KR4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C8 | sing | 1.51Å | 1.53Å | |
| O | C12 | sing | 1.43Å | 1.47Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.40Å | 1.34Å | |
| N3 | C4 | sing | 1.38Å | 1.36Å | |
| C4 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| N2 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| N1 | C3 | doub | 1.33Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | N | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | N | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | C13 | sing | 1.48Å | 1.49Å | |
| C18 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| CL | C17 | sing | 1.74Å | 1.80Å | |
| C1 | C | sing | 1.53Å | 1.49Å | |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| O | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C8 | 113.5° | 109.5° |
| C11 | C12 | O | 113.0° | 109.5° |
| C11 | C12 | H5 | 108.6° | 109.5° |
| C11 | C12 | H6 | 108.6° | 109.5° |
| C12 | C11 | H7 | 108.4° | 109.5° |
| C12 | C11 | H8 | 108.4° | 109.4° |
| C11 | C8 | C7 | 122.7° | 119.9° |
| C11 | C8 | C9 | 120.0° | 119.9° |
| C8 | C11 | H7 | 108.5° | 109.5° |
| C8 | C11 | H8 | 108.5° | 109.5° |
| O | C12 | H5 | 108.6° | 109.4° |
| O | C12 | H6 | 108.6° | 109.5° |
| C12 | O | H19 | 109.5° | 114.0° |
| C8 | C7 | C6 | 120.6° | 120.1° |
| C7 | C8 | C9 | 117.3° | 120.2° |
| C8 | C7 | H2 | 119.7° | 120.0° |
| C7 | C6 | C5 | 121.9° | 119.9° |
| C7 | C6 | H1 | 119.1° | 120.1° |
| C6 | C7 | H2 | 119.7° | 120.0° |
| C8 | C9 | C10 | 121.7° | 120.1° |
| C8 | C9 | H4 | 119.1° | 120.0° |
| C6 | C5 | C10 | 116.9° | 119.9° |
| C6 | C5 | N3 | 118.1° | 120.1° |
| C5 | C6 | H1 | 119.0° | 120.0° |
| C9 | C10 | C5 | 121.3° | 119.9° |
| C9 | C10 | H3 | 119.4° | 120.1° |
| C10 | C9 | H4 | 119.2° | 119.9° |
| C10 | C5 | N3 | 124.0° | 120.1° |
| C5 | C10 | H3 | 119.3° | 120.0° |
| C5 | N3 | C4 | 121.0° | 120.0° |
| C5 | N3 | H18 | 119.5° | 120.0° |
| N3 | C4 | N2 | 115.4° | 120.0° |
| N3 | C4 | N1 | 126.0° | 120.0° |
| C4 | N3 | H18 | 119.5° | 119.9° |
| N2 | C4 | N1 | 117.7° | 119.9° |
| C4 | N2 | C2 | 122.8° | 120.1° |
| C4 | N1 | C3 | 119.1° | 119.8° |
| N2 | C2 | C1 | 117.0° | 119.9° |
| N2 | C2 | N | 120.5° | 120.2° |
| N1 | C3 | N | 123.2° | 119.9° |
| N1 | C3 | C13 | 119.6° | 120.0° |
| C1 | C2 | N | 122.5° | 119.9° |
| C2 | C1 | C | 116.0° | 109.5° |
| C2 | C1 | H10 | 107.8° | 109.4° |
| C2 | C1 | H11 | 107.8° | 109.4° |
| C2 | N | C3 | 116.4° | 120.0° |
| N | C3 | C13 | 117.2° | 120.0° |
| C3 | C13 | C18 | 117.9° | 120.1° |
| C3 | C13 | C14 | 121.5° | 120.1° |
| C13 | C18 | C17 | 119.0° | 119.9° |
| C18 | C13 | C14 | 120.6° | 119.7° |
| C13 | C18 | H9 | 120.5° | 120.0° |
| C18 | C17 | CL | 118.0° | 120.0° |
| C18 | C17 | C16 | 120.9° | 120.1° |
| C17 | C18 | H9 | 120.5° | 120.1° |
| CL | C17 | C16 | 121.1° | 119.9° |
| C | C1 | H10 | 107.8° | 109.5° |
| C | C1 | H11 | 107.8° | 109.4° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C13 | C14 | C15 | 120.3° | 119.9° |
| C13 | C14 | H14 | 119.8° | 120.0° |
| C17 | C16 | C15 | 119.8° | 120.2° |
| C17 | C16 | H12 | 120.1° | 119.9° |
| C14 | C15 | C16 | 119.3° | 120.1° |
| C14 | C15 | H13 | 120.3° | 120.0° |
| C15 | C14 | H14 | 119.8° | 120.0° |
| C15 | C16 | H12 | 120.1° | 119.8° |
| C16 | C15 | H13 | 120.3° | 119.9° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
| H15 | C | H17 | 109.4° | 109.4° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C8 | H7 | 120.6° | 120.0° |
| C12 | C11 | C8 | H8 | 120.6° | 120.0° |
| C11 | C12 | O | H5 | 120.5° | 120.0° |
| C11 | C12 | O | H6 | 120.5° | 120.0° |
| C12 | C11 | C8 | C7 | 68.4° | 90.0° |
| C12 | C11 | C8 | C9 | 110.7° | 90.0° |
| C11 | C12 | H5 | H6 | 118.4° | 120.0° |
| C12 | C11 | H7 | H8 | 118.2° | 120.0° |
| C11 | C12 | O | H19 | 180.0° | 179.9° |
| C8 | C11 | C12 | O | 71.8° | 180.0° |
| C11 | C8 | C7 | C9 | 179.1° | 180.0° |
| C11 | C8 | C7 | C6 | 179.0° | 179.9° |
| C11 | C8 | C9 | C10 | 178.5° | 180.0° |
| C11 | C8 | C7 | H2 | 1.0° | 0.0° |
| C11 | C8 | C9 | H4 | 1.5° | 0.0° |
| C8 | C11 | C12 | H5 | 167.7° | 60.0° |
| C8 | C11 | C12 | H6 | 48.8° | 60.0° |
| C8 | C11 | H7 | H8 | 118.2° | 120.0° |
| O | C12 | H5 | H6 | 118.4° | 120.0° |
| O | C12 | C11 | H7 | 167.6° | 60.0° |
| O | C12 | C11 | H8 | 48.8° | 60.0° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 2.1° | 0.1° |
| C7 | C8 | C9 | C10 | 2.3° | 0.0° |
| C8 | C7 | C6 | H1 | 177.9° | 180.0° |
| C7 | C8 | C9 | H4 | 177.7° | 180.0° |
| C7 | C8 | C11 | H7 | 171.1° | 150.0° |
| C7 | C8 | C11 | H8 | 52.2° | 30.0° |
| C6 | C7 | C8 | C9 | 1.9° | 0.1° |
| C7 | C6 | C5 | H1 | 180.0° | 179.9° |
| C7 | C6 | C5 | C10 | 5.4° | 0.0° |
| C7 | C6 | C5 | N3 | 174.5° | 179.7° |
| C8 | C9 | C10 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 1.1° | 0.0° |
| C9 | C8 | C7 | H2 | 178.1° | 180.0° |
| C8 | C9 | C10 | H3 | 178.9° | 179.8° |
| C9 | C8 | C11 | H7 | 9.8° | 30.0° |
| C9 | C8 | C11 | H8 | 128.7° | 150.0° |
| C6 | C5 | C10 | C9 | 4.9° | 0.0° |
| C6 | C5 | C10 | N3 | 168.4° | 179.7° |
| C6 | C5 | N3 | C4 | 129.8° | 37.9° |
| C5 | C6 | C7 | H2 | 177.9° | 180.0° |
| C6 | C5 | C10 | H3 | 175.1° | 179.8° |
| C6 | C5 | N3 | H18 | 50.3° | 142.0° |
| C9 | C10 | C5 | H3 | 180.0° | 179.8° |
| C9 | C10 | C5 | N3 | 173.3° | 179.8° |
| C10 | C5 | N3 | C4 | 38.5° | 142.4° |
| C10 | C5 | C6 | H1 | 174.6° | 180.0° |
| C5 | C10 | C9 | H4 | 178.9° | 179.9° |
| C10 | C5 | N3 | H18 | 141.5° | 37.7° |
| C5 | N3 | C4 | H18 | 180.0° | 179.9° |
| C5 | N3 | C4 | N2 | 156.2° | 174.4° |
| C5 | N3 | C4 | N1 | 12.6° | 5.9° |
| N3 | C5 | C6 | H1 | 5.5° | 0.2° |
| N3 | C5 | C10 | H3 | 6.7° | 0.0° |
| N3 | C4 | N2 | N1 | 169.8° | 179.7° |
| N3 | C4 | N2 | C2 | 175.2° | 179.7° |
| N3 | C4 | N1 | C3 | 173.8° | 179.7° |
| N2 | C4 | N1 | C3 | 5.2° | 0.0° |
| C4 | N2 | C2 | C1 | 175.1° | 180.0° |
| C4 | N2 | C2 | N | 2.4° | 0.0° |
| N2 | C4 | N3 | H18 | 23.8° | 5.6° |
| N1 | C4 | N2 | C2 | 5.5° | 0.0° |
| C4 | N1 | C3 | N | 2.2° | 0.0° |
| C4 | N1 | C3 | C13 | 177.3° | 180.0° |
| N1 | C4 | N3 | H18 | 167.4° | 174.1° |
| N2 | C2 | C1 | N | 177.4° | 180.0° |
| N2 | C2 | N | C3 | 0.8° | 0.0° |
| N2 | C2 | C1 | C | 134.4° | 90.0° |
| N2 | C2 | C1 | H10 | 104.7° | 30.0° |
| N2 | C2 | C1 | H11 | 13.4° | 150.0° |
| N1 | C3 | N | C2 | 0.8° | 0.0° |
| N1 | C3 | N | C13 | 179.5° | 180.0° |
| N1 | C3 | C13 | C18 | 53.8° | 0.0° |
| N1 | C3 | C13 | C14 | 125.4° | 180.0° |
| C1 | C2 | N | C3 | 178.1° | 180.0° |
| C2 | C1 | C | H10 | 120.9° | 120.0° |
| C2 | C1 | C | H11 | 120.9° | 119.9° |
| C2 | C1 | H10 | H11 | 117.0° | 120.0° |
| C2 | C1 | C | H15 | 180.0° | 180.0° |
| C2 | C1 | C | H16 | 60.0° | 60.0° |
| C2 | C1 | C | H17 | 60.0° | 60.0° |
| C2 | N | C3 | C13 | 179.6° | 180.0° |
| N | C2 | C1 | C | 48.2° | 90.0° |
| N | C2 | C1 | H10 | 72.7° | 150.0° |
| N | C2 | C1 | H11 | 169.2° | 30.0° |
| N | C3 | C13 | C18 | 125.7° | 180.0° |
| N | C3 | C13 | C14 | 55.1° | 0.1° |
| C3 | C13 | C18 | C14 | 179.2° | 180.0° |
| C3 | C13 | C18 | C17 | 179.8° | 179.9° |
| C3 | C13 | C14 | C15 | 179.8° | 180.0° |
| C3 | C13 | C18 | H9 | 0.2° | 0.2° |
| C3 | C13 | C14 | H14 | 0.2° | 0.1° |
| C13 | C18 | C17 | H9 | 180.0° | 179.7° |
| C13 | C18 | C17 | CL | 179.3° | 180.0° |
| C13 | C18 | C17 | C16 | 0.0° | 0.0° |
| C18 | C13 | C14 | C15 | 0.6° | 0.1° |
| C18 | C13 | C14 | H14 | 179.4° | 179.9° |
| C18 | C17 | CL | C16 | 179.3° | 180.0° |
| C17 | C18 | C13 | C14 | 1.0° | 0.0° |
| C18 | C17 | C16 | C15 | 1.4° | 0.0° |
| C18 | C17 | C16 | H12 | 178.6° | 180.0° |
| CL | C17 | C16 | C15 | 179.4° | 179.9° |
| CL | C17 | C18 | H9 | 0.7° | 0.3° |
| CL | C17 | C16 | H12 | 0.7° | 0.0° |
| C | C1 | H10 | H11 | 117.1° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.1° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.8° | 0.1° |
| C14 | C13 | C18 | H9 | 179.0° | 179.7° |
| C13 | C14 | C15 | H13 | 179.3° | 180.0° |
| C17 | C16 | C15 | C14 | 1.7° | 0.1° |
| C17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C16 | C17 | C18 | H9 | 180.0° | 179.7° |
| C17 | C16 | C15 | H13 | 178.3° | 180.0° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | H12 | 178.3° | 179.9° |
| C16 | C15 | C14 | H14 | 179.2° | 180.0° |
| H1 | C6 | C7 | H2 | 2.1° | 0.0° |
| H3 | C10 | C9 | H4 | 1.1° | 0.3° |
| H5 | C12 | C11 | H7 | 47.1° | 179.9° |
| H5 | C12 | C11 | H8 | 71.7° | 59.9° |
| H5 | C12 | O | H19 | 59.5° | 60.0° |
| H6 | C12 | C11 | H7 | 71.8° | 60.0° |
| H6 | C12 | C11 | H8 | 169.4° | 180.0° |
| H6 | C12 | O | H19 | 59.5° | 60.0° |
| H10 | C1 | C | H15 | 59.1° | 60.0° |
| H10 | C1 | C | H16 | 179.1° | 180.0° |
| H10 | C1 | C | H17 | 60.9° | 59.9° |
| H11 | C1 | C | H15 | 59.1° | 60.1° |
| H11 | C1 | C | H16 | 60.9° | 59.9° |
| H11 | C1 | C | H17 | 179.1° | 180.0° |
| H12 | C16 | C15 | H13 | 1.7° | 0.0° |
| H13 | C15 | C14 | H14 | 0.8° | 0.1° |
| H15 | C | H16 | H17 | 120.0° | 119.9° |
