KVV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | P4 | doub | 1.48Å | 1.51Å | |
| P4 | O10 | sing | 1.61Å | 1.51Å | |
| P4 | C1 | sing | 1.82Å | 1.81Å | |
| P4 | O9 | sing | 1.61Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N3 | sing | 1.47Å | 1.50Å | |
| C5 | N3 | sing | 1.47Å | 1.47Å | |
| C6 | N3 | sing | 1.47Å | 1.48Å | |
| N3 | C8 | sing | 1.47Å | 1.48Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| O9 | H14 | sing | 0.97Å | 0.95Å | |
| O10 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | P4 | O10 | 111.7° | 109.5° |
| O11 | P4 | C1 | 105.6° | 109.5° |
| O11 | P4 | O9 | 116.5° | 109.5° |
| O10 | P4 | C1 | 105.7° | 109.5° |
| O10 | P4 | O9 | 111.5° | 109.5° |
| P4 | O10 | H15 | 109.5° | 113.9° |
| C1 | P4 | O9 | 104.8° | 109.4° |
| P4 | C1 | C2 | 111.7° | 109.5° |
| P4 | C1 | H9 | 108.9° | 109.5° |
| P4 | C1 | H10 | 108.9° | 109.4° |
| P4 | O9 | H14 | 109.5° | 114.0° |
| C1 | C2 | N3 | 115.7° | 109.4° |
| C1 | C2 | H1 | 107.9° | 109.5° |
| C1 | C2 | H2 | 107.9° | 109.5° |
| C2 | C1 | H9 | 108.9° | 109.5° |
| C2 | C1 | H10 | 108.9° | 109.5° |
| C2 | N3 | C5 | 112.4° | 109.4° |
| C2 | N3 | C6 | 110.9° | 109.5° |
| C2 | N3 | C8 | 108.2° | 109.5° |
| N3 | C2 | H1 | 107.9° | 109.5° |
| N3 | C2 | H2 | 107.9° | 109.5° |
| C5 | N3 | C6 | 108.8° | 109.5° |
| C5 | N3 | C8 | 106.5° | 109.4° |
| N3 | C5 | H3 | 109.5° | 109.5° |
| N3 | C5 | H4 | 109.5° | 109.4° |
| N3 | C5 | H5 | 109.5° | 109.5° |
| C6 | N3 | C8 | 110.0° | 109.5° |
| N3 | C6 | H6 | 109.5° | 109.5° |
| N3 | C6 | H7 | 109.5° | 109.4° |
| N3 | C6 | H8 | 109.5° | 109.5° |
| N3 | C8 | H11 | 109.5° | 109.5° |
| N3 | C8 | H12 | 109.5° | 109.4° |
| N3 | C8 | H13 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.4° |
| H3 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H6 | C6 | H8 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.4° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | P4 | O10 | C1 | 114.4° | 120.0° |
| O11 | P4 | O10 | O9 | 132.3° | 120.0° |
| O11 | P4 | C1 | O9 | 123.6° | 120.0° |
| O11 | P4 | C1 | C2 | 175.1° | 55.0° |
| O11 | P4 | C1 | H9 | 64.5° | 175.0° |
| O11 | P4 | C1 | H10 | 54.8° | 65.1° |
| O11 | P4 | O9 | H14 | 0.0° | 180.0° |
| O11 | P4 | O10 | H15 | 0.0° | 60.0° |
| O10 | P4 | C1 | O9 | 117.9° | 120.0° |
| O10 | P4 | C1 | C2 | 66.4° | 175.0° |
| O10 | P4 | C1 | H9 | 54.0° | 65.0° |
| O10 | P4 | C1 | H10 | 173.3° | 55.0° |
| O10 | P4 | O9 | H14 | 129.9° | 60.0° |
| P4 | C1 | C2 | H9 | 120.4° | 120.0° |
| P4 | C1 | C2 | H10 | 120.3° | 120.0° |
| P4 | C1 | C2 | N3 | 170.5° | 180.0° |
| P4 | C1 | C2 | H1 | 68.6° | 60.0° |
| P4 | C1 | C2 | H2 | 49.6° | 60.1° |
| P4 | C1 | H9 | H10 | 118.9° | 119.9° |
| C1 | P4 | O9 | H14 | 116.2° | 60.0° |
| C1 | P4 | O10 | H15 | 114.4° | 180.0° |
| O9 | P4 | C1 | C2 | 51.6° | 65.0° |
| O9 | P4 | C1 | H9 | 171.9° | 55.0° |
| O9 | P4 | C1 | H10 | 68.8° | 175.0° |
| O9 | P4 | O10 | H15 | 132.3° | 60.0° |
| C1 | C2 | N3 | H1 | 120.9° | 120.0° |
| C1 | C2 | N3 | H2 | 120.9° | 119.9° |
| C1 | C2 | N3 | C5 | 44.5° | 180.0° |
| C1 | C2 | N3 | C6 | 77.5° | 60.1° |
| C1 | C2 | N3 | C8 | 161.9° | 60.0° |
| C1 | C2 | H1 | H2 | 117.2° | 120.0° |
| C2 | C1 | H9 | H10 | 119.0° | 120.0° |
| C2 | N3 | C5 | C6 | 123.2° | 120.0° |
| C2 | N3 | C5 | C8 | 118.3° | 119.9° |
| C2 | N3 | C6 | C8 | 119.6° | 120.0° |
| N3 | C2 | H1 | H2 | 117.2° | 120.0° |
| C2 | N3 | C5 | H3 | 180.0° | 60.0° |
| C2 | N3 | C5 | H4 | 60.0° | 180.0° |
| C2 | N3 | C5 | H5 | 60.0° | 60.0° |
| C2 | N3 | C6 | H6 | 180.0° | 60.1° |
| C2 | N3 | C6 | H7 | 60.0° | 180.0° |
| C2 | N3 | C6 | H8 | 60.0° | 59.9° |
| N3 | C2 | C1 | H9 | 50.1° | 60.0° |
| N3 | C2 | C1 | H10 | 69.2° | 60.0° |
| C2 | N3 | C8 | H11 | 180.0° | 60.0° |
| C2 | N3 | C8 | H12 | 60.0° | 180.0° |
| C2 | N3 | C8 | H13 | 60.0° | 60.1° |
| C5 | N3 | C6 | C8 | 116.3° | 120.0° |
| C5 | N3 | C2 | H1 | 76.4° | 60.1° |
| C5 | N3 | C2 | H2 | 165.4° | 60.0° |
| N3 | C5 | H3 | H4 | 120.0° | 119.9° |
| N3 | C5 | H3 | H5 | 120.0° | 120.1° |
| N3 | C5 | H4 | H5 | 120.0° | 120.1° |
| C5 | N3 | C6 | H6 | 55.9° | 180.0° |
| C5 | N3 | C6 | H7 | 175.9° | 60.0° |
| C5 | N3 | C6 | H8 | 64.1° | 60.0° |
| C5 | N3 | C8 | H11 | 58.9° | 59.9° |
| C5 | N3 | C8 | H12 | 61.1° | 60.1° |
| C5 | N3 | C8 | H13 | 179.0° | 180.0° |
| C6 | N3 | C2 | H1 | 161.6° | 59.9° |
| C6 | N3 | C2 | H2 | 43.4° | 180.0° |
| C6 | N3 | C5 | H3 | 56.8° | 59.9° |
| C6 | N3 | C5 | H4 | 63.2° | 60.0° |
| C6 | N3 | C5 | H5 | 176.8° | 180.0° |
| N3 | C6 | H6 | H7 | 120.0° | 120.0° |
| N3 | C6 | H6 | H8 | 120.0° | 120.1° |
| N3 | C6 | H7 | H8 | 120.0° | 120.1° |
| C6 | N3 | C8 | H11 | 58.8° | 180.0° |
| C6 | N3 | C8 | H12 | 178.8° | 60.0° |
| C6 | N3 | C8 | H13 | 61.2° | 60.0° |
| C8 | N3 | C2 | H1 | 41.0° | 180.0° |
| C8 | N3 | C2 | H2 | 77.2° | 59.9° |
| C8 | N3 | C5 | H3 | 61.7° | 180.0° |
| C8 | N3 | C5 | H4 | 178.3° | 60.1° |
| C8 | N3 | C5 | H5 | 58.3° | 60.0° |
| C8 | N3 | C6 | H6 | 60.4° | 60.0° |
| C8 | N3 | C6 | H7 | 59.6° | 60.0° |
| C8 | N3 | C6 | H8 | 179.6° | 180.0° |
| N3 | C8 | H11 | H12 | 120.0° | 120.0° |
| N3 | C8 | H11 | H13 | 120.0° | 120.1° |
| N3 | C8 | H12 | H13 | 120.0° | 119.9° |
| H1 | C2 | C1 | H9 | 171.0° | 180.0° |
| H1 | C2 | C1 | H10 | 51.7° | 60.0° |
| H2 | C2 | C1 | H9 | 70.8° | 60.0° |
| H2 | C2 | C1 | H10 | 169.9° | 180.0° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
| H6 | C6 | H7 | H8 | 120.0° | 120.0° |
| H11 | C8 | H12 | H13 | 120.0° | 120.0° |
