XL6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| CL2 | C4 | sing | 1.74Å | 1.73Å | |
| C19 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| O2 | C8 | sing | 1.43Å | 1.43Å | |
| O2 | C5 | sing | 1.36Å | 1.36Å | |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | N3 | sing | 1.40Å | 1.42Å | |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| N2 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C3 | sing | 1.51Å | 1.50Å | |
| C9 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | C12 | sing | 1.39Å | 1.36Å | |
| C16 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | N4 | sing | 1.40Å | 1.41Å | |
| C10 | O3 | sing | 1.36Å | 1.37Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.73Å | |
| C1 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| N4 | C21 | sing | 1.35Å | 1.35Å | |
| O4 | C21 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | sing | 1.51Å | 1.49Å | |
| C22 | C23 | sing | 1.53Å | 1.49Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 119.6° | 120.0° |
| C20 | C19 | C14 | 121.9° | 120.0° |
| C19 | C20 | H16 | 109.5° | 109.5° |
| C19 | C20 | H17 | 109.4° | 109.4° |
| C19 | C20 | H18 | 109.5° | 109.5° |
| C19 | C18 | C17 | 121.5° | 120.2° |
| C18 | C19 | C14 | 118.5° | 120.0° |
| C19 | C18 | H15 | 119.3° | 119.9° |
| C18 | C17 | C16 | 120.4° | 120.2° |
| C18 | C17 | H14 | 119.8° | 119.9° |
| C17 | C18 | H15 | 119.2° | 119.9° |
| CL2 | C4 | C5 | 119.3° | 120.0° |
| CL2 | C4 | C3 | 118.8° | 120.0° |
| C19 | C14 | N3 | 119.4° | 120.1° |
| C19 | C14 | C15 | 121.2° | 119.8° |
| C8 | O2 | C5 | 118.8° | 117.0° |
| O2 | C8 | H5 | 109.5° | 109.5° |
| O2 | C8 | H6 | 109.5° | 109.5° |
| O2 | C8 | H7 | 109.5° | 109.5° |
| O2 | C5 | C4 | 117.4° | 120.0° |
| O2 | C5 | C6 | 123.4° | 120.0° |
| C17 | C16 | C15 | 120.4° | 120.0° |
| C17 | C16 | H13 | 119.8° | 120.0° |
| C16 | C17 | H14 | 119.8° | 119.9° |
| C4 | C5 | C6 | 119.3° | 120.0° |
| C5 | C4 | C3 | 122.0° | 120.0° |
| C5 | C6 | C1 | 120.4° | 119.9° |
| C5 | C6 | H1 | 119.8° | 120.0° |
| C4 | C3 | C9 | 120.4° | 120.0° |
| C4 | C3 | C2 | 117.7° | 120.1° |
| N3 | C14 | C15 | 119.4° | 120.1° |
| C14 | N3 | C12 | 129.4° | 120.0° |
| C14 | N3 | H12 | 115.3° | 120.0° |
| C14 | C15 | C16 | 118.0° | 119.8° |
| C14 | C15 | N4 | 118.2° | 120.1° |
| C13 | N2 | C12 | 117.1° | 120.8° |
| N2 | C13 | C10 | 121.1° | 119.1° |
| N2 | C13 | H11 | 119.4° | 120.4° |
| N2 | C12 | N3 | 116.7° | 119.2° |
| N2 | C12 | N1 | 125.4° | 121.7° |
| C6 | C1 | C2 | 119.2° | 119.9° |
| C6 | C1 | O1 | 123.8° | 120.0° |
| C1 | C6 | H1 | 119.8° | 120.0° |
| C3 | C9 | O3 | 108.7° | 109.5° |
| C9 | C3 | C2 | 121.9° | 120.0° |
| C3 | C9 | H8 | 109.7° | 109.4° |
| C3 | C9 | H9 | 109.7° | 109.5° |
| C9 | O3 | C10 | 118.9° | 117.0° |
| O3 | C9 | H8 | 109.7° | 109.5° |
| O3 | C9 | H9 | 109.7° | 109.4° |
| C3 | C2 | C1 | 121.5° | 120.1° |
| C3 | C2 | CL1 | 119.2° | 120.0° |
| N3 | C12 | N1 | 117.9° | 119.1° |
| C12 | N3 | H12 | 115.3° | 120.0° |
| C16 | C15 | N4 | 123.9° | 120.1° |
| C15 | C16 | H13 | 119.8° | 120.0° |
| C13 | C10 | O3 | 123.2° | 120.8° |
| C13 | C10 | C11 | 118.4° | 118.5° |
| C10 | C13 | H11 | 119.5° | 120.5° |
| C12 | N1 | C11 | 116.4° | 120.8° |
| C15 | N4 | C21 | 131.3° | 120.0° |
| C15 | N4 | H19 | 114.3° | 120.0° |
| O3 | C10 | C11 | 118.4° | 120.8° |
| C10 | C11 | N1 | 121.6° | 119.1° |
| C10 | C11 | H10 | 119.2° | 120.4° |
| N1 | C11 | H10 | 119.2° | 120.4° |
| C1 | C2 | CL1 | 119.3° | 120.0° |
| C2 | C1 | O1 | 117.0° | 120.0° |
| C1 | O1 | C7 | 119.6° | 117.0° |
| O1 | C7 | H2 | 109.5° | 109.4° |
| O1 | C7 | H3 | 109.5° | 109.4° |
| O1 | C7 | H4 | 109.5° | 109.5° |
| N4 | C21 | O4 | 122.8° | 120.0° |
| N4 | C21 | C22 | 116.0° | 120.0° |
| C21 | N4 | H19 | 114.3° | 119.9° |
| O4 | C21 | C22 | 121.1° | 120.0° |
| C21 | C22 | C23 | 123.9° | 109.4° |
| C21 | C22 | H20 | 105.8° | 109.5° |
| C21 | C22 | H21 | 105.8° | 109.5° |
| C23 | C22 | H20 | 105.8° | 109.4° |
| C23 | C22 | H21 | 105.8° | 109.4° |
| C22 | C23 | H22 | 109.5° | 109.5° |
| C22 | C23 | H23 | 109.5° | 109.5° |
| C22 | C23 | H24 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.4° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H16 | C20 | H18 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.5° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H22 | C23 | H23 | 109.5° | 109.5° |
| H22 | C23 | H24 | 109.5° | 109.5° |
| H23 | C23 | H24 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | C14 | 179.6° | 179.5° |
| C20 | C19 | C18 | C17 | 179.7° | 180.0° |
| C20 | C19 | C14 | N3 | 0.6° | 0.3° |
| C20 | C19 | C14 | C15 | 179.7° | 180.0° |
| C20 | C19 | C18 | H15 | 0.3° | 0.5° |
| C19 | C20 | H16 | H17 | 120.0° | 120.0° |
| C19 | C20 | H16 | H18 | 120.0° | 120.0° |
| C19 | C20 | H17 | H18 | 120.0° | 120.0° |
| C19 | C18 | C17 | H15 | 180.0° | 179.5° |
| C19 | C18 | C17 | C16 | 0.1° | 0.2° |
| C18 | C19 | C14 | N3 | 179.8° | 179.8° |
| C18 | C19 | C14 | C15 | 0.7° | 0.5° |
| C19 | C18 | C17 | H14 | 179.9° | 179.8° |
| C18 | C19 | C20 | H16 | 89.8° | 83.4° |
| C18 | C19 | C20 | H17 | 150.2° | 156.6° |
| C18 | C19 | C20 | H18 | 30.2° | 36.6° |
| C17 | C18 | C19 | C14 | 0.1° | 0.5° |
| C18 | C17 | C16 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.8° | 0.1° |
| C18 | C17 | C16 | H13 | 179.2° | 180.0° |
| CL2 | C4 | C5 | O2 | 0.5° | 0.0° |
| CL2 | C4 | C5 | C3 | 179.7° | 180.0° |
| CL2 | C4 | C5 | C6 | 179.5° | 179.8° |
| CL2 | C4 | C3 | C9 | 0.5° | 0.0° |
| CL2 | C4 | C3 | C2 | 179.8° | 180.0° |
| C19 | C14 | N3 | C15 | 179.2° | 179.7° |
| C19 | C14 | N3 | C12 | 72.5° | 61.2° |
| C19 | C14 | C15 | C16 | 1.3° | 0.2° |
| C19 | C14 | C15 | N4 | 179.5° | 179.8° |
| C19 | C14 | N3 | H12 | 107.5° | 118.7° |
| C14 | C19 | C18 | H15 | 180.0° | 180.0° |
| C14 | C19 | C20 | H16 | 89.8° | 97.1° |
| C14 | C19 | C20 | H17 | 30.2° | 22.9° |
| C14 | C19 | C20 | H18 | 150.2° | 142.9° |
| C8 | O2 | C5 | C4 | 143.6° | 180.0° |
| C8 | O2 | C5 | C6 | 37.4° | 0.2° |
| O2 | C8 | H5 | H6 | 120.0° | 120.0° |
| O2 | C8 | H5 | H7 | 120.0° | 120.0° |
| O2 | C8 | H6 | H7 | 120.0° | 120.0° |
| O2 | C5 | C4 | C6 | 179.0° | 179.8° |
| O2 | C5 | C4 | C3 | 179.8° | 180.0° |
| O2 | C5 | C6 | C1 | 179.9° | 179.7° |
| O2 | C5 | C6 | H1 | 0.1° | 0.2° |
| C5 | O2 | C8 | H5 | 180.0° | 60.0° |
| C5 | O2 | C8 | H6 | 60.0° | 179.9° |
| C5 | O2 | C8 | H7 | 60.0° | 60.0° |
| C17 | C16 | C15 | C14 | 1.4° | 0.1° |
| C17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | N4 | 179.4° | 179.9° |
| C16 | C17 | C18 | H15 | 179.9° | 179.7° |
| C4 | C5 | C6 | C1 | 1.1° | 0.5° |
| C5 | C4 | C3 | C9 | 179.3° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C6 | H1 | 178.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.8° | 0.2° |
| C5 | C6 | C1 | H1 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 1.2° | 0.5° |
| C5 | C6 | C1 | O1 | 179.5° | 179.7° |
| C4 | C3 | C9 | C2 | 179.8° | 180.0° |
| C4 | C3 | C9 | O3 | 80.9° | 90.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C4 | C3 | C2 | CL1 | 178.7° | 180.0° |
| C4 | C3 | C9 | H8 | 38.9° | 30.0° |
| C4 | C3 | C9 | H9 | 159.2° | 150.0° |
| C14 | N3 | C12 | N2 | 7.8° | 5.5° |
| C14 | N3 | C12 | H12 | 180.0° | 179.9° |
| N3 | C14 | C15 | C16 | 179.5° | 179.9° |
| C14 | N3 | C12 | N1 | 173.6° | 174.5° |
| N3 | C14 | C15 | N4 | 1.3° | 0.0° |
| C15 | C14 | N3 | C12 | 106.6° | 118.5° |
| C14 | C15 | C16 | N4 | 178.1° | 180.0° |
| C14 | C15 | N4 | C21 | 179.9° | 159.8° |
| C15 | C14 | N3 | H12 | 73.4° | 61.6° |
| C14 | C15 | C16 | H13 | 178.7° | 180.0° |
| C14 | C15 | N4 | H19 | 0.1° | 20.1° |
| C13 | N2 | C12 | N3 | 179.1° | 179.7° |
| N2 | C13 | C10 | H11 | 180.0° | 179.5° |
| C13 | N2 | C12 | N1 | 0.6° | 0.3° |
| N2 | C13 | C10 | O3 | 179.7° | 179.7° |
| N2 | C13 | C10 | C11 | 0.6° | 0.5° |
| N2 | C12 | N3 | N1 | 178.6° | 180.0° |
| C12 | N2 | C13 | C10 | 0.7° | 0.5° |
| N2 | C12 | N1 | C11 | 0.4° | 0.0° |
| C12 | N2 | C13 | H11 | 179.2° | 180.0° |
| N2 | C12 | N3 | H12 | 172.2° | 174.5° |
| C6 | C1 | C2 | C3 | 0.9° | 0.3° |
| C6 | C1 | C2 | O1 | 179.4° | 179.7° |
| C6 | C1 | C2 | CL1 | 179.0° | 179.8° |
| C6 | C1 | O1 | C7 | 0.5° | 0.3° |
| C3 | C9 | O3 | H8 | 119.9° | 120.0° |
| C3 | C9 | O3 | H9 | 119.9° | 120.0° |
| C3 | C9 | O3 | C10 | 152.5° | 180.0° |
| C9 | C3 | C2 | C1 | 179.2° | 179.9° |
| C9 | C3 | C2 | CL1 | 1.1° | 0.0° |
| C3 | C9 | H8 | H9 | 120.4° | 120.0° |
| O3 | C9 | C3 | C2 | 98.8° | 90.0° |
| C9 | O3 | C10 | C13 | 34.1° | 0.2° |
| C9 | O3 | C10 | C11 | 146.8° | 180.0° |
| O3 | C9 | H8 | H9 | 120.4° | 120.0° |
| C3 | C2 | C1 | CL1 | 178.1° | 179.9° |
| C3 | C2 | C1 | O1 | 179.7° | 180.0° |
| C2 | C3 | C9 | H8 | 141.3° | 150.0° |
| C2 | C3 | C9 | H9 | 21.1° | 30.0° |
| N3 | C12 | N1 | C11 | 178.9° | 180.0° |
| C16 | C15 | N4 | C21 | 2.1° | 20.2° |
| C15 | C16 | C17 | H14 | 179.2° | 179.9° |
| C16 | C15 | N4 | H19 | 178.0° | 159.9° |
| C13 | C10 | O3 | C11 | 179.0° | 179.7° |
| C13 | C10 | C11 | N1 | 0.4° | 0.3° |
| C13 | C10 | C11 | H10 | 179.6° | 179.8° |
| C12 | N1 | C11 | C10 | 0.3° | 0.0° |
| C12 | N1 | C11 | H10 | 179.7° | 179.9° |
| N1 | C12 | N3 | H12 | 6.4° | 5.6° |
| C15 | N4 | C21 | H19 | 180.0° | 179.9° |
| C15 | N4 | C21 | O4 | 0.1° | 4.5° |
| C15 | N4 | C21 | C22 | 176.0° | 175.5° |
| N4 | C15 | C16 | H13 | 0.6° | 0.1° |
| O3 | C10 | C11 | N1 | 179.5° | 180.0° |
| C10 | O3 | C9 | H8 | 32.6° | 60.0° |
| C10 | O3 | C9 | H9 | 87.6° | 60.0° |
| O3 | C10 | C11 | H10 | 0.5° | 0.0° |
| O3 | C10 | C13 | H11 | 0.3° | 0.3° |
| C10 | C11 | N1 | H10 | 180.0° | 180.0° |
| C11 | C10 | C13 | H11 | 179.3° | 180.0° |
| C2 | C1 | O1 | C7 | 179.8° | 180.0° |
| C2 | C1 | C6 | H1 | 178.8° | 179.9° |
| CL1 | C2 | C1 | O1 | 1.6° | 0.0° |
| O1 | C1 | C6 | H1 | 0.5° | 0.2° |
| C1 | O1 | C7 | H2 | 180.0° | 60.0° |
| C1 | O1 | C7 | H3 | 60.0° | 180.0° |
| C1 | O1 | C7 | H4 | 60.0° | 60.0° |
| O1 | C7 | H2 | H3 | 120.0° | 119.9° |
| O1 | C7 | H2 | H4 | 120.0° | 120.0° |
| O1 | C7 | H3 | H4 | 120.0° | 120.0° |
| N4 | C21 | O4 | C22 | 175.8° | 179.9° |
| N4 | C21 | C22 | C23 | 16.9° | 180.0° |
| N4 | C21 | C22 | H20 | 105.1° | 60.1° |
| N4 | C21 | C22 | H21 | 138.9° | 60.0° |
| O4 | C21 | C22 | C23 | 167.0° | 0.0° |
| O4 | C21 | N4 | H19 | 179.9° | 175.4° |
| O4 | C21 | C22 | H20 | 71.0° | 120.0° |
| O4 | C21 | C22 | H21 | 45.0° | 120.0° |
| C21 | C22 | C23 | H20 | 122.0° | 120.0° |
| C21 | C22 | C23 | H21 | 122.0° | 120.0° |
| C22 | C21 | N4 | H19 | 4.0° | 4.6° |
| C21 | C22 | H20 | H21 | 113.5° | 120.1° |
| C21 | C22 | C23 | H22 | 180.0° | 60.0° |
| C21 | C22 | C23 | H23 | 60.0° | 60.0° |
| C21 | C22 | C23 | H24 | 60.0° | 180.0° |
| C23 | C22 | H20 | H21 | 113.5° | 120.0° |
| C22 | C23 | H22 | H23 | 120.0° | 120.0° |
| C22 | C23 | H22 | H24 | 120.0° | 120.0° |
| C22 | C23 | H23 | H24 | 120.0° | 120.0° |
| H2 | C7 | H3 | H4 | 120.0° | 120.1° |
| H5 | C8 | H6 | H7 | 120.0° | 120.0° |
| H13 | C16 | C17 | H14 | 0.8° | 0.0° |
| H14 | C17 | C18 | H15 | 0.1° | 0.3° |
| H16 | C20 | H17 | H18 | 120.0° | 120.0° |
| H20 | C22 | C23 | H22 | 58.0° | 180.0° |
| H20 | C22 | C23 | H23 | 178.0° | 60.0° |
| H20 | C22 | C23 | H24 | 62.0° | 60.0° |
| H21 | C22 | C23 | H22 | 58.1° | 60.0° |
| H21 | C22 | C23 | H23 | 62.0° | 180.0° |
| H21 | C22 | C23 | H24 | 178.1° | 60.0° |
| H22 | C23 | H23 | H24 | 120.0° | 120.0° |
