K40
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C3 | doub | 1.42Å | 1.42Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.50Å | |
| C3 | N7 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C4 | CL10 | sing | 1.74Å | 1.75Å | |
| C5 | C11 | sing | 1.47Å | 1.47Å | |
| C5 | N7 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | C12 | sing | 1.53Å | 1.54Å | |
| C8 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | CL14 | sing | 1.74Å | 1.76Å | |
| C9 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | N15 | sing | 1.35Å | 1.37Å | |
| C11 | O16 | doub | 1.22Å | 1.21Å | |
| C12 | N15 | sing | 1.46Å | 1.46Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| N7 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| N15 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 106.3° | 106.9° |
| C2 | C1 | C4 | 134.1° | 132.3° |
| C1 | C2 | C5 | 107.7° | 107.6° |
| C1 | C2 | C6 | 130.8° | 131.1° |
| C3 | C1 | C4 | 119.6° | 120.7° |
| C1 | C3 | N7 | 108.3° | 107.7° |
| C1 | C3 | C8 | 120.0° | 120.8° |
| C1 | C4 | C9 | 120.8° | 117.1° |
| C1 | C4 | CL10 | 119.0° | 121.5° |
| C5 | C2 | C6 | 121.5° | 121.3° |
| C2 | C5 | C11 | 120.4° | 120.4° |
| C2 | C5 | N7 | 109.7° | 109.4° |
| C2 | C6 | C12 | 110.9° | 108.9° |
| C2 | C6 | H1 | 109.1° | 109.5° |
| C2 | C6 | H2 | 109.1° | 109.5° |
| N7 | C3 | C8 | 131.6° | 131.6° |
| C3 | N7 | C5 | 108.0° | 108.4° |
| C3 | N7 | H4 | 126.0° | 125.7° |
| C3 | C8 | C13 | 119.3° | 117.1° |
| C3 | C8 | CL14 | 117.7° | 121.5° |
| C9 | C4 | CL10 | 120.2° | 121.5° |
| C4 | C9 | C13 | 118.3° | 122.2° |
| C4 | C9 | H5 | 120.9° | 118.9° |
| C11 | C5 | N7 | 129.9° | 130.2° |
| C5 | C11 | N15 | 118.5° | 117.0° |
| C5 | C11 | O16 | 120.4° | 121.5° |
| C5 | N7 | H4 | 126.0° | 125.8° |
| C6 | C12 | N15 | 114.5° | 112.5° |
| C12 | C6 | H1 | 109.1° | 109.6° |
| C12 | C6 | H2 | 109.1° | 109.6° |
| C6 | C12 | H6 | 108.2° | 108.9° |
| C6 | C12 | H7 | 108.2° | 108.9° |
| C13 | C8 | CL14 | 123.0° | 121.4° |
| C8 | C13 | C9 | 122.0° | 122.1° |
| C8 | C13 | H3 | 119.0° | 119.0° |
| C9 | C13 | H3 | 119.0° | 118.9° |
| C13 | C9 | H5 | 120.8° | 118.9° |
| N15 | C11 | O16 | 121.1° | 121.5° |
| C11 | N15 | C12 | 122.0° | 122.5° |
| C11 | N15 | H8 | 119.0° | 118.8° |
| N15 | C12 | H6 | 108.2° | 108.9° |
| N15 | C12 | H7 | 108.2° | 108.8° |
| C12 | N15 | H8 | 119.0° | 118.7° |
| H1 | C6 | H2 | 109.5° | 109.6° |
| H6 | C12 | H7 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 179.4° | 179.9° |
| C1 | C2 | C5 | C6 | 179.9° | 179.9° |
| C2 | C1 | C3 | N7 | 0.4° | 0.1° |
| C2 | C1 | C3 | C8 | 178.4° | 179.9° |
| C2 | C1 | C4 | C9 | 179.1° | 179.9° |
| C2 | C1 | C4 | CL10 | 1.3° | 0.1° |
| C1 | C2 | C5 | C11 | 179.8° | 179.8° |
| C1 | C2 | C5 | N7 | 0.5° | 0.2° |
| C1 | C2 | C6 | C12 | 153.3° | 150.4° |
| C1 | C2 | C6 | H1 | 86.5° | 89.7° |
| C1 | C2 | C6 | H2 | 33.0° | 30.5° |
| C3 | C1 | C2 | C5 | 0.6° | 0.2° |
| C3 | C1 | C2 | C6 | 179.6° | 179.7° |
| C1 | C3 | N7 | C8 | 178.5° | 180.0° |
| C3 | C1 | C4 | C9 | 0.0° | 0.0° |
| C3 | C1 | C4 | CL10 | 179.6° | 179.8° |
| C1 | C3 | N7 | C5 | 0.1° | 0.0° |
| C1 | C3 | C8 | C13 | 1.2° | 0.4° |
| C1 | C3 | C8 | CL14 | 179.8° | 179.7° |
| C1 | C3 | N7 | H4 | 179.9° | 180.0° |
| C4 | C1 | C2 | C5 | 179.8° | 179.9° |
| C4 | C1 | C2 | C6 | 0.4° | 0.2° |
| C4 | C1 | C3 | N7 | 179.7° | 180.0° |
| C4 | C1 | C3 | C8 | 1.0° | 0.0° |
| C1 | C4 | C9 | CL10 | 179.6° | 179.8° |
| C1 | C4 | C9 | C13 | 0.7° | 0.3° |
| C1 | C4 | C9 | H5 | 179.3° | 179.7° |
| C2 | C5 | N7 | C3 | 0.3° | 0.1° |
| C2 | C5 | C11 | N7 | 179.1° | 180.0° |
| C5 | C2 | C6 | C12 | 26.6° | 29.4° |
| C2 | C5 | C11 | N15 | 15.6° | 13.4° |
| C2 | C5 | C11 | O16 | 163.2° | 166.6° |
| C5 | C2 | C6 | H1 | 93.7° | 90.4° |
| C5 | C2 | C6 | H2 | 146.8° | 149.3° |
| C2 | C5 | N7 | H4 | 179.7° | 179.9° |
| C6 | C2 | C5 | C11 | 0.4° | 0.3° |
| C6 | C2 | C5 | N7 | 179.6° | 179.7° |
| C2 | C6 | C12 | H1 | 120.2° | 119.8° |
| C2 | C6 | C12 | H2 | 120.2° | 119.8° |
| C2 | C6 | C12 | N15 | 39.2° | 46.4° |
| C2 | C6 | H1 | H2 | 119.3° | 120.2° |
| C2 | C6 | C12 | H6 | 160.0° | 167.2° |
| C2 | C6 | C12 | H7 | 81.5° | 74.3° |
| C3 | N7 | C5 | C11 | 179.4° | 179.9° |
| C3 | N7 | C5 | H4 | 180.0° | 180.0° |
| N7 | C3 | C8 | C13 | 179.6° | 179.6° |
| N7 | C3 | C8 | CL14 | 1.4° | 0.3° |
| C8 | C3 | N7 | C5 | 178.5° | 180.0° |
| C3 | C8 | C13 | CL14 | 178.9° | 179.4° |
| C3 | C8 | C13 | C9 | 0.4° | 0.7° |
| C3 | C8 | C13 | H3 | 179.6° | 179.4° |
| C8 | C3 | N7 | H4 | 1.6° | 0.0° |
| C4 | C9 | C13 | C8 | 0.5° | 0.6° |
| C4 | C9 | C13 | H5 | 180.0° | 180.0° |
| C4 | C9 | C13 | H3 | 179.5° | 179.4° |
| CL10 | C4 | C9 | C13 | 179.7° | 179.9° |
| CL10 | C4 | C9 | H5 | 0.3° | 0.0° |
| C5 | C11 | N15 | O16 | 178.8° | 179.9° |
| C5 | C11 | N15 | C12 | 0.4° | 7.3° |
| C11 | C5 | N7 | H4 | 0.6° | 0.1° |
| C5 | C11 | N15 | H8 | 179.6° | 172.8° |
| N7 | C5 | C11 | N15 | 165.3° | 166.6° |
| N7 | C5 | C11 | O16 | 15.9° | 13.4° |
| C6 | C12 | N15 | C11 | 27.7° | 38.5° |
| C6 | C12 | N15 | H6 | 120.7° | 120.8° |
| C6 | C12 | N15 | H7 | 120.7° | 120.8° |
| C12 | C6 | H1 | H2 | 119.3° | 120.3° |
| C6 | C12 | H6 | H7 | 117.7° | 118.5° |
| C6 | C12 | N15 | H8 | 152.3° | 141.6° |
| C8 | C13 | C9 | H3 | 180.0° | 179.9° |
| C8 | C13 | C9 | H5 | 179.5° | 179.4° |
| CL14 | C8 | C13 | C9 | 179.4° | 180.0° |
| CL14 | C8 | C13 | H3 | 0.6° | 0.0° |
| C11 | N15 | C12 | H8 | 180.0° | 180.0° |
| C11 | N15 | C12 | H6 | 148.4° | 159.3° |
| C11 | N15 | C12 | H7 | 93.0° | 82.3° |
| O16 | C11 | N15 | C12 | 178.4° | 172.7° |
| O16 | C11 | N15 | H8 | 1.6° | 7.3° |
| N15 | C12 | C6 | H1 | 81.0° | 73.4° |
| N15 | C12 | C6 | H2 | 159.5° | 166.2° |
| N15 | C12 | H6 | H7 | 117.7° | 118.5° |
| H1 | C6 | C12 | H6 | 39.7° | 47.4° |
| H1 | C6 | C12 | H7 | 158.3° | 165.9° |
| H2 | C6 | C12 | H6 | 79.8° | 73.0° |
| H2 | C6 | C12 | H7 | 38.7° | 45.5° |
| H3 | C13 | C9 | H5 | 0.5° | 0.6° |
| H6 | C12 | N15 | H8 | 31.6° | 20.8° |
| H7 | C12 | N15 | H8 | 87.0° | 97.7° |
