KC0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | trip | 1.14Å | 1.14Å | |
| C7 | C6 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | sing | 1.51Å | 1.48Å | |
| C4 | C5 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | N | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C8 | sing | 1.46Å | 1.44Å | Aromatic |
| N | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C | BR | sing | 1.89Å | 1.90Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C7 | C6 | 174.9° | 179.9° |
| C7 | C6 | C5 | 110.5° | 109.5° |
| C7 | C6 | H3 | 109.2° | 109.4° |
| C7 | C6 | H4 | 109.2° | 109.4° |
| C6 | C5 | C4 | 127.0° | 126.5° |
| C6 | C5 | C8 | 126.6° | 126.5° |
| C5 | C6 | H3 | 109.2° | 109.5° |
| C5 | C6 | H4 | 109.2° | 109.5° |
| C5 | C4 | N | 110.2° | 110.0° |
| C4 | C5 | C8 | 106.3° | 107.0° |
| C5 | C4 | H5 | 124.9° | 125.0° |
| C4 | N | C3 | 109.0° | 109.8° |
| N | C4 | H5 | 124.9° | 125.0° |
| C4 | N | H6 | 125.5° | 125.1° |
| C5 | C8 | C9 | 134.0° | 134.0° |
| C5 | C8 | C3 | 107.1° | 106.1° |
| N | C3 | C8 | 107.4° | 107.1° |
| N | C3 | C2 | 131.0° | 133.4° |
| C3 | N | H6 | 125.5° | 125.1° |
| C9 | C8 | C3 | 118.9° | 120.0° |
| C8 | C9 | C | 118.8° | 119.7° |
| C8 | C9 | H7 | 120.6° | 120.2° |
| C8 | C3 | C2 | 121.6° | 119.5° |
| C9 | C | C1 | 122.3° | 120.3° |
| C9 | C | BR | 118.9° | 119.9° |
| C | C9 | H7 | 120.6° | 120.1° |
| C3 | C2 | C1 | 119.0° | 119.9° |
| C3 | C2 | H2 | 120.5° | 120.1° |
| C1 | C | BR | 118.8° | 119.8° |
| C | C1 | C2 | 119.4° | 120.7° |
| C | C1 | H1 | 120.3° | 119.7° |
| C2 | C1 | H1 | 120.3° | 119.6° |
| C1 | C2 | H2 | 120.5° | 120.0° |
| H3 | C6 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | C6 | C5 | 57.3° | 6.1° |
| N1 | C7 | C6 | H3 | 62.8° | 126.1° |
| N1 | C7 | C6 | H4 | 177.5° | 114.0° |
| C7 | C6 | C5 | H3 | 120.2° | 120.0° |
| C7 | C6 | C5 | H4 | 120.2° | 120.0° |
| C7 | C6 | C5 | C4 | 110.9° | 95.0° |
| C7 | C6 | C5 | C8 | 64.6° | 85.0° |
| C7 | C6 | H3 | H4 | 119.5° | 119.9° |
| C6 | C5 | C4 | C8 | 176.2° | 179.9° |
| C6 | C5 | C4 | N | 175.3° | 180.0° |
| C6 | C5 | C8 | C9 | 4.5° | 0.1° |
| C6 | C5 | C8 | C3 | 176.0° | 180.0° |
| C5 | C6 | H3 | H4 | 119.5° | 120.0° |
| C6 | C5 | C4 | H5 | 4.7° | 0.0° |
| C5 | C4 | N | H5 | 180.0° | 180.0° |
| C5 | C4 | N | C3 | 1.2° | 0.0° |
| C4 | C5 | C8 | C9 | 179.3° | 180.0° |
| C4 | C5 | C8 | C3 | 0.2° | 0.0° |
| C4 | C5 | C6 | H3 | 129.0° | 145.1° |
| C4 | C5 | C6 | H4 | 9.3° | 25.0° |
| C5 | C4 | N | H6 | 178.8° | 180.0° |
| N | C4 | C5 | C8 | 0.9° | 0.0° |
| C4 | N | C3 | H6 | 180.0° | 179.9° |
| C4 | N | C3 | C8 | 1.0° | 0.0° |
| C4 | N | C3 | C2 | 177.9° | 180.0° |
| C5 | C8 | C3 | N | 0.5° | 0.0° |
| C5 | C8 | C9 | C3 | 179.5° | 179.9° |
| C5 | C8 | C9 | C | 179.1° | 179.7° |
| C5 | C8 | C3 | C2 | 178.5° | 179.9° |
| C8 | C5 | C6 | H3 | 55.6° | 35.0° |
| C8 | C5 | C6 | H4 | 175.3° | 155.1° |
| C8 | C5 | C4 | H5 | 179.1° | 180.0° |
| C5 | C8 | C9 | H7 | 0.9° | 0.1° |
| N | C3 | C8 | C9 | 179.9° | 180.0° |
| N | C3 | C8 | C2 | 179.0° | 179.9° |
| N | C3 | C2 | C1 | 179.3° | 179.9° |
| N | C3 | C2 | H2 | 0.7° | 0.1° |
| C3 | N | C4 | H5 | 178.8° | 180.0° |
| C8 | C9 | C | H7 | 180.0° | 179.8° |
| C9 | C8 | C3 | C2 | 1.1° | 0.0° |
| C8 | C9 | C | C1 | 0.6° | 0.5° |
| C8 | C9 | C | BR | 177.4° | 180.0° |
| C3 | C8 | C9 | C | 0.4° | 0.3° |
| C8 | C3 | C2 | C1 | 1.9° | 0.0° |
| C8 | C3 | C2 | H2 | 178.1° | 180.0° |
| C8 | C3 | N | H6 | 179.0° | 180.0° |
| C3 | C8 | C9 | H7 | 179.6° | 179.9° |
| C9 | C | C1 | BR | 178.0° | 179.5° |
| C9 | C | C1 | C2 | 1.4° | 0.5° |
| C9 | C | C1 | H1 | 178.6° | 179.7° |
| C3 | C2 | C1 | C | 2.0° | 0.3° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 178.0° | 180.0° |
| C2 | C3 | N | H6 | 2.1° | 0.1° |
| C | C1 | C2 | H1 | 180.0° | 179.8° |
| C | C1 | C2 | H2 | 178.0° | 179.8° |
| C1 | C | C9 | H7 | 179.4° | 179.7° |
| BR | C | C1 | C2 | 176.6° | 180.0° |
| BR | C | C1 | H1 | 3.4° | 0.2° |
| BR | C | C9 | H7 | 2.6° | 0.2° |
| H1 | C1 | C2 | H2 | 2.0° | 0.0° |
| H5 | C4 | N | H6 | 1.2° | 0.1° |
