UUQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C25 | doub | 1.22Å | 1.23Å | |
| F31 | C29 | sing | 1.40Å | 1.33Å | |
| C27 | C25 | sing | 1.41Å | 1.39Å | |
| C27 | C28 | doub | 1.35Å | 1.39Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.36Å | 1.39Å | Aromatic |
| C25 | N12 | sing | 1.35Å | 1.39Å | |
| F30 | C29 | sing | 1.40Å | 1.33Å | |
| C9 | C10 | sing | 1.36Å | 1.40Å | Aromatic |
| C7 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C29 | C28 | sing | 1.51Å | 1.54Å | |
| C29 | F32 | sing | 1.40Å | 1.33Å | |
| C28 | N23 | sing | 1.37Å | 1.38Å | |
| C21 | C16 | sing | 1.51Å | 1.54Å | |
| C10 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| N12 | C3 | sing | 1.39Å | 1.40Å | |
| N12 | C22 | sing | 1.35Å | 1.38Å | |
| C5 | C6 | sing | 1.46Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| N23 | C22 | sing | 1.35Å | 1.37Å | |
| C22 | O24 | doub | 1.22Å | 1.22Å | |
| C6 | C11 | sing | 1.43Å | 1.43Å | |
| C6 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | N14 | trip | 1.14Å | 1.13Å | |
| C1 | O13 | sing | 1.36Å | 1.40Å | |
| O13 | C15 | sing | 1.36Å | 1.39Å | |
| C15 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| N23 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C25 | C27 | 119.8° | 120.3° |
| O26 | C25 | N12 | 119.8° | 120.3° |
| F31 | C29 | F30 | 109.0° | 109.4° |
| F31 | C29 | C28 | 113.5° | 109.5° |
| F31 | C29 | F32 | 108.9° | 109.5° |
| C25 | C27 | C28 | 119.7° | 119.1° |
| C27 | C25 | N12 | 120.4° | 119.4° |
| C25 | C27 | H13 | 120.1° | 120.5° |
| C27 | C28 | C29 | 123.7° | 120.1° |
| C27 | C28 | N23 | 119.1° | 119.7° |
| C28 | C27 | H13 | 120.1° | 120.4° |
| C9 | C8 | C7 | 118.7° | 120.9° |
| C8 | C9 | C10 | 120.9° | 120.9° |
| C9 | C8 | H2 | 120.7° | 119.5° |
| C8 | C9 | H12 | 119.6° | 119.5° |
| C8 | C7 | C4 | 120.7° | 119.7° |
| C8 | C7 | H1 | 119.6° | 120.2° |
| C7 | C8 | H2 | 120.7° | 119.5° |
| C25 | N12 | C3 | 123.3° | 119.9° |
| C25 | N12 | C22 | 119.0° | 120.3° |
| F30 | C29 | C28 | 106.2° | 109.4° |
| F30 | C29 | F32 | 110.2° | 109.5° |
| C9 | C10 | C5 | 120.3° | 119.6° |
| C9 | C10 | H3 | 119.9° | 120.2° |
| C10 | C9 | H12 | 119.6° | 119.6° |
| C7 | C4 | C5 | 120.1° | 119.3° |
| C7 | C4 | C3 | 120.8° | 121.2° |
| C4 | C7 | H1 | 119.7° | 120.2° |
| C28 | C29 | F32 | 109.0° | 109.5° |
| C29 | C28 | N23 | 117.2° | 120.2° |
| C28 | N23 | C22 | 121.1° | 120.6° |
| C28 | N23 | H14 | 119.4° | 119.8° |
| C21 | C16 | C17 | 117.0° | 120.0° |
| C21 | C16 | C15 | 122.2° | 120.1° |
| C16 | C21 | H6 | 109.5° | 109.5° |
| C16 | C21 | H7 | 109.5° | 109.4° |
| C16 | C21 | H8 | 109.5° | 109.4° |
| C10 | C5 | C4 | 119.3° | 119.6° |
| C10 | C5 | C6 | 120.7° | 121.4° |
| C5 | C10 | H3 | 119.8° | 120.2° |
| C5 | C4 | C3 | 119.1° | 119.5° |
| C4 | C5 | C6 | 120.0° | 119.0° |
| C4 | C3 | N12 | 120.2° | 119.8° |
| C4 | C3 | C2 | 120.8° | 120.5° |
| C3 | N12 | C22 | 117.7° | 119.9° |
| N12 | C3 | C2 | 118.9° | 119.7° |
| N12 | C22 | N23 | 120.7° | 120.9° |
| N12 | C22 | O24 | 121.3° | 119.5° |
| C5 | C6 | C11 | 118.7° | 120.6° |
| C5 | C6 | C1 | 122.1° | 118.8° |
| C3 | C2 | C1 | 120.6° | 121.6° |
| C3 | C2 | H11 | 119.7° | 119.2° |
| N23 | C22 | O24 | 117.9° | 119.6° |
| C22 | N23 | H14 | 119.5° | 119.6° |
| C11 | C6 | C1 | 119.1° | 120.6° |
| C6 | C11 | N14 | 178.5° | 180.0° |
| C6 | C1 | C2 | 117.4° | 120.5° |
| C6 | C1 | O13 | 118.3° | 119.8° |
| C2 | C1 | O13 | 124.3° | 119.7° |
| C1 | C2 | H11 | 119.7° | 119.2° |
| C17 | C16 | C15 | 120.8° | 119.9° |
| C16 | C17 | C18 | 119.8° | 120.1° |
| C16 | C17 | H4 | 120.1° | 120.0° |
| C16 | C15 | O13 | 123.1° | 120.0° |
| C16 | C15 | C20 | 119.2° | 119.9° |
| C17 | C18 | C19 | 119.9° | 120.1° |
| C18 | C17 | H4 | 120.1° | 119.9° |
| C17 | C18 | H9 | 120.1° | 119.9° |
| C1 | O13 | C15 | 122.1° | 118.0° |
| O13 | C15 | C20 | 117.7° | 120.1° |
| C15 | C20 | C19 | 120.1° | 119.9° |
| C15 | C20 | H5 | 119.9° | 120.1° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C19 | C18 | H9 | 120.1° | 120.0° |
| C18 | C19 | H10 | 119.9° | 120.0° |
| C19 | C20 | H5 | 119.9° | 120.0° |
| C20 | C19 | H10 | 119.9° | 119.9° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H6 | C21 | H8 | 109.4° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C25 | C27 | N12 | 179.4° | 179.9° |
| O26 | C25 | C27 | C28 | 179.8° | 179.9° |
| O26 | C25 | N12 | C3 | 0.8° | 0.1° |
| O26 | C25 | N12 | C22 | 180.0° | 179.7° |
| O26 | C25 | C27 | H13 | 0.2° | 0.0° |
| F31 | C29 | C28 | C27 | 1.8° | 120.4° |
| F31 | C29 | F30 | C28 | 122.6° | 120.0° |
| F31 | C29 | F30 | F32 | 119.5° | 120.0° |
| F31 | C29 | C28 | F32 | 121.5° | 120.1° |
| F31 | C29 | C28 | N23 | 179.1° | 59.9° |
| C25 | C27 | C28 | H13 | 180.0° | 179.9° |
| C25 | C27 | C28 | C29 | 179.2° | 180.0° |
| C25 | C27 | C28 | N23 | 0.1° | 0.3° |
| C27 | C25 | N12 | C3 | 178.7° | 180.0° |
| C27 | C25 | N12 | C22 | 0.6° | 0.3° |
| C28 | C27 | C25 | N12 | 0.4° | 0.0° |
| C27 | C28 | C29 | F30 | 118.0° | 119.7° |
| C27 | C28 | C29 | N23 | 179.1° | 179.7° |
| C27 | C28 | C29 | F32 | 123.2° | 0.3° |
| C27 | C28 | N23 | C22 | 0.4° | 0.3° |
| C27 | C28 | N23 | H14 | 179.6° | 179.9° |
| C9 | C8 | C7 | H2 | 180.0° | 179.7° |
| C8 | C9 | C10 | H12 | 180.0° | 179.7° |
| C9 | C8 | C7 | C4 | 0.1° | 0.0° |
| C8 | C9 | C10 | C5 | 1.1° | 0.5° |
| C9 | C8 | C7 | H1 | 179.9° | 180.0° |
| C8 | C9 | C10 | H3 | 178.9° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| C8 | C7 | C4 | H1 | 180.0° | 180.0° |
| C8 | C7 | C4 | C5 | 0.5° | 0.0° |
| C8 | C7 | C4 | C3 | 179.8° | 179.7° |
| C7 | C8 | C9 | H12 | 179.9° | 180.0° |
| C25 | N12 | C3 | C4 | 102.0° | 90.3° |
| C25 | N12 | C3 | C22 | 179.2° | 179.7° |
| C25 | N12 | C3 | C2 | 80.6° | 89.8° |
| C25 | N12 | C22 | N23 | 0.3° | 0.3° |
| C25 | N12 | C22 | O24 | 179.3° | 179.7° |
| N12 | C25 | C27 | H13 | 179.6° | 180.0° |
| F30 | C29 | C28 | F32 | 118.8° | 120.0° |
| F30 | C29 | C28 | N23 | 61.2° | 60.0° |
| C9 | C10 | C5 | H3 | 180.0° | 179.5° |
| C9 | C10 | C5 | C4 | 1.7° | 0.5° |
| C9 | C10 | C5 | C6 | 180.0° | 179.5° |
| C10 | C9 | C8 | H2 | 179.8° | 180.0° |
| C7 | C4 | C5 | C10 | 1.4° | 0.2° |
| C7 | C4 | C5 | C3 | 179.3° | 179.7° |
| C7 | C4 | C3 | N12 | 1.9° | 0.3° |
| C7 | C4 | C5 | C6 | 179.7° | 179.8° |
| C7 | C4 | C3 | C2 | 179.3° | 179.8° |
| C4 | C7 | C8 | H2 | 179.9° | 179.8° |
| C29 | C28 | N23 | C22 | 179.6° | 180.0° |
| C29 | C28 | C27 | H13 | 0.8° | 0.0° |
| C29 | C28 | N23 | H14 | 0.4° | 0.3° |
| F32 | C29 | C28 | N23 | 57.6° | 180.0° |
| C28 | N23 | C22 | N12 | 0.2° | 0.0° |
| C28 | N23 | C22 | H14 | 180.0° | 179.6° |
| C28 | N23 | C22 | O24 | 179.8° | 180.0° |
| N23 | C28 | C27 | H13 | 179.9° | 179.7° |
| C21 | C16 | C17 | C15 | 178.9° | 179.9° |
| C21 | C16 | C17 | C18 | 178.7° | 179.9° |
| C21 | C16 | C15 | O13 | 0.9° | 0.2° |
| C21 | C16 | C15 | C20 | 179.8° | 179.9° |
| C21 | C16 | C17 | H4 | 1.3° | 0.0° |
| C16 | C21 | H6 | H7 | 120.0° | 120.0° |
| C16 | C21 | H6 | H8 | 120.0° | 120.0° |
| C16 | C21 | H7 | H8 | 120.0° | 119.9° |
| C10 | C5 | C4 | C6 | 178.3° | 180.0° |
| C10 | C5 | C4 | C3 | 179.3° | 180.0° |
| C10 | C5 | C6 | C11 | 0.5° | 0.0° |
| C10 | C5 | C6 | C1 | 178.1° | 180.0° |
| C5 | C10 | C9 | H12 | 178.9° | 179.8° |
| C5 | C4 | C3 | N12 | 178.8° | 180.0° |
| C5 | C4 | C3 | C2 | 1.4° | 0.1° |
| C4 | C5 | C6 | C11 | 178.8° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C5 | C4 | C7 | H1 | 179.5° | 180.0° |
| C4 | C5 | C10 | H3 | 178.3° | 180.0° |
| C4 | C3 | N12 | C2 | 177.4° | 179.9° |
| C4 | C3 | N12 | C22 | 78.8° | 90.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C3 | C2 | C1 | 0.8° | 0.1° |
| C3 | C4 | C7 | H1 | 0.2° | 0.3° |
| C4 | C3 | C2 | H11 | 179.2° | 180.0° |
| C3 | N12 | C22 | N23 | 179.0° | 180.0° |
| C3 | N12 | C22 | O24 | 1.5° | 0.0° |
| N12 | C3 | C2 | C1 | 178.2° | 180.0° |
| N12 | C3 | C2 | H11 | 1.8° | 0.0° |
| C22 | N12 | C3 | C2 | 98.6° | 89.9° |
| N12 | C22 | N23 | O24 | 179.5° | 180.0° |
| N12 | C22 | N23 | H14 | 179.8° | 179.7° |
| C5 | C6 | C11 | C1 | 178.7° | 180.0° |
| C5 | C6 | C1 | C2 | 0.8° | 0.0° |
| C5 | C6 | C11 | N14 | 171.6° | 106.2° |
| C5 | C6 | C1 | O13 | 179.9° | 179.9° |
| C6 | C5 | C10 | H3 | 0.0° | 0.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.0° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | O13 | 179.3° | 179.9° |
| O24 | C22 | N23 | H14 | 0.2° | 0.3° |
| C11 | C6 | C1 | C2 | 179.5° | 179.9° |
| C11 | C6 | C1 | O13 | 1.5° | 0.0° |
| C6 | C1 | C2 | O13 | 179.0° | 179.9° |
| C1 | C6 | C11 | N14 | 9.7° | 73.8° |
| C6 | C1 | O13 | C15 | 162.5° | 85.8° |
| C6 | C1 | C2 | H11 | 179.7° | 180.0° |
| C2 | C1 | O13 | C15 | 16.4° | 94.2° |
| C16 | C17 | C18 | H4 | 180.0° | 179.9° |
| C17 | C16 | C15 | O13 | 179.8° | 179.7° |
| C17 | C16 | C15 | C20 | 0.9° | 0.0° |
| C16 | C17 | C18 | C19 | 1.0° | 0.0° |
| C17 | C16 | C21 | H6 | 89.5° | 90.0° |
| C17 | C16 | C21 | H7 | 150.5° | 150.0° |
| C17 | C16 | C21 | H8 | 30.5° | 30.1° |
| C16 | C17 | C18 | H9 | 179.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | O13 | C1 | 61.8° | 174.9° |
| C16 | C15 | O13 | C20 | 179.3° | 179.7° |
| C16 | C15 | C20 | C19 | 1.3° | 0.0° |
| C15 | C16 | C17 | H4 | 179.8° | 179.9° |
| C16 | C15 | C20 | H5 | 178.7° | 180.0° |
| C15 | C16 | C21 | H6 | 89.4° | 89.9° |
| C15 | C16 | C21 | H7 | 30.6° | 30.1° |
| C15 | C16 | C21 | H8 | 150.6° | 150.0° |
| C17 | C18 | C19 | H9 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.7° | 0.0° |
| C17 | C18 | C19 | H10 | 179.4° | 180.0° |
| C1 | O13 | C15 | C20 | 118.9° | 5.4° |
| O13 | C1 | C2 | H11 | 0.7° | 0.1° |
| O13 | C15 | C20 | C19 | 179.4° | 179.7° |
| O13 | C15 | C20 | H5 | 0.6° | 0.4° |
| C15 | C20 | C19 | C18 | 0.4° | 0.0° |
| C15 | C20 | C19 | H5 | 180.0° | 179.9° |
| C15 | C20 | C19 | H10 | 179.5° | 180.0° |
| C18 | C19 | C20 | H10 | 180.0° | 180.0° |
| C19 | C18 | C17 | H4 | 179.0° | 179.9° |
| C18 | C19 | C20 | H5 | 179.5° | 180.0° |
| C20 | C19 | C18 | H9 | 179.3° | 180.0° |
| H1 | C7 | C8 | H2 | 0.1° | 0.2° |
| H2 | C8 | C9 | H12 | 0.2° | 0.3° |
| H3 | C10 | C9 | H12 | 1.1° | 0.2° |
| H4 | C17 | C18 | H9 | 1.0° | 0.1° |
| H5 | C20 | C19 | H10 | 0.5° | 0.0° |
| H6 | C21 | H7 | H8 | 120.0° | 120.1° |
| H9 | C18 | C19 | H10 | 0.6° | 0.0° |
