K0I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.21Å | 1.21Å | |
| C1 | O1 | sing | 1.34Å | 1.32Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C4 | sing | 1.39Å | 1.35Å | |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.49Å | |
| C7 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N4 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N5 | sing | 1.39Å | 1.39Å | |
| N5 | C22 | sing | 1.45Å | 1.46Å | |
| N5 | C13 | sing | 1.45Å | 1.45Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| C20 | C15 | sing | 1.37Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| N1 | HA | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | O1 | 123.2° | 120.0° |
| O2 | C1 | C2 | 122.5° | 120.0° |
| O1 | C1 | C2 | 114.3° | 120.0° |
| C1 | O1 | H1 | 109.5° | 117.1° |
| C1 | C2 | C3 | 113.0° | 109.5° |
| C1 | C2 | H21C | 108.6° | 109.5° |
| C1 | C2 | H22C | 108.6° | 109.5° |
| C2 | C3 | N1 | 112.6° | 109.4° |
| C3 | C2 | H21C | 108.6° | 109.5° |
| C3 | C2 | H22C | 108.6° | 109.5° |
| C2 | C3 | H31C | 108.7° | 109.5° |
| C2 | C3 | H32C | 108.7° | 109.4° |
| C3 | N1 | C4 | 122.9° | 119.9° |
| N1 | C3 | H31C | 108.7° | 109.5° |
| N1 | C3 | H32C | 108.7° | 109.5° |
| C3 | N1 | HA | 106.0° | 120.0° |
| N1 | C4 | N3 | 116.5° | 120.4° |
| N1 | C4 | C5 | 122.1° | 120.5° |
| C4 | N1 | HA | 106.0° | 120.0° |
| N3 | C4 | C5 | 121.4° | 119.1° |
| C4 | N3 | C7 | 116.5° | 120.9° |
| C4 | C5 | C6 | 118.0° | 118.4° |
| C4 | C5 | H5 | 121.0° | 120.8° |
| N3 | C7 | C8 | 116.7° | 119.2° |
| N3 | C7 | N2 | 125.9° | 121.7° |
| C8 | C7 | N2 | 117.3° | 119.1° |
| C7 | C8 | N4 | 116.7° | 119.7° |
| C7 | C8 | C9 | 120.6° | 119.7° |
| C7 | N2 | C6 | 116.1° | 120.8° |
| N4 | C8 | C9 | 122.7° | 120.6° |
| C8 | N4 | C12 | 117.7° | 121.6° |
| C8 | C9 | C10 | 118.2° | 119.0° |
| C8 | C9 | H9 | 120.9° | 120.5° |
| N4 | C12 | C11 | 123.6° | 120.9° |
| N4 | C12 | H12 | 118.2° | 119.6° |
| C12 | C11 | C10 | 118.0° | 119.3° |
| C11 | C12 | H12 | 118.2° | 119.5° |
| C12 | C11 | H11 | 121.0° | 120.3° |
| C11 | C10 | C9 | 119.7° | 118.6° |
| C10 | C11 | H11 | 121.0° | 120.3° |
| C11 | C10 | H10 | 120.1° | 120.8° |
| C10 | C9 | H9 | 120.9° | 120.5° |
| C9 | C10 | H10 | 120.1° | 120.7° |
| N2 | C6 | C5 | 122.0° | 119.1° |
| N2 | C6 | N5 | 116.2° | 120.5° |
| C5 | C6 | N5 | 121.7° | 120.4° |
| C6 | C5 | H5 | 121.0° | 120.8° |
| C6 | N5 | C22 | 123.2° | 111.0° |
| C6 | N5 | C13 | 120.2° | 111.0° |
| C22 | N5 | C13 | 116.2° | 116.7° |
| N5 | C22 | C21 | 103.7° | 110.8° |
| N5 | C22 | H221 | 110.9° | 109.2° |
| N5 | C22 | H222 | 110.9° | 109.2° |
| N5 | C13 | C14 | 104.5° | 110.9° |
| N5 | C13 | H131 | 110.7° | 109.2° |
| N5 | C13 | H132 | 110.7° | 109.2° |
| C22 | C21 | C20 | 114.0° | 108.3° |
| C21 | C22 | H221 | 110.9° | 109.2° |
| C21 | C22 | H222 | 110.9° | 109.2° |
| C22 | C21 | H211 | 108.3° | 109.7° |
| C22 | C21 | H212 | 108.3° | 109.7° |
| C21 | C20 | C15 | 122.9° | 119.8° |
| C21 | C20 | C19 | 117.6° | 119.8° |
| C20 | C21 | H211 | 108.3° | 109.7° |
| C20 | C21 | H212 | 108.3° | 109.7° |
| C15 | C20 | C19 | 119.5° | 120.4° |
| C20 | C15 | C14 | 123.0° | 119.9° |
| C20 | C15 | C16 | 119.1° | 120.3° |
| C20 | C19 | C18 | 120.8° | 119.6° |
| C20 | C19 | H19 | 119.6° | 120.3° |
| C14 | C15 | C16 | 117.9° | 119.8° |
| C15 | C14 | C13 | 115.4° | 108.3° |
| C15 | C14 | H141 | 108.0° | 109.7° |
| C15 | C14 | H142 | 108.0° | 109.7° |
| C15 | C16 | C17 | 120.6° | 119.6° |
| C15 | C16 | H16 | 119.7° | 120.2° |
| C14 | C13 | H131 | 110.7° | 109.2° |
| C14 | C13 | H132 | 110.7° | 109.2° |
| C13 | C14 | H141 | 108.0° | 109.7° |
| C13 | C14 | H142 | 108.0° | 109.7° |
| C19 | C18 | C17 | 120.0° | 120.1° |
| C18 | C19 | H19 | 119.6° | 120.2° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C18 | C17 | C16 | 119.9° | 120.1° |
| C17 | C18 | H18 | 120.0° | 119.9° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C17 | C16 | H16 | 119.7° | 120.2° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.2° |
| H131 | C13 | H132 | 109.5° | 109.2° |
| H211 | C21 | H212 | 109.5° | 109.7° |
| H141 | C14 | H142 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | O1 | C2 | 179.4° | 179.7° |
| O2 | C1 | C2 | C3 | 50.6° | 0.0° |
| O2 | C1 | O1 | H1 | 0.0° | 0.1° |
| O2 | C1 | C2 | H21C | 171.1° | 120.0° |
| O2 | C1 | C2 | H22C | 69.9° | 120.0° |
| O1 | C1 | C2 | C3 | 128.8° | 179.7° |
| O1 | C1 | C2 | H21C | 8.3° | 60.3° |
| O1 | C1 | C2 | H22C | 110.6° | 59.7° |
| C1 | C2 | C3 | H21C | 120.5° | 120.0° |
| C1 | C2 | C3 | H22C | 120.5° | 120.0° |
| C1 | C2 | C3 | N1 | 168.7° | 180.0° |
| C2 | C1 | O1 | H1 | 179.4° | 179.7° |
| C1 | C2 | H21C | H22C | 118.4° | 120.0° |
| C1 | C2 | C3 | H31C | 48.2° | 60.0° |
| C1 | C2 | C3 | H32C | 70.9° | 60.0° |
| C2 | C3 | N1 | H31C | 120.5° | 120.0° |
| C2 | C3 | N1 | H32C | 120.5° | 120.0° |
| C2 | C3 | N1 | C4 | 173.6° | 180.0° |
| C3 | C2 | H21C | H22C | 118.4° | 120.0° |
| C2 | C3 | H31C | H32C | 118.6° | 120.0° |
| C2 | C3 | N1 | HA | 64.6° | 0.0° |
| C3 | N1 | C4 | HA | 121.8° | 180.0° |
| C3 | N1 | C4 | N3 | 177.0° | 179.9° |
| C3 | N1 | C4 | C5 | 4.0° | 0.2° |
| N1 | C3 | C2 | H21C | 70.8° | 60.0° |
| N1 | C3 | C2 | H22C | 48.1° | 60.0° |
| N1 | C3 | H31C | H32C | 118.6° | 120.0° |
| N1 | C4 | N3 | C5 | 179.1° | 179.8° |
| N1 | C4 | N3 | C7 | 179.9° | 180.0° |
| N1 | C4 | C5 | C6 | 179.3° | 179.8° |
| C4 | N1 | C3 | H31C | 53.1° | 60.0° |
| C4 | N1 | C3 | H32C | 66.0° | 60.0° |
| N1 | C4 | C5 | H5 | 0.7° | 0.1° |
| C4 | N3 | C7 | C8 | 179.1° | 180.0° |
| C4 | N3 | C7 | N2 | 0.8° | 0.0° |
| N3 | C4 | C5 | C6 | 1.6° | 0.4° |
| N3 | C4 | N1 | HA | 55.1° | 0.0° |
| N3 | C4 | C5 | H5 | 178.4° | 179.7° |
| C5 | C4 | N3 | C7 | 1.0° | 0.2° |
| C4 | C5 | C6 | N2 | 2.0° | 0.5° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | N5 | 177.6° | 179.8° |
| C5 | C4 | N1 | HA | 125.8° | 179.8° |
| N3 | C7 | C8 | N2 | 179.9° | 180.0° |
| N3 | C7 | C8 | N4 | 3.0° | 180.0° |
| N3 | C7 | C8 | C9 | 178.9° | 0.2° |
| N3 | C7 | N2 | C6 | 1.2° | 0.1° |
| C7 | C8 | N4 | C9 | 178.1° | 179.8° |
| C7 | C8 | N4 | C12 | 179.3° | 180.0° |
| C7 | C8 | C9 | C10 | 178.4° | 179.7° |
| C8 | C7 | N2 | C6 | 178.7° | 179.9° |
| C7 | C8 | C9 | H9 | 1.6° | 0.0° |
| N2 | C7 | C8 | N4 | 177.1° | 0.0° |
| N2 | C7 | C8 | C9 | 1.1° | 179.8° |
| C7 | N2 | C6 | C5 | 1.8° | 0.3° |
| C7 | N2 | C6 | N5 | 177.6° | 180.0° |
| C8 | N4 | C12 | C11 | 0.9° | 0.1° |
| N4 | C8 | C9 | C10 | 0.4° | 0.5° |
| N4 | C8 | C9 | H9 | 179.6° | 179.8° |
| C8 | N4 | C12 | H12 | 179.1° | 180.0° |
| C9 | C8 | N4 | C12 | 1.2° | 0.2° |
| C8 | C9 | C10 | C11 | 0.7° | 0.5° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | H10 | 179.3° | 179.8° |
| N4 | C12 | C11 | H12 | 180.0° | 179.9° |
| N4 | C12 | C11 | C10 | 0.2° | 0.0° |
| N4 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 1.0° | 0.3° |
| C12 | C11 | C10 | H10 | 179.0° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C11 | C10 | C9 | H9 | 179.3° | 179.7° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 179.0° | 179.7° |
| N2 | C6 | C5 | N5 | 175.6° | 179.7° |
| N2 | C6 | N5 | C22 | 178.8° | 0.1° |
| N2 | C6 | N5 | C13 | 6.2° | 131.5° |
| N2 | C6 | C5 | H5 | 178.0° | 179.6° |
| C5 | C6 | N5 | C22 | 3.0° | 179.7° |
| C5 | C6 | N5 | C13 | 169.6° | 48.8° |
| C6 | N5 | C22 | C13 | 172.9° | 128.5° |
| C6 | N5 | C22 | C21 | 83.9° | 161.8° |
| C6 | N5 | C13 | C14 | 85.9° | 161.8° |
| N5 | C6 | C5 | H5 | 2.4° | 0.0° |
| C6 | N5 | C22 | H221 | 35.2° | 77.9° |
| C6 | N5 | C22 | H222 | 157.0° | 41.4° |
| C6 | N5 | C13 | H131 | 154.9° | 41.5° |
| C6 | N5 | C13 | H132 | 33.3° | 77.8° |
| N5 | C22 | C21 | H221 | 119.1° | 120.3° |
| N5 | C22 | C21 | H222 | 119.1° | 120.4° |
| N5 | C22 | C21 | C20 | 79.4° | 84.8° |
| C22 | N5 | C13 | C14 | 87.2° | 69.7° |
| N5 | C22 | H221 | H222 | 122.7° | 119.3° |
| C22 | N5 | C13 | H131 | 32.0° | 170.0° |
| C22 | N5 | C13 | H132 | 153.6° | 50.6° |
| N5 | C22 | C21 | H211 | 41.3° | 155.5° |
| N5 | C22 | C21 | H212 | 160.0° | 34.9° |
| C13 | N5 | C22 | C21 | 89.0° | 69.7° |
| N5 | C13 | C14 | C15 | 77.2° | 84.8° |
| N5 | C13 | C14 | H131 | 119.2° | 120.3° |
| N5 | C13 | C14 | H132 | 119.2° | 120.4° |
| C13 | N5 | C22 | H221 | 151.9° | 50.6° |
| C13 | N5 | C22 | H222 | 30.1° | 169.9° |
| N5 | C13 | H131 | H132 | 122.3° | 119.4° |
| N5 | C13 | C14 | H141 | 43.6° | 155.5° |
| N5 | C13 | C14 | H142 | 161.9° | 34.9° |
| C22 | C21 | C20 | H211 | 120.6° | 119.7° |
| C22 | C21 | C20 | H212 | 120.7° | 119.8° |
| C22 | C21 | C20 | C15 | 57.0° | 69.4° |
| C22 | C21 | C20 | C19 | 124.0° | 110.6° |
| C21 | C22 | H221 | H222 | 122.7° | 119.4° |
| C22 | C21 | H211 | H212 | 118.0° | 120.6° |
| C21 | C20 | C15 | C19 | 179.0° | 180.0° |
| C21 | C20 | C15 | C14 | 0.5° | 0.1° |
| C21 | C20 | C15 | C16 | 178.8° | 180.0° |
| C21 | C20 | C19 | C18 | 179.6° | 180.0° |
| C20 | C21 | C22 | H221 | 161.6° | 35.5° |
| C20 | C21 | C22 | H222 | 39.7° | 154.8° |
| C20 | C21 | H211 | H212 | 118.0° | 120.5° |
| C21 | C20 | C19 | H19 | 0.4° | 0.0° |
| C20 | C15 | C14 | C16 | 178.4° | 180.0° |
| C20 | C15 | C14 | C13 | 56.8° | 69.5° |
| C15 | C20 | C19 | C18 | 0.5° | 0.0° |
| C20 | C15 | C16 | C17 | 0.7° | 0.0° |
| C15 | C20 | C21 | H211 | 63.7° | 170.9° |
| C15 | C20 | C21 | H212 | 177.6° | 50.4° |
| C15 | C20 | C19 | H19 | 179.5° | 180.0° |
| C20 | C15 | C14 | H141 | 64.0° | 170.8° |
| C20 | C15 | C14 | H142 | 177.7° | 50.2° |
| C20 | C15 | C16 | H16 | 179.3° | 180.0° |
| C19 | C20 | C15 | C14 | 178.5° | 180.0° |
| C19 | C20 | C15 | C16 | 0.2° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.7° | 0.0° |
| C19 | C20 | C21 | H211 | 115.4° | 9.1° |
| C19 | C20 | C21 | H212 | 3.3° | 129.6° |
| C20 | C19 | C18 | H18 | 179.3° | 180.0° |
| C15 | C14 | C13 | H141 | 120.9° | 119.7° |
| C15 | C14 | C13 | H142 | 120.9° | 119.7° |
| C14 | C15 | C16 | C17 | 179.1° | 179.9° |
| C15 | C14 | C13 | H131 | 41.9° | 154.9° |
| C15 | C14 | C13 | H132 | 163.6° | 35.6° |
| C15 | C14 | H141 | H142 | 117.3° | 120.6° |
| C14 | C15 | C16 | H16 | 0.9° | 0.0° |
| C16 | C15 | C14 | C13 | 124.8° | 110.6° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C16 | C15 | C14 | H141 | 114.4° | 9.1° |
| C16 | C15 | C14 | H142 | 3.9° | 129.8° |
| C15 | C16 | C17 | H17 | 179.5° | 180.0° |
| C14 | C13 | H131 | H132 | 122.4° | 119.3° |
| C13 | C14 | H141 | H142 | 117.3° | 120.6° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C19 | C18 | C17 | H17 | 179.8° | 179.9° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 179.3° | 180.0° |
| C18 | C17 | C16 | H16 | 179.5° | 180.0° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| H21C | C2 | C3 | H31C | 168.7° | 180.0° |
| H21C | C2 | C3 | H32C | 49.7° | 60.0° |
| H22C | C2 | C3 | H31C | 72.3° | 60.0° |
| H22C | C2 | C3 | H32C | 168.6° | 180.0° |
| H31C | C3 | N1 | HA | 175.0° | 120.0° |
| H32C | C3 | N1 | HA | 55.9° | 119.9° |
| H9 | C9 | C10 | H10 | 0.7° | 0.1° |
| H12 | C12 | C11 | H11 | 0.2° | 0.0° |
| H11 | C11 | C10 | H10 | 1.0° | 0.0° |
| H221 | C22 | C21 | H211 | 77.8° | 84.2° |
| H221 | C22 | C21 | H212 | 40.9° | 155.2° |
| H222 | C22 | C21 | H211 | 160.3° | 35.2° |
| H222 | C22 | C21 | H212 | 81.0° | 85.4° |
| H131 | C13 | C14 | H141 | 162.8° | 35.2° |
| H131 | C13 | C14 | H142 | 78.9° | 85.4° |
| H132 | C13 | C14 | H141 | 75.6° | 84.1° |
| H132 | C13 | C14 | H142 | 42.7° | 155.3° |
| H19 | C19 | C18 | H18 | 0.7° | 0.0° |
| H16 | C16 | C17 | H17 | 0.5° | 0.1° |
| H18 | C18 | C17 | H17 | 0.2° | 0.0° |
