XU2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.45Å | |
| C7 | C3 | doub | 1.41Å | 1.32Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| O12 | C8 | doub | 1.22Å | 1.16Å | |
| C8 | N1 | sing | 1.35Å | 1.28Å | |
| C3 | C4 | sing | 1.47Å | 1.42Å | |
| N1 | C9 | sing | 1.38Å | 1.34Å | |
| C4 | C9 | doub | 1.40Å | 1.35Å | Aromatic |
| C4 | C12 | sing | 1.40Å | 1.33Å | Aromatic |
| N3 | C12 | sing | 1.39Å | 1.37Å | |
| N3 | C13 | sing | 1.40Å | 1.42Å | |
| C9 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| N2 | C10 | doub | 1.32Å | 1.30Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N4 | sing | 1.40Å | 1.43Å | |
| O38 | C19 | doub | 1.22Å | 1.28Å | |
| N4 | C19 | sing | 1.35Å | 1.45Å | |
| C19 | C20 | sing | 1.48Å | 1.50Å | |
| C20 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
| C20 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C1 | 117.2° | 120.7° |
| C5 | C6 | C7 | 123.4° | 119.6° |
| C5 | C6 | H1 | 118.3° | 120.2° |
| C6 | C5 | H2 | 121.4° | 119.7° |
| C5 | C1 | C2 | 118.1° | 120.6° |
| C1 | C5 | H2 | 121.4° | 119.6° |
| C5 | C1 | H3 | 121.0° | 119.7° |
| C6 | C7 | C8 | 122.7° | 121.6° |
| C6 | C7 | C3 | 120.1° | 119.6° |
| C7 | C6 | H1 | 118.3° | 120.2° |
| C1 | C2 | C3 | 123.3° | 119.6° |
| C2 | C1 | H3 | 121.0° | 119.7° |
| C1 | C2 | H4 | 118.4° | 120.2° |
| C8 | C7 | C3 | 117.1° | 118.8° |
| C7 | C8 | O12 | 127.0° | 119.8° |
| C7 | C8 | N1 | 124.0° | 120.5° |
| C7 | C3 | C2 | 117.8° | 119.9° |
| C7 | C3 | C4 | 117.1° | 118.3° |
| C2 | C3 | C4 | 125.1° | 121.8° |
| C3 | C2 | H4 | 118.3° | 120.2° |
| O12 | C8 | N1 | 109.0° | 119.7° |
| C8 | N1 | C9 | 120.2° | 122.4° |
| C8 | N1 | H5 | 119.9° | 118.8° |
| C3 | C4 | C9 | 123.2° | 119.5° |
| C3 | C4 | C12 | 123.2° | 121.0° |
| N1 | C9 | C4 | 118.4° | 120.6° |
| N1 | C9 | N2 | 113.8° | 119.8° |
| C9 | N1 | H5 | 119.9° | 118.8° |
| C9 | C4 | C12 | 113.4° | 119.5° |
| C4 | C9 | N2 | 127.8° | 119.7° |
| C4 | C12 | N3 | 117.0° | 121.0° |
| C4 | C12 | C11 | 121.7° | 118.0° |
| C12 | N3 | C13 | 120.5° | 120.0° |
| N3 | C12 | C11 | 121.1° | 121.0° |
| C12 | N3 | H8 | 119.7° | 120.0° |
| N3 | C13 | C18 | 113.0° | 120.0° |
| N3 | C13 | C14 | 129.4° | 120.0° |
| C13 | N3 | H8 | 119.8° | 119.9° |
| C9 | N2 | C10 | 115.6° | 122.1° |
| C12 | C11 | C10 | 119.4° | 119.1° |
| C12 | C11 | H7 | 120.3° | 120.4° |
| C18 | C13 | C14 | 117.6° | 120.0° |
| C13 | C18 | C17 | 124.2° | 120.0° |
| C13 | C18 | H11 | 117.9° | 120.0° |
| C13 | C14 | C15 | 118.7° | 120.0° |
| C13 | C14 | H9 | 120.6° | 120.0° |
| C18 | C17 | C16 | 118.5° | 120.0° |
| C17 | C18 | H11 | 117.9° | 120.1° |
| C18 | C17 | H12 | 120.8° | 119.9° |
| C14 | C15 | C16 | 121.3° | 120.0° |
| C15 | C14 | H9 | 120.7° | 120.1° |
| C14 | C15 | H10 | 119.3° | 120.0° |
| N2 | C10 | C11 | 122.1° | 121.6° |
| N2 | C10 | H6 | 119.0° | 119.2° |
| C17 | C16 | C15 | 119.6° | 120.0° |
| C17 | C16 | N4 | 111.9° | 120.0° |
| C16 | C17 | H12 | 120.7° | 120.0° |
| C11 | C10 | H6 | 119.0° | 119.2° |
| C10 | C11 | H7 | 120.3° | 120.5° |
| C15 | C16 | N4 | 128.5° | 120.0° |
| C16 | C15 | H10 | 119.3° | 120.0° |
| C16 | N4 | C19 | 132.0° | 120.0° |
| C16 | N4 | H13 | 113.9° | 120.0° |
| O38 | C19 | N4 | 135.7° | 119.9° |
| O38 | C19 | C20 | 119.8° | 120.1° |
| N4 | C19 | C20 | 104.1° | 120.0° |
| C19 | N4 | H13 | 114.0° | 120.0° |
| C19 | C20 | C21 | 120.8° | 120.1° |
| C19 | C20 | C25 | 118.0° | 120.2° |
| C21 | C20 | C25 | 120.8° | 119.7° |
| C20 | C21 | C22 | 121.5° | 119.9° |
| C20 | C21 | H14 | 119.3° | 120.0° |
| C20 | C25 | C24 | 117.0° | 119.8° |
| C20 | C25 | H18 | 121.5° | 120.1° |
| C21 | C22 | C23 | 116.4° | 120.2° |
| C22 | C21 | H14 | 119.2° | 120.1° |
| C21 | C22 | H15 | 121.8° | 119.9° |
| C25 | C24 | C23 | 121.2° | 120.2° |
| C25 | C24 | H17 | 119.4° | 119.9° |
| C24 | C25 | H18 | 121.5° | 120.1° |
| C22 | C23 | C24 | 123.0° | 120.3° |
| C23 | C22 | H15 | 121.8° | 119.9° |
| C22 | C23 | H16 | 118.5° | 119.9° |
| C24 | C23 | H16 | 118.5° | 119.8° |
| C23 | C24 | H17 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C1 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H1 | 180.0° | 180.0° |
| C6 | C5 | C1 | C2 | 2.0° | 0.0° |
| C5 | C6 | C7 | C8 | 178.1° | 180.0° |
| C5 | C6 | C7 | C3 | 0.2° | 0.0° |
| C6 | C5 | C1 | H3 | 178.0° | 180.0° |
| C1 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C1 | C2 | H3 | 180.0° | 180.0° |
| C5 | C1 | C2 | C3 | 3.8° | 0.1° |
| C1 | C5 | C6 | H1 | 179.7° | 180.0° |
| C5 | C1 | C2 | H4 | 176.2° | 179.9° |
| C6 | C7 | C8 | C3 | 178.0° | 180.0° |
| C6 | C7 | C3 | C2 | 1.8° | 0.0° |
| C6 | C7 | C8 | O12 | 0.6° | 0.0° |
| C6 | C7 | C8 | N1 | 179.4° | 179.8° |
| C6 | C7 | C3 | C4 | 179.9° | 180.0° |
| C7 | C6 | C5 | H2 | 179.7° | 180.0° |
| C1 | C2 | C3 | C7 | 3.7° | 0.1° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 178.4° | 180.0° |
| C2 | C1 | C5 | H2 | 178.0° | 180.0° |
| C8 | C7 | C3 | C2 | 179.8° | 179.9° |
| C7 | C8 | O12 | N1 | 179.9° | 179.7° |
| C8 | C7 | C3 | C4 | 2.0° | 0.0° |
| C7 | C8 | N1 | C9 | 0.9° | 0.6° |
| C8 | C7 | C6 | H1 | 1.9° | 0.0° |
| C7 | C8 | N1 | H5 | 179.1° | 179.8° |
| C7 | C3 | C2 | C4 | 178.0° | 179.9° |
| C3 | C7 | C8 | O12 | 177.3° | 180.0° |
| C3 | C7 | C8 | N1 | 2.6° | 0.2° |
| C7 | C3 | C4 | C9 | 0.1° | 0.0° |
| C7 | C3 | C4 | C12 | 174.2° | 179.9° |
| C3 | C7 | C6 | H1 | 179.8° | 180.0° |
| C7 | C3 | C2 | H4 | 176.3° | 179.9° |
| C2 | C3 | C4 | C9 | 178.1° | 179.9° |
| C2 | C3 | C4 | C12 | 3.8° | 0.0° |
| C3 | C2 | C1 | H3 | 176.2° | 179.9° |
| O12 | C8 | N1 | C9 | 179.0° | 179.7° |
| O12 | C8 | N1 | H5 | 1.0° | 0.1° |
| C8 | N1 | C9 | H5 | 180.0° | 179.7° |
| C8 | N1 | C9 | C4 | 1.2° | 0.6° |
| C8 | N1 | C9 | N2 | 178.6° | 179.7° |
| C3 | C4 | C9 | N1 | 1.7° | 0.3° |
| C3 | C4 | C9 | C12 | 174.8° | 179.9° |
| C3 | C4 | C12 | N3 | 7.5° | 0.0° |
| C3 | C4 | C9 | N2 | 178.1° | 180.0° |
| C3 | C4 | C12 | C11 | 176.7° | 180.0° |
| C4 | C3 | C2 | H4 | 1.6° | 0.0° |
| N1 | C9 | C4 | N2 | 179.8° | 179.7° |
| N1 | C9 | C4 | C12 | 176.5° | 179.8° |
| N1 | C9 | N2 | C10 | 176.1° | 179.8° |
| C9 | C4 | C12 | N3 | 177.7° | 179.9° |
| C9 | C4 | C12 | C11 | 1.9° | 0.1° |
| C4 | C9 | N2 | C10 | 3.7° | 0.1° |
| C4 | C9 | N1 | H5 | 178.8° | 179.7° |
| C4 | C12 | N3 | C11 | 175.8° | 180.0° |
| C4 | C12 | N3 | C13 | 135.8° | 87.0° |
| C12 | C4 | C9 | N2 | 3.3° | 0.1° |
| C4 | C12 | C11 | C10 | 1.1° | 0.1° |
| C4 | C12 | C11 | H7 | 178.9° | 179.9° |
| C4 | C12 | N3 | H8 | 44.3° | 93.1° |
| C12 | N3 | C13 | H8 | 180.0° | 179.9° |
| C12 | N3 | C13 | C18 | 124.7° | 174.9° |
| C12 | N3 | C13 | C14 | 53.2° | 5.3° |
| N3 | C12 | C11 | C10 | 176.8° | 179.9° |
| N3 | C12 | C11 | H7 | 3.2° | 0.1° |
| C13 | N3 | C12 | C11 | 40.1° | 93.0° |
| N3 | C13 | C18 | C14 | 178.1° | 179.8° |
| N3 | C13 | C18 | C17 | 177.1° | 180.0° |
| N3 | C13 | C14 | C15 | 177.9° | 180.0° |
| N3 | C13 | C14 | H9 | 2.1° | 0.0° |
| N3 | C13 | C18 | H11 | 2.9° | 0.0° |
| C9 | N2 | C10 | C11 | 2.5° | 0.1° |
| N2 | C9 | N1 | H5 | 1.4° | 0.0° |
| C9 | N2 | C10 | H6 | 177.5° | 180.0° |
| C12 | C11 | C10 | N2 | 1.5° | 0.1° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | H6 | 178.5° | 180.0° |
| C11 | C12 | N3 | H8 | 139.9° | 86.9° |
| C13 | C18 | C17 | H11 | 180.0° | 180.0° |
| C18 | C13 | C14 | C15 | 0.2° | 0.3° |
| C13 | C18 | C17 | C16 | 0.3° | 0.0° |
| C18 | C13 | N3 | H8 | 55.3° | 5.2° |
| C18 | C13 | C14 | H9 | 179.8° | 179.7° |
| C13 | C18 | C17 | H12 | 179.7° | 180.0° |
| C14 | C13 | C18 | C17 | 1.0° | 0.3° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 2.0° | 0.0° |
| C14 | C13 | N3 | H8 | 126.9° | 174.6° |
| C13 | C14 | C15 | H10 | 178.0° | 180.0° |
| C14 | C13 | C18 | H11 | 179.0° | 179.7° |
| C18 | C17 | C16 | H12 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.6° | 0.2° |
| C18 | C17 | C16 | N4 | 179.3° | 180.0° |
| C14 | C15 | C16 | C17 | 2.7° | 0.2° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C14 | C15 | C16 | N4 | 180.0° | 180.0° |
| N2 | C10 | C11 | H6 | 180.0° | 180.0° |
| N2 | C10 | C11 | H7 | 178.5° | 179.9° |
| C17 | C16 | C15 | N4 | 177.3° | 179.8° |
| C17 | C16 | N4 | C19 | 2.3° | 144.5° |
| C17 | C16 | C15 | H10 | 177.2° | 179.7° |
| C16 | C17 | C18 | H11 | 179.7° | 180.0° |
| C17 | C16 | N4 | H13 | 177.8° | 35.4° |
| C15 | C16 | N4 | C19 | 175.2° | 35.3° |
| C16 | C15 | C14 | H9 | 178.0° | 180.0° |
| C15 | C16 | C17 | H12 | 178.4° | 179.7° |
| C15 | C16 | N4 | H13 | 4.8° | 144.8° |
| C16 | N4 | C19 | O38 | 34.8° | 4.7° |
| C16 | N4 | C19 | H13 | 180.0° | 179.9° |
| C16 | N4 | C19 | C20 | 152.9° | 175.4° |
| N4 | C16 | C15 | H10 | 0.1° | 0.1° |
| N4 | C16 | C17 | H12 | 0.7° | 0.1° |
| O38 | C19 | N4 | C20 | 172.3° | 179.9° |
| O38 | C19 | C20 | C21 | 24.2° | 0.1° |
| O38 | C19 | C20 | C25 | 162.1° | 179.7° |
| O38 | C19 | N4 | H13 | 145.2° | 175.4° |
| N4 | C19 | C20 | C21 | 149.6° | 180.0° |
| N4 | C19 | C20 | C25 | 24.1° | 0.3° |
| C19 | C20 | C21 | C25 | 173.5° | 179.7° |
| C19 | C20 | C21 | C22 | 175.3° | 180.0° |
| C19 | C20 | C25 | C24 | 177.5° | 179.7° |
| C20 | C19 | N4 | H13 | 27.1° | 4.5° |
| C19 | C20 | C21 | H14 | 4.7° | 0.1° |
| C19 | C20 | C25 | H18 | 2.5° | 0.0° |
| C20 | C21 | C22 | H14 | 180.0° | 179.9° |
| C21 | C20 | C25 | C24 | 3.8° | 0.6° |
| C20 | C21 | C22 | C23 | 0.2° | 0.1° |
| C20 | C21 | C22 | H15 | 179.8° | 180.0° |
| C21 | C20 | C25 | H18 | 176.2° | 179.7° |
| C25 | C20 | C21 | C22 | 1.8° | 0.3° |
| C20 | C25 | C24 | H18 | 180.0° | 179.7° |
| C20 | C25 | C24 | C23 | 3.9° | 0.6° |
| C25 | C20 | C21 | H14 | 178.2° | 179.8° |
| C20 | C25 | C24 | H17 | 176.1° | 179.7° |
| C21 | C22 | C23 | H15 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.1° |
| C21 | C22 | C23 | H16 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 2.1° | 0.4° |
| C25 | C24 | C23 | H17 | 180.0° | 179.7° |
| C25 | C24 | C23 | H16 | 177.9° | 179.8° |
| C22 | C23 | C24 | H16 | 180.0° | 179.9° |
| C23 | C22 | C21 | H14 | 179.8° | 180.0° |
| C22 | C23 | C24 | H17 | 177.9° | 180.0° |
| C24 | C23 | C22 | H15 | 180.0° | 179.9° |
| C23 | C24 | C25 | H18 | 176.1° | 179.7° |
| H1 | C6 | C5 | H2 | 0.3° | 0.0° |
| H2 | C5 | C1 | H3 | 2.0° | 0.0° |
| H3 | C1 | C2 | H4 | 3.8° | 0.0° |
| H6 | C10 | C11 | H7 | 1.5° | 0.0° |
| H9 | C14 | C15 | H10 | 2.0° | 0.0° |
| H11 | C18 | C17 | H12 | 0.3° | 0.0° |
| H14 | C21 | C22 | H15 | 0.2° | 0.0° |
| H15 | C22 | C23 | H16 | 0.0° | 0.1° |
| H16 | C23 | C24 | H17 | 2.1° | 0.1° |
| H17 | C24 | C25 | H18 | 3.9° | 0.0° |
