XEI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | trip | 1.14Å | 1.14Å | |
| C2 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.55Å | |
| C5 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | O11 | sing | 1.36Å | 1.38Å | |
| C10 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| O11 | C12 | sing | 1.43Å | 1.46Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.41Å | 1.45Å | |
| C13 | C19 | doub | 1.36Å | 1.37Å | |
| C14 | O15 | doub | 1.22Å | 1.23Å | |
| C14 | N16 | sing | 1.35Å | 1.41Å | |
| N16 | C17 | sing | 1.36Å | 1.36Å | |
| C17 | C18 | doub | 1.35Å | 1.36Å | |
| C18 | C19 | sing | 1.40Å | 1.42Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C17 | H36 | sing | 1.08Å | 1.08Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C20 | H39 | sing | 1.08Å | 1.08Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.08Å | 1.08Å | |
| C7 | H24 | sing | 1.09Å | 1.10Å | |
| C7 | H25 | sing | 1.09Å | 1.10Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| C8 | H27 | sing | 1.09Å | 1.10Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å | |
| C8 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.09Å | 1.10Å | |
| C9 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| N16 | H35 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 177.9° | 179.9° |
| C2 | C3 | C4 | 119.5° | 120.1° |
| C2 | C3 | C21 | 121.3° | 120.1° |
| C4 | C3 | C21 | 119.1° | 119.8° |
| C3 | C4 | C5 | 123.9° | 120.0° |
| C3 | C4 | H23 | 118.0° | 120.0° |
| C3 | C21 | C20 | 118.6° | 119.9° |
| C3 | C21 | C22 | 121.2° | 120.0° |
| C4 | C5 | C6 | 121.8° | 120.0° |
| C4 | C5 | C10 | 115.8° | 120.1° |
| C5 | C4 | H23 | 118.1° | 120.1° |
| C6 | C5 | C10 | 122.4° | 120.0° |
| C5 | C6 | C7 | 114.0° | 109.5° |
| C5 | C6 | C8 | 110.3° | 109.5° |
| C5 | C6 | C9 | 111.7° | 109.4° |
| C5 | C10 | O11 | 116.1° | 119.9° |
| C5 | C10 | C20 | 121.5° | 120.2° |
| C7 | C6 | C8 | 105.1° | 109.5° |
| C7 | C6 | C9 | 105.3° | 109.5° |
| C6 | C7 | H24 | 109.5° | 109.4° |
| C6 | C7 | H25 | 109.5° | 109.5° |
| C6 | C7 | H26 | 109.5° | 109.5° |
| C8 | C6 | C9 | 110.2° | 109.4° |
| C6 | C8 | H27 | 109.5° | 109.5° |
| C6 | C8 | H28 | 109.5° | 109.5° |
| C6 | C8 | H29 | 109.5° | 109.5° |
| C6 | C9 | H31 | 109.5° | 109.5° |
| C6 | C9 | H32 | 109.5° | 109.5° |
| C6 | C9 | H30 | 109.4° | 109.5° |
| O11 | C10 | C20 | 122.4° | 119.9° |
| C10 | O11 | C12 | 118.0° | 117.0° |
| C10 | C20 | C21 | 121.1° | 120.0° |
| C10 | C20 | H39 | 119.5° | 120.0° |
| O11 | C12 | C13 | 109.7° | 109.5° |
| O11 | C12 | H34 | 109.4° | 109.5° |
| O11 | C12 | H33 | 109.4° | 109.5° |
| C12 | C13 | C14 | 115.0° | 120.3° |
| C12 | C13 | C19 | 126.2° | 120.4° |
| C13 | C12 | H34 | 109.4° | 109.4° |
| C13 | C12 | H33 | 109.4° | 109.5° |
| C14 | C13 | C19 | 118.8° | 119.3° |
| C13 | C14 | O15 | 124.6° | 120.0° |
| C13 | C14 | N16 | 115.3° | 120.0° |
| C13 | C19 | C18 | 122.9° | 119.3° |
| C13 | C19 | H38 | 118.5° | 120.4° |
| O15 | C14 | N16 | 120.1° | 120.0° |
| C14 | N16 | C17 | 124.5° | 120.7° |
| C14 | N16 | H35 | 117.7° | 119.6° |
| N16 | C17 | C18 | 120.2° | 120.7° |
| N16 | C17 | H36 | 119.9° | 119.6° |
| C17 | N16 | H35 | 117.8° | 119.7° |
| C17 | C18 | C19 | 118.3° | 119.9° |
| C18 | C17 | H36 | 119.9° | 119.7° |
| C17 | C18 | H37 | 120.9° | 120.0° |
| C19 | C18 | H37 | 120.8° | 120.1° |
| C18 | C19 | H38 | 118.5° | 120.3° |
| C20 | C21 | C22 | 120.2° | 120.0° |
| C21 | C20 | H39 | 119.4° | 119.9° |
| C21 | C22 | H40 | 109.5° | 109.4° |
| C21 | C22 | H41 | 109.5° | 109.5° |
| C21 | C22 | H42 | 109.5° | 109.5° |
| H40 | C22 | H41 | 109.5° | 109.5° |
| H40 | C22 | H42 | 109.5° | 109.4° |
| H41 | C22 | H42 | 109.5° | 109.5° |
| H24 | C7 | H25 | 109.4° | 109.5° |
| H24 | C7 | H26 | 109.5° | 109.5° |
| H25 | C7 | H26 | 109.5° | 109.5° |
| H27 | C8 | H28 | 109.4° | 109.5° |
| H27 | C8 | H29 | 109.5° | 109.4° |
| H28 | C8 | H29 | 109.5° | 109.4° |
| H31 | C9 | H32 | 109.4° | 109.5° |
| H31 | C9 | H30 | 109.5° | 109.5° |
| H32 | C9 | H30 | 109.5° | 109.4° |
| H34 | C12 | H33 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C4 | 148.9° | 91.4° |
| N1 | C2 | C3 | C21 | 29.9° | 88.7° |
| C2 | C3 | C4 | C21 | 178.8° | 179.9° |
| C2 | C3 | C4 | C5 | 179.6° | 179.7° |
| C2 | C3 | C21 | C20 | 178.3° | 180.0° |
| C2 | C3 | C21 | C22 | 0.6° | 0.1° |
| C2 | C3 | C4 | H23 | 0.4° | 0.1° |
| C3 | C4 | C5 | H23 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 179.2° | 180.0° |
| C3 | C4 | C5 | C10 | 0.7° | 0.5° |
| C4 | C3 | C21 | C20 | 0.5° | 0.1° |
| C4 | C3 | C21 | C22 | 179.4° | 180.0° |
| C21 | C3 | C4 | C5 | 0.8° | 0.2° |
| C3 | C21 | C20 | C10 | 1.8° | 0.1° |
| C3 | C21 | C20 | C22 | 179.0° | 179.9° |
| C3 | C21 | C20 | H39 | 178.2° | 180.0° |
| C3 | C21 | C22 | H40 | 90.5° | 90.1° |
| C3 | C21 | C22 | H41 | 149.4° | 29.9° |
| C3 | C21 | C22 | H42 | 29.5° | 150.0° |
| C21 | C3 | C4 | H23 | 179.2° | 180.0° |
| C4 | C5 | C6 | C10 | 178.4° | 179.6° |
| C4 | C5 | C6 | C7 | 10.2° | 0.0° |
| C4 | C5 | C6 | C8 | 107.7° | 120.0° |
| C4 | C5 | C6 | C9 | 129.4° | 120.0° |
| C4 | C5 | C10 | O11 | 178.3° | 179.8° |
| C4 | C5 | C10 | C20 | 0.6° | 0.5° |
| C5 | C6 | C7 | C8 | 120.8° | 120.1° |
| C5 | C6 | C7 | C9 | 122.8° | 120.0° |
| C5 | C6 | C8 | C9 | 123.8° | 120.0° |
| C6 | C5 | C10 | O11 | 3.2° | 0.2° |
| C6 | C5 | C10 | C20 | 177.9° | 180.0° |
| C6 | C5 | C4 | H23 | 0.8° | 0.2° |
| C5 | C6 | C7 | H24 | 180.0° | 60.0° |
| C5 | C6 | C7 | H25 | 60.0° | 180.0° |
| C5 | C6 | C7 | H26 | 60.0° | 60.0° |
| C5 | C6 | C8 | H27 | 180.0° | 59.9° |
| C5 | C6 | C8 | H28 | 60.0° | 180.0° |
| C5 | C6 | C8 | H29 | 60.0° | 60.0° |
| C5 | C6 | C9 | H31 | 180.0° | 60.0° |
| C5 | C6 | C9 | H32 | 60.0° | 180.0° |
| C5 | C6 | C9 | H30 | 60.0° | 60.0° |
| C10 | C5 | C6 | C7 | 171.5° | 179.5° |
| C10 | C5 | C6 | C8 | 70.7° | 60.4° |
| C10 | C5 | C6 | C9 | 52.3° | 59.6° |
| C5 | C10 | O11 | C20 | 178.9° | 179.8° |
| C5 | C10 | O11 | C12 | 176.7° | 179.7° |
| C5 | C10 | C20 | C21 | 1.9° | 0.2° |
| C5 | C10 | C20 | H39 | 178.1° | 179.7° |
| C10 | C5 | C4 | H23 | 179.3° | 179.7° |
| C7 | C6 | C8 | C9 | 113.0° | 120.0° |
| C6 | C7 | H24 | H25 | 120.0° | 120.0° |
| C6 | C7 | H24 | H26 | 120.0° | 120.0° |
| C6 | C7 | H25 | H26 | 120.0° | 120.0° |
| C7 | C6 | C8 | H27 | 56.7° | 180.0° |
| C7 | C6 | C8 | H28 | 63.2° | 59.9° |
| C7 | C6 | C8 | H29 | 176.8° | 60.0° |
| C7 | C6 | C9 | H31 | 55.8° | 60.0° |
| C7 | C6 | C9 | H32 | 175.8° | 60.0° |
| C7 | C6 | C9 | H30 | 64.2° | 180.0° |
| C8 | C6 | C7 | H24 | 59.2° | 60.0° |
| C8 | C6 | C7 | H25 | 179.2° | 60.0° |
| C8 | C6 | C7 | H26 | 60.8° | 180.0° |
| C6 | C8 | H27 | H28 | 120.0° | 120.1° |
| C6 | C8 | H27 | H29 | 120.0° | 120.0° |
| C6 | C8 | H28 | H29 | 120.0° | 120.0° |
| C8 | C6 | C9 | H31 | 57.0° | 180.0° |
| C8 | C6 | C9 | H32 | 63.0° | 60.0° |
| C8 | C6 | C9 | H30 | 177.0° | 60.0° |
| C9 | C6 | C7 | H24 | 57.2° | 180.0° |
| C9 | C6 | C7 | H25 | 62.8° | 60.0° |
| C9 | C6 | C7 | H26 | 177.2° | 60.0° |
| C9 | C6 | C8 | H27 | 56.2° | 60.0° |
| C9 | C6 | C8 | H28 | 176.2° | 60.1° |
| C9 | C6 | C8 | H29 | 63.8° | 180.0° |
| C6 | C9 | H31 | H32 | 120.0° | 120.0° |
| C6 | C9 | H31 | H30 | 120.0° | 120.0° |
| C6 | C9 | H32 | H30 | 120.0° | 120.0° |
| C10 | O11 | C12 | C13 | 164.0° | 180.0° |
| O11 | C10 | C20 | C21 | 177.0° | 180.0° |
| O11 | C10 | C20 | H39 | 3.0° | 0.0° |
| C10 | O11 | C12 | H34 | 76.0° | 60.0° |
| C10 | O11 | C12 | H33 | 43.9° | 60.0° |
| C20 | C10 | O11 | C12 | 2.2° | 0.0° |
| C10 | C20 | C21 | H39 | 180.0° | 179.9° |
| C10 | C20 | C21 | C22 | 179.3° | 180.0° |
| O11 | C12 | C13 | H34 | 120.0° | 120.0° |
| O11 | C12 | C13 | H33 | 120.0° | 120.1° |
| O11 | C12 | C13 | C14 | 123.8° | 180.0° |
| O11 | C12 | C13 | C19 | 57.7° | 0.2° |
| O11 | C12 | H34 | H33 | 119.9° | 120.0° |
| C12 | C13 | C14 | C19 | 178.6° | 179.8° |
| C12 | C13 | C14 | O15 | 0.0° | 0.2° |
| C12 | C13 | C14 | N16 | 179.2° | 179.8° |
| C12 | C13 | C19 | C18 | 179.0° | 179.8° |
| C12 | C13 | C19 | H38 | 1.0° | 0.2° |
| C13 | C12 | H34 | H33 | 119.9° | 120.0° |
| C13 | C14 | O15 | N16 | 179.2° | 179.9° |
| C13 | C14 | N16 | C17 | 0.5° | 0.0° |
| C14 | C13 | C19 | C18 | 0.6° | 0.0° |
| C14 | C13 | C19 | H38 | 179.4° | 180.0° |
| C14 | C13 | C12 | H34 | 3.8° | 60.0° |
| C14 | C13 | C12 | H33 | 116.2° | 59.9° |
| C13 | C14 | N16 | H35 | 179.5° | 180.0° |
| C19 | C13 | C14 | O15 | 178.6° | 180.0° |
| C19 | C13 | C14 | N16 | 0.6° | 0.0° |
| C13 | C19 | C18 | C17 | 0.5° | 0.0° |
| C13 | C19 | C18 | H38 | 180.0° | 179.9° |
| C13 | C19 | C18 | H37 | 179.5° | 180.0° |
| C19 | C13 | C12 | H34 | 177.8° | 119.8° |
| C19 | C13 | C12 | H33 | 62.3° | 120.3° |
| O15 | C14 | N16 | C17 | 179.8° | 179.9° |
| O15 | C14 | N16 | H35 | 0.3° | 0.0° |
| C14 | N16 | C17 | H35 | 180.0° | 180.0° |
| C14 | N16 | C17 | C18 | 1.7° | 0.1° |
| C14 | N16 | C17 | H36 | 178.3° | 180.0° |
| N16 | C17 | C18 | H36 | 180.0° | 179.9° |
| N16 | C17 | C18 | C19 | 1.6° | 0.1° |
| N16 | C17 | C18 | H37 | 178.4° | 179.9° |
| C17 | C18 | C19 | H37 | 180.0° | 180.0° |
| C17 | C18 | C19 | H38 | 179.5° | 179.9° |
| C18 | C17 | N16 | H35 | 178.3° | 180.0° |
| C19 | C18 | C17 | H36 | 178.4° | 180.0° |
| C20 | C21 | C22 | H40 | 90.5° | 90.0° |
| C20 | C21 | C22 | H41 | 29.5° | 150.0° |
| C20 | C21 | C22 | H42 | 149.5° | 29.9° |
| C22 | C21 | C20 | H39 | 0.7° | 0.1° |
| C21 | C22 | H40 | H41 | 120.0° | 120.0° |
| C21 | C22 | H40 | H42 | 120.0° | 119.9° |
| C21 | C22 | H41 | H42 | 120.0° | 120.0° |
| H36 | C17 | C18 | H37 | 1.6° | 0.0° |
| H36 | C17 | N16 | H35 | 1.7° | 0.0° |
| H37 | C18 | C19 | H38 | 0.5° | 0.1° |
| H40 | C22 | H41 | H42 | 120.0° | 120.0° |
| H24 | C7 | H25 | H26 | 120.0° | 120.0° |
| H27 | C8 | H28 | H29 | 120.0° | 119.9° |
| H31 | C9 | H32 | H30 | 120.0° | 120.0° |
