XE9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C19 | sing | 1.47Å | 1.47Å | |
| N4 | C18 | sing | 1.47Å | 1.48Å | |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C20 | N3 | sing | 1.47Å | 1.46Å | |
| C17 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C16 | sing | 1.39Å | 1.37Å | |
| CL1 | C15 | sing | 1.74Å | 1.72Å | |
| C16 | C15 | doub | 1.40Å | 1.44Å | Aromatic |
| C16 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| N2 | C11 | doub | 1.34Å | 1.37Å | Aromatic |
| C14 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.42Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C4 | sing | 1.48Å | 1.49Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| N1 | H7 | sing | 1.01Å | 1.00Å | |
| N1 | H8 | sing | 1.01Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N4 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N4 | C18 | 108.6° | 110.9° |
| N4 | C19 | C20 | 107.2° | 109.4° |
| N4 | C19 | H20 | 110.0° | 109.5° |
| N4 | C19 | H21 | 110.0° | 109.5° |
| C19 | N4 | H19 | 109.7° | 111.0° |
| N4 | C18 | C17 | 113.5° | 109.4° |
| N4 | C18 | H17 | 108.4° | 109.5° |
| N4 | C18 | H16 | 108.5° | 109.5° |
| C18 | N4 | H19 | 109.7° | 111.0° |
| C19 | C20 | N3 | 111.6° | 109.4° |
| C19 | C20 | H23 | 108.9° | 109.5° |
| C19 | C20 | H22 | 108.9° | 109.5° |
| C20 | C19 | H20 | 110.0° | 109.5° |
| C20 | C19 | H21 | 110.0° | 109.5° |
| C18 | C17 | N3 | 116.7° | 109.3° |
| C18 | C17 | H14 | 107.6° | 109.5° |
| C18 | C17 | H15 | 107.6° | 109.5° |
| C17 | C18 | H17 | 108.4° | 109.5° |
| C17 | C18 | H16 | 108.4° | 109.4° |
| C20 | N3 | C17 | 120.5° | 110.9° |
| C20 | N3 | C16 | 123.0° | 111.0° |
| N3 | C20 | H23 | 108.9° | 109.5° |
| N3 | C20 | H22 | 108.9° | 109.5° |
| C17 | N3 | C16 | 116.2° | 111.0° |
| N3 | C17 | H14 | 107.6° | 109.5° |
| N3 | C17 | H15 | 107.6° | 109.5° |
| N3 | C16 | C15 | 126.1° | 119.2° |
| N3 | C16 | N2 | 113.8° | 119.2° |
| CL1 | C15 | C16 | 122.9° | 120.1° |
| CL1 | C15 | C14 | 116.9° | 120.1° |
| C15 | C16 | N2 | 119.9° | 121.6° |
| C16 | C15 | C14 | 120.2° | 119.8° |
| C16 | N2 | C11 | 119.8° | 121.3° |
| C15 | C14 | C10 | 119.7° | 118.3° |
| C15 | C14 | H13 | 120.1° | 120.9° |
| N2 | C11 | C10 | 121.5° | 119.8° |
| N2 | C11 | C12 | 120.0° | 120.8° |
| C14 | C10 | C11 | 118.8° | 119.2° |
| C14 | C10 | C9 | 121.2° | 121.1° |
| C10 | C14 | H13 | 120.1° | 120.8° |
| C10 | C11 | C12 | 118.5° | 119.4° |
| C11 | C10 | C9 | 120.0° | 119.7° |
| C11 | C12 | C13 | 120.3° | 120.1° |
| C11 | C12 | H11 | 119.9° | 120.0° |
| C10 | C9 | C8 | 121.4° | 119.5° |
| C10 | C9 | H10 | 119.3° | 120.3° |
| C12 | C13 | C8 | 122.2° | 120.9° |
| C12 | C13 | H12 | 118.9° | 119.5° |
| C13 | C12 | H11 | 119.9° | 119.9° |
| C9 | C8 | C13 | 117.6° | 120.4° |
| C9 | C8 | C4 | 121.7° | 119.8° |
| C8 | C9 | H10 | 119.3° | 120.3° |
| C13 | C8 | C4 | 120.7° | 119.8° |
| C8 | C13 | H12 | 118.9° | 119.6° |
| C8 | C4 | C3 | 121.7° | 120.1° |
| C8 | C4 | C5 | 120.7° | 120.1° |
| C3 | C4 | C5 | 117.6° | 119.7° |
| C4 | C3 | C2 | 121.0° | 119.9° |
| C4 | C3 | H3 | 119.5° | 120.1° |
| C4 | C5 | C6 | 121.8° | 119.9° |
| C4 | C5 | H4 | 119.1° | 120.1° |
| C3 | C2 | C1 | 120.3° | 120.1° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | H3 | 119.5° | 120.1° |
| C5 | C6 | C1 | 119.1° | 120.1° |
| C5 | C6 | C7 | 119.7° | 119.9° |
| C6 | C5 | H4 | 119.1° | 120.1° |
| C2 | C1 | C6 | 120.2° | 120.3° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C1 | C6 | C7 | 121.1° | 119.9° |
| C6 | C1 | H1 | 119.9° | 119.9° |
| C6 | C7 | N1 | 110.2° | 109.5° |
| C6 | C7 | H5 | 109.3° | 109.5° |
| C6 | C7 | H6 | 109.3° | 109.5° |
| C7 | N1 | H7 | 109.5° | 111.0° |
| C7 | N1 | H8 | 109.5° | 111.0° |
| N1 | C7 | H5 | 109.3° | 109.4° |
| N1 | C7 | H6 | 109.3° | 109.5° |
| H7 | N1 | H8 | 109.4° | 111.0° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H23 | C20 | H22 | 109.5° | 109.5° |
| H17 | C18 | H16 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N4 | C18 | H19 | 119.8° | 123.9° |
| N4 | C19 | C20 | H20 | 119.6° | 120.0° |
| N4 | C19 | C20 | H21 | 119.6° | 120.0° |
| C19 | N4 | C18 | C17 | 45.3° | 59.3° |
| N4 | C19 | C20 | N3 | 53.2° | 58.4° |
| N4 | C19 | C20 | H23 | 67.1° | 61.6° |
| N4 | C19 | C20 | H22 | 173.5° | 178.4° |
| C19 | N4 | C18 | H17 | 75.3° | 60.6° |
| C19 | N4 | C18 | H16 | 165.9° | 179.3° |
| N4 | C19 | H20 | H21 | 121.0° | 120.0° |
| C18 | N4 | C19 | C20 | 74.2° | 59.4° |
| N4 | C18 | C17 | H17 | 120.6° | 120.0° |
| N4 | C18 | C17 | H16 | 120.6° | 120.0° |
| N4 | C18 | C17 | N3 | 1.2° | 58.4° |
| N4 | C18 | C17 | H14 | 119.9° | 178.3° |
| N4 | C18 | C17 | H15 | 122.2° | 61.6° |
| N4 | C18 | H17 | H16 | 118.2° | 120.1° |
| C18 | N4 | C19 | H20 | 166.1° | 179.4° |
| C18 | N4 | C19 | H21 | 45.4° | 60.7° |
| C19 | C20 | N3 | H23 | 120.3° | 120.0° |
| C19 | C20 | N3 | H22 | 120.3° | 120.0° |
| C19 | C20 | N3 | C17 | 6.4° | 59.4° |
| C19 | C20 | N3 | C16 | 168.2° | 176.8° |
| C19 | C20 | H23 | H22 | 119.0° | 120.0° |
| C20 | C19 | H20 | H21 | 121.1° | 120.1° |
| C20 | C19 | N4 | H19 | 165.9° | 64.5° |
| C18 | C17 | N3 | C20 | 21.4° | 59.3° |
| C18 | C17 | N3 | H14 | 121.0° | 120.0° |
| C18 | C17 | N3 | H15 | 121.0° | 119.9° |
| C18 | C17 | N3 | C16 | 163.6° | 176.8° |
| C18 | C17 | H14 | H15 | 116.7° | 120.1° |
| C17 | C18 | H17 | H16 | 118.2° | 120.0° |
| C17 | C18 | N4 | H19 | 165.1° | 64.6° |
| C20 | N3 | C17 | C16 | 175.0° | 123.8° |
| C20 | N3 | C16 | C15 | 16.7° | 120.6° |
| C20 | N3 | C16 | N2 | 159.4° | 59.4° |
| C20 | N3 | C17 | H14 | 99.6° | 179.3° |
| C20 | N3 | C17 | H15 | 142.4° | 60.6° |
| N3 | C20 | H23 | H22 | 119.0° | 120.1° |
| N3 | C20 | C19 | H20 | 172.8° | 178.4° |
| N3 | C20 | C19 | H21 | 66.4° | 61.6° |
| C17 | N3 | C16 | C15 | 168.4° | 115.6° |
| C17 | N3 | C16 | N2 | 15.5° | 64.4° |
| N3 | C17 | H14 | H15 | 116.7° | 120.1° |
| C17 | N3 | C20 | H23 | 113.9° | 60.6° |
| C17 | N3 | C20 | H22 | 126.8° | 179.3° |
| N3 | C17 | C18 | H17 | 121.8° | 61.6° |
| N3 | C17 | C18 | H16 | 119.4° | 178.4° |
| N3 | C16 | C15 | CL1 | 3.0° | 0.0° |
| N3 | C16 | C15 | N2 | 175.8° | 179.9° |
| N3 | C16 | C15 | C14 | 178.3° | 180.0° |
| N3 | C16 | N2 | C11 | 178.9° | 180.0° |
| C16 | N3 | C17 | H14 | 75.4° | 56.9° |
| C16 | N3 | C17 | H15 | 42.5° | 63.2° |
| C16 | N3 | C20 | H23 | 71.5° | 63.2° |
| C16 | N3 | C20 | H22 | 47.9° | 56.8° |
| CL1 | C15 | C16 | C14 | 178.6° | 180.0° |
| CL1 | C15 | C16 | N2 | 178.9° | 179.9° |
| CL1 | C15 | C14 | C10 | 179.8° | 180.0° |
| CL1 | C15 | C14 | H13 | 0.3° | 0.1° |
| C15 | C16 | N2 | C11 | 2.6° | 0.1° |
| C16 | C15 | C14 | C10 | 1.1° | 0.0° |
| C16 | C15 | C14 | H13 | 179.0° | 179.9° |
| N2 | C16 | C15 | C14 | 2.5° | 0.1° |
| C16 | N2 | C11 | C10 | 1.4° | 0.0° |
| C16 | N2 | C11 | C12 | 179.6° | 179.7° |
| C15 | C14 | C10 | H13 | 180.0° | 179.9° |
| C15 | C14 | C10 | C11 | 0.1° | 0.1° |
| C15 | C14 | C10 | C9 | 179.9° | 180.0° |
| N2 | C11 | C10 | C14 | 0.0° | 0.1° |
| N2 | C11 | C10 | C12 | 179.0° | 179.7° |
| N2 | C11 | C10 | C9 | 179.8° | 180.0° |
| N2 | C11 | C12 | C13 | 179.5° | 180.0° |
| N2 | C11 | C12 | H11 | 0.5° | 0.1° |
| C14 | C10 | C11 | C9 | 179.8° | 179.9° |
| C14 | C10 | C11 | C12 | 179.0° | 179.8° |
| C14 | C10 | C9 | C8 | 179.5° | 180.0° |
| C14 | C10 | C9 | H10 | 0.5° | 0.1° |
| C10 | C11 | C12 | C13 | 1.6° | 0.3° |
| C11 | C10 | C9 | C8 | 0.3° | 0.1° |
| C10 | C11 | C12 | H11 | 178.4° | 179.8° |
| C11 | C10 | C14 | H13 | 179.8° | 180.0° |
| C11 | C10 | C9 | H10 | 179.7° | 180.0° |
| C12 | C11 | C10 | C9 | 0.8° | 0.3° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 1.8° | 0.0° |
| C11 | C12 | C13 | H12 | 178.2° | 180.0° |
| C10 | C9 | C8 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 0.4° | 0.2° |
| C10 | C9 | C8 | C4 | 179.7° | 180.0° |
| C9 | C10 | C14 | H13 | 0.0° | 0.1° |
| C12 | C13 | C8 | C9 | 1.2° | 0.2° |
| C12 | C13 | C8 | H12 | 180.0° | 180.0° |
| C12 | C13 | C8 | C4 | 179.6° | 180.0° |
| C9 | C8 | C13 | C4 | 179.3° | 179.8° |
| C9 | C8 | C4 | C3 | 28.9° | 0.3° |
| C9 | C8 | C4 | C5 | 152.1° | 179.5° |
| C9 | C8 | C13 | H12 | 178.8° | 179.8° |
| C13 | C8 | C4 | C3 | 150.3° | 180.0° |
| C13 | C8 | C4 | C5 | 28.7° | 0.3° |
| C8 | C13 | C12 | H11 | 178.2° | 179.9° |
| C13 | C8 | C9 | H10 | 179.6° | 179.8° |
| C8 | C4 | C3 | C5 | 179.0° | 179.8° |
| C8 | C4 | C3 | C2 | 179.5° | 179.7° |
| C8 | C4 | C5 | C6 | 179.1° | 179.7° |
| C8 | C4 | C5 | H4 | 0.9° | 0.3° |
| C4 | C8 | C13 | H12 | 0.5° | 0.0° |
| C8 | C4 | C3 | H3 | 0.5° | 0.2° |
| C4 | C8 | C9 | H10 | 0.3° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.1° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.4° | 0.1° |
| C5 | C6 | C1 | C7 | 179.6° | 179.9° |
| C5 | C6 | C7 | N1 | 72.0° | 90.0° |
| C5 | C6 | C7 | H5 | 48.2° | 30.0° |
| C5 | C6 | C7 | H6 | 167.9° | 150.0° |
| C5 | C6 | C1 | H1 | 179.6° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | C7 | 179.9° | 180.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C1 | C6 | C7 | N1 | 107.6° | 89.9° |
| C1 | C6 | C5 | H4 | 179.6° | 179.9° |
| C1 | C6 | C7 | H5 | 132.3° | 150.1° |
| C1 | C6 | C7 | H6 | 12.5° | 30.1° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C6 | C7 | N1 | H5 | 120.1° | 120.1° |
| C6 | C7 | N1 | H6 | 120.1° | 120.0° |
| C6 | C7 | N1 | H7 | 180.0° | 56.0° |
| C6 | C7 | N1 | H8 | 60.0° | 180.0° |
| C7 | C6 | C5 | H4 | 0.1° | 0.0° |
| C6 | C7 | H5 | H6 | 119.7° | 120.0° |
| C7 | C6 | C1 | H1 | 0.1° | 0.1° |
| C7 | N1 | H7 | H8 | 120.0° | 124.0° |
| N1 | C7 | H5 | H6 | 119.6° | 120.0° |
| H7 | N1 | C7 | H5 | 59.9° | 176.1° |
| H7 | N1 | C7 | H6 | 59.9° | 64.0° |
| H8 | N1 | C7 | H5 | 179.8° | 59.9° |
| H8 | N1 | C7 | H6 | 60.1° | 60.0° |
| H12 | C13 | C12 | H11 | 1.8° | 0.1° |
| H14 | C17 | C18 | H17 | 0.7° | 58.4° |
| H14 | C17 | C18 | H16 | 119.5° | 61.7° |
| H15 | C17 | C18 | H17 | 117.2° | 178.4° |
| H15 | C17 | C18 | H16 | 1.6° | 58.4° |
| H23 | C20 | C19 | H20 | 52.5° | 58.4° |
| H23 | C20 | C19 | H21 | 173.3° | 178.4° |
| H22 | C20 | C19 | H20 | 66.8° | 61.6° |
| H22 | C20 | C19 | H21 | 53.9° | 58.4° |
| H1 | C1 | C2 | H2 | 0.1° | 0.1° |
| H17 | C18 | N4 | H19 | 44.5° | 175.5° |
| H16 | C18 | N4 | H19 | 74.3° | 55.4° |
| H20 | C19 | N4 | H19 | 46.3° | 55.5° |
| H21 | C19 | N4 | H19 | 74.5° | 175.4° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
