KC3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | C1 | sing | 1.53Å | 1.54Å | |
| C3 | N1 | sing | 1.47Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | C9 | sing | 1.39Å | 1.44Å | |
| N1 | C2 | sing | 1.47Å | 1.44Å | |
| C7 | C6 | sing | 1.41Å | 1.37Å | Aromatic |
| C9 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.27Å | Aromatic |
| C6 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| N3 | C10 | sing | 1.35Å | 1.28Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.42Å | Aromatic |
| C10 | N5 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.54Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C5 | C4 | 109.7° | 109.5° |
| C11 | C5 | C1 | 110.7° | 109.5° |
| C11 | C5 | H3 | 107.7° | 109.5° |
| C5 | C11 | H4 | 109.5° | 109.5° |
| C5 | C11 | H5 | 109.5° | 109.4° |
| C5 | C11 | H6 | 109.5° | 109.4° |
| C5 | C4 | C3 | 113.7° | 109.3° |
| C4 | C5 | C1 | 113.3° | 109.5° |
| C5 | C4 | H1 | 108.4° | 109.5° |
| C5 | C4 | H2 | 108.4° | 109.4° |
| C4 | C5 | H3 | 107.6° | 109.4° |
| C4 | C3 | N1 | 104.7° | 108.8° |
| C3 | C4 | H1 | 108.4° | 109.5° |
| C3 | C4 | H2 | 108.4° | 109.6° |
| C4 | C3 | H12 | 110.7° | 109.5° |
| C4 | C3 | H13 | 110.6° | 109.5° |
| C5 | C1 | C2 | 113.0° | 109.3° |
| C1 | C5 | H3 | 107.7° | 109.4° |
| C5 | C1 | H14 | 108.6° | 109.5° |
| C5 | C1 | H15 | 108.6° | 109.5° |
| C3 | N1 | C9 | 119.5° | 120.7° |
| C3 | N1 | C2 | 117.2° | 118.7° |
| N1 | C3 | H12 | 110.7° | 109.6° |
| N1 | C3 | H13 | 110.7° | 109.7° |
| C1 | C2 | N1 | 105.0° | 108.8° |
| C2 | C1 | H14 | 108.6° | 109.5° |
| C2 | C1 | H15 | 108.6° | 109.5° |
| C1 | C2 | H16 | 110.5° | 109.6° |
| C1 | C2 | H17 | 110.6° | 109.6° |
| C7 | C8 | C9 | 118.4° | 120.1° |
| C8 | C7 | C6 | 118.6° | 119.1° |
| C8 | C7 | H7 | 120.7° | 120.4° |
| C7 | C8 | H8 | 120.8° | 119.9° |
| C8 | C9 | N1 | 119.4° | 119.6° |
| C8 | C9 | N2 | 120.2° | 120.8° |
| C9 | C8 | H8 | 120.8° | 119.9° |
| C9 | N1 | C2 | 122.3° | 120.6° |
| N1 | C9 | N2 | 120.2° | 119.6° |
| N1 | C2 | H16 | 110.6° | 109.6° |
| N1 | C2 | H17 | 110.6° | 109.6° |
| C7 | C6 | N3 | 119.7° | 119.4° |
| C7 | C6 | N4 | 134.1° | 133.8° |
| C6 | C7 | H7 | 120.7° | 120.5° |
| C9 | N2 | N3 | 118.2° | 120.5° |
| N3 | C6 | N4 | 106.2° | 106.8° |
| C6 | N3 | N2 | 124.9° | 120.1° |
| C6 | N3 | C10 | 116.1° | 106.0° |
| C6 | N4 | N5 | 105.4° | 109.3° |
| N2 | N3 | C10 | 119.0° | 133.9° |
| N3 | C10 | N5 | 105.5° | 107.7° |
| N3 | C10 | C12 | 129.2° | 126.2° |
| N4 | N5 | C10 | 106.8° | 110.2° |
| N5 | C10 | C12 | 125.3° | 126.2° |
| C10 | C12 | H9 | 109.5° | 109.5° |
| C10 | C12 | H10 | 109.5° | 109.5° |
| C10 | C12 | H11 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.4° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H9 | C12 | H11 | 109.4° | 109.4° |
| H10 | C12 | H11 | 109.4° | 109.5° |
| H12 | C3 | H13 | 109.4° | 109.7° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H16 | C2 | H17 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C5 | C4 | C1 | 124.2° | 120.0° |
| C11 | C5 | C4 | H3 | 116.9° | 120.0° |
| C11 | C5 | C4 | C3 | 167.3° | 178.6° |
| C11 | C5 | C1 | H3 | 117.5° | 120.0° |
| C11 | C5 | C1 | C2 | 166.9° | 178.6° |
| C11 | C5 | C4 | H1 | 46.6° | 61.4° |
| C11 | C5 | C4 | H2 | 72.1° | 58.6° |
| C5 | C11 | H4 | H5 | 120.0° | 120.0° |
| C5 | C11 | H4 | H6 | 120.0° | 119.9° |
| C5 | C11 | H5 | H6 | 120.0° | 120.0° |
| C11 | C5 | C1 | H14 | 72.6° | 58.7° |
| C11 | C5 | C1 | H15 | 46.4° | 61.5° |
| C5 | C4 | C3 | H1 | 120.6° | 119.9° |
| C5 | C4 | C3 | H2 | 120.6° | 119.9° |
| C4 | C5 | C1 | H3 | 118.8° | 119.9° |
| C5 | C4 | C3 | N1 | 7.4° | 54.7° |
| C4 | C5 | C1 | C2 | 43.3° | 61.3° |
| C5 | C4 | H1 | H2 | 118.1° | 120.0° |
| C4 | C5 | C11 | H4 | 180.0° | 60.0° |
| C4 | C5 | C11 | H5 | 60.0° | 180.0° |
| C4 | C5 | C11 | H6 | 60.0° | 60.0° |
| C5 | C4 | C3 | H12 | 111.9° | 174.4° |
| C5 | C4 | C3 | H13 | 126.6° | 65.2° |
| C4 | C5 | C1 | H14 | 163.8° | 178.7° |
| C4 | C5 | C1 | H15 | 77.3° | 58.6° |
| C3 | C4 | C5 | C1 | 43.1° | 61.3° |
| C4 | C3 | N1 | H12 | 119.3° | 119.7° |
| C4 | C3 | N1 | H13 | 119.2° | 119.8° |
| C4 | C3 | N1 | C9 | 99.6° | 126.4° |
| C4 | C3 | N1 | C2 | 69.0° | 53.7° |
| C3 | C4 | H1 | H2 | 118.1° | 120.2° |
| C3 | C4 | C5 | H3 | 75.8° | 58.6° |
| C4 | C3 | H12 | H13 | 122.2° | 120.3° |
| C5 | C1 | C2 | H14 | 120.5° | 120.0° |
| C5 | C1 | C2 | H15 | 120.6° | 120.0° |
| C5 | C1 | C2 | N1 | 6.6° | 54.6° |
| C1 | C5 | C4 | H1 | 77.6° | 58.6° |
| C1 | C5 | C4 | H2 | 163.7° | 178.7° |
| C1 | C5 | C11 | H4 | 54.3° | 60.1° |
| C1 | C5 | C11 | H5 | 174.3° | 60.0° |
| C1 | C5 | C11 | H6 | 65.7° | 180.0° |
| C5 | C1 | H14 | H15 | 118.4° | 120.1° |
| C5 | C1 | C2 | H16 | 125.8° | 174.4° |
| C5 | C1 | C2 | H17 | 112.7° | 65.1° |
| C3 | N1 | C2 | C1 | 68.7° | 53.6° |
| C3 | N1 | C9 | C8 | 11.4° | 5.5° |
| C3 | N1 | C9 | C2 | 168.0° | 179.9° |
| C3 | N1 | C9 | N2 | 163.6° | 174.4° |
| N1 | C3 | C4 | H1 | 128.0° | 65.3° |
| N1 | C3 | C4 | H2 | 113.2° | 174.6° |
| N1 | C3 | H12 | H13 | 122.2° | 120.5° |
| C3 | N1 | C2 | H16 | 172.0° | 173.5° |
| C3 | N1 | C2 | H17 | 50.6° | 66.1° |
| C1 | C2 | N1 | C9 | 99.6° | 126.4° |
| C1 | C2 | N1 | H16 | 119.3° | 119.8° |
| C1 | C2 | N1 | H17 | 119.3° | 119.7° |
| C2 | C1 | C5 | H3 | 75.6° | 58.6° |
| C2 | C1 | H14 | H15 | 118.4° | 120.0° |
| C1 | C2 | H16 | H17 | 122.0° | 120.4° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | N1 | 177.7° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | N2 | 2.7° | 0.1° |
| C8 | C7 | C6 | N3 | 0.4° | 0.0° |
| C8 | C7 | C6 | N4 | 179.2° | 179.7° |
| C8 | C9 | N1 | N2 | 174.9° | 179.9° |
| C8 | C9 | N1 | C2 | 179.4° | 174.5° |
| C9 | C8 | C7 | C6 | 1.7° | 0.0° |
| C8 | C9 | N2 | N3 | 2.4° | 0.0° |
| C9 | C8 | C7 | H7 | 178.3° | 179.9° |
| N1 | C9 | N2 | N3 | 177.3° | 179.9° |
| N1 | C9 | C8 | H8 | 2.3° | 0.2° |
| C9 | N1 | C3 | H12 | 141.1° | 6.7° |
| C9 | N1 | C3 | H13 | 19.6° | 113.8° |
| C9 | N1 | C2 | H16 | 19.7° | 6.6° |
| C9 | N1 | C2 | H17 | 141.1° | 113.8° |
| C2 | N1 | C9 | N2 | 4.5° | 5.6° |
| C2 | N1 | C3 | H12 | 50.3° | 173.4° |
| C2 | N1 | C3 | H13 | 171.8° | 66.1° |
| N1 | C2 | C1 | H14 | 114.0° | 174.6° |
| N1 | C2 | C1 | H15 | 127.1° | 65.3° |
| N1 | C2 | H16 | H17 | 122.1° | 120.4° |
| C7 | C6 | N3 | N4 | 179.8° | 179.8° |
| C7 | C6 | N3 | N2 | 0.1° | 0.1° |
| C7 | C6 | N3 | C10 | 179.9° | 179.8° |
| C7 | C6 | N4 | N5 | 179.4° | 179.8° |
| C6 | C7 | C8 | H8 | 178.3° | 179.9° |
| C9 | N2 | N3 | C6 | 1.1° | 0.1° |
| C9 | N2 | N3 | C10 | 178.9° | 179.6° |
| N2 | C9 | C8 | H8 | 177.3° | 179.9° |
| C6 | N3 | N2 | C10 | 180.0° | 179.6° |
| N3 | C6 | N4 | N5 | 0.3° | 0.0° |
| C6 | N3 | C10 | N5 | 0.8° | 0.0° |
| C6 | N3 | C10 | C12 | 179.7° | 180.0° |
| N3 | C6 | C7 | H7 | 179.5° | 180.0° |
| N4 | C6 | N3 | N2 | 179.7° | 179.7° |
| N4 | C6 | N3 | C10 | 0.3° | 0.1° |
| C6 | N4 | N5 | C10 | 0.7° | 0.0° |
| N4 | C6 | C7 | H7 | 0.8° | 0.2° |
| N2 | N3 | C10 | N5 | 179.2° | 179.7° |
| N2 | N3 | C10 | C12 | 0.3° | 0.4° |
| N3 | C10 | N5 | N4 | 0.9° | 0.0° |
| N3 | C10 | N5 | C12 | 179.0° | 180.0° |
| N3 | C10 | C12 | H9 | 178.7° | 90.0° |
| N3 | C10 | C12 | H10 | 58.7° | 29.9° |
| N3 | C10 | C12 | H11 | 61.3° | 150.0° |
| N4 | N5 | C10 | C12 | 179.9° | 180.0° |
| N5 | C10 | C12 | H9 | 0.0° | 90.0° |
| N5 | C10 | C12 | H10 | 120.0° | 150.0° |
| N5 | C10 | C12 | H11 | 120.0° | 30.0° |
| C10 | C12 | H9 | H10 | 120.0° | 120.0° |
| C10 | C12 | H9 | H11 | 120.0° | 120.0° |
| C10 | C12 | H10 | H11 | 120.0° | 120.0° |
| H1 | C4 | C5 | H3 | 163.5° | 178.6° |
| H1 | C4 | C3 | H12 | 8.8° | 54.5° |
| H1 | C4 | C3 | H13 | 112.7° | 174.9° |
| H2 | C4 | C5 | H3 | 44.8° | 61.4° |
| H2 | C4 | C3 | H12 | 127.5° | 65.7° |
| H2 | C4 | C3 | H13 | 6.0° | 54.7° |
| H3 | C5 | C11 | H4 | 63.2° | 180.0° |
| H3 | C5 | C11 | H5 | 56.8° | 60.0° |
| H3 | C5 | C11 | H6 | 176.8° | 60.0° |
| H3 | C5 | C1 | H14 | 44.9° | 61.3° |
| H3 | C5 | C1 | H15 | 163.9° | 178.5° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H7 | C7 | C8 | H8 | 1.7° | 0.1° |
| H9 | C12 | H10 | H11 | 119.9° | 120.0° |
| H14 | C1 | C2 | H16 | 5.3° | 65.6° |
| H14 | C1 | C2 | H17 | 126.8° | 54.8° |
| H15 | C1 | C2 | H16 | 113.6° | 54.4° |
| H15 | C1 | C2 | H17 | 7.8° | 174.9° |
