QMP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | PAK | sing | 1.82Å | 1.79Å | |
| OAC | PAK | doub | 1.48Å | 1.61Å | |
| PAK | OAI | sing | 1.61Å | 1.61Å | |
| PAK | OAB | sing | 1.61Å | 1.48Å | |
| CAG | CAJ | sing | 1.53Å | 1.53Å | |
| CAG | CAE | sing | 1.53Å | 1.53Å | |
| OAI | CAJ | sing | 1.43Å | 1.43Å | |
| CAJ | CAH | sing | 1.53Å | 1.53Å | |
| CAE | CAD | sing | 1.53Å | 1.53Å | |
| CAD | CAF | sing | 1.53Å | 1.53Å | |
| CAH | CAF | sing | 1.53Å | 1.53Å | |
| CAG | H1 | sing | 1.09Å | 1.10Å | |
| CAG | H2 | sing | 1.09Å | 1.10Å | |
| CAE | H3 | sing | 1.09Å | 1.10Å | |
| CAE | H4 | sing | 1.09Å | 1.10Å | |
| CAD | H5 | sing | 1.09Å | 1.10Å | |
| CAD | H6 | sing | 1.09Å | 1.10Å | |
| CAF | H7 | sing | 1.09Å | 1.10Å | |
| CAF | H8 | sing | 1.09Å | 1.10Å | |
| CAH | H9 | sing | 1.09Å | 1.10Å | |
| CAH | H10 | sing | 1.09Å | 1.10Å | |
| CAJ | H11 | sing | 1.09Å | 1.10Å | |
| CAA | H12 | sing | 1.09Å | 1.10Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å | |
| OAB | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | PAK | OAC | 106.7° | 109.5° |
| CAA | PAK | OAI | 105.7° | 109.5° |
| CAA | PAK | OAB | 112.6° | 109.5° |
| PAK | CAA | H12 | 109.5° | 109.4° |
| PAK | CAA | H13 | 109.5° | 109.5° |
| PAK | CAA | H14 | 109.4° | 109.5° |
| OAC | PAK | OAI | 106.8° | 109.5° |
| OAC | PAK | OAB | 112.1° | 109.4° |
| OAI | PAK | OAB | 112.4° | 109.5° |
| PAK | OAI | CAJ | 120.5° | 123.0° |
| PAK | OAB | H15 | 109.5° | 114.0° |
| CAJ | CAG | CAE | 110.6° | 109.4° |
| CAG | CAJ | OAI | 109.1° | 109.5° |
| CAG | CAJ | CAH | 109.5° | 109.5° |
| CAJ | CAG | H1 | 109.2° | 109.5° |
| CAJ | CAG | H2 | 109.1° | 109.5° |
| CAG | CAJ | H11 | 109.0° | 109.5° |
| CAG | CAE | CAD | 110.1° | 109.5° |
| CAE | CAG | H1 | 109.2° | 109.5° |
| CAE | CAG | H2 | 109.2° | 109.5° |
| CAG | CAE | H3 | 109.3° | 109.4° |
| CAG | CAE | H4 | 109.3° | 109.5° |
| OAI | CAJ | CAH | 109.7° | 109.5° |
| OAI | CAJ | H11 | 110.5° | 109.5° |
| CAJ | CAH | CAF | 110.4° | 109.5° |
| CAJ | CAH | H9 | 109.2° | 109.5° |
| CAJ | CAH | H10 | 109.3° | 109.5° |
| CAH | CAJ | H11 | 109.0° | 109.5° |
| CAE | CAD | CAF | 110.7° | 109.5° |
| CAD | CAE | H3 | 109.3° | 109.5° |
| CAD | CAE | H4 | 109.3° | 109.5° |
| CAE | CAD | H5 | 109.1° | 109.5° |
| CAE | CAD | H6 | 109.1° | 109.5° |
| CAD | CAF | CAH | 110.2° | 109.5° |
| CAF | CAD | H5 | 109.2° | 109.5° |
| CAF | CAD | H6 | 109.2° | 109.5° |
| CAD | CAF | H7 | 109.3° | 109.4° |
| CAD | CAF | H8 | 109.3° | 109.4° |
| CAH | CAF | H7 | 109.3° | 109.5° |
| CAH | CAF | H8 | 109.3° | 109.5° |
| CAF | CAH | H9 | 109.2° | 109.5° |
| CAF | CAH | H10 | 109.3° | 109.4° |
| H1 | CAG | H2 | 109.5° | 109.5° |
| H3 | CAE | H4 | 109.5° | 109.5° |
| H5 | CAD | H6 | 109.5° | 109.5° |
| H7 | CAF | H8 | 109.5° | 109.5° |
| H9 | CAH | H10 | 109.4° | 109.5° |
| H12 | CAA | H13 | 109.4° | 109.5° |
| H12 | CAA | H14 | 109.5° | 109.5° |
| H13 | CAA | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | PAK | OAC | OAI | 112.7° | 120.0° |
| CAA | PAK | OAC | OAB | 123.8° | 120.0° |
| CAA | PAK | OAI | OAB | 123.3° | 120.1° |
| CAA | PAK | OAI | CAJ | 129.2° | 175.0° |
| PAK | CAA | H12 | H13 | 120.0° | 120.0° |
| PAK | CAA | H12 | H14 | 120.0° | 120.0° |
| PAK | CAA | H13 | H14 | 120.0° | 120.0° |
| CAA | PAK | OAB | H15 | 120.4° | 60.0° |
| OAC | PAK | OAI | OAB | 123.4° | 120.0° |
| OAC | PAK | OAI | CAJ | 15.8° | 55.0° |
| OAC | PAK | CAA | H12 | 180.0° | 180.0° |
| OAC | PAK | CAA | H13 | 60.0° | 60.0° |
| OAC | PAK | CAA | H14 | 60.0° | 60.0° |
| OAC | PAK | OAB | H15 | 0.0° | 180.0° |
| PAK | OAI | CAJ | CAG | 165.4° | 120.0° |
| PAK | OAI | CAJ | CAH | 74.7° | 120.0° |
| PAK | OAI | CAJ | H11 | 45.5° | 0.0° |
| OAI | PAK | CAA | H12 | 66.6° | 60.0° |
| OAI | PAK | CAA | H13 | 173.4° | 180.0° |
| OAI | PAK | CAA | H14 | 53.4° | 60.0° |
| OAI | PAK | OAB | H15 | 120.3° | 60.0° |
| OAB | PAK | OAI | CAJ | 107.6° | 65.0° |
| OAB | PAK | CAA | H12 | 56.5° | 60.0° |
| OAB | PAK | CAA | H13 | 63.5° | 60.0° |
| OAB | PAK | CAA | H14 | 176.5° | 180.0° |
| CAJ | CAG | CAE | H1 | 120.2° | 120.0° |
| CAJ | CAG | CAE | H2 | 120.1° | 120.0° |
| CAG | CAJ | OAI | CAH | 119.9° | 120.0° |
| CAG | CAJ | OAI | H11 | 119.8° | 120.0° |
| CAG | CAJ | CAH | H11 | 119.2° | 120.0° |
| CAJ | CAG | CAE | CAD | 57.9° | 60.0° |
| CAG | CAJ | CAH | CAF | 58.8° | 60.0° |
| CAJ | CAG | H1 | H2 | 119.4° | 120.0° |
| CAJ | CAG | CAE | H3 | 178.0° | 180.0° |
| CAJ | CAG | CAE | H4 | 62.2° | 60.0° |
| CAG | CAJ | CAH | H9 | 179.0° | 60.0° |
| CAG | CAJ | CAH | H10 | 61.3° | 180.0° |
| CAE | CAG | CAJ | OAI | 178.9° | 180.0° |
| CAE | CAG | CAJ | CAH | 58.8° | 60.0° |
| CAG | CAE | CAD | H3 | 120.1° | 120.0° |
| CAG | CAE | CAD | H4 | 120.1° | 120.0° |
| CAG | CAE | CAD | CAF | 56.9° | 60.0° |
| CAE | CAG | H1 | H2 | 119.5° | 120.0° |
| CAG | CAE | H3 | H4 | 119.7° | 120.0° |
| CAG | CAE | CAD | H5 | 63.3° | 60.0° |
| CAG | CAE | CAD | H6 | 177.1° | 180.0° |
| CAE | CAG | CAJ | H11 | 60.4° | 60.0° |
| OAI | CAJ | CAH | H11 | 121.1° | 120.0° |
| OAI | CAJ | CAH | CAF | 178.5° | 180.0° |
| OAI | CAJ | CAG | H1 | 58.7° | 60.0° |
| OAI | CAJ | CAG | H2 | 60.9° | 60.0° |
| OAI | CAJ | CAH | H9 | 61.4° | 60.0° |
| OAI | CAJ | CAH | H10 | 58.3° | 60.0° |
| CAJ | CAH | CAF | CAD | 58.2° | 60.0° |
| CAJ | CAH | CAF | H9 | 120.1° | 120.0° |
| CAJ | CAH | CAF | H10 | 120.2° | 120.0° |
| CAH | CAJ | CAG | H1 | 61.4° | 180.0° |
| CAH | CAJ | CAG | H2 | 179.0° | 60.0° |
| CAJ | CAH | CAF | H7 | 178.4° | 180.0° |
| CAJ | CAH | CAF | H8 | 61.9° | 60.0° |
| CAJ | CAH | H9 | H10 | 119.6° | 120.0° |
| CAE | CAD | CAF | H5 | 120.2° | 120.0° |
| CAE | CAD | CAF | H6 | 120.2° | 120.0° |
| CAE | CAD | CAF | CAH | 57.2° | 60.0° |
| CAD | CAE | CAG | H1 | 62.3° | 180.0° |
| CAD | CAE | CAG | H2 | 178.1° | 60.0° |
| CAD | CAE | H3 | H4 | 119.7° | 120.0° |
| CAE | CAD | H5 | H6 | 119.4° | 120.0° |
| CAE | CAD | CAF | H7 | 177.3° | 180.0° |
| CAE | CAD | CAF | H8 | 62.9° | 60.0° |
| CAD | CAF | CAH | H7 | 120.1° | 120.0° |
| CAD | CAF | CAH | H8 | 120.1° | 120.0° |
| CAF | CAD | CAE | H3 | 177.0° | 180.0° |
| CAF | CAD | CAE | H4 | 63.2° | 60.0° |
| CAF | CAD | H5 | H6 | 119.5° | 120.0° |
| CAD | CAF | H7 | H8 | 119.6° | 119.9° |
| CAD | CAF | CAH | H9 | 178.4° | 60.0° |
| CAD | CAF | CAH | H10 | 61.9° | 180.0° |
| CAH | CAF | CAD | H5 | 63.0° | 60.0° |
| CAH | CAF | CAD | H6 | 177.3° | 180.0° |
| CAH | CAF | H7 | H8 | 119.6° | 120.1° |
| CAF | CAH | H9 | H10 | 119.6° | 120.0° |
| CAF | CAH | CAJ | H11 | 60.4° | 60.0° |
| H1 | CAG | CAE | H3 | 57.9° | 60.0° |
| H1 | CAG | CAE | H4 | 177.6° | 60.0° |
| H1 | CAG | CAJ | H11 | 179.4° | 60.0° |
| H2 | CAG | CAE | H3 | 61.8° | 60.0° |
| H2 | CAG | CAE | H4 | 58.0° | 180.0° |
| H2 | CAG | CAJ | H11 | 59.8° | 180.0° |
| H3 | CAE | CAD | H5 | 56.8° | 60.0° |
| H3 | CAE | CAD | H6 | 62.8° | 60.0° |
| H4 | CAE | CAD | H5 | 176.6° | 180.0° |
| H4 | CAE | CAD | H6 | 57.0° | 60.0° |
| H5 | CAD | CAF | H7 | 57.1° | 60.0° |
| H5 | CAD | CAF | H8 | 176.9° | 179.9° |
| H6 | CAD | CAF | H7 | 62.5° | 60.0° |
| H6 | CAD | CAF | H8 | 57.2° | 59.9° |
| H7 | CAF | CAH | H9 | 61.5° | 60.0° |
| H7 | CAF | CAH | H10 | 58.2° | 60.0° |
| H8 | CAF | CAH | H9 | 58.3° | 180.0° |
| H8 | CAF | CAH | H10 | 178.0° | 60.0° |
| H9 | CAH | CAJ | H11 | 59.8° | 180.0° |
| H10 | CAH | CAJ | H11 | 179.5° | 60.0° |
| H12 | CAA | H13 | H14 | 120.0° | 120.1° |
