XK8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | sing | 1.39Å | 1.36Å | |
| N2 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.44Å | Aromatic |
| N1 | C1 | sing | 1.39Å | 1.35Å | |
| C1 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | O1 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C3 | O1 | sing | 1.36Å | 1.39Å | |
| C3 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C16 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| O4 | C15 | doub | 1.21Å | 1.25Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C15 | O3 | sing | 1.34Å | 1.25Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C6 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C7 | sing | 1.36Å | 1.37Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | O5 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å | |
| N1 | H24 | sing | 0.97Å | 1.00Å | |
| N3 | H25 | sing | 0.97Å | 1.00Å | |
| N3 | H26 | sing | 0.97Å | 1.00Å | |
| O3 | H27 | sing | 0.97Å | 0.95Å | |
| O5 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C2 | N2 | 116.3° | 120.5° |
| N3 | C2 | C3 | 122.2° | 120.5° |
| C2 | N3 | H25 | 109.5° | 120.0° |
| C2 | N3 | H26 | 109.5° | 119.9° |
| C2 | N2 | C1 | 117.1° | 120.6° |
| N2 | C2 | C3 | 121.5° | 119.0° |
| N2 | C1 | N1 | 116.6° | 119.1° |
| N2 | C1 | N4 | 125.9° | 121.7° |
| C2 | C3 | O1 | 123.6° | 120.8° |
| C2 | C3 | C16 | 116.8° | 118.4° |
| N1 | C1 | N4 | 117.6° | 119.2° |
| C1 | N1 | H23 | 109.5° | 119.9° |
| C1 | N1 | H24 | 109.5° | 120.0° |
| C1 | N4 | C16 | 117.9° | 121.0° |
| O1 | C4 | C5 | 108.6° | 109.4° |
| C4 | O1 | C3 | 124.9° | 117.0° |
| O1 | C4 | H1 | 109.7° | 109.4° |
| O1 | C4 | H2 | 109.7° | 109.5° |
| C4 | C5 | C6 | 114.7° | 109.4° |
| C5 | C4 | H1 | 109.7° | 109.5° |
| C5 | C4 | H2 | 109.7° | 109.5° |
| C4 | C5 | H3 | 108.1° | 109.5° |
| C4 | C5 | H4 | 108.1° | 109.5° |
| O1 | C3 | C16 | 119.4° | 120.8° |
| C3 | C16 | N4 | 120.9° | 119.2° |
| C3 | C16 | C17 | 122.9° | 120.4° |
| N4 | C16 | C17 | 116.1° | 120.4° |
| C5 | C6 | O2 | 109.9° | 109.4° |
| C6 | C5 | H3 | 108.1° | 109.5° |
| C6 | C5 | H4 | 108.1° | 109.5° |
| C5 | C6 | H5 | 109.4° | 109.5° |
| C5 | C6 | H6 | 109.4° | 109.5° |
| O4 | C15 | O3 | 124.1° | 120.0° |
| O4 | C15 | C14 | 118.3° | 120.0° |
| C16 | C17 | C18 | 114.8° | 109.4° |
| C16 | C17 | H13 | 108.1° | 109.4° |
| C16 | C17 | H14 | 108.1° | 109.5° |
| O3 | C15 | C14 | 117.6° | 120.0° |
| C15 | O3 | H27 | 109.5° | 117.0° |
| C15 | C14 | C13 | 112.9° | 109.5° |
| C15 | C14 | H11 | 108.6° | 109.4° |
| C15 | C14 | H12 | 108.6° | 109.4° |
| C6 | O2 | C7 | 118.3° | 117.0° |
| O2 | C6 | H5 | 109.4° | 109.5° |
| O2 | C6 | H6 | 109.4° | 109.5° |
| O2 | C7 | C12 | 115.6° | 120.0° |
| O2 | C7 | C8 | 123.3° | 120.1° |
| C17 | C18 | C19 | 114.0° | 109.4° |
| C18 | C17 | H13 | 108.2° | 109.5° |
| C18 | C17 | H14 | 108.1° | 109.5° |
| C17 | C18 | H15 | 108.3° | 109.4° |
| C17 | C18 | H16 | 108.3° | 109.5° |
| C14 | C13 | C12 | 114.8° | 109.5° |
| C14 | C13 | H9 | 108.1° | 109.5° |
| C14 | C13 | H10 | 108.1° | 109.4° |
| C13 | C14 | H11 | 108.6° | 109.5° |
| C13 | C14 | H12 | 108.6° | 109.5° |
| C13 | C12 | C7 | 120.9° | 120.1° |
| C13 | C12 | C11 | 122.0° | 120.1° |
| C12 | C13 | H9 | 108.1° | 109.5° |
| C12 | C13 | H10 | 108.1° | 109.5° |
| C18 | C19 | C20 | 114.8° | 109.5° |
| C19 | C18 | H15 | 108.3° | 109.5° |
| C19 | C18 | H16 | 108.3° | 109.5° |
| C18 | C19 | H17 | 108.1° | 109.5° |
| C18 | C19 | H18 | 108.1° | 109.5° |
| C12 | C7 | C8 | 121.1° | 119.9° |
| C7 | C12 | C11 | 117.0° | 119.9° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C7 | C8 | H21 | 120.0° | 120.1° |
| C12 | C11 | C10 | 121.9° | 120.1° |
| C12 | C11 | H8 | 119.0° | 119.9° |
| C19 | C20 | O5 | 112.2° | 109.5° |
| C20 | C19 | H17 | 108.1° | 109.5° |
| C20 | C19 | H18 | 108.1° | 109.4° |
| C19 | C20 | H19 | 108.8° | 109.5° |
| C19 | C20 | H20 | 108.8° | 109.4° |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C9 | C8 | H21 | 120.0° | 120.0° |
| C8 | C9 | H22 | 119.9° | 120.0° |
| C11 | C10 | C9 | 119.7° | 120.1° |
| C11 | C10 | H7 | 120.1° | 120.0° |
| C10 | C11 | H8 | 119.0° | 119.9° |
| O5 | C20 | H19 | 108.8° | 109.5° |
| O5 | C20 | H20 | 108.8° | 109.4° |
| C20 | O5 | H28 | 109.5° | 114.0° |
| C9 | C10 | H7 | 120.1° | 119.9° |
| C10 | C9 | H22 | 119.9° | 119.9° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.4° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.4° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.4° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.4° | 109.5° |
| H23 | N1 | H24 | 109.5° | 120.1° |
| H25 | N3 | H26 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | N2 | C3 | 177.5° | 179.8° |
| N3 | C2 | N2 | C1 | 179.0° | 179.7° |
| N3 | C2 | C3 | O1 | 5.1° | 0.2° |
| N3 | C2 | C3 | C16 | 179.9° | 179.9° |
| C2 | N3 | H25 | H26 | 120.0° | 179.9° |
| C2 | N2 | C1 | N1 | 179.6° | 179.7° |
| C2 | N2 | C1 | N4 | 0.1° | 0.0° |
| N2 | C2 | C3 | O1 | 177.5° | 180.0° |
| N2 | C2 | C3 | C16 | 2.5° | 0.1° |
| N2 | C2 | N3 | H25 | 0.0° | 179.8° |
| N2 | C2 | N3 | H26 | 120.0° | 0.3° |
| C1 | N2 | C2 | C3 | 1.5° | 0.1° |
| N2 | C1 | N1 | N4 | 179.6° | 179.7° |
| N2 | C1 | N4 | C16 | 0.5° | 0.3° |
| N2 | C1 | N1 | H23 | 0.0° | 179.8° |
| N2 | C1 | N1 | H24 | 120.0° | 0.3° |
| C2 | C3 | O1 | C4 | 40.4° | 85.2° |
| C2 | C3 | O1 | C16 | 174.9° | 179.8° |
| C2 | C3 | C16 | N4 | 2.0° | 0.4° |
| C2 | C3 | C16 | C17 | 178.1° | 180.0° |
| C3 | C2 | N3 | H25 | 177.5° | 0.0° |
| C3 | C2 | N3 | H26 | 57.5° | 179.9° |
| N1 | C1 | N4 | C16 | 179.9° | 180.0° |
| C1 | N1 | H23 | H24 | 120.0° | 179.9° |
| C1 | N4 | C16 | C3 | 0.6° | 0.5° |
| C1 | N4 | C16 | C17 | 179.5° | 179.9° |
| N4 | C1 | N1 | H23 | 179.6° | 0.0° |
| N4 | C1 | N1 | H24 | 59.6° | 180.0° |
| O1 | C4 | C5 | H1 | 119.9° | 119.9° |
| O1 | C4 | C5 | H2 | 119.8° | 120.0° |
| C4 | O1 | C3 | C16 | 134.5° | 94.6° |
| O1 | C4 | C5 | C6 | 49.0° | 180.0° |
| O1 | C4 | H1 | H2 | 120.4° | 120.0° |
| O1 | C4 | C5 | H3 | 169.8° | 60.0° |
| O1 | C4 | C5 | H4 | 71.7° | 60.0° |
| C5 | C4 | O1 | C3 | 174.9° | 175.4° |
| C4 | C5 | C6 | H3 | 120.8° | 120.0° |
| C4 | C5 | C6 | H4 | 120.8° | 120.0° |
| C4 | C5 | C6 | O2 | 61.8° | 180.0° |
| C5 | C4 | H1 | H2 | 120.4° | 120.1° |
| C4 | C5 | H3 | H4 | 117.6° | 120.0° |
| C4 | C5 | C6 | H5 | 178.1° | 60.0° |
| C4 | C5 | C6 | H6 | 58.3° | 60.0° |
| O1 | C3 | C16 | N4 | 177.3° | 179.7° |
| O1 | C3 | C16 | C17 | 2.9° | 0.2° |
| C3 | O1 | C4 | H1 | 65.2° | 64.6° |
| C3 | O1 | C4 | H2 | 55.1° | 55.4° |
| C3 | C16 | N4 | C17 | 179.8° | 179.5° |
| C3 | C16 | C17 | C18 | 95.6° | 95.1° |
| C3 | C16 | C17 | H13 | 25.2° | 144.9° |
| C3 | C16 | C17 | H14 | 143.6° | 24.9° |
| N4 | C16 | C17 | C18 | 84.6° | 84.4° |
| N4 | C16 | C17 | H13 | 154.6° | 35.6° |
| N4 | C16 | C17 | H14 | 36.2° | 155.6° |
| C5 | C6 | O2 | H5 | 120.1° | 120.0° |
| C5 | C6 | O2 | H6 | 120.1° | 120.0° |
| C5 | C6 | O2 | C7 | 179.7° | 180.0° |
| C6 | C5 | C4 | H1 | 70.8° | 60.1° |
| C6 | C5 | C4 | H2 | 168.9° | 60.0° |
| C6 | C5 | H3 | H4 | 117.6° | 120.0° |
| C5 | C6 | H5 | H6 | 119.8° | 120.0° |
| O4 | C15 | O3 | C14 | 179.9° | 180.0° |
| O4 | C15 | C14 | C13 | 2.3° | 0.0° |
| O4 | C15 | C14 | H11 | 122.8° | 120.0° |
| O4 | C15 | C14 | H12 | 118.2° | 120.0° |
| O4 | C15 | O3 | H27 | 0.0° | 0.0° |
| C16 | C17 | C18 | H13 | 120.8° | 120.0° |
| C16 | C17 | C18 | H14 | 120.8° | 120.0° |
| C16 | C17 | C18 | C19 | 174.3° | 175.5° |
| C16 | C17 | H13 | H14 | 117.6° | 120.0° |
| C16 | C17 | C18 | H15 | 65.0° | 64.5° |
| C16 | C17 | C18 | H16 | 53.6° | 55.6° |
| O3 | C15 | C14 | C13 | 177.8° | 180.0° |
| O3 | C15 | C14 | H11 | 57.3° | 60.0° |
| O3 | C15 | C14 | H12 | 61.7° | 60.0° |
| C15 | C14 | C13 | H11 | 120.5° | 120.0° |
| C15 | C14 | C13 | H12 | 120.5° | 119.9° |
| C15 | C14 | C13 | C12 | 172.1° | 180.0° |
| C15 | C14 | C13 | H9 | 67.1° | 59.9° |
| C15 | C14 | C13 | H10 | 51.3° | 60.0° |
| C15 | C14 | H11 | H12 | 118.4° | 119.9° |
| C14 | C15 | O3 | H27 | 179.9° | 180.0° |
| C6 | O2 | C7 | C12 | 179.0° | 180.0° |
| C6 | O2 | C7 | C8 | 0.8° | 0.3° |
| O2 | C6 | C5 | H3 | 59.0° | 60.0° |
| O2 | C6 | C5 | H4 | 177.4° | 60.0° |
| O2 | C6 | H5 | H6 | 119.8° | 120.0° |
| O2 | C7 | C12 | C13 | 0.2° | 0.3° |
| O2 | C7 | C12 | C8 | 179.8° | 179.7° |
| O2 | C7 | C12 | C11 | 180.0° | 179.7° |
| O2 | C7 | C8 | C9 | 179.9° | 179.7° |
| C7 | O2 | C6 | H5 | 60.2° | 60.0° |
| C7 | O2 | C6 | H6 | 59.6° | 60.0° |
| O2 | C7 | C8 | H21 | 0.1° | 0.3° |
| C17 | C18 | C19 | H15 | 120.7° | 120.0° |
| C17 | C18 | C19 | H16 | 120.7° | 120.0° |
| C17 | C18 | C19 | C20 | 62.6° | 180.0° |
| C18 | C17 | H13 | H14 | 117.6° | 120.0° |
| C17 | C18 | H15 | H16 | 117.9° | 120.0° |
| C17 | C18 | C19 | H17 | 176.6° | 60.0° |
| C17 | C18 | C19 | H18 | 58.2° | 60.0° |
| C14 | C13 | C12 | H9 | 120.8° | 120.1° |
| C14 | C13 | C12 | H10 | 120.8° | 120.0° |
| C14 | C13 | C12 | C7 | 143.8° | 85.0° |
| C14 | C13 | C12 | C11 | 36.1° | 95.0° |
| C14 | C13 | H9 | H10 | 117.6° | 119.9° |
| C13 | C14 | H11 | H12 | 118.4° | 120.1° |
| C13 | C12 | C7 | C11 | 179.9° | 180.0° |
| C13 | C12 | C7 | C8 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 180.0° | 180.0° |
| C13 | C12 | C11 | H8 | 0.1° | 0.0° |
| C12 | C13 | H9 | H10 | 117.6° | 120.0° |
| C12 | C13 | C14 | H11 | 51.6° | 60.0° |
| C12 | C13 | C14 | H12 | 67.3° | 60.1° |
| C18 | C19 | C20 | H17 | 120.8° | 120.0° |
| C18 | C19 | C20 | H18 | 120.8° | 119.9° |
| C18 | C19 | C20 | O5 | 174.4° | 180.0° |
| C19 | C18 | C17 | H13 | 53.5° | 55.6° |
| C19 | C18 | C17 | H14 | 64.9° | 64.5° |
| C19 | C18 | H15 | H16 | 117.9° | 120.0° |
| C18 | C19 | H17 | H18 | 117.6° | 120.0° |
| C18 | C19 | C20 | H19 | 54.0° | 60.0° |
| C18 | C19 | C20 | H20 | 65.2° | 60.1° |
| C12 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C12 | C11 | C10 | 0.2° | 0.0° |
| C7 | C12 | C11 | H8 | 179.8° | 180.0° |
| C7 | C12 | C13 | H9 | 23.0° | 155.0° |
| C7 | C12 | C13 | H10 | 95.5° | 35.0° |
| C12 | C7 | C8 | H21 | 179.9° | 180.0° |
| C8 | C7 | C12 | C11 | 0.2° | 0.0° |
| C7 | C8 | C9 | H21 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H22 | 179.9° | 179.9° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C12 | C11 | C10 | H7 | 179.9° | 180.0° |
| C11 | C12 | C13 | H9 | 156.9° | 25.0° |
| C11 | C12 | C13 | H10 | 84.7° | 145.0° |
| C19 | C20 | O5 | H19 | 120.4° | 120.0° |
| C19 | C20 | O5 | H20 | 120.4° | 119.9° |
| C20 | C19 | C18 | H15 | 58.1° | 60.0° |
| C20 | C19 | C18 | H16 | 176.7° | 60.1° |
| C20 | C19 | H17 | H18 | 117.6° | 120.0° |
| C19 | C20 | H19 | H20 | 118.8° | 120.0° |
| C19 | C20 | O5 | H28 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H22 | 180.0° | 179.9° |
| C8 | C9 | C10 | H7 | 179.9° | 180.0° |
| C11 | C10 | C9 | H7 | 180.0° | 180.0° |
| C11 | C10 | C9 | H22 | 179.9° | 180.0° |
| O5 | C20 | C19 | H17 | 64.9° | 59.9° |
| O5 | C20 | C19 | H18 | 53.6° | 60.1° |
| O5 | C20 | H19 | H20 | 118.8° | 120.0° |
| C9 | C10 | C11 | H8 | 179.8° | 180.0° |
| C10 | C9 | C8 | H21 | 180.0° | 180.0° |
| H1 | C4 | C5 | H3 | 49.9° | 59.9° |
| H1 | C4 | C5 | H4 | 168.4° | 180.0° |
| H2 | C4 | C5 | H3 | 70.4° | 180.0° |
| H2 | C4 | C5 | H4 | 48.1° | 59.9° |
| H3 | C5 | C6 | H5 | 61.1° | 180.0° |
| H3 | C5 | C6 | H6 | 179.0° | 60.0° |
| H4 | C5 | C6 | H5 | 57.4° | 60.0° |
| H4 | C5 | C6 | H6 | 62.5° | 180.0° |
| H7 | C10 | C11 | H8 | 0.2° | 0.0° |
| H7 | C10 | C9 | H22 | 0.1° | 0.0° |
| H9 | C13 | C14 | H11 | 172.4° | 179.9° |
| H9 | C13 | C14 | H12 | 53.4° | 60.0° |
| H10 | C13 | C14 | H11 | 69.2° | 60.0° |
| H10 | C13 | C14 | H12 | 171.9° | 179.9° |
| H13 | C17 | C18 | H15 | 174.2° | 175.6° |
| H13 | C17 | C18 | H16 | 67.1° | 64.4° |
| H14 | C17 | C18 | H15 | 55.7° | 55.6° |
| H14 | C17 | C18 | H16 | 174.4° | 175.6° |
| H15 | C18 | C19 | H17 | 62.7° | 180.0° |
| H15 | C18 | C19 | H18 | 178.9° | 59.9° |
| H16 | C18 | C19 | H17 | 55.9° | 59.9° |
| H16 | C18 | C19 | H18 | 62.5° | 180.0° |
| H17 | C19 | C20 | H19 | 174.8° | 180.0° |
| H17 | C19 | C20 | H20 | 55.6° | 60.0° |
| H18 | C19 | C20 | H19 | 66.8° | 60.0° |
| H18 | C19 | C20 | H20 | 174.0° | 180.0° |
| H19 | C20 | O5 | H28 | 59.6° | 60.0° |
| H20 | C20 | O5 | H28 | 59.6° | 60.0° |
| H21 | C8 | C9 | H22 | 0.1° | 0.1° |
