3VS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CAK | sing | 1.35Å | 1.33Å | |
| OAB | CAK | doub | 1.22Å | 1.22Å | |
| CAK | CAL | sing | 1.48Å | 1.40Å | |
| CAE | CAL | doub | 1.40Å | 1.39Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAD | sing | 1.40Å | 1.39Å | Aromatic |
| CAG | CAM | doub | 1.39Å | 1.40Å | Aromatic |
| CAD | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAM | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | NAN | sing | 1.40Å | 1.34Å | |
| NAN | CAI | sing | 1.36Å | 1.33Å | Aromatic |
| NAN | CAH | sing | 1.37Å | 1.33Å | Aromatic |
| CAI | NAJ | doub | 1.30Å | 1.34Å | Aromatic |
| CAH | CAC | doub | 1.35Å | 1.33Å | Aromatic |
| NAJ | CAC | sing | 1.34Å | 1.33Å | Aromatic |
| CAF | H1 | sing | 1.08Å | 1.08Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| NAA | H3 | sing | 0.97Å | 1.00Å | |
| NAA | H4 | sing | 0.97Å | 1.00Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| CAH | H7 | sing | 1.08Å | 1.08Å | |
| CAC | H8 | sing | 1.08Å | 1.08Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | CAK | OAB | 122.2° | 120.0° |
| NAA | CAK | CAL | 117.0° | 120.0° |
| CAK | NAA | H3 | 120.0° | 120.0° |
| CAK | NAA | H4 | 120.0° | 120.0° |
| OAB | CAK | CAL | 120.5° | 120.0° |
| CAK | CAL | CAE | 121.3° | 120.1° |
| CAK | CAL | CAD | 120.1° | 120.1° |
| CAL | CAE | CAG | 120.6° | 119.9° |
| CAE | CAL | CAD | 118.5° | 119.8° |
| CAL | CAE | H5 | 119.7° | 120.0° |
| CAE | CAG | CAM | 120.8° | 120.1° |
| CAG | CAE | H5 | 119.7° | 120.0° |
| CAE | CAG | H6 | 119.6° | 120.0° |
| CAL | CAD | CAF | 120.9° | 119.9° |
| CAL | CAD | H2 | 119.6° | 120.0° |
| CAG | CAM | CAF | 118.9° | 120.2° |
| CAG | CAM | NAN | 119.4° | 119.9° |
| CAM | CAG | H6 | 119.6° | 120.0° |
| CAD | CAF | CAM | 120.1° | 120.1° |
| CAD | CAF | H1 | 120.0° | 119.9° |
| CAF | CAD | H2 | 119.5° | 120.1° |
| CAF | CAM | NAN | 121.6° | 119.9° |
| CAM | CAF | H1 | 120.0° | 120.0° |
| CAM | NAN | CAI | 126.8° | 126.5° |
| CAM | NAN | CAH | 125.6° | 126.5° |
| CAI | NAN | CAH | 107.4° | 107.0° |
| NAN | CAI | NAJ | 108.4° | 108.5° |
| NAN | CAI | H9 | 125.8° | 125.8° |
| NAN | CAH | CAC | 108.6° | 106.8° |
| NAN | CAH | H7 | 125.7° | 126.6° |
| CAI | NAJ | CAC | 107.1° | 109.4° |
| NAJ | CAI | H9 | 125.8° | 125.7° |
| CAH | CAC | NAJ | 108.5° | 108.2° |
| CAC | CAH | H7 | 125.7° | 126.6° |
| CAH | CAC | H8 | 125.7° | 125.9° |
| NAJ | CAC | H8 | 125.8° | 125.9° |
| H3 | NAA | H4 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | CAK | OAB | CAL | 174.2° | 179.9° |
| NAA | CAK | CAL | CAE | 5.7° | 0.0° |
| NAA | CAK | CAL | CAD | 177.4° | 180.0° |
| CAK | NAA | H3 | H4 | 180.0° | 180.0° |
| OAB | CAK | CAL | CAE | 168.8° | 179.9° |
| OAB | CAK | CAL | CAD | 8.1° | 0.1° |
| OAB | CAK | NAA | H3 | 0.0° | 179.9° |
| OAB | CAK | NAA | H4 | 180.0° | 0.0° |
| CAK | CAL | CAE | CAD | 177.0° | 180.0° |
| CAK | CAL | CAE | CAG | 179.2° | 180.0° |
| CAK | CAL | CAD | CAF | 179.7° | 180.0° |
| CAK | CAL | CAD | H2 | 0.3° | 0.0° |
| CAL | CAK | NAA | H3 | 174.4° | 0.0° |
| CAL | CAK | NAA | H4 | 5.6° | 180.0° |
| CAK | CAL | CAE | H5 | 0.9° | 0.0° |
| CAL | CAE | CAG | H5 | 180.0° | 179.9° |
| CAL | CAE | CAG | CAM | 2.1° | 0.2° |
| CAE | CAL | CAD | CAF | 3.3° | 0.0° |
| CAE | CAL | CAD | H2 | 176.7° | 180.0° |
| CAL | CAE | CAG | H6 | 177.9° | 180.0° |
| CAG | CAE | CAL | CAD | 2.2° | 0.0° |
| CAE | CAG | CAM | H6 | 180.0° | 179.8° |
| CAE | CAG | CAM | CAF | 3.0° | 0.4° |
| CAE | CAG | CAM | NAN | 178.7° | 180.0° |
| CAL | CAD | CAF | H2 | 180.0° | 180.0° |
| CAL | CAD | CAF | CAM | 4.3° | 0.2° |
| CAL | CAD | CAF | H1 | 175.7° | 180.0° |
| CAD | CAL | CAE | H5 | 177.8° | 180.0° |
| CAG | CAM | CAF | CAD | 4.0° | 0.4° |
| CAG | CAM | CAF | NAN | 175.6° | 179.5° |
| CAG | CAM | NAN | CAI | 4.6° | 0.0° |
| CAG | CAM | NAN | CAH | 169.6° | 179.8° |
| CAG | CAM | CAF | H1 | 176.0° | 179.7° |
| CAM | CAG | CAE | H5 | 177.9° | 179.7° |
| CAD | CAF | CAM | H1 | 180.0° | 179.8° |
| CAD | CAF | CAM | NAN | 179.7° | 180.0° |
| CAF | CAM | NAN | CAI | 179.8° | 179.5° |
| CAF | CAM | NAN | CAH | 6.0° | 0.2° |
| CAM | CAF | CAD | H2 | 175.7° | 179.8° |
| CAF | CAM | CAG | H6 | 177.0° | 179.8° |
| CAM | NAN | CAI | CAH | 175.0° | 179.8° |
| CAM | NAN | CAI | NAJ | 178.3° | 179.8° |
| CAM | NAN | CAH | CAC | 177.8° | 180.0° |
| NAN | CAM | CAF | H1 | 0.3° | 0.2° |
| NAN | CAM | CAG | H6 | 1.3° | 0.2° |
| CAM | NAN | CAH | H7 | 2.2° | 0.0° |
| CAM | NAN | CAI | H9 | 1.6° | 0.0° |
| NAN | CAI | NAJ | H9 | 180.0° | 179.9° |
| CAI | NAN | CAH | CAC | 2.7° | 0.2° |
| NAN | CAI | NAJ | CAC | 2.7° | 0.4° |
| CAI | NAN | CAH | H7 | 177.3° | 179.8° |
| CAH | NAN | CAI | NAJ | 3.3° | 0.4° |
| NAN | CAH | CAC | H7 | 180.0° | 180.0° |
| NAN | CAH | CAC | NAJ | 1.0° | 0.0° |
| NAN | CAH | CAC | H8 | 179.0° | 180.0° |
| CAH | NAN | CAI | H9 | 176.6° | 179.8° |
| CAI | NAJ | CAC | CAH | 1.1° | 0.3° |
| CAI | NAJ | CAC | H8 | 178.9° | 179.8° |
| CAH | CAC | NAJ | H8 | 180.0° | 180.0° |
| NAJ | CAC | CAH | H7 | 179.0° | 180.0° |
| CAC | NAJ | CAI | H9 | 177.3° | 179.8° |
| H1 | CAF | CAD | H2 | 4.3° | 0.1° |
| H5 | CAE | CAG | H6 | 2.1° | 0.1° |
| H7 | CAH | CAC | H8 | 1.0° | 0.0° |
