PVK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C9 | doub | 1.21Å | 1.25Å | |
| O4 | C9 | sing | 1.34Å | 1.25Å | |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | N4 | sing | 1.47Å | 1.48Å | |
| C8 | C7 | sing | 1.53Å | 1.56Å | |
| C7 | N2 | sing | 1.47Å | 1.44Å | |
| O2 | C2 | doub | 1.21Å | 1.23Å | |
| N2 | C2 | sing | 1.35Å | 1.41Å | |
| N2 | C4 | sing | 1.37Å | 1.37Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | O5 | sing | 1.44Å | 1.44Å | |
| C2 | N1 | sing | 1.35Å | 1.38Å | |
| C4 | C5 | doub | 1.35Å | 1.31Å | |
| O5 | C6 | sing | 1.44Å | 1.44Å | |
| N1 | C1 | sing | 1.35Å | 1.38Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C5 | C1 | sing | 1.41Å | 1.44Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N4 | H7 | sing | 1.01Å | 1.00Å | |
| N4 | H8 | sing | 1.01Å | 1.00Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C9 | O4 | 124.7° | 119.9° |
| O3 | C9 | C8 | 118.3° | 120.0° |
| O4 | C9 | C8 | 117.0° | 120.1° |
| C9 | O4 | H10 | 109.5° | 117.1° |
| C9 | C8 | N4 | 110.2° | 109.5° |
| C9 | C8 | C7 | 110.9° | 109.5° |
| C9 | C8 | H6 | 107.8° | 109.5° |
| N4 | C8 | C7 | 112.0° | 109.5° |
| N4 | C8 | H6 | 108.4° | 109.5° |
| C8 | N4 | H7 | 109.5° | 111.0° |
| C8 | N4 | H8 | 109.5° | 111.0° |
| C8 | C7 | N2 | 110.1° | 109.5° |
| C8 | C7 | H4 | 109.3° | 109.4° |
| C8 | C7 | H5 | 109.3° | 109.5° |
| C7 | C8 | H6 | 107.4° | 109.4° |
| C7 | N2 | C2 | 117.0° | 119.7° |
| C7 | N2 | C4 | 124.3° | 119.7° |
| N2 | C7 | H4 | 109.3° | 109.4° |
| N2 | C7 | H5 | 109.3° | 109.5° |
| O2 | C2 | N2 | 120.2° | 119.5° |
| O2 | C2 | N1 | 121.9° | 119.5° |
| C2 | N2 | C4 | 118.7° | 120.5° |
| N2 | C2 | N1 | 117.8° | 121.0° |
| N2 | C4 | C3 | 126.3° | 132.7° |
| N2 | C4 | C5 | 123.3° | 119.6° |
| C4 | C3 | O5 | 103.5° | 105.9° |
| C3 | C4 | C5 | 110.4° | 107.7° |
| C4 | C3 | H3 | 110.9° | 110.2° |
| C4 | C3 | H11 | 110.9° | 110.1° |
| C3 | O5 | C6 | 111.1° | 104.4° |
| O5 | C3 | H3 | 111.0° | 110.2° |
| O5 | C3 | H11 | 110.9° | 110.2° |
| C2 | N1 | C1 | 123.9° | 120.3° |
| C2 | N1 | H1 | 118.0° | 119.9° |
| C4 | C5 | C6 | 111.2° | 107.9° |
| C4 | C5 | C1 | 120.7° | 119.3° |
| O5 | C6 | C5 | 103.3° | 105.8° |
| O5 | C6 | H2 | 111.0° | 110.2° |
| O5 | C6 | H9 | 111.0° | 110.2° |
| N1 | C1 | C5 | 115.4° | 119.3° |
| N1 | C1 | O1 | 118.6° | 120.3° |
| C1 | N1 | H1 | 118.1° | 119.9° |
| C6 | C5 | C1 | 128.1° | 132.8° |
| C5 | C6 | H2 | 111.0° | 110.2° |
| C5 | C6 | H9 | 111.0° | 110.2° |
| C5 | C1 | O1 | 126.0° | 120.4° |
| H2 | C6 | H9 | 109.5° | 110.2° |
| H3 | C3 | H11 | 109.5° | 110.1° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H7 | N4 | H8 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C9 | O4 | C8 | 178.1° | 179.9° |
| O3 | C9 | C8 | N4 | 1.3° | 20.0° |
| O3 | C9 | C8 | C7 | 123.4° | 100.1° |
| O3 | C9 | C8 | H6 | 119.4° | 140.0° |
| O3 | C9 | O4 | H10 | 0.0° | 0.0° |
| O4 | C9 | C8 | N4 | 176.9° | 160.0° |
| O4 | C9 | C8 | C7 | 58.4° | 80.0° |
| O4 | C9 | C8 | H6 | 58.8° | 40.0° |
| C9 | C8 | N4 | C7 | 124.0° | 120.0° |
| C9 | C8 | N4 | H6 | 117.8° | 120.0° |
| C9 | C8 | C7 | H6 | 117.5° | 119.9° |
| C9 | C8 | C7 | N2 | 164.3° | 175.0° |
| C9 | C8 | C7 | H4 | 75.6° | 55.1° |
| C9 | C8 | C7 | H5 | 44.2° | 64.9° |
| C9 | C8 | N4 | H7 | 180.0° | 63.9° |
| C9 | C8 | N4 | H8 | 60.0° | 60.0° |
| C8 | C9 | O4 | H10 | 178.1° | 180.0° |
| N4 | C8 | C7 | H6 | 118.9° | 120.0° |
| N4 | C8 | C7 | N2 | 72.1° | 55.0° |
| N4 | C8 | C7 | H4 | 48.0° | 65.0° |
| N4 | C8 | C7 | H5 | 167.9° | 175.0° |
| C8 | N4 | H7 | H8 | 120.0° | 123.9° |
| C8 | C7 | N2 | H4 | 120.1° | 120.0° |
| C8 | C7 | N2 | H5 | 120.1° | 120.1° |
| C8 | C7 | N2 | C2 | 70.7° | 89.9° |
| C8 | C7 | N2 | C4 | 109.3° | 90.0° |
| C8 | C7 | H4 | H5 | 119.7° | 120.0° |
| C7 | C8 | N4 | H7 | 56.1° | 176.1° |
| C7 | C8 | N4 | H8 | 176.0° | 60.1° |
| C7 | N2 | C2 | O2 | 2.2° | 0.3° |
| C7 | N2 | C2 | C4 | 180.0° | 180.0° |
| C7 | N2 | C4 | C3 | 1.3° | 0.0° |
| C7 | N2 | C2 | N1 | 177.6° | 180.0° |
| C7 | N2 | C4 | C5 | 179.6° | 179.9° |
| N2 | C7 | H4 | H5 | 119.7° | 120.0° |
| N2 | C7 | C8 | H6 | 46.8° | 65.0° |
| O2 | C2 | N2 | N1 | 179.8° | 179.7° |
| O2 | C2 | N2 | C4 | 177.8° | 179.7° |
| O2 | C2 | N1 | C1 | 177.2° | 179.8° |
| O2 | C2 | N1 | H1 | 2.8° | 0.3° |
| C2 | N2 | C4 | C3 | 178.7° | 179.9° |
| C2 | N2 | C4 | C5 | 0.4° | 0.0° |
| N2 | C2 | N1 | C1 | 3.0° | 0.1° |
| N2 | C2 | N1 | H1 | 177.0° | 180.0° |
| C2 | N2 | C7 | H4 | 169.2° | 30.0° |
| C2 | N2 | C7 | H5 | 49.4° | 150.0° |
| N2 | C4 | C3 | C5 | 178.5° | 179.9° |
| N2 | C4 | C3 | O5 | 174.9° | 162.5° |
| C4 | N2 | C2 | N1 | 2.4° | 0.0° |
| N2 | C4 | C5 | C6 | 179.5° | 179.9° |
| N2 | C4 | C5 | C1 | 1.2° | 0.1° |
| N2 | C4 | C3 | H3 | 55.8° | 78.4° |
| C4 | N2 | C7 | H4 | 10.8° | 150.0° |
| C4 | N2 | C7 | H5 | 130.6° | 30.0° |
| N2 | C4 | C3 | H11 | 66.1° | 43.3° |
| C4 | C3 | O5 | H3 | 119.1° | 119.1° |
| C4 | C3 | O5 | H11 | 119.0° | 119.1° |
| C4 | C3 | O5 | C6 | 6.9° | 27.7° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C3 | C4 | C5 | C1 | 177.4° | 180.0° |
| C4 | C3 | H3 | H11 | 122.8° | 121.7° |
| O5 | C3 | C4 | C5 | 3.5° | 17.4° |
| C3 | O5 | C6 | C5 | 7.4° | 27.7° |
| C3 | O5 | C6 | H2 | 126.5° | 146.8° |
| O5 | C3 | H3 | H11 | 122.8° | 121.8° |
| C3 | O5 | C6 | H9 | 111.6° | 91.4° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | C5 | 1.5° | 0.0° |
| C2 | N1 | C1 | O1 | 178.9° | 179.9° |
| C4 | C5 | C6 | O5 | 5.1° | 17.4° |
| C4 | C5 | C1 | N1 | 0.6° | 0.0° |
| C4 | C5 | C6 | C1 | 178.2° | 180.0° |
| C4 | C5 | C1 | O1 | 179.0° | 180.0° |
| C4 | C5 | C6 | H2 | 124.2° | 136.5° |
| C5 | C4 | C3 | H3 | 122.6° | 101.7° |
| C4 | C5 | C6 | H9 | 113.9° | 101.7° |
| C5 | C4 | C3 | H11 | 115.5° | 136.6° |
| O5 | C6 | C5 | H2 | 119.0° | 119.1° |
| O5 | C6 | C5 | H9 | 119.0° | 119.1° |
| O5 | C6 | C5 | C1 | 173.1° | 162.6° |
| O5 | C6 | H2 | H9 | 122.9° | 121.8° |
| C6 | O5 | C3 | H3 | 126.0° | 91.4° |
| C6 | O5 | C3 | H11 | 112.1° | 146.9° |
| N1 | C1 | C5 | C6 | 178.7° | 180.0° |
| N1 | C1 | C5 | O1 | 179.6° | 180.0° |
| C6 | C5 | C1 | O1 | 0.9° | 0.0° |
| C5 | C6 | H2 | H9 | 122.9° | 121.7° |
| C5 | C1 | N1 | H1 | 178.5° | 180.0° |
| C1 | C5 | C6 | H2 | 54.1° | 43.4° |
| C1 | C5 | C6 | H9 | 67.9° | 78.3° |
| O1 | C1 | N1 | H1 | 1.2° | 0.0° |
| H4 | C7 | C8 | H6 | 166.9° | 175.0° |
| H5 | C7 | C8 | H6 | 73.3° | 55.0° |
| H6 | C8 | N4 | H7 | 62.2° | 56.1° |
| H6 | C8 | N4 | H8 | 57.7° | 180.0° |
