K6R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C1 | sing | 1.74Å | 1.73Å | |
| N | C1 | doub | 1.32Å | 1.32Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C12 | sing | 1.43Å | 1.43Å | |
| C | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C12 | N2 | trip | 1.14Å | 1.14Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.39Å | 1.37Å | |
| N1 | C5 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C1 | N | 116.5° | 119.7° |
| CL | C1 | C | 118.6° | 119.7° |
| C1 | N | C2 | 116.8° | 122.1° |
| N | C1 | C | 124.9° | 120.6° |
| N | C2 | C3 | 124.1° | 121.3° |
| N | C2 | H1 | 117.9° | 119.3° |
| C1 | C | C12 | 121.5° | 120.7° |
| C1 | C | C4 | 117.6° | 118.7° |
| C2 | C3 | C4 | 118.7° | 119.3° |
| C3 | C2 | H1 | 117.9° | 119.4° |
| C2 | C3 | H2 | 120.7° | 120.4° |
| C12 | C | C4 | 120.8° | 120.6° |
| C | C12 | N2 | 176.9° | 180.0° |
| C | C4 | C3 | 117.9° | 118.1° |
| C | C4 | N1 | 119.9° | 121.0° |
| C3 | C4 | N1 | 122.2° | 120.9° |
| C4 | C3 | H2 | 120.7° | 120.4° |
| C4 | N1 | C5 | 121.1° | 120.0° |
| C4 | N1 | H10 | 106.5° | 120.0° |
| N1 | C5 | C6 | 113.4° | 109.5° |
| N1 | C5 | H3 | 108.5° | 109.5° |
| N1 | C5 | H4 | 108.5° | 109.5° |
| C5 | N1 | H10 | 106.5° | 120.0° |
| C10 | C11 | C6 | 120.7° | 120.0° |
| C11 | C10 | C9 | 120.2° | 120.0° |
| C11 | C10 | H8 | 119.9° | 120.0° |
| C10 | C11 | H9 | 119.6° | 120.0° |
| C11 | C6 | C5 | 120.8° | 120.0° |
| C11 | C6 | C7 | 118.5° | 120.0° |
| C6 | C11 | H9 | 119.6° | 120.0° |
| C10 | C9 | C8 | 119.7° | 120.0° |
| C10 | C9 | H7 | 120.2° | 120.0° |
| C9 | C10 | H8 | 119.9° | 120.1° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C6 | C5 | H3 | 108.5° | 109.5° |
| C6 | C5 | H4 | 108.5° | 109.5° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C6 | C7 | H5 | 119.6° | 120.0° |
| C9 | C8 | C7 | 120.2° | 120.0° |
| C9 | C8 | H6 | 119.9° | 120.0° |
| C8 | C9 | H7 | 120.1° | 120.0° |
| C8 | C7 | H5 | 119.7° | 120.0° |
| C7 | C8 | H6 | 119.9° | 120.0° |
| H3 | C5 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C1 | N | C | 178.7° | 179.8° |
| CL | C1 | N | C2 | 178.4° | 179.8° |
| CL | C1 | C | C12 | 0.6° | 0.3° |
| CL | C1 | C | C4 | 178.9° | 179.8° |
| C1 | N | C2 | C3 | 0.5° | 0.0° |
| N | C1 | C | C12 | 178.0° | 180.0° |
| N | C1 | C | C4 | 0.2° | 0.0° |
| C1 | N | C2 | H1 | 179.5° | 180.0° |
| C2 | N | C1 | C | 0.3° | 0.0° |
| N | C2 | C3 | H1 | 180.0° | 179.9° |
| N | C2 | C3 | C4 | 0.1° | 0.1° |
| N | C2 | C3 | H2 | 179.9° | 179.9° |
| C1 | C | C12 | C4 | 178.2° | 180.0° |
| C1 | C | C12 | N2 | 4.2° | 116.4° |
| C1 | C | C4 | C3 | 0.5° | 0.0° |
| C1 | C | C4 | N1 | 179.1° | 180.0° |
| C2 | C3 | C4 | C | 0.3° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | N1 | 179.2° | 180.0° |
| C12 | C | C4 | C3 | 177.7° | 180.0° |
| C12 | C | C4 | N1 | 2.7° | 0.0° |
| C4 | C | C12 | N2 | 174.0° | 63.6° |
| C | C4 | C3 | N1 | 179.6° | 180.0° |
| C | C4 | N1 | C5 | 179.4° | 180.0° |
| C | C4 | C3 | H2 | 179.6° | 179.9° |
| C | C4 | N1 | H10 | 57.8° | 0.0° |
| C3 | C4 | N1 | C5 | 1.1° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C3 | C4 | N1 | H10 | 122.7° | 180.0° |
| C4 | N1 | C5 | H10 | 121.6° | 180.0° |
| C4 | N1 | C5 | C6 | 58.3° | 180.0° |
| N1 | C4 | C3 | H2 | 0.8° | 0.0° |
| C4 | N1 | C5 | H3 | 62.3° | 60.0° |
| C4 | N1 | C5 | H4 | 178.8° | 60.0° |
| N1 | C5 | C6 | C11 | 13.0° | 90.3° |
| N1 | C5 | C6 | H3 | 120.6° | 120.0° |
| N1 | C5 | C6 | H4 | 120.6° | 120.0° |
| N1 | C5 | C6 | C7 | 167.1° | 90.0° |
| N1 | C5 | H3 | H4 | 118.2° | 120.0° |
| C10 | C11 | C6 | H9 | 180.0° | 179.4° |
| C11 | C10 | C9 | H8 | 180.0° | 179.7° |
| C10 | C11 | C6 | C5 | 179.9° | 179.7° |
| C10 | C11 | C6 | C7 | 0.0° | 0.6° |
| C11 | C10 | C9 | C8 | 0.1° | 0.3° |
| C11 | C10 | C9 | H7 | 179.9° | 179.7° |
| C6 | C11 | C10 | C9 | 0.1° | 0.6° |
| C11 | C6 | C5 | C7 | 179.9° | 179.8° |
| C11 | C6 | C7 | C8 | 0.1° | 0.3° |
| C11 | C6 | C5 | H3 | 133.6° | 29.8° |
| C11 | C6 | C5 | H4 | 107.6° | 149.7° |
| C11 | C6 | C7 | H5 | 179.9° | 179.7° |
| C6 | C11 | C10 | H8 | 179.9° | 179.7° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | H9 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 179.8° | 180.0° |
| C6 | C5 | H3 | H4 | 118.2° | 120.0° |
| C5 | C6 | C7 | H5 | 0.2° | 0.0° |
| C5 | C6 | C11 | H9 | 0.1° | 0.2° |
| C6 | C5 | N1 | H10 | 179.8° | 0.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | H3 | 46.5° | 150.0° |
| C7 | C6 | C5 | H4 | 72.3° | 30.0° |
| C6 | C7 | C8 | H6 | 179.9° | 180.0° |
| C7 | C6 | C11 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | H5 | 179.9° | 180.0° |
| C8 | C9 | C10 | H8 | 179.9° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H3 | C5 | N1 | H10 | 59.2° | 120.0° |
| H4 | C5 | N1 | H10 | 59.6° | 120.0° |
| H5 | C7 | C8 | H6 | 0.1° | 0.0° |
| H6 | C8 | C9 | H7 | 0.0° | 0.0° |
| H7 | C9 | C10 | H8 | 0.1° | 0.0° |
| H8 | C10 | C11 | H9 | 0.1° | 0.3° |
