XZU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.50Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C12 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C16 | sing | 1.47Å | 1.45Å | |
| C20 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C1 | sing | 1.48Å | 1.50Å | |
| C18 | C17 | sing | 1.54Å | 1.53Å | |
| C18 | C19 | sing | 1.54Å | 1.54Å | |
| C17 | C16 | sing | 1.54Å | 1.54Å | |
| C16 | C19 | sing | 1.54Å | 1.53Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.40Å | 1.41Å | |
| C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 121.0° | 120.3° |
| C11 | C10 | C9 | 119.7° | 120.1° |
| C10 | C11 | H6 | 119.5° | 119.8° |
| C11 | C10 | H9 | 120.1° | 120.0° |
| C11 | C12 | C13 | 114.6° | 119.9° |
| C11 | C12 | C20 | 119.3° | 120.2° |
| C12 | C11 | H6 | 119.5° | 119.9° |
| C10 | C9 | C8 | 120.4° | 119.8° |
| C10 | C9 | H8 | 119.8° | 120.1° |
| C9 | C10 | H9 | 120.2° | 119.9° |
| C13 | C14 | C15 | 61.2° | 60.0° |
| C14 | C13 | C12 | 120.8° | 117.5° |
| C14 | C13 | C15 | 59.8° | 60.0° |
| C13 | C14 | H2 | 119.8° | 117.5° |
| C13 | C14 | H3 | 119.8° | 117.5° |
| C14 | C13 | H10 | 113.1° | 117.5° |
| C14 | C15 | C13 | 59.1° | 60.0° |
| C14 | C15 | N2 | 113.5° | 117.5° |
| C15 | C14 | H2 | 119.8° | 117.5° |
| C15 | C14 | H3 | 119.8° | 117.5° |
| C14 | C15 | H15 | 118.2° | 117.5° |
| C12 | C13 | C15 | 126.9° | 117.6° |
| C13 | C12 | C20 | 126.1° | 120.0° |
| C12 | C13 | H10 | 113.2° | 115.5° |
| C13 | C15 | N2 | 114.7° | 117.5° |
| C15 | C13 | H10 | 112.6° | 117.5° |
| C13 | C15 | H15 | 117.7° | 117.5° |
| C12 | C20 | C8 | 120.1° | 119.8° |
| C12 | C20 | H23 | 119.9° | 120.1° |
| C9 | C8 | C20 | 119.4° | 119.7° |
| C9 | C8 | C1 | 115.7° | 120.2° |
| C8 | C9 | H8 | 119.8° | 120.1° |
| C15 | N2 | C16 | 119.2° | 111.0° |
| C15 | N2 | H12 | 107.0° | 111.0° |
| N2 | C15 | H15 | 119.4° | 115.6° |
| N2 | C16 | C17 | 112.9° | 113.6° |
| N2 | C16 | C19 | 116.3° | 113.6° |
| C16 | N2 | H12 | 107.0° | 111.0° |
| N2 | C16 | H16 | 114.2° | 112.8° |
| C20 | C8 | C1 | 124.9° | 120.1° |
| C8 | C20 | H23 | 120.0° | 120.1° |
| C8 | C1 | O1 | 121.7° | 120.0° |
| C8 | C1 | N1 | 114.4° | 120.0° |
| C17 | C18 | C19 | 84.6° | 87.1° |
| C18 | C17 | C16 | 84.7° | 87.1° |
| C18 | C17 | H17 | 115.3° | 113.6° |
| C18 | C17 | H18 | 115.3° | 113.7° |
| C17 | C18 | H19 | 115.3° | 113.6° |
| C17 | C18 | H20 | 115.3° | 113.6° |
| C18 | C19 | C16 | 84.8° | 87.1° |
| C19 | C18 | H19 | 115.3° | 113.6° |
| C19 | C18 | H20 | 115.3° | 113.6° |
| C18 | C19 | H21 | 115.2° | 113.6° |
| C18 | C19 | H22 | 115.3° | 113.6° |
| C17 | C16 | C19 | 84.6° | 87.1° |
| C17 | C16 | H16 | 112.7° | 113.7° |
| C16 | C17 | H17 | 115.3° | 113.6° |
| C16 | C17 | H18 | 115.3° | 113.6° |
| C19 | C16 | H16 | 112.8° | 113.6° |
| C16 | C19 | H21 | 115.3° | 113.6° |
| C16 | C19 | H22 | 115.2° | 113.6° |
| O1 | C1 | N1 | 123.1° | 120.0° |
| C1 | N1 | C2 | 126.7° | 120.0° |
| C1 | N1 | H11 | 116.7° | 120.0° |
| N1 | C2 | C7 | 116.1° | 120.0° |
| N1 | C2 | C3 | 123.2° | 120.1° |
| C2 | N1 | H11 | 116.6° | 120.0° |
| C2 | C7 | C6 | 119.5° | 119.9° |
| C7 | C2 | C3 | 120.7° | 119.9° |
| C2 | C7 | H7 | 120.2° | 120.1° |
| C7 | C6 | C5 | 119.9° | 120.1° |
| C7 | C6 | H5 | 120.1° | 119.9° |
| C6 | C7 | H7 | 120.3° | 120.1° |
| C2 | C3 | C4 | 119.4° | 119.9° |
| C2 | C3 | H14 | 120.3° | 120.1° |
| C6 | C5 | C4 | 120.6° | 120.1° |
| C6 | C5 | H4 | 119.7° | 119.9° |
| C5 | C6 | H5 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.1° |
| C3 | C4 | H1 | 120.1° | 119.9° |
| C4 | C3 | H14 | 120.3° | 120.1° |
| C5 | C4 | H1 | 120.1° | 120.0° |
| C4 | C5 | H4 | 119.7° | 119.9° |
| H2 | C14 | H3 | 109.5° | 115.6° |
| H17 | C17 | H18 | 109.5° | 112.8° |
| H19 | C18 | H20 | 109.5° | 112.9° |
| H21 | C19 | H22 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H6 | 180.0° | 179.6° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 179.1° | 180.0° |
| C10 | C11 | C12 | C20 | 0.8° | 0.1° |
| C11 | C10 | C9 | C8 | 0.2° | 0.1° |
| C11 | C10 | C9 | H8 | 179.8° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.1° |
| C11 | C12 | C13 | C14 | 92.0° | 8.7° |
| C11 | C12 | C13 | C20 | 179.9° | 179.9° |
| C11 | C12 | C13 | C15 | 165.4° | 60.0° |
| C11 | C12 | C20 | C8 | 0.8° | 0.1° |
| C12 | C11 | C10 | H9 | 179.7° | 180.0° |
| C11 | C12 | C13 | H10 | 46.9° | 154.2° |
| C11 | C12 | C20 | H23 | 179.2° | 180.0° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C10 | C9 | C8 | C20 | 0.1° | 0.1° |
| C10 | C9 | C8 | C1 | 178.9° | 180.0° |
| C9 | C10 | C11 | H6 | 179.7° | 179.7° |
| C13 | C14 | C15 | H2 | 109.8° | 107.6° |
| C13 | C14 | C15 | H3 | 109.8° | 107.5° |
| C14 | C13 | C12 | C15 | 73.4° | 68.7° |
| C14 | C13 | C12 | H10 | 138.9° | 145.6° |
| C14 | C13 | C15 | H10 | 104.4° | 107.4° |
| C14 | C13 | C12 | C20 | 88.1° | 171.4° |
| C13 | C14 | C15 | N2 | 105.7° | 107.5° |
| C13 | C14 | H2 | H3 | 144.1° | 145.8° |
| C13 | C14 | C15 | H15 | 107.1° | 107.5° |
| C14 | C15 | N2 | H15 | 146.7° | 145.7° |
| C14 | C15 | N2 | C16 | 143.4° | 136.4° |
| C15 | C14 | H2 | H3 | 144.1° | 145.6° |
| C14 | C15 | N2 | H12 | 95.2° | 99.7° |
| C12 | C13 | C15 | H10 | 147.9° | 145.1° |
| C12 | C13 | C15 | N2 | 148.7° | 145.0° |
| C13 | C12 | C20 | C8 | 179.1° | 180.0° |
| C12 | C13 | C14 | H2 | 132.7° | 145.0° |
| C12 | C13 | C14 | H3 | 7.8° | 0.1° |
| C13 | C12 | C11 | H6 | 0.9° | 0.4° |
| C12 | C13 | C15 | H15 | 0.2° | 0.0° |
| C13 | C12 | C20 | H23 | 0.9° | 0.1° |
| C15 | C13 | C12 | C20 | 14.7° | 119.9° |
| C13 | C15 | N2 | H15 | 148.0° | 145.7° |
| C13 | C15 | N2 | C16 | 151.2° | 155.0° |
| C13 | C15 | N2 | H12 | 29.8° | 31.0° |
| C12 | C20 | C8 | C9 | 0.4° | 0.1° |
| C12 | C20 | C8 | H23 | 180.0° | 179.9° |
| C12 | C20 | C8 | C1 | 179.3° | 180.0° |
| C20 | C12 | C11 | H6 | 179.2° | 179.7° |
| C20 | C12 | C13 | H10 | 133.0° | 25.9° |
| C9 | C8 | C20 | C1 | 178.9° | 180.0° |
| C9 | C8 | C1 | O1 | 36.6° | 180.0° |
| C9 | C8 | C1 | N1 | 133.6° | 0.0° |
| C8 | C9 | C10 | H9 | 179.8° | 180.0° |
| C9 | C8 | C20 | H23 | 179.6° | 180.0° |
| C15 | N2 | C16 | H12 | 121.4° | 123.9° |
| C15 | N2 | C16 | C17 | 176.7° | 107.5° |
| C15 | N2 | C16 | C19 | 81.3° | 155.0° |
| N2 | C15 | C14 | H2 | 4.0° | 0.0° |
| N2 | C15 | C14 | H3 | 144.5° | 145.0° |
| N2 | C15 | C13 | H10 | 0.8° | 0.0° |
| C15 | N2 | C16 | H16 | 52.7° | 23.8° |
| N2 | C16 | C17 | C18 | 82.3° | 140.0° |
| N2 | C16 | C19 | C18 | 79.0° | 140.0° |
| N2 | C16 | C17 | C19 | 116.3° | 114.6° |
| N2 | C16 | C17 | H16 | 131.2° | 130.8° |
| N2 | C16 | C19 | H16 | 134.7° | 130.8° |
| C16 | N2 | C15 | H15 | 3.2° | 9.3° |
| N2 | C16 | C17 | H17 | 33.2° | 105.4° |
| N2 | C16 | C17 | H18 | 162.2° | 25.4° |
| N2 | C16 | C19 | H21 | 165.5° | 25.5° |
| N2 | C16 | C19 | H22 | 36.5° | 105.4° |
| C20 | C8 | C1 | O1 | 144.5° | 0.0° |
| C20 | C8 | C1 | N1 | 45.3° | 180.0° |
| C20 | C8 | C9 | H8 | 179.9° | 180.0° |
| C8 | C1 | O1 | N1 | 169.4° | 180.0° |
| C8 | C1 | N1 | C2 | 121.3° | 174.7° |
| C1 | C8 | C9 | H8 | 1.1° | 0.0° |
| C8 | C1 | N1 | H11 | 58.7° | 5.3° |
| C1 | C8 | C20 | H23 | 0.7° | 0.1° |
| C17 | C18 | C19 | H19 | 115.5° | 114.6° |
| C17 | C18 | C19 | H20 | 115.5° | 114.6° |
| C18 | C17 | C16 | H17 | 115.5° | 114.6° |
| C18 | C17 | C16 | H18 | 115.5° | 114.6° |
| C17 | C18 | C19 | C16 | 34.0° | 25.4° |
| C18 | C17 | C16 | H16 | 146.4° | 89.2° |
| C18 | C17 | H17 | H18 | 131.9° | 131.3° |
| C17 | C18 | H19 | H20 | 131.9° | 131.3° |
| C17 | C18 | C19 | H21 | 81.5° | 89.1° |
| C17 | C18 | C19 | H22 | 149.5° | 140.0° |
| C18 | C19 | C16 | H21 | 115.5° | 114.5° |
| C18 | C19 | C16 | H22 | 115.5° | 114.6° |
| C18 | C19 | C16 | H16 | 146.3° | 89.2° |
| C19 | C18 | C17 | H17 | 149.3° | 140.0° |
| C19 | C18 | C17 | H18 | 81.6° | 89.1° |
| C19 | C18 | H19 | H20 | 131.9° | 131.2° |
| C18 | C19 | H21 | H22 | 131.8° | 131.3° |
| C17 | C16 | C19 | H16 | 112.4° | 114.6° |
| C17 | C16 | N2 | H12 | 61.9° | 16.5° |
| C16 | C17 | H17 | H18 | 131.8° | 131.2° |
| C16 | C17 | C18 | H19 | 149.3° | 89.1° |
| C16 | C17 | C18 | H20 | 81.6° | 140.0° |
| C17 | C16 | C19 | H21 | 81.6° | 89.1° |
| C17 | C16 | C19 | H22 | 149.4° | 140.0° |
| C19 | C16 | N2 | H12 | 157.3° | 81.1° |
| C19 | C16 | C17 | H17 | 149.4° | 140.0° |
| C19 | C16 | C17 | H18 | 81.5° | 89.2° |
| C16 | C19 | C18 | H19 | 149.4° | 89.1° |
| C16 | C19 | C18 | H20 | 81.5° | 140.0° |
| C16 | C19 | H21 | H22 | 131.8° | 131.3° |
| O1 | C1 | N1 | C2 | 48.8° | 5.3° |
| O1 | C1 | N1 | H11 | 131.2° | 174.7° |
| C1 | N1 | C2 | H11 | 180.0° | 180.0° |
| C1 | N1 | C2 | C7 | 141.7° | 146.8° |
| C1 | N1 | C2 | C3 | 34.5° | 33.5° |
| N1 | C2 | C7 | C3 | 176.3° | 179.8° |
| N1 | C2 | C7 | C6 | 179.4° | 179.9° |
| N1 | C2 | C3 | C4 | 179.1° | 179.7° |
| N1 | C2 | C7 | H7 | 0.6° | 0.2° |
| N1 | C2 | C3 | H14 | 0.9° | 0.0° |
| C2 | C7 | C6 | H7 | 180.0° | 179.8° |
| C2 | C7 | C6 | C5 | 1.5° | 0.1° |
| C7 | C2 | C3 | C4 | 3.0° | 0.5° |
| C2 | C7 | C6 | H5 | 178.5° | 180.0° |
| C7 | C2 | N1 | H11 | 38.2° | 33.2° |
| C7 | C2 | C3 | H14 | 177.0° | 179.8° |
| C6 | C7 | C2 | C3 | 3.0° | 0.2° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.0° | 0.1° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | H14 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 1.5° | 0.5° |
| C2 | C3 | C4 | H1 | 178.5° | 179.8° |
| C3 | C2 | C7 | H7 | 177.0° | 180.0° |
| C3 | C2 | N1 | H11 | 145.5° | 146.5° |
| C6 | C5 | C4 | C3 | 0.0° | 0.2° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | H7 | 178.5° | 179.7° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | H14 | 178.5° | 179.8° |
| H1 | C4 | C5 | H4 | 0.0° | 0.0° |
| H1 | C4 | C3 | H14 | 1.5° | 0.1° |
| H2 | C14 | C13 | H10 | 6.2° | 0.2° |
| H2 | C14 | C15 | H15 | 143.1° | 145.0° |
| H3 | C14 | C13 | H10 | 146.7° | 145.0° |
| H3 | C14 | C15 | H15 | 2.6° | 0.0° |
| H4 | C5 | C6 | H5 | 0.0° | 0.1° |
| H5 | C6 | C7 | H7 | 1.5° | 0.2° |
| H6 | C11 | C10 | H9 | 0.3° | 0.4° |
| H8 | C9 | C10 | H9 | 0.2° | 0.1° |
| H10 | C13 | C15 | H15 | 147.7° | 145.1° |
| H12 | N2 | C15 | H15 | 118.2° | 114.7° |
| H12 | N2 | C16 | H16 | 68.7° | 147.8° |
| H16 | C16 | C17 | H17 | 98.1° | 25.4° |
| H16 | C16 | C17 | H18 | 31.0° | 156.2° |
| H16 | C16 | C19 | H21 | 30.8° | 156.2° |
| H16 | C16 | C19 | H22 | 98.2° | 25.3° |
| H17 | C17 | C18 | H19 | 95.2° | 25.5° |
| H17 | C17 | C18 | H20 | 33.9° | 105.5° |
| H18 | C17 | C18 | H19 | 33.9° | 156.3° |
| H18 | C17 | C18 | H20 | 163.0° | 25.4° |
| H19 | C18 | C19 | H21 | 33.9° | 156.3° |
| H19 | C18 | C19 | H22 | 95.1° | 25.4° |
| H20 | C18 | C19 | H21 | 163.0° | 25.5° |
| H20 | C18 | C19 | H22 | 34.0° | 105.4° |
