GQL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | C10 | sing | 1.47Å | 1.39Å | |
| C2 | C3 | sing | 1.48Å | 1.39Å | Aromatic |
| C2 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N6 | sing | 1.31Å | 1.33Å | Aromatic |
| C7 | N8 | sing | 1.35Å | 1.33Å | |
| C7 | N6 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.33Å | |
| C9 | N8 | doub | 1.31Å | 1.33Å | |
| C10 | C11 | doub | 1.39Å | 1.54Å | |
| C11 | C13 | sing | 1.47Å | 1.53Å | |
| C11 | O12 | sing | 1.35Å | 1.23Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | O18 | sing | 1.43Å | 1.43Å | |
| O18 | C17 | sing | 1.36Å | 1.36Å | |
| C17 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | F26 | sing | 1.35Å | 1.35Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | F23 | sing | 1.35Å | 1.35Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C7 | 118.4° | 119.8° |
| C2 | C1 | C10 | 136.6° | 134.8° |
| C1 | C2 | C3 | 122.4° | 121.1° |
| C1 | C2 | C4 | 119.0° | 117.8° |
| C7 | C1 | C10 | 105.1° | 105.4° |
| C1 | C7 | N8 | 107.8° | 108.0° |
| C1 | C7 | N6 | 120.8° | 119.3° |
| C1 | C10 | C9 | 108.9° | 104.8° |
| C1 | C10 | C11 | 127.7° | 127.7° |
| C3 | C2 | C4 | 118.7° | 121.1° |
| C2 | C3 | C27 | 119.8° | 120.1° |
| C2 | C3 | C21 | 120.9° | 120.1° |
| C2 | C4 | C5 | 119.7° | 119.2° |
| C2 | C4 | H4 | 120.1° | 120.4° |
| C27 | C3 | C21 | 119.4° | 119.7° |
| C3 | C27 | C25 | 120.4° | 119.9° |
| C3 | C27 | H27 | 119.8° | 120.0° |
| C3 | C21 | C22 | 120.0° | 119.9° |
| C3 | C21 | H21 | 120.0° | 120.0° |
| C4 | C5 | N6 | 120.0° | 121.9° |
| C5 | C4 | H4 | 120.2° | 120.4° |
| C4 | C5 | H5 | 120.0° | 119.1° |
| C5 | N6 | C7 | 122.1° | 122.0° |
| N6 | C5 | H5 | 120.0° | 119.0° |
| N8 | C7 | N6 | 131.4° | 132.7° |
| C7 | N8 | C9 | 109.9° | 112.5° |
| C10 | C9 | N8 | 108.4° | 109.4° |
| C9 | C10 | C11 | 123.4° | 127.6° |
| C10 | C9 | H9 | 125.8° | 125.3° |
| N8 | C9 | H9 | 125.8° | 125.3° |
| C10 | C11 | C13 | 120.1° | 120.1° |
| C10 | C11 | O12 | 120.9° | 120.0° |
| C13 | C11 | O12 | 118.9° | 120.0° |
| C11 | C13 | C14 | 120.0° | 120.2° |
| C11 | C13 | C20 | 119.9° | 120.1° |
| C11 | O12 | HO12 | 109.5° | 117.0° |
| C14 | C13 | C20 | 120.2° | 119.7° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C13 | C20 | C17 | 120.0° | 119.8° |
| C13 | C20 | H20 | 120.0° | 120.1° |
| C14 | C15 | C16 | 119.9° | 120.2° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | H15 | 120.1° | 119.9° |
| C15 | C16 | C17 | 120.4° | 120.3° |
| C16 | C15 | H15 | 120.1° | 119.9° |
| C15 | C16 | H16 | 119.8° | 119.9° |
| C19 | O18 | C17 | 112.1° | 116.9° |
| O18 | C19 | H19 | 109.5° | 109.5° |
| O18 | C19 | H19A | 109.4° | 109.5° |
| O18 | C19 | H19B | 109.5° | 109.5° |
| O18 | C17 | C20 | 119.8° | 119.9° |
| O18 | C17 | C16 | 120.5° | 120.0° |
| C20 | C17 | C16 | 119.7° | 120.1° |
| C17 | C20 | H20 | 120.0° | 120.1° |
| C17 | C16 | H16 | 119.8° | 119.8° |
| C27 | C25 | F26 | 120.2° | 119.9° |
| C27 | C25 | C24 | 120.1° | 120.1° |
| C25 | C27 | H27 | 119.8° | 120.1° |
| F26 | C25 | C24 | 119.7° | 120.0° |
| C25 | C24 | C22 | 119.5° | 120.2° |
| C25 | C24 | H24 | 120.2° | 119.9° |
| C24 | C22 | F23 | 119.0° | 120.0° |
| C24 | C22 | C21 | 120.5° | 120.1° |
| C22 | C24 | H24 | 120.2° | 119.9° |
| F23 | C22 | C21 | 120.5° | 119.9° |
| C22 | C21 | H21 | 120.0° | 120.1° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.4° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C7 | C10 | 179.0° | 179.7° |
| C1 | C2 | C3 | C4 | 178.8° | 180.0° |
| C1 | C2 | C3 | C27 | 107.7° | 66.1° |
| C1 | C2 | C3 | C21 | 71.8° | 114.3° |
| C1 | C2 | C4 | C5 | 0.1° | 0.0° |
| C2 | C1 | C7 | N8 | 179.2° | 180.0° |
| C2 | C1 | C7 | N6 | 0.0° | 0.0° |
| C2 | C1 | C10 | C9 | 179.0° | 180.0° |
| C2 | C1 | C10 | C11 | 0.3° | 0.1° |
| C1 | C2 | C4 | H4 | 179.9° | 180.0° |
| C7 | C1 | C2 | C3 | 178.8° | 180.0° |
| C7 | C1 | C2 | C4 | 0.1° | 0.0° |
| C1 | C7 | N6 | C5 | 0.1° | 0.0° |
| C1 | C7 | N8 | N6 | 179.1° | 180.0° |
| C7 | C1 | C10 | C9 | 0.3° | 0.3° |
| C1 | C7 | N8 | C9 | 0.1° | 0.1° |
| C7 | C1 | C10 | C11 | 179.0° | 179.7° |
| C10 | C1 | C2 | C3 | 2.7° | 0.4° |
| C10 | C1 | C2 | C4 | 178.5° | 179.6° |
| C10 | C1 | C7 | N8 | 0.2° | 0.3° |
| C10 | C1 | C7 | N6 | 179.0° | 179.8° |
| C1 | C10 | C9 | C11 | 179.3° | 179.9° |
| C1 | C10 | C9 | N8 | 0.2° | 0.3° |
| C1 | C10 | C11 | C13 | 165.8° | 171.6° |
| C1 | C10 | C11 | O12 | 17.7° | 8.4° |
| C1 | C10 | C9 | H9 | 179.8° | 180.0° |
| C2 | C3 | C27 | C21 | 179.4° | 179.6° |
| C3 | C2 | C4 | C5 | 178.8° | 180.0° |
| C2 | C3 | C27 | C25 | 179.4° | 180.0° |
| C2 | C3 | C21 | C22 | 179.3° | 179.8° |
| C3 | C2 | C4 | H4 | 1.2° | 0.0° |
| C2 | C3 | C27 | H27 | 0.6° | 0.1° |
| C2 | C3 | C21 | H21 | 0.7° | 0.0° |
| C4 | C2 | C3 | C27 | 73.5° | 113.9° |
| C4 | C2 | C3 | C21 | 107.1° | 65.8° |
| C2 | C4 | C5 | H4 | 180.0° | 180.0° |
| C2 | C4 | C5 | N6 | 0.1° | 0.1° |
| C2 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | C27 | C25 | H27 | 180.0° | 179.9° |
| C3 | C27 | C25 | F26 | 179.9° | 180.0° |
| C3 | C27 | C25 | C24 | 0.1° | 0.0° |
| C27 | C3 | C21 | C22 | 0.2° | 0.6° |
| C27 | C3 | C21 | H21 | 179.9° | 179.7° |
| C21 | C3 | C27 | C25 | 0.0° | 0.3° |
| C3 | C21 | C22 | C24 | 0.3° | 0.6° |
| C3 | C21 | C22 | F23 | 178.1° | 179.7° |
| C3 | C21 | C22 | H21 | 180.0° | 179.7° |
| C21 | C3 | C27 | H27 | 180.0° | 179.7° |
| C4 | C5 | N6 | H5 | 180.0° | 179.9° |
| C4 | C5 | N6 | C7 | 0.0° | 0.0° |
| C5 | N6 | C7 | N8 | 178.9° | 180.0° |
| N6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C7 | N8 | C9 | C10 | 0.1° | 0.1° |
| C7 | N8 | C9 | H9 | 179.9° | 179.9° |
| N6 | C7 | N8 | C9 | 179.0° | 179.9° |
| C7 | N6 | C5 | H5 | 180.0° | 179.9° |
| C10 | C9 | N8 | H9 | 180.0° | 179.7° |
| C9 | C10 | C11 | C13 | 15.0° | 8.4° |
| C9 | C10 | C11 | O12 | 161.4° | 171.7° |
| N8 | C9 | C10 | C11 | 179.1° | 179.8° |
| C10 | C11 | C13 | O12 | 176.5° | 179.9° |
| C10 | C11 | C13 | C14 | 101.0° | 131.5° |
| C10 | C11 | C13 | C20 | 78.7° | 48.7° |
| C11 | C10 | C9 | H9 | 0.9° | 0.0° |
| C10 | C11 | O12 | HO12 | 143.7° | 180.0° |
| C11 | C13 | C14 | C20 | 179.6° | 179.8° |
| C11 | C13 | C14 | C15 | 179.6° | 180.0° |
| C11 | C13 | C20 | C17 | 179.6° | 180.0° |
| C11 | C13 | C14 | H14 | 0.5° | 0.0° |
| C11 | C13 | C20 | H20 | 0.3° | 0.1° |
| C13 | C11 | O12 | HO12 | 39.8° | 0.1° |
| O12 | C11 | C13 | C14 | 82.5° | 48.4° |
| O12 | C11 | C13 | C20 | 97.9° | 131.3° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C20 | C17 | 0.0° | 0.2° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| C14 | C13 | C20 | H20 | 180.0° | 179.7° |
| C20 | C13 | C14 | C15 | 0.1° | 0.3° |
| C13 | C20 | C17 | O18 | 178.5° | 179.9° |
| C13 | C20 | C17 | H20 | 180.0° | 179.9° |
| C13 | C20 | C17 | C16 | 0.0° | 0.1° |
| C20 | C13 | C14 | H14 | 179.9° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.3° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C15 | C16 | C17 | O18 | 178.6° | 179.7° |
| C15 | C16 | C17 | C20 | 0.1° | 0.4° |
| C15 | C16 | C17 | H16 | 180.0° | 179.6° |
| C16 | C15 | C14 | H14 | 179.8° | 179.9° |
| C19 | O18 | C17 | C20 | 90.7° | 180.0° |
| C19 | O18 | C17 | C16 | 90.7° | 0.0° |
| O18 | C19 | H19 | H19A | 120.0° | 120.0° |
| O18 | C19 | H19 | H19B | 120.0° | 120.0° |
| O18 | C19 | H19A | H19B | 120.0° | 120.0° |
| O18 | C17 | C20 | C16 | 178.5° | 180.0° |
| C17 | O18 | C19 | H19 | 104.0° | 60.0° |
| C17 | O18 | C19 | H19A | 16.0° | 60.0° |
| C17 | O18 | C19 | H19B | 136.0° | 180.0° |
| O18 | C17 | C20 | H20 | 1.5° | 0.0° |
| O18 | C17 | C16 | H16 | 1.4° | 0.0° |
| C20 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C16 | C15 | H15 | 179.9° | 179.7° |
| C16 | C17 | C20 | H20 | 180.0° | 180.0° |
| C27 | C25 | F26 | C24 | 179.9° | 180.0° |
| C27 | C25 | C24 | C22 | 0.0° | 0.0° |
| C27 | C25 | C24 | H24 | 180.0° | 180.0° |
| F26 | C25 | C24 | C22 | 180.0° | 179.9° |
| F26 | C25 | C27 | H27 | 0.0° | 0.1° |
| F26 | C25 | C24 | H24 | 0.0° | 0.1° |
| C25 | C24 | C22 | H24 | 180.0° | 180.0° |
| C25 | C24 | C22 | F23 | 178.3° | 180.0° |
| C25 | C24 | C22 | C21 | 0.1° | 0.2° |
| C24 | C25 | C27 | H27 | 179.9° | 180.0° |
| C24 | C22 | F23 | C21 | 178.4° | 179.7° |
| C24 | C22 | C21 | H21 | 179.8° | 179.7° |
| F23 | C22 | C24 | H24 | 1.8° | 0.0° |
| F23 | C22 | C21 | H21 | 1.9° | 0.0° |
| C21 | C22 | C24 | H24 | 179.8° | 179.8° |
| H4 | C4 | C5 | H5 | 0.0° | 0.1° |
| H14 | C14 | C15 | H15 | 0.2° | 0.1° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
