VOH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | OAI | sing | 1.43Å | 1.42Å | |
| OAC | CAG | sing | 1.43Å | 1.45Å | |
| OAI | CAL | sing | 1.36Å | 1.36Å | |
| CAF | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAJ | sing | 1.51Å | 1.33Å | |
| CAL | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | OAH | sing | 1.36Å | 1.35Å | |
| CAK | CAE | doub | 1.39Å | 1.39Å | Aromatic |
| CAD | CAE | sing | 1.38Å | 1.37Å | Aromatic |
| CAA | OAH | sing | 1.43Å | 1.43Å | |
| CAB | H1 | sing | 1.09Å | 1.10Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.09Å | 1.10Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| OAC | H7 | sing | 0.97Å | 0.95Å | |
| CAD | H8 | sing | 1.08Å | 1.08Å | |
| CAE | H9 | sing | 1.08Å | 1.08Å | |
| CAA | H10 | sing | 1.09Å | 1.10Å | |
| CAA | H11 | sing | 1.09Å | 1.10Å | |
| CAA | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | OAI | CAL | 111.6° | 117.0° |
| OAI | CAB | H1 | 109.5° | 109.4° |
| OAI | CAB | H2 | 109.5° | 109.5° |
| OAI | CAB | H3 | 109.5° | 109.4° |
| OAC | CAG | CAJ | 109.3° | 109.5° |
| OAC | CAG | H5 | 109.5° | 109.5° |
| OAC | CAG | H6 | 109.5° | 109.4° |
| CAG | OAC | H7 | 109.5° | 114.0° |
| OAI | CAL | CAF | 122.7° | 120.1° |
| OAI | CAL | CAK | 116.8° | 120.1° |
| CAL | CAF | CAJ | 117.9° | 120.0° |
| CAF | CAL | CAK | 120.5° | 119.9° |
| CAL | CAF | H4 | 121.1° | 120.0° |
| CAF | CAJ | CAG | 121.1° | 120.0° |
| CAF | CAJ | CAD | 121.6° | 120.1° |
| CAJ | CAF | H4 | 121.0° | 119.9° |
| CAG | CAJ | CAD | 117.3° | 119.9° |
| CAJ | CAG | H5 | 109.5° | 109.5° |
| CAJ | CAG | H6 | 109.5° | 109.5° |
| CAL | CAK | OAH | 116.0° | 120.1° |
| CAL | CAK | CAE | 121.1° | 119.8° |
| CAJ | CAD | CAE | 120.2° | 120.1° |
| CAJ | CAD | H8 | 119.9° | 119.9° |
| OAH | CAK | CAE | 122.9° | 120.1° |
| CAK | OAH | CAA | 111.8° | 117.0° |
| CAK | CAE | CAD | 118.7° | 120.0° |
| CAK | CAE | H9 | 120.6° | 120.0° |
| CAE | CAD | H8 | 119.9° | 120.0° |
| CAD | CAE | H9 | 120.6° | 120.0° |
| OAH | CAA | H10 | 109.5° | 109.5° |
| OAH | CAA | H11 | 109.5° | 109.4° |
| OAH | CAA | H12 | 109.5° | 109.5° |
| H1 | CAB | H2 | 109.5° | 109.5° |
| H1 | CAB | H3 | 109.4° | 109.4° |
| H2 | CAB | H3 | 109.5° | 109.5° |
| H5 | CAG | H6 | 109.5° | 109.5° |
| H10 | CAA | H11 | 109.5° | 109.5° |
| H10 | CAA | H12 | 109.5° | 109.5° |
| H11 | CAA | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | OAI | CAL | CAF | 73.8° | 0.3° |
| CAB | OAI | CAL | CAK | 107.0° | 180.0° |
| OAI | CAB | H1 | H2 | 120.0° | 120.0° |
| OAI | CAB | H1 | H3 | 120.0° | 119.9° |
| OAI | CAB | H2 | H3 | 120.0° | 120.0° |
| OAC | CAG | CAJ | CAF | 116.7° | 90.0° |
| OAC | CAG | CAJ | H5 | 120.0° | 120.0° |
| OAC | CAG | CAJ | H6 | 120.0° | 119.9° |
| OAC | CAG | CAJ | CAD | 64.3° | 90.0° |
| OAC | CAG | H5 | H6 | 120.1° | 120.0° |
| OAI | CAL | CAF | CAK | 179.1° | 179.7° |
| OAI | CAL | CAF | CAJ | 179.7° | 180.0° |
| OAI | CAL | CAK | OAH | 1.0° | 0.0° |
| OAI | CAL | CAK | CAE | 179.7° | 179.8° |
| CAL | OAI | CAB | H1 | 180.0° | 179.9° |
| CAL | OAI | CAB | H2 | 60.0° | 60.0° |
| CAL | OAI | CAB | H3 | 60.0° | 60.0° |
| OAI | CAL | CAF | H4 | 0.2° | 0.1° |
| CAL | CAF | CAJ | H4 | 180.0° | 179.9° |
| CAL | CAF | CAJ | CAG | 179.8° | 180.0° |
| CAL | CAF | CAJ | CAD | 0.9° | 0.0° |
| CAF | CAL | CAK | OAH | 179.8° | 179.7° |
| CAF | CAL | CAK | CAE | 0.5° | 0.6° |
| CAF | CAJ | CAG | CAD | 179.0° | 180.0° |
| CAJ | CAF | CAL | CAK | 0.6° | 0.3° |
| CAF | CAJ | CAD | CAE | 1.2° | 0.0° |
| CAF | CAJ | CAG | H5 | 3.2° | 150.0° |
| CAF | CAJ | CAG | H6 | 123.3° | 29.9° |
| CAF | CAJ | CAD | H8 | 178.8° | 180.0° |
| CAG | CAJ | CAD | CAE | 179.9° | 180.0° |
| CAG | CAJ | CAF | H4 | 0.2° | 0.0° |
| CAJ | CAG | H5 | H6 | 120.1° | 120.0° |
| CAJ | CAG | OAC | H7 | 180.0° | 179.9° |
| CAG | CAJ | CAD | H8 | 0.1° | 0.0° |
| CAL | CAK | OAH | CAE | 179.2° | 179.7° |
| CAL | CAK | CAE | CAD | 0.7° | 0.5° |
| CAL | CAK | OAH | CAA | 129.3° | 180.0° |
| CAK | CAL | CAF | H4 | 179.4° | 179.8° |
| CAL | CAK | CAE | H9 | 179.3° | 179.7° |
| CAJ | CAD | CAE | CAK | 1.0° | 0.3° |
| CAJ | CAD | CAE | H8 | 180.0° | 180.0° |
| CAD | CAJ | CAF | H4 | 179.1° | 179.9° |
| CAD | CAJ | CAG | H5 | 175.7° | 30.0° |
| CAD | CAJ | CAG | H6 | 55.7° | 150.0° |
| CAJ | CAD | CAE | H9 | 179.0° | 180.0° |
| OAH | CAK | CAE | CAD | 179.9° | 179.7° |
| OAH | CAK | CAE | H9 | 0.1° | 0.0° |
| CAK | OAH | CAA | H10 | 180.0° | 60.0° |
| CAK | OAH | CAA | H11 | 60.0° | 180.0° |
| CAK | OAH | CAA | H12 | 60.0° | 60.0° |
| CAK | CAE | CAD | H9 | 180.0° | 179.8° |
| CAE | CAK | OAH | CAA | 49.9° | 0.2° |
| CAK | CAE | CAD | H8 | 179.0° | 179.7° |
| OAH | CAA | H10 | H11 | 120.0° | 120.0° |
| OAH | CAA | H10 | H12 | 120.0° | 120.0° |
| OAH | CAA | H11 | H12 | 120.0° | 120.0° |
| H1 | CAB | H2 | H3 | 120.0° | 120.0° |
| H5 | CAG | OAC | H7 | 60.1° | 60.0° |
| H6 | CAG | OAC | H7 | 60.0° | 60.0° |
| H8 | CAD | CAE | H9 | 1.0° | 0.0° |
| H10 | CAA | H11 | H12 | 120.0° | 120.0° |
