WM3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAH | doub | 1.38Å | 1.41Å | Aromatic |
| CAK | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.38Å | 1.41Å | Aromatic |
| NAC | NAA | sing | 1.37Å | 1.40Å | |
| NAC | SAD | sing | 1.66Å | 1.63Å | |
| CAJ | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| OAB | SAD | doub | 1.42Å | 1.40Å | |
| CAG | SAD | sing | 1.76Å | 1.61Å | |
| CAG | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| SAD | OAE | doub | 1.42Å | 1.43Å | |
| CAI | CAF | sing | 1.38Å | 1.41Å | Aromatic |
| NAC | H1 | sing | 0.97Å | 1.00Å | |
| NAA | H2 | sing | 1.01Å | 1.00Å | |
| NAA | H3 | sing | 1.01Å | 1.00Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| CAK | H6 | sing | 1.08Å | 1.08Å | |
| CAJ | H7 | sing | 1.08Å | 1.08Å | |
| CAI | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAK | CAJ | 120.9° | 120.0° |
| CAK | CAH | CAG | 118.5° | 120.0° |
| CAK | CAH | H5 | 120.8° | 120.0° |
| CAH | CAK | H6 | 119.6° | 120.0° |
| CAK | CAJ | CAI | 120.2° | 120.1° |
| CAJ | CAK | H6 | 119.5° | 120.0° |
| CAK | CAJ | H7 | 119.9° | 120.0° |
| CAH | CAG | SAD | 120.5° | 120.0° |
| CAH | CAG | CAF | 120.7° | 120.0° |
| CAG | CAH | H5 | 120.8° | 120.0° |
| NAA | NAC | SAD | 118.2° | 120.0° |
| NAA | NAC | H1 | 107.2° | 120.0° |
| NAC | NAA | H2 | 109.5° | 111.0° |
| NAC | NAA | H3 | 109.5° | 111.0° |
| NAC | SAD | OAB | 112.6° | 106.4° |
| NAC | SAD | CAG | 103.4° | 107.2° |
| NAC | SAD | OAE | 107.6° | 106.4° |
| SAD | NAC | H1 | 107.3° | 120.0° |
| CAJ | CAI | CAF | 119.0° | 120.0° |
| CAI | CAJ | H7 | 119.9° | 120.0° |
| CAJ | CAI | H8 | 120.5° | 120.0° |
| OAB | SAD | CAG | 115.2° | 106.4° |
| OAB | SAD | OAE | 112.4° | 123.2° |
| SAD | CAG | CAF | 118.8° | 120.0° |
| CAG | SAD | OAE | 104.8° | 106.4° |
| CAG | CAF | CAI | 120.8° | 120.0° |
| CAG | CAF | H4 | 119.6° | 120.0° |
| CAI | CAF | H4 | 119.6° | 120.1° |
| CAF | CAI | H8 | 120.5° | 120.0° |
| H2 | NAA | H3 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAK | CAJ | H6 | 180.0° | 179.9° |
| CAK | CAH | CAG | H5 | 180.0° | 180.0° |
| CAH | CAK | CAJ | CAI | 2.6° | 0.2° |
| CAK | CAH | CAG | SAD | 179.6° | 180.0° |
| CAK | CAH | CAG | CAF | 0.7° | 0.2° |
| CAH | CAK | CAJ | H7 | 177.4° | 180.0° |
| CAJ | CAK | CAH | CAG | 0.7° | 0.1° |
| CAK | CAJ | CAI | H7 | 180.0° | 179.7° |
| CAK | CAJ | CAI | CAF | 3.2° | 0.2° |
| CAJ | CAK | CAH | H5 | 179.3° | 180.0° |
| CAK | CAJ | CAI | H8 | 176.8° | 180.0° |
| CAH | CAG | SAD | NAC | 55.9° | 90.2° |
| CAH | CAG | SAD | OAB | 67.4° | 156.2° |
| CAH | CAG | SAD | CAF | 178.9° | 179.8° |
| CAH | CAG | SAD | OAE | 168.5° | 23.3° |
| CAH | CAG | CAF | CAI | 0.1° | 0.3° |
| CAH | CAG | CAF | H4 | 179.8° | 179.8° |
| CAG | CAH | CAK | H6 | 179.3° | 179.9° |
| NAA | NAC | SAD | H1 | 121.3° | 180.0° |
| NAA | NAC | SAD | OAB | 158.2° | 173.6° |
| NAA | NAC | SAD | CAG | 76.8° | 60.0° |
| NAA | NAC | SAD | OAE | 33.8° | 53.5° |
| NAC | NAA | H2 | H3 | 120.0° | 124.0° |
| NAC | SAD | OAB | CAG | 118.2° | 114.1° |
| NAC | SAD | OAB | OAE | 121.7° | 122.9° |
| NAC | SAD | CAG | OAE | 112.7° | 113.5° |
| NAC | SAD | CAG | CAF | 123.0° | 90.0° |
| SAD | NAC | NAA | H2 | 180.0° | 56.0° |
| SAD | NAC | NAA | H3 | 60.0° | 180.0° |
| CAJ | CAI | CAF | CAG | 1.8° | 0.1° |
| CAJ | CAI | CAF | H8 | 180.0° | 179.8° |
| CAJ | CAI | CAF | H4 | 178.2° | 179.9° |
| CAI | CAJ | CAK | H6 | 177.3° | 179.7° |
| OAB | SAD | CAG | OAE | 124.1° | 133.0° |
| OAB | SAD | CAG | CAF | 113.7° | 23.5° |
| OAB | SAD | NAC | H1 | 80.5° | 6.5° |
| SAD | CAG | CAF | CAI | 179.0° | 180.0° |
| CAG | SAD | NAC | H1 | 44.5° | 120.0° |
| SAD | CAG | CAF | H4 | 1.0° | 0.0° |
| SAD | CAG | CAH | H5 | 0.4° | 0.0° |
| CAF | CAG | SAD | OAE | 10.4° | 156.5° |
| CAG | CAF | CAI | H4 | 180.0° | 180.0° |
| CAF | CAG | CAH | H5 | 179.3° | 179.8° |
| CAG | CAF | CAI | H8 | 178.2° | 179.8° |
| OAE | SAD | NAC | H1 | 155.1° | 126.5° |
| CAF | CAI | CAJ | H7 | 176.8° | 179.9° |
| H1 | NAC | NAA | H2 | 58.7° | 123.9° |
| H1 | NAC | NAA | H3 | 61.3° | 0.0° |
| H4 | CAF | CAI | H8 | 1.8° | 0.2° |
| H5 | CAH | CAK | H6 | 0.7° | 0.1° |
| H6 | CAK | CAJ | H7 | 2.6° | 0.0° |
| H7 | CAJ | CAI | H8 | 3.2° | 0.3° |
