |
| NAJ | SAK | OAC | CAI | 102.4° | 114.1° |
| NAJ | SAK | OAD | CAI | 104.1° | 114.1° |
| NAJ | SAK | CAI | CAG | 115.5° | 90.0° |
| NAJ | SAK | CAI | CAF | 68.3° | 89.7° |
| SAK | NAJ | CAA | H1 | 29.2° | 0.0° |
| SAK | NAJ | CAA | H2 | 149.2° | 119.9° |
| SAK | NAJ | CAA | H3 | 90.8° | 120.0° |
| SAK | NAJ | CAB | H4 | 29.2° | 89.9° |
| SAK | NAJ | CAB | H5 | 90.8° | 30.0° |
| SAK | NAJ | CAB | H6 | 149.2° | 150.0° |
| OAC | SAK | OAD | CAI | 122.1° | 122.9° |
| OAC | SAK | CAI | CAG | 0.8° | 23.6° |
| OAC | SAK | CAI | CAF | 177.0° | 156.7° |
| OAD | SAK | CAI | CAG | 128.7° | 156.5° |
| OAD | SAK | CAI | CAF | 47.5° | 23.8° |
| SAK | CAI | CAG | CAF | 176.3° | 179.7° |
| SAK | CAI | CAG | SAH | 179.7° | 179.9° |
| SAK | CAI | CAF | CAE | 178.7° | 180.0° |
| SAK | CAI | CAF | H7 | 1.3° | 0.0° |
| SAK | CAI | CAG | H9 | 0.3° | 0.0° |
| CAI | CAG | SAH | H9 | 180.0° | 179.9° |
| CAG | CAI | CAF | CAE | 5.2° | 0.2° |
| CAI | CAG | SAH | CAE | 1.6° | 0.3° |
| CAG | CAI | CAF | H7 | 174.8° | 179.8° |
| CAF | CAI | CAG | SAH | 3.9° | 0.4° |
| CAI | CAF | CAE | H7 | 180.0° | 180.0° |
| CAI | CAF | CAE | SAH | 3.1° | 0.0° |
| CAI | CAF | CAE | H8 | 176.9° | 180.0° |
| CAF | CAI | CAG | H9 | 176.1° | 179.8° |
| CAG | SAH | CAE | CAF | 0.8° | 0.2° |
| CAG | SAH | CAE | H8 | 179.2° | 179.9° |
| CAF | CAE | SAH | H8 | 180.0° | 179.9° |
| SAH | CAE | CAF | H7 | 176.9° | 180.0° |
| CAE | SAH | CAG | H9 | 178.4° | 179.8° |
| H1 | CAA | H2 | H3 | 120.0° | 119.9° |
| H4 | CAB | H5 | H6 | 120.0° | 120.1° |
| H7 | CAF | CAE | H8 | 3.1° | 0.0° |
