KCC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.39Å | 1.35Å | |
| C2 | C3 | doub | 1.41Å | 1.44Å | Aromatic |
| C3 | N2 | sing | 1.31Å | 1.31Å | Aromatic |
| N2 | C4 | doub | 1.34Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | N3 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 122.2° | 120.0° |
| C1 | N1 | H4 | 106.2° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C2 | C3 | 119.4° | 119.7° |
| N1 | C2 | N3 | 119.2° | 119.8° |
| C2 | N1 | H4 | 106.2° | 120.0° |
| C2 | C3 | N2 | 122.0° | 120.5° |
| C3 | C2 | N3 | 121.4° | 120.5° |
| C2 | C3 | H5 | 119.0° | 119.7° |
| C3 | N2 | C4 | 117.5° | 119.9° |
| N2 | C3 | H5 | 119.0° | 119.7° |
| N2 | C4 | C5 | 120.1° | 121.0° |
| N2 | C4 | C9 | 120.6° | 119.8° |
| C4 | C5 | C6 | 120.1° | 119.7° |
| C5 | C4 | C9 | 119.3° | 119.3° |
| C4 | C5 | H6 | 120.0° | 120.1° |
| C5 | C6 | C7 | 120.6° | 121.0° |
| C6 | C5 | H6 | 120.0° | 120.2° |
| C5 | C6 | H7 | 119.7° | 119.6° |
| C6 | C7 | C8 | 120.6° | 120.9° |
| C7 | C6 | H7 | 119.7° | 119.5° |
| C6 | C7 | H8 | 119.7° | 119.6° |
| C7 | C8 | C9 | 119.9° | 119.7° |
| C8 | C7 | H8 | 119.7° | 119.5° |
| C7 | C8 | H9 | 120.0° | 120.1° |
| C8 | C9 | N3 | 119.5° | 121.0° |
| C8 | C9 | C4 | 119.6° | 119.4° |
| C9 | C8 | H9 | 120.0° | 120.1° |
| C9 | N3 | C2 | 117.4° | 119.7° |
| N3 | C9 | C4 | 120.9° | 119.6° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H4 | 121.7° | 179.7° |
| C1 | N1 | C2 | C3 | 158.0° | 0.3° |
| C1 | N1 | C2 | N3 | 23.0° | 179.8° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H3 | H2 | 120.0° | 120.0° |
| N1 | C2 | C3 | N3 | 179.0° | 180.0° |
| N1 | C2 | C3 | N2 | 178.9° | 180.0° |
| N1 | C2 | N3 | C9 | 179.9° | 180.0° |
| C2 | N1 | C1 | H1 | 180.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| C2 | N1 | C1 | H2 | 60.0° | 180.0° |
| N1 | C2 | C3 | H5 | 1.1° | 0.0° |
| C2 | C3 | N2 | H5 | 180.0° | 180.0° |
| C2 | C3 | N2 | C4 | 1.7° | 0.0° |
| C3 | C2 | N3 | C9 | 1.1° | 0.0° |
| C3 | C2 | N1 | H4 | 80.3° | 180.0° |
| C3 | N2 | C4 | C5 | 179.4° | 180.0° |
| N2 | C3 | C2 | N3 | 0.1° | 0.0° |
| C3 | N2 | C4 | C9 | 2.1° | 0.0° |
| N2 | C4 | C5 | C9 | 178.5° | 180.0° |
| N2 | C4 | C5 | C6 | 179.5° | 180.0° |
| N2 | C4 | C9 | C8 | 179.7° | 180.0° |
| N2 | C4 | C9 | N3 | 0.9° | 0.0° |
| N2 | C4 | C5 | H6 | 0.5° | 0.0° |
| C4 | N2 | C3 | H5 | 178.4° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C4 | C9 | C8 | 1.2° | 0.0° |
| C5 | C4 | C9 | N3 | 179.5° | 180.0° |
| C4 | C5 | C6 | H7 | 179.7° | 179.9° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | C9 | 1.0° | 0.0° |
| C5 | C6 | C7 | H8 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C5 | H6 | 179.7° | 180.0° |
| C6 | C7 | C8 | H9 | 179.8° | 179.9° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C7 | C8 | C9 | N3 | 179.8° | 180.0° |
| C7 | C8 | C9 | C4 | 0.8° | 0.0° |
| C8 | C7 | C6 | H7 | 179.9° | 179.9° |
| C8 | C9 | N3 | C4 | 179.3° | 180.0° |
| C8 | C9 | N3 | C2 | 178.7° | 180.0° |
| C9 | C8 | C7 | H8 | 179.8° | 180.0° |
| N3 | C9 | C8 | H9 | 0.2° | 0.1° |
| C2 | N3 | C9 | C4 | 0.7° | 0.0° |
| N3 | C2 | N1 | H4 | 98.7° | 0.0° |
| N3 | C2 | C3 | H5 | 180.0° | 180.0° |
| C9 | C4 | C5 | H6 | 179.1° | 180.0° |
| C4 | C9 | C8 | H9 | 179.2° | 179.9° |
| H4 | N1 | C1 | H1 | 58.3° | 119.7° |
| H4 | N1 | C1 | H3 | 61.7° | 120.3° |
| H4 | N1 | C1 | H2 | 178.3° | 0.3° |
| H6 | C5 | C6 | H7 | 0.3° | 0.1° |
| H7 | C6 | C7 | H8 | 0.1° | 0.1° |
| H8 | C7 | C8 | H9 | 0.2° | 0.1° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
