K3P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.69Å | |
| C6 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.38Å | Aromatic |
| C3 | O | sing | 1.35Å | 1.38Å | |
| O | C2 | sing | 1.36Å | 1.39Å | |
| C2 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | N3 | doub | 1.31Å | 1.36Å | Aromatic |
| C1 | N | sing | 1.36Å | 1.40Å | Aromatic |
| N3 | N | sing | 1.40Å | 1.37Å | Aromatic |
| N | C | sing | 1.46Å | 1.47Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N2 | C4 | 116.4° | 120.9° |
| N2 | C5 | C6 | 122.8° | 119.2° |
| N2 | C5 | H2 | 118.6° | 120.4° |
| N2 | C4 | N1 | 126.6° | 121.8° |
| N2 | C4 | H1 | 116.7° | 119.1° |
| C5 | C6 | CL | 117.4° | 120.8° |
| C5 | C6 | C3 | 117.3° | 118.4° |
| C6 | C5 | H2 | 118.6° | 120.4° |
| C4 | N1 | C3 | 114.8° | 120.8° |
| N1 | C4 | H1 | 116.7° | 119.1° |
| CL | C6 | C3 | 125.3° | 120.8° |
| C6 | C3 | N1 | 122.2° | 118.9° |
| C6 | C3 | O | 123.7° | 120.6° |
| N1 | C3 | O | 114.1° | 120.5° |
| C3 | O | C2 | 119.5° | 118.0° |
| O | C2 | C7 | 126.2° | 126.1° |
| O | C2 | C1 | 126.5° | 126.0° |
| C7 | C2 | C1 | 107.2° | 107.9° |
| C2 | C7 | N3 | 110.2° | 108.4° |
| C2 | C7 | H3 | 124.9° | 125.8° |
| C2 | C1 | N | 104.5° | 107.5° |
| C2 | C1 | H7 | 127.7° | 126.2° |
| C7 | N3 | N | 105.6° | 108.3° |
| N3 | C7 | H3 | 124.9° | 125.8° |
| C1 | N | N3 | 112.5° | 107.9° |
| C1 | N | C | 126.5° | 126.1° |
| N | C1 | H7 | 127.8° | 126.3° |
| N3 | N | C | 120.9° | 126.1° |
| N | C | H4 | 109.5° | 109.5° |
| N | C | H5 | 109.5° | 109.5° |
| N | C | H6 | 109.5° | 109.5° |
| H4 | C | H5 | 109.4° | 109.5° |
| H4 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | N2 | C4 | N1 | 0.3° | 0.0° |
| N2 | C5 | C6 | CL | 179.6° | 180.0° |
| N2 | C5 | C6 | C3 | 0.1° | 0.0° |
| C5 | N2 | C4 | H1 | 179.7° | 180.0° |
| C4 | N2 | C5 | C6 | 0.5° | 0.0° |
| N2 | C4 | N1 | H1 | 180.0° | 180.0° |
| N2 | C4 | N1 | C3 | 0.3° | 0.1° |
| C4 | N2 | C5 | H2 | 179.5° | 180.0° |
| C5 | C6 | CL | C3 | 179.4° | 180.0° |
| C5 | C6 | C3 | N1 | 0.6° | 0.0° |
| C5 | C6 | C3 | O | 177.8° | 180.0° |
| C4 | N1 | C3 | C6 | 0.8° | 0.0° |
| C4 | N1 | C3 | O | 177.7° | 180.0° |
| CL | C6 | C3 | N1 | 178.8° | 180.0° |
| CL | C6 | C3 | O | 2.9° | 0.0° |
| CL | C6 | C5 | H2 | 0.5° | 0.0° |
| C6 | C3 | N1 | O | 178.5° | 180.0° |
| C6 | C3 | O | C2 | 166.2° | 174.8° |
| C3 | C6 | C5 | H2 | 179.9° | 180.0° |
| N1 | C3 | O | C2 | 15.3° | 5.3° |
| C3 | N1 | C4 | H1 | 179.6° | 180.0° |
| C3 | O | C2 | C7 | 85.6° | 5.7° |
| C3 | O | C2 | C1 | 97.7° | 174.3° |
| O | C2 | C7 | C1 | 177.2° | 180.0° |
| O | C2 | C7 | N3 | 177.2° | 180.0° |
| O | C2 | C1 | N | 176.6° | 179.9° |
| O | C2 | C7 | H3 | 2.7° | 0.0° |
| O | C2 | C1 | H7 | 3.4° | 0.0° |
| C2 | C7 | N3 | H3 | 180.0° | 179.9° |
| C7 | C2 | C1 | N | 0.6° | 0.0° |
| C2 | C7 | N3 | N | 0.7° | 0.0° |
| C7 | C2 | C1 | H7 | 179.4° | 180.0° |
| C1 | C2 | C7 | N3 | 0.0° | 0.0° |
| C2 | C1 | N | H7 | 180.0° | 180.0° |
| C2 | C1 | N | N3 | 1.1° | 0.0° |
| C2 | C1 | N | C | 176.5° | 180.0° |
| C1 | C2 | C7 | H3 | 179.9° | 179.9° |
| C7 | N3 | N | C1 | 1.1° | 0.0° |
| C7 | N3 | N | C | 176.6° | 180.0° |
| C1 | N | N3 | C | 177.7° | 180.0° |
| C1 | N | C | H4 | 177.4° | 90.0° |
| C1 | N | C | H5 | 62.6° | 30.0° |
| C1 | N | C | H6 | 57.3° | 150.0° |
| N | N3 | C7 | H3 | 179.3° | 179.9° |
| N3 | N | C | H4 | 0.0° | 90.0° |
| N3 | N | C | H5 | 120.0° | 150.0° |
| N3 | N | C | H6 | 120.0° | 30.0° |
| N3 | N | C1 | H7 | 178.9° | 180.0° |
| N | C | H4 | H5 | 120.0° | 120.0° |
| N | C | H4 | H6 | 120.0° | 120.0° |
| N | C | H5 | H6 | 120.0° | 120.0° |
| C | N | C1 | H7 | 3.5° | 0.0° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
