K0C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.45Å | Aromatic |
| C1 | N4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | N7 | sing | 1.36Å | 1.40Å | Aromatic |
| C3 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| N4 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C10 | doub | 1.41Å | 1.46Å | Aromatic |
| C5 | N11 | sing | 1.34Å | 1.39Å | Aromatic |
| C6 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| N7 | C9 | doub | 1.31Å | 1.43Å | Aromatic |
| C8 | C10 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | S13 | sing | 1.76Å | 1.70Å | |
| N11 | C14 | doub | 1.31Å | 1.32Å | Aromatic |
| C12 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
| S13 | C15 | sing | 1.81Å | 1.82Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | N18 | sing | 1.32Å | 1.38Å | Aromatic |
| C17 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.48Å | |
| N18 | C21 | doub | 1.32Å | 1.36Å | Aromatic |
| C19 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | O23 | sing | 1.36Å | 1.39Å | |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C24 | sing | 1.51Å | 1.47Å | |
| O23 | C25 | sing | 1.43Å | 1.44Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.8° | 119.6° |
| C2 | C1 | N4 | 129.1° | 134.0° |
| C1 | C2 | C5 | 117.4° | 119.5° |
| C1 | C2 | C6 | 123.4° | 121.5° |
| C3 | C1 | N4 | 110.1° | 106.4° |
| C1 | C3 | N7 | 106.1° | 107.2° |
| C1 | C3 | C8 | 121.2° | 120.0° |
| C1 | N4 | C9 | 105.1° | 107.3° |
| C1 | N4 | H1 | 127.5° | 126.3° |
| C5 | C2 | C6 | 119.1° | 119.0° |
| C2 | C5 | C10 | 120.5° | 119.4° |
| C2 | C5 | N11 | 119.7° | 119.8° |
| C2 | C6 | C12 | 119.7° | 118.3° |
| C2 | C6 | H2 | 120.2° | 120.9° |
| N7 | C3 | C8 | 132.7° | 132.9° |
| C3 | N7 | C9 | 106.4° | 109.5° |
| C3 | C8 | C10 | 118.1° | 121.0° |
| C3 | C8 | H4 | 121.0° | 119.5° |
| N4 | C9 | N7 | 112.3° | 109.7° |
| N4 | C9 | S13 | 125.3° | 125.2° |
| C9 | N4 | H1 | 127.4° | 126.4° |
| C10 | C5 | N11 | 119.8° | 120.8° |
| C5 | C10 | C8 | 122.0° | 120.5° |
| C5 | C10 | H5 | 119.0° | 119.7° |
| C5 | N11 | C14 | 120.7° | 121.4° |
| C6 | C12 | C14 | 118.4° | 119.8° |
| C12 | C6 | H2 | 120.2° | 120.9° |
| C6 | C12 | H6 | 120.8° | 120.1° |
| N7 | C9 | S13 | 122.4° | 125.2° |
| C10 | C8 | H4 | 120.9° | 119.5° |
| C8 | C10 | H5 | 119.0° | 119.8° |
| C9 | S13 | C15 | 111.0° | 100.0° |
| N11 | C14 | C12 | 122.5° | 121.7° |
| N11 | C14 | H7 | 118.7° | 119.2° |
| C14 | C12 | H6 | 120.8° | 120.1° |
| C12 | C14 | H7 | 118.8° | 119.1° |
| S13 | C15 | C16 | 111.1° | 109.5° |
| S13 | C15 | H8 | 109.1° | 109.4° |
| S13 | C15 | H9 | 109.1° | 109.5° |
| C15 | C16 | C17 | 121.5° | 119.6° |
| C15 | C16 | N18 | 118.5° | 119.6° |
| C16 | C15 | H8 | 109.1° | 109.5° |
| C16 | C15 | H9 | 109.1° | 109.5° |
| C17 | C16 | N18 | 120.0° | 120.8° |
| C16 | C17 | C19 | 117.8° | 119.1° |
| C16 | C17 | C20 | 122.5° | 120.5° |
| C16 | N18 | C21 | 120.3° | 121.9° |
| C19 | C17 | C20 | 119.7° | 120.4° |
| C17 | C19 | C22 | 122.5° | 118.3° |
| C17 | C19 | O23 | 117.4° | 120.8° |
| C17 | C20 | H10 | 109.5° | 109.4° |
| C17 | C20 | H11 | 109.5° | 109.5° |
| C17 | C20 | H12 | 109.5° | 109.5° |
| N18 | C21 | C22 | 123.6° | 120.8° |
| N18 | C21 | H13 | 118.2° | 119.6° |
| C22 | C19 | O23 | 120.2° | 120.9° |
| C19 | C22 | C21 | 115.8° | 119.1° |
| C19 | C22 | C24 | 123.2° | 120.4° |
| C19 | O23 | C25 | 112.7° | 117.0° |
| C21 | C22 | C24 | 121.0° | 120.4° |
| C22 | C21 | H13 | 118.2° | 119.6° |
| C22 | C24 | H14 | 109.5° | 109.4° |
| C22 | C24 | H15 | 109.5° | 109.4° |
| C22 | C24 | H16 | 109.5° | 109.5° |
| O23 | C25 | H17 | 109.5° | 109.5° |
| O23 | C25 | H18 | 109.5° | 109.5° |
| O23 | C25 | H19 | 109.4° | 109.4° |
| H8 | C15 | H9 | 109.4° | 109.5° |
| H10 | C20 | H11 | 109.4° | 109.5° |
| H10 | C20 | H12 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H14 | C24 | H15 | 109.4° | 109.5° |
| H14 | C24 | H16 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.5° |
| H17 | C25 | H19 | 109.4° | 109.5° |
| H18 | C25 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 179.6° | 179.8° |
| C1 | C2 | C5 | C6 | 179.9° | 179.9° |
| C2 | C1 | C3 | N7 | 179.2° | 180.0° |
| C2 | C1 | C3 | C8 | 0.6° | 0.0° |
| C2 | C1 | N4 | C9 | 179.4° | 180.0° |
| C1 | C2 | C5 | C10 | 1.5° | 0.1° |
| C1 | C2 | C5 | N11 | 178.6° | 179.9° |
| C1 | C2 | C6 | C12 | 179.4° | 180.0° |
| C2 | C1 | N4 | H1 | 0.6° | 0.0° |
| C1 | C2 | C6 | H2 | 0.6° | 0.1° |
| C3 | C1 | C2 | C5 | 0.1° | 0.1° |
| C3 | C1 | C2 | C6 | 179.8° | 180.0° |
| C1 | C3 | N7 | C8 | 179.7° | 179.9° |
| C3 | C1 | N4 | C9 | 0.2° | 0.2° |
| C1 | C3 | N7 | C9 | 0.5° | 0.1° |
| C1 | C3 | C8 | C10 | 0.7° | 0.0° |
| C3 | C1 | N4 | H1 | 179.8° | 179.8° |
| C1 | C3 | C8 | H4 | 179.3° | 180.0° |
| N4 | C1 | C2 | C5 | 179.7° | 179.7° |
| N4 | C1 | C2 | C6 | 0.3° | 0.2° |
| N4 | C1 | C3 | N7 | 0.4° | 0.2° |
| N4 | C1 | C3 | C8 | 179.8° | 179.8° |
| C1 | N4 | C9 | H1 | 180.0° | 180.0° |
| C1 | N4 | C9 | N7 | 0.1° | 0.2° |
| C1 | N4 | C9 | S13 | 179.8° | 180.0° |
| C2 | C5 | C10 | N11 | 177.0° | 180.0° |
| C5 | C2 | C6 | C12 | 0.7° | 0.1° |
| C2 | C5 | C10 | C8 | 2.9° | 0.0° |
| C2 | C5 | N11 | C14 | 1.6° | 0.0° |
| C5 | C2 | C6 | H2 | 179.3° | 180.0° |
| C2 | C5 | C10 | H5 | 177.1° | 180.0° |
| C6 | C2 | C5 | C10 | 178.5° | 180.0° |
| C6 | C2 | C5 | N11 | 1.5° | 0.0° |
| C2 | C6 | C12 | H2 | 180.0° | 179.9° |
| C2 | C6 | C12 | C14 | 0.0° | 0.1° |
| C2 | C6 | C12 | H6 | 179.9° | 180.0° |
| C3 | N7 | C9 | N4 | 0.4° | 0.1° |
| N7 | C3 | C8 | C10 | 179.6° | 179.9° |
| C3 | N7 | C9 | S13 | 179.5° | 179.9° |
| N7 | C3 | C8 | H4 | 0.4° | 0.0° |
| C3 | C8 | C10 | C5 | 2.3° | 0.0° |
| C8 | C3 | N7 | C9 | 179.8° | 179.9° |
| C3 | C8 | C10 | H4 | 180.0° | 180.0° |
| C3 | C8 | C10 | H5 | 177.7° | 180.0° |
| N4 | C9 | N7 | S13 | 179.9° | 179.8° |
| N4 | C9 | S13 | C15 | 40.1° | 180.0° |
| C5 | C10 | C8 | H5 | 180.0° | 180.0° |
| C10 | C5 | N11 | C14 | 178.7° | 180.0° |
| C5 | C10 | C8 | H4 | 177.6° | 180.0° |
| N11 | C5 | C10 | C8 | 179.9° | 180.0° |
| C5 | N11 | C14 | C12 | 1.0° | 0.0° |
| N11 | C5 | C10 | H5 | 0.1° | 0.0° |
| C5 | N11 | C14 | H7 | 179.0° | 180.0° |
| C6 | C12 | C14 | N11 | 0.2° | 0.1° |
| C6 | C12 | C14 | H6 | 180.0° | 179.9° |
| C6 | C12 | C14 | H7 | 179.9° | 180.0° |
| N7 | C9 | S13 | C15 | 140.0° | 0.2° |
| N7 | C9 | N4 | H1 | 179.9° | 179.8° |
| C9 | S13 | C15 | C16 | 178.5° | 180.0° |
| S13 | C9 | N4 | H1 | 0.2° | 0.0° |
| C9 | S13 | C15 | H8 | 58.2° | 60.0° |
| C9 | S13 | C15 | H9 | 61.2° | 60.0° |
| N11 | C14 | C12 | H7 | 180.0° | 180.0° |
| N11 | C14 | C12 | H6 | 179.8° | 180.0° |
| C14 | C12 | C6 | H2 | 180.0° | 180.0° |
| S13 | C15 | C16 | H8 | 120.3° | 120.0° |
| S13 | C15 | C16 | H9 | 120.3° | 120.0° |
| S13 | C15 | C16 | C17 | 88.8° | 90.0° |
| S13 | C15 | C16 | N18 | 91.6° | 90.3° |
| S13 | C15 | H8 | H9 | 119.2° | 120.0° |
| C15 | C16 | C17 | N18 | 179.6° | 179.7° |
| C15 | C16 | C17 | C19 | 179.2° | 180.0° |
| C15 | C16 | C17 | C20 | 0.1° | 0.1° |
| C15 | C16 | N18 | C21 | 179.6° | 180.0° |
| C16 | C15 | H8 | H9 | 119.3° | 120.1° |
| C16 | C17 | C19 | C20 | 179.3° | 179.9° |
| C17 | C16 | N18 | C21 | 0.8° | 0.3° |
| C16 | C17 | C19 | C22 | 1.3° | 0.0° |
| C16 | C17 | C19 | O23 | 178.7° | 180.0° |
| C17 | C16 | C15 | H8 | 31.5° | 30.0° |
| C17 | C16 | C15 | H9 | 150.9° | 150.0° |
| C16 | C17 | C20 | H10 | 89.6° | 90.0° |
| C16 | C17 | C20 | H11 | 150.4° | 150.0° |
| C16 | C17 | C20 | H12 | 30.4° | 30.0° |
| N18 | C16 | C17 | C19 | 0.3° | 0.3° |
| N18 | C16 | C17 | C20 | 179.7° | 179.8° |
| C16 | N18 | C21 | C22 | 1.1° | 0.0° |
| N18 | C16 | C15 | H8 | 148.1° | 149.7° |
| N18 | C16 | C15 | H9 | 28.6° | 29.7° |
| C16 | N18 | C21 | H13 | 178.9° | 180.0° |
| C17 | C19 | C22 | O23 | 180.0° | 180.0° |
| C17 | C19 | C22 | C21 | 1.0° | 0.2° |
| C17 | C19 | C22 | C24 | 179.4° | 180.0° |
| C17 | C19 | O23 | C25 | 102.4° | 90.0° |
| C19 | C17 | C20 | H10 | 89.7° | 90.0° |
| C19 | C17 | C20 | H11 | 30.3° | 30.0° |
| C19 | C17 | C20 | H12 | 150.3° | 150.0° |
| C20 | C17 | C19 | C22 | 179.4° | 180.0° |
| C20 | C17 | C19 | O23 | 0.6° | 0.0° |
| C17 | C20 | H10 | H11 | 120.0° | 120.0° |
| C17 | C20 | H10 | H12 | 120.0° | 120.0° |
| C17 | C20 | H11 | H12 | 120.0° | 120.0° |
| N18 | C21 | C22 | C19 | 0.2° | 0.3° |
| N18 | C21 | C22 | H13 | 180.0° | 180.0° |
| N18 | C21 | C22 | C24 | 179.5° | 180.0° |
| C19 | C22 | C21 | C24 | 179.6° | 179.8° |
| C22 | C19 | O23 | C25 | 77.6° | 90.0° |
| C19 | C22 | C21 | H13 | 179.9° | 179.8° |
| C19 | C22 | C24 | H14 | 89.8° | 90.0° |
| C19 | C22 | C24 | H15 | 150.2° | 150.0° |
| C19 | C22 | C24 | H16 | 30.2° | 30.0° |
| O23 | C19 | C22 | C21 | 179.0° | 179.8° |
| O23 | C19 | C22 | C24 | 0.6° | 0.0° |
| C19 | O23 | C25 | H17 | 180.0° | 60.0° |
| C19 | O23 | C25 | H18 | 60.0° | 60.0° |
| C19 | O23 | C25 | H19 | 60.0° | 180.0° |
| C21 | C22 | C24 | H14 | 89.8° | 89.7° |
| C21 | C22 | C24 | H15 | 30.2° | 30.2° |
| C21 | C22 | C24 | H16 | 150.2° | 150.2° |
| C24 | C22 | C21 | H13 | 0.5° | 0.0° |
| C22 | C24 | H14 | H15 | 120.0° | 119.9° |
| C22 | C24 | H14 | H16 | 120.0° | 120.0° |
| C22 | C24 | H15 | H16 | 120.0° | 120.0° |
| O23 | C25 | H17 | H18 | 120.0° | 120.1° |
| O23 | C25 | H17 | H19 | 120.0° | 120.0° |
| O23 | C25 | H18 | H19 | 120.0° | 119.9° |
| H2 | C6 | C12 | H6 | 0.0° | 0.1° |
| H4 | C8 | C10 | H5 | 2.4° | 0.0° |
| H6 | C12 | C14 | H7 | 0.2° | 0.0° |
| H10 | C20 | H11 | H12 | 120.0° | 120.0° |
| H14 | C24 | H15 | H16 | 120.0° | 120.1° |
| H17 | C25 | H18 | H19 | 120.0° | 120.0° |
