KVP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N3 | sing | 1.47Å | 1.48Å | |
| C5 | N3 | sing | 1.47Å | 1.48Å | |
| N3 | C6 | sing | 1.47Å | 1.48Å | |
| N3 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | O1 | sing | 1.43Å | 1.45Å | |
| C1 | P4 | sing | 1.82Å | 1.82Å | |
| O9 | P4 | doub | 1.48Å | 1.51Å | |
| P4 | O10 | sing | 1.61Å | 1.51Å | |
| P4 | O11 | sing | 1.61Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| O10 | H13 | sing | 0.97Å | 0.95Å | |
| O11 | H14 | sing | 0.97Å | 0.95Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N3 | C5 | 107.9° | 109.5° |
| C8 | N3 | C6 | 107.6° | 109.5° |
| C8 | N3 | C2 | 108.0° | 109.5° |
| N3 | C8 | H10 | 109.5° | 109.5° |
| N3 | C8 | H11 | 109.4° | 109.5° |
| N3 | C8 | H12 | 109.5° | 109.4° |
| C5 | N3 | C6 | 109.6° | 109.5° |
| C5 | N3 | C2 | 110.9° | 109.4° |
| N3 | C5 | H4 | 109.5° | 109.4° |
| N3 | C5 | H5 | 109.5° | 109.5° |
| N3 | C5 | H6 | 109.5° | 109.5° |
| C6 | N3 | C2 | 112.8° | 109.5° |
| N3 | C6 | H7 | 109.5° | 109.5° |
| N3 | C6 | H8 | 109.5° | 109.5° |
| N3 | C6 | H9 | 109.5° | 109.5° |
| N3 | C2 | C1 | 118.5° | 109.5° |
| N3 | C2 | H2 | 107.2° | 109.4° |
| N3 | C2 | H3 | 107.1° | 109.5° |
| C2 | C1 | O1 | 113.3° | 109.5° |
| C2 | C1 | P4 | 109.1° | 109.5° |
| C2 | C1 | H1 | 109.3° | 109.5° |
| C1 | C2 | H2 | 107.2° | 109.4° |
| C1 | C2 | H3 | 107.2° | 109.5° |
| O1 | C1 | P4 | 107.8° | 109.5° |
| O1 | C1 | H1 | 110.7° | 109.5° |
| C1 | O1 | H15 | 109.5° | 114.0° |
| C1 | P4 | O9 | 105.8° | 109.5° |
| C1 | P4 | O10 | 105.3° | 109.5° |
| C1 | P4 | O11 | 106.9° | 109.5° |
| P4 | C1 | H1 | 106.3° | 109.4° |
| O9 | P4 | O10 | 112.4° | 109.5° |
| O9 | P4 | O11 | 111.7° | 109.5° |
| O10 | P4 | O11 | 114.0° | 109.5° |
| P4 | O10 | H13 | 109.5° | 114.0° |
| P4 | O11 | H14 | 109.5° | 114.0° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H6 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H7 | C6 | H9 | 109.4° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H10 | C8 | H11 | 109.4° | 109.5° |
| H10 | C8 | H12 | 109.5° | 109.4° |
| H11 | C8 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N3 | C5 | C6 | 116.9° | 120.1° |
| C8 | N3 | C5 | C2 | 118.0° | 120.0° |
| C8 | N3 | C6 | C2 | 119.0° | 120.0° |
| C8 | N3 | C2 | C1 | 163.7° | 174.2° |
| C8 | N3 | C2 | H2 | 42.4° | 65.8° |
| C8 | N3 | C2 | H3 | 75.0° | 54.2° |
| C8 | N3 | C5 | H4 | 180.0° | 50.5° |
| C8 | N3 | C5 | H5 | 60.0° | 69.5° |
| C8 | N3 | C5 | H6 | 60.0° | 170.5° |
| C8 | N3 | C6 | H7 | 180.0° | 66.9° |
| C8 | N3 | C6 | H8 | 60.0° | 53.1° |
| C8 | N3 | C6 | H9 | 60.0° | 173.0° |
| N3 | C8 | H10 | H11 | 120.0° | 120.0° |
| N3 | C8 | H10 | H12 | 120.0° | 119.9° |
| N3 | C8 | H11 | H12 | 120.0° | 120.0° |
| C5 | N3 | C6 | C2 | 124.0° | 119.9° |
| C5 | N3 | C2 | C1 | 78.3° | 54.2° |
| C5 | N3 | C2 | H2 | 160.4° | 174.2° |
| C5 | N3 | C2 | H3 | 42.9° | 65.8° |
| N3 | C5 | H4 | H5 | 120.0° | 119.9° |
| N3 | C5 | H4 | H6 | 120.0° | 120.0° |
| N3 | C5 | H5 | H6 | 120.0° | 120.1° |
| C5 | N3 | C6 | H7 | 63.0° | 173.0° |
| C5 | N3 | C6 | H8 | 57.0° | 67.0° |
| C5 | N3 | C6 | H9 | 177.0° | 53.0° |
| C5 | N3 | C8 | H10 | 180.0° | 180.0° |
| C5 | N3 | C8 | H11 | 60.0° | 60.0° |
| C5 | N3 | C8 | H12 | 60.0° | 60.1° |
| C6 | N3 | C2 | C1 | 45.0° | 65.7° |
| C6 | N3 | C2 | H2 | 76.3° | 54.2° |
| C6 | N3 | C2 | H3 | 166.2° | 174.2° |
| C6 | N3 | C5 | H4 | 63.2° | 69.6° |
| C6 | N3 | C5 | H5 | 176.8° | 170.5° |
| C6 | N3 | C5 | H6 | 56.8° | 50.4° |
| N3 | C6 | H7 | H8 | 120.0° | 120.0° |
| N3 | C6 | H7 | H9 | 120.0° | 120.1° |
| N3 | C6 | H8 | H9 | 120.0° | 120.0° |
| C6 | N3 | C8 | H10 | 61.9° | 59.9° |
| C6 | N3 | C8 | H11 | 58.1° | 180.0° |
| C6 | N3 | C8 | H12 | 178.1° | 60.0° |
| N3 | C2 | C1 | H2 | 121.3° | 120.0° |
| N3 | C2 | C1 | H3 | 121.3° | 120.1° |
| N3 | C2 | C1 | O1 | 82.8° | 65.1° |
| N3 | C2 | C1 | P4 | 157.0° | 174.9° |
| N3 | C2 | C1 | H1 | 41.2° | 54.9° |
| N3 | C2 | H2 | H3 | 115.9° | 120.0° |
| C2 | N3 | C5 | H4 | 62.0° | 170.5° |
| C2 | N3 | C5 | H5 | 58.0° | 50.5° |
| C2 | N3 | C5 | H6 | 178.0° | 69.6° |
| C2 | N3 | C6 | H7 | 61.0° | 53.1° |
| C2 | N3 | C6 | H8 | 178.9° | 173.1° |
| C2 | N3 | C6 | H9 | 58.9° | 66.9° |
| C2 | N3 | C8 | H10 | 60.1° | 60.1° |
| C2 | N3 | C8 | H11 | 179.9° | 60.0° |
| C2 | N3 | C8 | H12 | 59.9° | 180.0° |
| C2 | C1 | O1 | P4 | 120.9° | 120.1° |
| C2 | C1 | O1 | H1 | 123.2° | 120.0° |
| C2 | C1 | P4 | H1 | 117.8° | 120.0° |
| C2 | C1 | P4 | O9 | 27.3° | 61.7° |
| C2 | C1 | P4 | O10 | 92.0° | 178.3° |
| C2 | C1 | P4 | O11 | 146.4° | 58.3° |
| C1 | C2 | H2 | H3 | 115.9° | 120.0° |
| C2 | C1 | O1 | H15 | 180.0° | 65.2° |
| O1 | C1 | P4 | H1 | 118.7° | 120.0° |
| O1 | C1 | P4 | O9 | 96.2° | 58.4° |
| O1 | C1 | P4 | O10 | 144.6° | 61.6° |
| O1 | C1 | P4 | O11 | 23.0° | 178.4° |
| O1 | C1 | C2 | H2 | 155.9° | 54.9° |
| O1 | C1 | C2 | H3 | 38.5° | 174.9° |
| C1 | P4 | O9 | O10 | 114.4° | 120.0° |
| C1 | P4 | O9 | O11 | 115.9° | 120.0° |
| C1 | P4 | O10 | O11 | 116.8° | 120.0° |
| P4 | C1 | C2 | H2 | 35.7° | 65.1° |
| P4 | C1 | C2 | H3 | 81.7° | 54.9° |
| C1 | P4 | O10 | H13 | 114.7° | 180.0° |
| C1 | P4 | O11 | H14 | 115.3° | 60.0° |
| P4 | C1 | O1 | H15 | 59.1° | 54.8° |
| O9 | P4 | O10 | O11 | 128.5° | 120.0° |
| O9 | P4 | C1 | H1 | 145.1° | 178.3° |
| O9 | P4 | O10 | H13 | 0.0° | 60.0° |
| O9 | P4 | O11 | H14 | 0.0° | 180.0° |
| O10 | P4 | C1 | H1 | 25.8° | 58.3° |
| O10 | P4 | O11 | H14 | 128.8° | 60.1° |
| O11 | P4 | C1 | H1 | 95.8° | 61.7° |
| O11 | P4 | O10 | H13 | 128.5° | 60.0° |
| H1 | C1 | C2 | H2 | 80.1° | 174.9° |
| H1 | C1 | C2 | H3 | 162.5° | 65.1° |
| H1 | C1 | O1 | H15 | 56.8° | 174.8° |
| H4 | C5 | H5 | H6 | 120.0° | 120.0° |
| H7 | C6 | H8 | H9 | 120.0° | 120.0° |
| H10 | C8 | H11 | H12 | 120.0° | 120.0° |
