XGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | doub | 1.35Å | 1.33Å | |
| C9 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.51Å | |
| C14 | O15 | sing | 1.35Å | 1.26Å | |
| C14 | O16 | doub | 1.22Å | 1.25Å | |
| C13 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O15 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 119.5° | 119.9° |
| O1 | C2 | C5 | 121.0° | 119.8° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C3 | C2 | C5 | 119.6° | 120.3° |
| C2 | C3 | H3 | 120.0° | 119.9° |
| C3 | C4 | C7 | 121.3° | 119.9° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | H4 | 119.3° | 120.0° |
| C2 | C5 | C6 | 120.0° | 120.1° |
| C2 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | C7 | 121.2° | 119.9° |
| C5 | C6 | H6 | 119.4° | 120.1° |
| C6 | C5 | H5 | 120.0° | 119.9° |
| C6 | C7 | C8 | 120.7° | 120.1° |
| C6 | C7 | C4 | 117.9° | 119.8° |
| C7 | C6 | H6 | 119.4° | 120.0° |
| C7 | C8 | C9 | 131.0° | 120.0° |
| C8 | C7 | C4 | 121.4° | 120.1° |
| C7 | C8 | H8 | 114.5° | 120.0° |
| C8 | C9 | C10 | 136.9° | 120.0° |
| C8 | C9 | H9 | 111.5° | 120.0° |
| C9 | C8 | H8 | 114.5° | 120.0° |
| C9 | C10 | C11 | 117.9° | 120.0° |
| C9 | C10 | C18 | 124.3° | 120.0° |
| C10 | C9 | H9 | 111.5° | 120.0° |
| C10 | C11 | C12 | 121.3° | 120.0° |
| C11 | C10 | C18 | 117.6° | 120.0° |
| C10 | C11 | H11 | 119.3° | 120.1° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C12 | C11 | H11 | 119.3° | 120.0° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C12 | C13 | C17 | 118.4° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C13 | C14 | O15 | 117.1° | 120.0° |
| C13 | C14 | O16 | 118.2° | 120.0° |
| C14 | C13 | C17 | 121.1° | 120.0° |
| O15 | C14 | O16 | 124.6° | 120.0° |
| C14 | O15 | H2 | 109.5° | 117.0° |
| C13 | C17 | C18 | 120.6° | 120.0° |
| C13 | C17 | H17 | 119.7° | 120.0° |
| C17 | C18 | C10 | 121.2° | 120.0° |
| C17 | C18 | H18 | 119.4° | 120.0° |
| C18 | C17 | H17 | 119.7° | 120.0° |
| C7 | C4 | H4 | 119.3° | 120.1° |
| C10 | C18 | H18 | 119.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C5 | 178.9° | 180.0° |
| O1 | C2 | C3 | C4 | 178.9° | 180.0° |
| O1 | C2 | C5 | C6 | 178.8° | 180.0° |
| O1 | C2 | C3 | H3 | 1.1° | 0.3° |
| O1 | C2 | C5 | H5 | 1.2° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C3 | C2 | C5 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | C7 | 0.0° | 0.3° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C3 | C2 | C5 | H5 | 179.9° | 180.0° |
| C3 | C2 | O1 | H1 | 180.0° | 90.0° |
| C4 | C3 | C2 | C5 | 0.0° | 0.0° |
| C3 | C4 | C7 | C6 | 0.0° | 0.5° |
| C3 | C4 | C7 | C8 | 177.5° | 179.9° |
| C3 | C4 | C7 | H4 | 180.0° | 180.0° |
| C2 | C5 | C6 | H5 | 180.0° | 180.0° |
| C2 | C5 | C6 | C7 | 0.1° | 0.3° |
| C5 | C2 | C3 | H3 | 180.0° | 179.7° |
| C2 | C5 | C6 | H6 | 179.9° | 179.7° |
| C5 | C2 | O1 | H1 | 1.1° | 90.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 177.5° | 180.0° |
| C5 | C6 | C7 | C4 | 0.1° | 0.5° |
| C6 | C7 | C8 | C4 | 177.4° | 179.4° |
| C6 | C7 | C8 | C9 | 172.2° | 141.9° |
| C6 | C7 | C4 | H4 | 180.0° | 179.4° |
| C6 | C7 | C8 | H8 | 7.9° | 38.1° |
| C7 | C6 | C5 | H5 | 179.9° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 6.1° | 9.0° |
| C7 | C8 | C9 | H9 | 173.9° | 170.7° |
| C8 | C7 | C4 | H4 | 2.5° | 0.0° |
| C8 | C7 | C6 | H6 | 2.5° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 145.2° | 38.6° |
| C9 | C8 | C7 | C4 | 10.5° | 38.7° |
| C8 | C9 | C10 | C18 | 39.5° | 141.4° |
| C9 | C10 | C11 | C18 | 175.6° | 180.0° |
| C9 | C10 | C11 | C12 | 175.6° | 180.0° |
| C9 | C10 | C18 | C17 | 175.3° | 179.5° |
| C10 | C9 | C8 | H8 | 173.9° | 170.9° |
| C9 | C10 | C11 | H11 | 4.4° | 0.3° |
| C9 | C10 | C18 | H18 | 4.7° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C11 | C10 | C18 | C17 | 0.0° | 0.5° |
| C11 | C10 | C9 | H9 | 34.8° | 141.6° |
| C11 | C10 | C18 | H18 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 177.6° | 180.0° |
| C11 | C12 | C13 | C17 | 0.2° | 0.1° |
| C12 | C11 | C10 | C18 | 0.0° | 0.0° |
| C12 | C13 | C14 | C17 | 177.7° | 180.0° |
| C12 | C13 | C14 | O15 | 1.7° | 0.1° |
| C12 | C13 | C14 | O16 | 178.1° | 180.0° |
| C12 | C13 | C17 | C18 | 0.2° | 0.5° |
| C13 | C12 | C11 | H11 | 179.9° | 179.9° |
| C12 | C13 | C17 | H17 | 179.8° | 180.0° |
| C13 | C14 | O15 | O16 | 179.7° | 179.9° |
| C14 | C13 | C17 | C18 | 177.6° | 179.5° |
| C14 | C13 | C17 | H17 | 2.4° | 0.0° |
| C14 | C13 | C12 | H12 | 2.4° | 0.1° |
| C13 | C14 | O15 | H2 | 179.7° | 180.0° |
| O15 | C14 | C13 | C17 | 176.1° | 180.0° |
| O16 | C14 | C13 | C17 | 4.2° | 0.1° |
| O16 | C14 | O15 | H2 | 0.0° | 0.1° |
| C13 | C17 | C18 | H17 | 180.0° | 179.5° |
| C13 | C17 | C18 | C10 | 0.1° | 0.8° |
| C13 | C17 | C18 | H18 | 179.9° | 179.8° |
| C17 | C13 | C12 | H12 | 179.8° | 180.0° |
| C17 | C18 | C10 | H18 | 180.0° | 179.5° |
| C7 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C7 | C6 | H6 | 180.0° | 179.5° |
| C4 | C7 | C8 | H8 | 169.5° | 141.3° |
| C18 | C10 | C9 | H9 | 140.5° | 38.4° |
| C18 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C18 | C17 | H17 | 179.9° | 179.8° |
| H9 | C9 | C8 | H8 | 6.1° | 9.3° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H6 | C6 | C5 | H5 | 0.1° | 0.3° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H18 | C18 | C17 | H17 | 0.1° | 0.3° |
