KXL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C12 | doub | 1.21Å | 1.22Å | |
| O1 | C9 | doub | 1.21Å | 1.21Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C12 | N5 | sing | 1.35Å | 1.32Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | O2 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | N7 | sing | 1.35Å | 1.34Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | N7 | sing | 1.46Å | 1.45Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| N5 | C13 | sing | 1.47Å | 1.47Å | |
| C22 | N6 | sing | 1.47Å | 1.45Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C21 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.51Å | |
| N6 | C21 | sing | 1.35Å | 1.33Å | |
| N6 | C23 | sing | 1.47Å | 1.45Å | |
| C21 | O4 | doub | 1.21Å | 1.22Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | N8 | doub | 1.32Å | 1.35Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| N8 | C30 | sing | 1.32Å | 1.34Å | Aromatic |
| C27 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C12 | C11 | 120.3° | 120.0° |
| O3 | C12 | N5 | 123.3° | 120.0° |
| O1 | C9 | C10 | 120.1° | 120.0° |
| O1 | C9 | N7 | 120.7° | 120.0° |
| C11 | C12 | N5 | 116.4° | 120.0° |
| C12 | C11 | C10 | 110.5° | 109.5° |
| C12 | C11 | O2 | 110.6° | 109.5° |
| C12 | C11 | H11 | 109.0° | 109.4° |
| C12 | N5 | C13 | 122.4° | 120.0° |
| C12 | N5 | HN5 | 118.8° | 120.0° |
| C10 | C11 | O2 | 108.3° | 109.5° |
| C11 | C10 | C9 | 108.9° | 109.4° |
| C11 | C10 | H1 | 109.6° | 109.5° |
| C11 | C10 | H101 | 109.6° | 109.5° |
| C10 | C11 | H11 | 108.5° | 109.5° |
| C11 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C11 | H11 | 109.9° | 109.5° |
| C10 | C9 | N7 | 119.2° | 120.1° |
| C9 | C10 | H1 | 109.6° | 109.4° |
| C9 | C10 | H101 | 109.6° | 109.5° |
| C9 | N7 | C24 | 117.8° | 120.0° |
| C9 | N7 | HN7 | 121.1° | 119.9° |
| C19 | C20 | C15 | 120.2° | 120.0° |
| C20 | C19 | C18 | 120.3° | 120.0° |
| C20 | C19 | H19 | 119.8° | 120.0° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C20 | C15 | C14 | 118.6° | 120.0° |
| C20 | C15 | C16 | 119.5° | 120.0° |
| C15 | C20 | H20 | 119.9° | 120.0° |
| C19 | C18 | C17 | 119.6° | 120.0° |
| C19 | C18 | H18 | 120.2° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| N7 | C24 | C25 | 113.7° | 109.5° |
| C24 | N7 | HN7 | 121.1° | 120.0° |
| N7 | C24 | H241 | 108.4° | 109.4° |
| N7 | C24 | H242 | 108.4° | 109.5° |
| C24 | C25 | C26 | 111.3° | 109.5° |
| C25 | C24 | H241 | 108.4° | 109.5° |
| C25 | C24 | H242 | 108.4° | 109.5° |
| C24 | C25 | H251 | 109.0° | 109.5° |
| C24 | C25 | H252 | 109.0° | 109.5° |
| N5 | C13 | C14 | 116.8° | 109.5° |
| N5 | C13 | C21 | 102.8° | 109.5° |
| C13 | N5 | HN5 | 118.8° | 120.0° |
| N5 | C13 | H13 | 108.9° | 109.5° |
| C22 | N6 | C21 | 125.0° | 120.0° |
| C22 | N6 | C23 | 115.2° | 120.0° |
| N6 | C22 | H222 | 109.5° | 109.5° |
| N6 | C22 | H223 | 109.5° | 109.5° |
| N6 | C22 | H221 | 109.5° | 109.5° |
| C14 | C13 | C21 | 111.3° | 109.5° |
| C13 | C14 | C15 | 112.1° | 109.5° |
| C14 | C13 | H13 | 108.2° | 109.5° |
| C13 | C14 | H141 | 108.8° | 109.5° |
| C13 | C14 | H142 | 108.8° | 109.5° |
| C13 | C21 | N6 | 120.8° | 120.0° |
| C13 | C21 | O4 | 118.4° | 120.0° |
| C21 | C13 | H13 | 108.5° | 109.4° |
| C14 | C15 | C16 | 121.8° | 120.0° |
| C15 | C14 | H141 | 108.8° | 109.5° |
| C15 | C14 | H142 | 108.8° | 109.5° |
| C15 | C16 | C17 | 120.4° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.1° |
| C18 | C17 | C16 | 119.9° | 120.0° |
| C18 | C17 | H17 | 120.0° | 119.9° |
| C17 | C18 | H18 | 120.2° | 120.0° |
| C25 | C26 | N8 | 121.1° | 119.6° |
| C25 | C26 | C27 | 118.8° | 119.6° |
| C26 | C25 | H251 | 109.0° | 109.5° |
| C26 | C25 | H252 | 109.0° | 109.4° |
| C21 | N6 | C23 | 119.7° | 120.0° |
| N6 | C21 | O4 | 120.7° | 120.0° |
| N6 | C23 | H233 | 109.5° | 109.4° |
| N6 | C23 | H232 | 109.5° | 109.5° |
| N6 | C23 | H231 | 109.4° | 109.5° |
| C17 | C16 | H16 | 119.8° | 119.9° |
| C16 | C17 | H17 | 120.0° | 120.1° |
| N8 | C26 | C27 | 120.0° | 120.8° |
| C26 | N8 | C30 | 121.8° | 121.7° |
| C26 | C27 | C28 | 119.3° | 119.2° |
| C26 | C27 | H27 | 120.3° | 120.5° |
| N8 | C30 | C29 | 119.9° | 120.8° |
| N8 | C30 | H30 | 120.1° | 119.6° |
| C27 | C28 | C29 | 119.2° | 118.4° |
| C28 | C27 | H27 | 120.4° | 120.3° |
| C27 | C28 | H28 | 120.4° | 120.9° |
| C30 | C29 | C28 | 119.7° | 119.1° |
| C30 | C29 | H29 | 120.1° | 120.5° |
| C29 | C30 | H30 | 120.0° | 119.6° |
| C29 | C28 | H28 | 120.4° | 120.7° |
| C28 | C29 | H29 | 120.1° | 120.4° |
| H1 | C10 | H101 | 109.5° | 109.6° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H223 | C22 | H221 | 109.5° | 109.5° |
| H233 | C23 | H232 | 109.4° | 109.5° |
| H233 | C23 | H231 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.5° | 109.6° |
| H251 | C25 | H252 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C12 | C11 | N5 | 178.9° | 179.9° |
| O3 | C12 | C11 | C10 | 99.2° | 115.0° |
| O3 | C12 | C11 | O2 | 140.9° | 5.1° |
| O3 | C12 | N5 | C13 | 18.9° | 0.0° |
| O3 | C12 | N5 | HN5 | 161.1° | 180.0° |
| O3 | C12 | C11 | H11 | 20.0° | 125.1° |
| O1 | C9 | C10 | C11 | 69.3° | 0.0° |
| O1 | C9 | C10 | N7 | 179.6° | 180.0° |
| O1 | C9 | N7 | C24 | 1.6° | 0.0° |
| O1 | C9 | N7 | HN7 | 178.4° | 180.0° |
| O1 | C9 | C10 | H1 | 170.7° | 120.0° |
| O1 | C9 | C10 | H101 | 50.6° | 119.9° |
| C12 | C11 | C10 | O2 | 121.3° | 120.0° |
| C12 | C11 | C10 | H11 | 119.4° | 120.0° |
| C12 | C11 | O2 | H11 | 120.4° | 120.0° |
| C12 | C11 | C10 | C9 | 175.5° | 175.0° |
| C11 | C12 | N5 | C13 | 159.9° | 180.0° |
| C12 | C11 | O2 | HO2 | 180.0° | 60.1° |
| C11 | C12 | N5 | HN5 | 20.1° | 0.0° |
| C12 | C11 | C10 | H1 | 64.6° | 55.0° |
| C12 | C11 | C10 | H101 | 55.6° | 65.1° |
| N5 | C12 | C11 | C10 | 79.7° | 65.0° |
| N5 | C12 | C11 | O2 | 40.2° | 175.0° |
| C12 | N5 | C13 | HN5 | 180.0° | 180.0° |
| C12 | N5 | C13 | C14 | 91.6° | 155.0° |
| C12 | N5 | C13 | C21 | 146.3° | 85.0° |
| N5 | C12 | C11 | H11 | 161.2° | 55.0° |
| C12 | N5 | C13 | H13 | 31.3° | 35.0° |
| C10 | C11 | O2 | H11 | 118.4° | 120.0° |
| C11 | C10 | C9 | H1 | 119.9° | 120.0° |
| C11 | C10 | C9 | H101 | 119.9° | 120.0° |
| C11 | C10 | C9 | N7 | 111.0° | 180.0° |
| C10 | C11 | O2 | HO2 | 58.8° | 59.9° |
| C11 | C10 | H1 | H101 | 120.2° | 120.0° |
| O2 | C11 | C10 | C9 | 63.2° | 65.0° |
| O2 | C11 | C10 | H1 | 56.7° | 175.0° |
| O2 | C11 | C10 | H101 | 176.9° | 54.9° |
| C10 | C9 | N7 | C24 | 178.8° | 180.0° |
| C10 | C9 | N7 | HN7 | 1.2° | 0.0° |
| C9 | C10 | H1 | H101 | 120.3° | 120.0° |
| C9 | C10 | C11 | H11 | 56.0° | 55.0° |
| C9 | N7 | C24 | HN7 | 180.0° | 180.0° |
| C9 | N7 | C24 | C25 | 133.6° | 180.0° |
| N7 | C9 | C10 | H1 | 8.9° | 60.0° |
| N7 | C9 | C10 | H101 | 129.1° | 60.0° |
| C9 | N7 | C24 | H241 | 105.8° | 60.0° |
| C9 | N7 | C24 | H242 | 13.0° | 60.0° |
| C19 | C20 | C15 | H20 | 180.0° | 179.4° |
| C20 | C19 | C18 | H19 | 180.0° | 179.7° |
| C19 | C20 | C15 | C14 | 178.9° | 179.7° |
| C19 | C20 | C15 | C16 | 0.2° | 0.6° |
| C20 | C19 | C18 | C17 | 0.7° | 0.3° |
| C20 | C19 | C18 | H18 | 179.3° | 179.7° |
| C15 | C20 | C19 | C18 | 0.5° | 0.6° |
| C20 | C15 | C14 | C13 | 99.5° | 90.3° |
| C20 | C15 | C14 | C16 | 178.6° | 179.7° |
| C20 | C15 | C16 | C17 | 0.7° | 0.3° |
| C20 | C15 | C14 | H141 | 20.8° | 149.7° |
| C20 | C15 | C14 | H142 | 140.1° | 29.7° |
| C20 | C15 | C16 | H16 | 179.3° | 179.7° |
| C15 | C20 | C19 | H19 | 179.5° | 179.7° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C19 | C18 | C17 | H17 | 179.7° | 180.0° |
| C18 | C19 | C20 | H20 | 179.5° | 180.0° |
| N7 | C24 | C25 | H241 | 120.6° | 120.0° |
| N7 | C24 | C25 | H242 | 120.6° | 120.0° |
| N7 | C24 | C25 | C26 | 68.0° | 180.0° |
| N7 | C24 | H241 | H242 | 118.1° | 120.0° |
| N7 | C24 | C25 | H251 | 171.7° | 60.0° |
| N7 | C24 | C25 | H252 | 52.3° | 60.0° |
| C24 | C25 | C26 | H251 | 120.3° | 120.0° |
| C24 | C25 | C26 | H252 | 120.3° | 120.0° |
| C24 | C25 | C26 | N8 | 57.0° | 55.0° |
| C24 | C25 | C26 | C27 | 123.4° | 125.0° |
| C25 | C24 | N7 | HN7 | 46.4° | 0.0° |
| C25 | C24 | H241 | H242 | 118.1° | 120.0° |
| C24 | C25 | H251 | H252 | 119.2° | 120.0° |
| N5 | C13 | C14 | C21 | 117.6° | 120.0° |
| N5 | C13 | C14 | H13 | 123.3° | 120.0° |
| N5 | C13 | C21 | H13 | 115.3° | 120.0° |
| N5 | C13 | C14 | C15 | 178.0° | 65.7° |
| N5 | C13 | C21 | N6 | 134.4° | 154.4° |
| N5 | C13 | C21 | O4 | 44.2° | 25.7° |
| N5 | C13 | C14 | H141 | 57.6° | 54.4° |
| N5 | C13 | C14 | H142 | 61.6° | 174.3° |
| C22 | N6 | C21 | C13 | 8.3° | 5.2° |
| C22 | N6 | C21 | C23 | 179.3° | 180.0° |
| C22 | N6 | C21 | O4 | 170.2° | 174.9° |
| N6 | C22 | H222 | H223 | 120.0° | 120.0° |
| N6 | C22 | H222 | H221 | 120.0° | 120.0° |
| N6 | C22 | H223 | H221 | 120.0° | 120.0° |
| C22 | N6 | C23 | H233 | 180.0° | 90.0° |
| C22 | N6 | C23 | H232 | 60.0° | 30.0° |
| C22 | N6 | C23 | H231 | 60.0° | 150.0° |
| C14 | C13 | C21 | H13 | 119.0° | 120.0° |
| C13 | C14 | C15 | H141 | 120.4° | 120.0° |
| C13 | C14 | C15 | H142 | 120.4° | 120.0° |
| C13 | C14 | C15 | C16 | 81.8° | 90.0° |
| C14 | C13 | C21 | N6 | 99.9° | 85.5° |
| C14 | C13 | C21 | O4 | 81.6° | 94.3° |
| C14 | C13 | N5 | HN5 | 88.4° | 25.0° |
| C13 | C14 | H141 | H142 | 118.8° | 120.0° |
| C21 | C13 | C14 | C15 | 64.4° | 174.3° |
| C13 | C21 | N6 | O4 | 178.5° | 179.9° |
| C13 | C21 | N6 | C23 | 172.4° | 174.8° |
| C21 | C13 | N5 | HN5 | 33.7° | 95.0° |
| C21 | C13 | C14 | H141 | 175.2° | 65.7° |
| C21 | C13 | C14 | H142 | 56.0° | 54.3° |
| C14 | C15 | C16 | C17 | 179.3° | 180.0° |
| C15 | C14 | C13 | H13 | 54.7° | 54.3° |
| C15 | C14 | H141 | H142 | 118.8° | 120.0° |
| C14 | C15 | C16 | H16 | 0.7° | 0.0° |
| C14 | C15 | C20 | H20 | 1.1° | 0.3° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | H141 | 157.8° | 30.0° |
| C16 | C15 | C14 | H142 | 38.6° | 150.0° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C16 | C15 | C20 | H20 | 179.8° | 179.9° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | H16 | 179.5° | 180.0° |
| C17 | C18 | C19 | H19 | 179.3° | 180.0° |
| C25 | C26 | N8 | C27 | 179.6° | 180.0° |
| C25 | C26 | N8 | C30 | 179.9° | 179.9° |
| C25 | C26 | C27 | C28 | 179.7° | 180.0° |
| C26 | C25 | C24 | H241 | 52.6° | 60.0° |
| C26 | C25 | C24 | H242 | 171.4° | 60.0° |
| C26 | C25 | H251 | H252 | 119.1° | 120.0° |
| C25 | C26 | C27 | H27 | 0.3° | 0.0° |
| N6 | C21 | C13 | H13 | 19.1° | 34.4° |
| C21 | N6 | C22 | H222 | 180.0° | 64.9° |
| C21 | N6 | C22 | H223 | 60.0° | 175.1° |
| C21 | N6 | C22 | H221 | 60.0° | 55.1° |
| C21 | N6 | C23 | H233 | 0.6° | 89.9° |
| C21 | N6 | C23 | H232 | 119.4° | 150.0° |
| C21 | N6 | C23 | H231 | 120.6° | 30.1° |
| C23 | N6 | C21 | O4 | 9.1° | 5.1° |
| C23 | N6 | C22 | H222 | 0.6° | 115.1° |
| C23 | N6 | C22 | H223 | 119.4° | 4.9° |
| C23 | N6 | C22 | H221 | 120.7° | 124.9° |
| N6 | C23 | H233 | H232 | 120.0° | 120.0° |
| N6 | C23 | H233 | H231 | 120.0° | 120.0° |
| N6 | C23 | H232 | H231 | 120.0° | 119.9° |
| O4 | C21 | C13 | H13 | 159.4° | 145.7° |
| C16 | C17 | C18 | H18 | 179.7° | 180.0° |
| N8 | C26 | C27 | C28 | 0.1° | 0.1° |
| C26 | N8 | C30 | C29 | 0.4° | 0.1° |
| N8 | C26 | C25 | H251 | 177.3° | 175.0° |
| N8 | C26 | C25 | H252 | 63.3° | 65.0° |
| N8 | C26 | C27 | H27 | 179.9° | 180.0° |
| C26 | N8 | C30 | H30 | 179.6° | 180.0° |
| C27 | C26 | N8 | C30 | 0.3° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C27 | C26 | C25 | H251 | 3.1° | 5.0° |
| C27 | C26 | C25 | H252 | 116.3° | 115.0° |
| C26 | C27 | C28 | H28 | 180.0° | 180.0° |
| N8 | C30 | C29 | H30 | 180.0° | 179.9° |
| N8 | C30 | C29 | C28 | 0.4° | 0.1° |
| N8 | C30 | C29 | H29 | 179.7° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | H29 | 179.9° | 180.0° |
| C30 | C29 | C28 | H29 | 180.0° | 180.0° |
| C30 | C29 | C28 | H28 | 179.9° | 180.0° |
| C29 | C28 | C27 | H27 | 180.0° | 180.0° |
| C28 | C29 | C30 | H30 | 179.7° | 179.9° |
| HO2 | O2 | C11 | H11 | 59.6° | 180.0° |
| HN5 | N5 | C13 | H13 | 148.7° | 145.0° |
| HN7 | N7 | C24 | H241 | 74.2° | 119.9° |
| HN7 | N7 | C24 | H242 | 167.0° | 120.0° |
| H1 | C10 | C11 | H11 | 176.0° | 64.9° |
| H101 | C10 | C11 | H11 | 63.9° | 175.0° |
| H13 | C13 | C14 | H141 | 65.6° | 174.4° |
| H13 | C13 | C14 | H142 | 175.1° | 65.7° |
| H16 | C16 | C17 | H17 | 0.4° | 0.0° |
| H17 | C17 | C18 | H18 | 0.3° | 0.0° |
| H18 | C18 | C19 | H19 | 0.7° | 0.0° |
| H19 | C19 | C20 | H20 | 0.5° | 0.3° |
| H222 | C22 | H223 | H221 | 120.0° | 120.0° |
| H233 | C23 | H232 | H231 | 120.0° | 120.1° |
| H241 | C24 | C25 | H251 | 67.6° | 180.0° |
| H241 | C24 | C25 | H252 | 172.9° | 59.9° |
| H242 | C24 | C25 | H251 | 51.1° | 60.0° |
| H242 | C24 | C25 | H252 | 68.3° | 180.0° |
| H27 | C27 | C28 | H28 | 0.0° | 0.0° |
| H28 | C28 | C29 | H29 | 0.1° | 0.0° |
| H29 | C29 | C30 | H30 | 0.3° | 0.1° |
