PVI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAH | CAG | doub | 1.22Å | 1.24Å | |
| OAI | CAG | sing | 1.35Å | 1.28Å | |
| CAG | CAE | sing | 1.47Å | 1.40Å | |
| CAE | CAD | doub | 1.32Å | 1.38Å | |
| CAE | CAF | sing | 1.50Å | 1.39Å | |
| CAD | CAC | sing | 1.50Å | 1.40Å | |
| CAF | CAA | sing | 1.53Å | 1.51Å | |
| CAC | CAB | sing | 1.53Å | 1.50Å | |
| CAA | CAB | sing | 1.53Å | 1.50Å | |
| CAA | OAL | sing | 1.43Å | 1.40Å | |
| CAB | OAK | sing | 1.43Å | 1.42Å | |
| CAC | N | sing | 1.47Å | 1.27Å | |
| CAC | H1 | sing | 1.09Å | 1.10Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| OAI | H3 | sing | 0.97Å | 0.95Å | |
| CAF | H4 | sing | 1.09Å | 1.10Å | |
| CAF | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| OAL | H7 | sing | 0.97Å | 0.95Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| OAK | H9 | sing | 0.97Å | 0.95Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| N | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAH | CAG | OAI | 122.0° | 120.0° |
| OAH | CAG | CAE | 115.4° | 120.0° |
| OAI | CAG | CAE | 122.6° | 120.1° |
| CAG | OAI | H3 | 109.5° | 117.1° |
| CAG | CAE | CAD | 118.5° | 118.2° |
| CAG | CAE | CAF | 117.0° | 118.1° |
| CAD | CAE | CAF | 124.5° | 123.8° |
| CAE | CAD | CAC | 125.3° | 123.8° |
| CAE | CAD | H2 | 117.3° | 118.1° |
| CAE | CAF | CAA | 109.0° | 110.1° |
| CAE | CAF | H4 | 109.6° | 109.4° |
| CAE | CAF | H5 | 109.6° | 109.3° |
| CAD | CAC | CAB | 111.2° | 110.1° |
| CAD | CAC | N | 124.5° | 109.4° |
| CAD | CAC | H1 | 92.4° | 109.2° |
| CAC | CAD | H2 | 117.4° | 118.1° |
| CAF | CAA | CAB | 112.1° | 108.5° |
| CAF | CAA | OAL | 109.0° | 109.6° |
| CAA | CAF | H4 | 109.6° | 109.3° |
| CAA | CAF | H5 | 109.6° | 109.4° |
| CAF | CAA | H6 | 108.4° | 109.6° |
| CAC | CAB | CAA | 113.4° | 108.5° |
| CAC | CAB | OAK | 109.0° | 109.7° |
| CAB | CAC | N | 123.7° | 109.4° |
| CAB | CAC | H1 | 92.3° | 109.4° |
| CAC | CAB | H8 | 107.7° | 109.7° |
| CAB | CAA | OAL | 109.1° | 109.6° |
| CAA | CAB | OAK | 110.1° | 109.6° |
| CAB | CAA | H6 | 108.4° | 109.6° |
| CAA | CAB | H8 | 107.7° | 109.6° |
| OAL | CAA | H6 | 109.8° | 109.8° |
| CAA | OAL | H7 | 109.5° | 114.0° |
| OAK | CAB | H8 | 108.8° | 109.8° |
| CAB | OAK | H9 | 109.5° | 113.9° |
| N | CAC | H1 | 92.7° | 109.4° |
| CAC | N | H10 | 109.5° | 111.0° |
| CAC | N | H11 | 109.5° | 111.0° |
| H4 | CAF | H5 | 109.5° | 109.3° |
| H10 | N | H11 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAH | CAG | OAI | CAE | 178.7° | 180.0° |
| OAH | CAG | CAE | CAD | 139.1° | 0.0° |
| OAH | CAG | CAE | CAF | 42.6° | 180.0° |
| OAH | CAG | OAI | H3 | 0.0° | 0.0° |
| OAI | CAG | CAE | CAD | 42.1° | 180.0° |
| OAI | CAG | CAE | CAF | 136.2° | 0.0° |
| CAG | CAE | CAD | CAF | 178.1° | 180.0° |
| CAG | CAE | CAD | CAC | 175.2° | 179.6° |
| CAG | CAE | CAF | CAA | 160.1° | 162.8° |
| CAG | CAE | CAD | H2 | 4.8° | 0.4° |
| CAE | CAG | OAI | H3 | 178.8° | 180.0° |
| CAG | CAE | CAF | H4 | 40.2° | 42.7° |
| CAG | CAE | CAF | H5 | 80.0° | 77.0° |
| CAE | CAD | CAC | H2 | 180.0° | 180.0° |
| CAD | CAE | CAF | CAA | 18.0° | 17.1° |
| CAE | CAD | CAC | CAB | 0.4° | 17.2° |
| CAE | CAD | CAC | N | 172.1° | 137.4° |
| CAE | CAD | CAC | H1 | 93.0° | 102.9° |
| CAD | CAE | CAF | H4 | 138.0° | 137.3° |
| CAD | CAE | CAF | H5 | 101.9° | 103.0° |
| CAF | CAE | CAD | CAC | 6.7° | 0.4° |
| CAE | CAF | CAA | H4 | 119.9° | 120.2° |
| CAE | CAF | CAA | H5 | 119.9° | 120.1° |
| CAE | CAF | CAA | CAB | 48.2° | 49.7° |
| CAE | CAF | CAA | OAL | 169.1° | 169.4° |
| CAF | CAE | CAD | H2 | 173.3° | 179.6° |
| CAE | CAF | H4 | H5 | 120.2° | 119.7° |
| CAE | CAF | CAA | H6 | 71.4° | 70.0° |
| CAD | CAC | CAB | N | 171.7° | 120.2° |
| CAD | CAC | CAB | H1 | 93.5° | 120.0° |
| CAD | CAC | CAB | CAA | 31.6° | 49.7° |
| CAD | CAC | CAB | OAK | 154.7° | 169.5° |
| CAD | CAC | N | H1 | 94.8° | 119.6° |
| CAD | CAC | CAB | H8 | 87.4° | 69.9° |
| CAD | CAC | N | H10 | 180.0° | 59.3° |
| CAD | CAC | N | H11 | 60.0° | 176.7° |
| CAF | CAA | CAB | CAC | 57.5° | 68.0° |
| CAF | CAA | CAB | OAL | 120.8° | 119.7° |
| CAF | CAA | CAB | H6 | 119.6° | 119.7° |
| CAF | CAA | OAL | H6 | 118.6° | 120.5° |
| CAF | CAA | CAB | OAK | 180.0° | 172.2° |
| CAA | CAF | H4 | H5 | 120.2° | 119.7° |
| CAF | CAA | OAL | H7 | 180.0° | 60.0° |
| CAF | CAA | CAB | H8 | 61.6° | 51.7° |
| CAC | CAB | CAA | OAK | 122.5° | 119.8° |
| CAC | CAB | CAA | H8 | 119.1° | 119.7° |
| CAC | CAB | CAA | OAL | 178.3° | 172.3° |
| CAC | CAB | OAK | H8 | 117.2° | 120.5° |
| CAB | CAC | N | H1 | 94.5° | 119.7° |
| CAB | CAC | CAD | H2 | 179.6° | 162.9° |
| CAC | CAB | CAA | H6 | 62.1° | 51.7° |
| CAC | CAB | OAK | H9 | 180.0° | 59.9° |
| CAB | CAC | N | H10 | 9.4° | 180.0° |
| CAB | CAC | N | H11 | 110.7° | 56.0° |
| CAB | CAA | OAL | H6 | 118.7° | 120.5° |
| CAA | CAB | OAK | H8 | 117.8° | 120.4° |
| CAA | CAB | CAC | N | 156.6° | 170.0° |
| CAA | CAB | CAC | H1 | 61.9° | 70.3° |
| CAB | CAA | CAF | H4 | 168.2° | 169.9° |
| CAB | CAA | CAF | H5 | 71.7° | 70.4° |
| CAB | CAA | OAL | H7 | 57.3° | 179.1° |
| CAA | CAB | OAK | H9 | 55.0° | 179.0° |
| OAL | CAA | CAB | OAK | 59.2° | 52.5° |
| OAL | CAA | CAF | H4 | 70.9° | 70.3° |
| OAL | CAA | CAF | H5 | 49.2° | 49.3° |
| OAL | CAA | CAB | H8 | 59.3° | 68.0° |
| OAK | CAB | CAC | N | 33.6° | 70.3° |
| OAK | CAB | CAC | H1 | 61.2° | 49.4° |
| OAK | CAB | CAA | H6 | 60.4° | 68.1° |
| N | CAC | CAD | H2 | 7.9° | 42.6° |
| N | CAC | CAB | H8 | 84.3° | 50.3° |
| CAC | N | H10 | H11 | 120.0° | 124.0° |
| H1 | CAC | CAD | H2 | 87.0° | 77.0° |
| H1 | CAC | CAB | H8 | 179.1° | 170.0° |
| H1 | CAC | N | H10 | 85.2° | 60.3° |
| H1 | CAC | N | H11 | 154.8° | 63.7° |
| H4 | CAF | CAA | H6 | 48.5° | 50.3° |
| H5 | CAF | CAA | H6 | 168.7° | 169.9° |
| H6 | CAA | OAL | H7 | 61.4° | 60.5° |
| H6 | CAA | CAB | H8 | 178.8° | 171.4° |
| H8 | CAB | OAK | H9 | 62.8° | 60.6° |
