K0R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C8 | sing | 1.47Å | 1.48Å | |
| C1 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| C2 | N4 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | N9 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | N5 | sing | 1.28Å | 1.38Å | Aromatic |
| N3 | C20 | sing | 1.46Å | 1.46Å | |
| N4 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C10 | doub | 1.31Å | 1.32Å | Aromatic |
| N6 | C11 | sing | 1.35Å | 1.41Å | Aromatic |
| C7 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | CL19 | sing | 1.74Å | 1.71Å | |
| C8 | N14 | sing | 1.35Å | 1.38Å | |
| C8 | O17 | doub | 1.22Å | 1.23Å | |
| N9 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| N9 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | C21 | sing | 1.51Å | 1.49Å | |
| C11 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C18 | sing | 1.48Å | 1.47Å | |
| C12 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| C12 | N14 | sing | 1.39Å | 1.40Å | |
| C15 | C16 | doub | 1.35Å | 1.34Å | Aromatic |
| C18 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H27 | sing | 1.08Å | 1.08Å | |
| C15 | H29 | sing | 1.08Å | 1.08Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.08Å | 1.08Å | |
| C24 | H39 | sing | 1.08Å | 1.08Å | |
| C26 | H41 | sing | 1.08Å | 1.08Å | |
| N14 | H28 | sing | 0.97Å | 1.00Å | |
| C16 | H30 | sing | 1.08Å | 1.08Å | |
| C23 | H38 | sing | 1.08Å | 1.08Å | |
| C25 | H40 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C1 | C7 | 132.1° | 126.9° |
| C8 | C1 | N3 | 122.9° | 126.9° |
| C1 | C8 | N14 | 117.0° | 120.0° |
| C1 | C8 | O17 | 121.0° | 120.0° |
| C7 | C1 | N3 | 104.9° | 106.2° |
| C1 | C7 | C10 | 107.3° | 105.3° |
| C1 | C7 | CL19 | 127.0° | 127.3° |
| C1 | N3 | N5 | 111.7° | 109.6° |
| C1 | N3 | C20 | 129.6° | 125.2° |
| N4 | C2 | N9 | 118.8° | 120.2° |
| N4 | C2 | N6 | 130.1° | 131.7° |
| C2 | N4 | C12 | 120.0° | 120.9° |
| N9 | C2 | N6 | 111.1° | 108.1° |
| C2 | N9 | C16 | 120.9° | 120.2° |
| C2 | N9 | C13 | 107.6° | 107.3° |
| C2 | N6 | C11 | 104.6° | 109.3° |
| N5 | N3 | C20 | 118.7° | 125.2° |
| N3 | N5 | C10 | 106.0° | 111.0° |
| N3 | C20 | H33 | 109.5° | 109.5° |
| N3 | C20 | H32 | 109.5° | 109.4° |
| N3 | C20 | H31 | 109.5° | 109.5° |
| N4 | C12 | C15 | 122.5° | 120.1° |
| N4 | C12 | N14 | 114.7° | 119.9° |
| N5 | C10 | C7 | 110.0° | 107.9° |
| N5 | C10 | C21 | 120.4° | 126.0° |
| N6 | C11 | C13 | 110.8° | 108.3° |
| N6 | C11 | C18 | 120.0° | 125.9° |
| C10 | C7 | CL19 | 125.7° | 127.4° |
| C7 | C10 | C21 | 129.6° | 126.0° |
| N14 | C8 | O17 | 122.0° | 120.0° |
| C8 | N14 | C12 | 126.5° | 120.0° |
| C8 | N14 | H28 | 116.8° | 120.0° |
| C16 | N9 | C13 | 131.4° | 132.4° |
| N9 | C16 | C15 | 121.0° | 119.2° |
| N9 | C16 | H30 | 119.5° | 120.4° |
| N9 | C13 | C11 | 105.9° | 107.0° |
| N9 | C13 | H27 | 127.1° | 126.5° |
| C10 | C21 | H34 | 109.5° | 109.5° |
| C10 | C21 | H36 | 109.5° | 109.5° |
| C10 | C21 | H35 | 109.4° | 109.5° |
| C13 | C11 | C18 | 129.0° | 125.9° |
| C11 | C13 | H27 | 127.1° | 126.5° |
| C11 | C18 | C22 | 120.7° | 120.2° |
| C11 | C18 | C23 | 120.5° | 120.1° |
| C15 | C12 | N14 | 122.8° | 119.9° |
| C12 | C15 | C16 | 116.8° | 119.3° |
| C12 | C15 | H29 | 121.6° | 120.3° |
| C12 | N14 | H28 | 116.8° | 120.0° |
| C16 | C15 | H29 | 121.6° | 120.4° |
| C15 | C16 | H30 | 119.5° | 120.4° |
| C22 | C18 | C23 | 118.6° | 119.7° |
| C18 | C22 | C25 | 120.4° | 119.9° |
| C18 | C22 | H37 | 119.8° | 120.0° |
| C18 | C23 | C24 | 120.6° | 119.9° |
| C18 | C23 | H38 | 119.8° | 120.1° |
| C22 | C25 | C26 | 120.2° | 120.1° |
| C25 | C22 | H37 | 119.8° | 120.1° |
| C22 | C25 | H40 | 119.9° | 119.9° |
| C23 | C24 | C26 | 120.4° | 120.1° |
| C23 | C24 | H39 | 119.8° | 119.9° |
| C24 | C23 | H38 | 119.7° | 120.0° |
| C24 | C26 | C25 | 119.8° | 120.3° |
| C26 | C24 | H39 | 119.8° | 120.0° |
| C24 | C26 | H41 | 120.1° | 119.9° |
| C25 | C26 | H41 | 120.1° | 119.8° |
| C26 | C25 | H40 | 119.9° | 120.0° |
| H33 | C20 | H32 | 109.5° | 109.5° |
| H33 | C20 | H31 | 109.5° | 109.5° |
| H32 | C20 | H31 | 109.4° | 109.4° |
| H34 | C21 | H36 | 109.5° | 109.5° |
| H34 | C21 | H35 | 109.4° | 109.5° |
| H36 | C21 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C1 | C7 | N3 | 177.0° | 180.0° |
| C8 | C1 | N3 | N5 | 178.6° | 180.0° |
| C8 | C1 | N3 | C20 | 1.8° | 0.3° |
| C8 | C1 | C7 | C10 | 177.6° | 179.8° |
| C8 | C1 | C7 | CL19 | 2.5° | 0.1° |
| C1 | C8 | N14 | O17 | 178.3° | 180.0° |
| C1 | C8 | N14 | C12 | 178.7° | 174.8° |
| C1 | C8 | N14 | H28 | 1.3° | 5.2° |
| C7 | C1 | N3 | N5 | 1.2° | 0.0° |
| C7 | C1 | N3 | C20 | 179.2° | 179.7° |
| C1 | C7 | C10 | N5 | 0.2° | 0.4° |
| C1 | C7 | C10 | CL19 | 179.9° | 179.6° |
| C7 | C1 | C8 | N14 | 11.3° | 90.4° |
| C7 | C1 | C8 | O17 | 167.0° | 89.6° |
| C1 | C7 | C10 | C21 | 179.4° | 179.6° |
| C1 | N3 | N5 | C20 | 179.7° | 179.7° |
| C1 | N3 | N5 | C10 | 1.4° | 0.2° |
| N3 | C1 | C7 | C10 | 0.6° | 0.2° |
| N3 | C1 | C7 | CL19 | 179.5° | 179.9° |
| N3 | C1 | C8 | N14 | 172.1° | 89.6° |
| N3 | C1 | C8 | O17 | 9.5° | 90.4° |
| C1 | N3 | C20 | H33 | 179.6° | 94.7° |
| C1 | N3 | C20 | H32 | 60.4° | 25.3° |
| C1 | N3 | C20 | H31 | 59.6° | 145.3° |
| N4 | C2 | N9 | N6 | 179.5° | 179.9° |
| N4 | C2 | N6 | C11 | 179.9° | 179.9° |
| N4 | C2 | N9 | C16 | 0.8° | 0.1° |
| N4 | C2 | N9 | C13 | 179.3° | 180.0° |
| C2 | N4 | C12 | C15 | 0.2° | 0.0° |
| C2 | N4 | C12 | N14 | 178.6° | 180.0° |
| N9 | C2 | N4 | C12 | 0.4° | 0.0° |
| N9 | C2 | N6 | C11 | 0.7° | 0.0° |
| C2 | N9 | C16 | C13 | 178.1° | 179.9° |
| C2 | N9 | C13 | C11 | 1.0° | 0.2° |
| C2 | N9 | C16 | C15 | 1.0° | 0.1° |
| C2 | N9 | C13 | H27 | 179.0° | 180.0° |
| C2 | N9 | C16 | H30 | 178.9° | 180.0° |
| N6 | C2 | N4 | C12 | 179.0° | 179.8° |
| N6 | C2 | N9 | C16 | 178.7° | 179.8° |
| N6 | C2 | N9 | C13 | 0.2° | 0.1° |
| C2 | N6 | C11 | C13 | 1.3° | 0.1° |
| C2 | N6 | C11 | C18 | 176.9° | 180.0° |
| N3 | N5 | C10 | C7 | 0.9° | 0.4° |
| N3 | N5 | C10 | C21 | 179.8° | 179.6° |
| N5 | N3 | C20 | H33 | 0.0° | 85.0° |
| N5 | N3 | C20 | H32 | 120.0° | 155.0° |
| N5 | N3 | C20 | H31 | 120.0° | 35.0° |
| C20 | N3 | N5 | C10 | 179.0° | 180.0° |
| N3 | C20 | H33 | H32 | 120.0° | 120.0° |
| N3 | C20 | H33 | H31 | 120.0° | 120.1° |
| N3 | C20 | H32 | H31 | 120.0° | 120.0° |
| N4 | C12 | N14 | C8 | 143.2° | 0.0° |
| N4 | C12 | C15 | N14 | 178.2° | 179.9° |
| N4 | C12 | C15 | C16 | 0.5° | 0.0° |
| N4 | C12 | C15 | H29 | 179.5° | 180.0° |
| N4 | C12 | N14 | H28 | 36.8° | 180.0° |
| N5 | C10 | C7 | C21 | 179.2° | 180.0° |
| N5 | C10 | C7 | CL19 | 179.7° | 180.0° |
| N5 | C10 | C21 | H34 | 0.0° | 90.0° |
| N5 | C10 | C21 | H36 | 120.0° | 30.0° |
| N5 | C10 | C21 | H35 | 120.0° | 150.0° |
| N6 | C11 | C13 | N9 | 1.4° | 0.2° |
| N6 | C11 | C13 | C18 | 175.1° | 179.9° |
| N6 | C11 | C18 | C22 | 10.9° | 0.1° |
| N6 | C11 | C18 | C23 | 174.8° | 179.9° |
| N6 | C11 | C13 | H27 | 178.5° | 180.0° |
| C7 | C10 | C21 | H34 | 179.2° | 90.0° |
| C7 | C10 | C21 | H36 | 59.1° | 150.0° |
| C7 | C10 | C21 | H35 | 60.9° | 30.0° |
| CL19 | C7 | C10 | C21 | 0.5° | 0.0° |
| C8 | N14 | C12 | C15 | 38.4° | 179.9° |
| C8 | N14 | C12 | H28 | 180.0° | 180.0° |
| O17 | C8 | N14 | C12 | 0.4° | 5.2° |
| O17 | C8 | N14 | H28 | 179.6° | 174.8° |
| C16 | N9 | C13 | C11 | 179.3° | 179.8° |
| N9 | C16 | C15 | C12 | 0.9° | 0.0° |
| N9 | C16 | C15 | H30 | 180.0° | 179.9° |
| C16 | N9 | C13 | H27 | 0.7° | 0.1° |
| N9 | C16 | C15 | H29 | 179.2° | 180.0° |
| N9 | C13 | C11 | H27 | 180.0° | 179.8° |
| N9 | C13 | C11 | C18 | 176.5° | 179.9° |
| C13 | N9 | C16 | C15 | 179.1° | 180.0° |
| C13 | N9 | C16 | H30 | 0.8° | 0.1° |
| C10 | C21 | H34 | H36 | 120.0° | 120.0° |
| C10 | C21 | H34 | H35 | 120.0° | 120.0° |
| C10 | C21 | H36 | H35 | 120.0° | 120.0° |
| C13 | C11 | C18 | C22 | 163.9° | 179.9° |
| C13 | C11 | C18 | C23 | 10.5° | 0.1° |
| C11 | C18 | C22 | C23 | 174.4° | 180.0° |
| C11 | C18 | C22 | C25 | 176.8° | 179.9° |
| C11 | C18 | C23 | C24 | 176.9° | 179.9° |
| C18 | C11 | C13 | H27 | 3.4° | 0.1° |
| C11 | C18 | C22 | H37 | 3.1° | 0.3° |
| C11 | C18 | C23 | H38 | 3.1° | 0.0° |
| C12 | C15 | C16 | H29 | 180.0° | 180.0° |
| C15 | C12 | N14 | H28 | 141.6° | 0.0° |
| C12 | C15 | C16 | H30 | 179.1° | 180.0° |
| N14 | C12 | C15 | C16 | 178.7° | 179.9° |
| N14 | C12 | C15 | H29 | 1.3° | 0.0° |
| C18 | C22 | C25 | H37 | 180.0° | 179.7° |
| C22 | C18 | C23 | C24 | 2.4° | 0.1° |
| C18 | C22 | C25 | C26 | 1.3° | 0.3° |
| C22 | C18 | C23 | H38 | 177.6° | 180.0° |
| C18 | C22 | C25 | H40 | 178.7° | 179.7° |
| C23 | C18 | C22 | C25 | 2.4° | 0.1° |
| C18 | C23 | C24 | H38 | 180.0° | 179.9° |
| C18 | C23 | C24 | C26 | 1.4° | 0.3° |
| C23 | C18 | C22 | H37 | 177.6° | 179.7° |
| C18 | C23 | C24 | H39 | 178.6° | 179.8° |
| C22 | C25 | C26 | C24 | 0.3° | 0.6° |
| C22 | C25 | C26 | H40 | 180.0° | 180.0° |
| C22 | C25 | C26 | H41 | 179.7° | 179.4° |
| C23 | C24 | C26 | H39 | 180.0° | 179.4° |
| C23 | C24 | C26 | C25 | 0.3° | 0.6° |
| C23 | C24 | C26 | H41 | 179.7° | 179.4° |
| C24 | C26 | C25 | H41 | 180.0° | 180.0° |
| C26 | C24 | C23 | H38 | 178.6° | 179.7° |
| C24 | C26 | C25 | H40 | 179.7° | 179.4° |
| C26 | C25 | C22 | H37 | 178.6° | 180.0° |
| C25 | C26 | C24 | H39 | 179.7° | 180.0° |
| H29 | C15 | C16 | H30 | 0.9° | 0.1° |
| H33 | C20 | H32 | H31 | 120.0° | 120.0° |
| H34 | C21 | H36 | H35 | 120.0° | 120.0° |
| H37 | C22 | C25 | H40 | 1.4° | 0.0° |
| H39 | C24 | C26 | H41 | 0.3° | 0.0° |
| H39 | C24 | C23 | H38 | 1.4° | 0.3° |
| H41 | C26 | C25 | H40 | 0.3° | 0.6° |
