QUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C24 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C25 | sing | 1.32Å | 1.34Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.48Å | 1.48Å | |
| N4 | C20 | doub | 1.33Å | 1.35Å | Aromatic |
| N4 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C20 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| N2 | C4 | sing | 1.38Å | 1.34Å | |
| N2 | C5 | sing | 1.40Å | 1.34Å | |
| C4 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| N6 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| C5 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.36Å | 1.36Å | Aromatic |
| C3 | C1 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C | sing | 1.47Å | 1.45Å | |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| O | C8 | doub | 1.22Å | 1.23Å | |
| C7 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N3 | sing | 1.40Å | 1.41Å | |
| F | C12 | sing | 1.40Å | 1.33Å | |
| C8 | N3 | sing | 1.35Å | 1.35Å | |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| F1 | C12 | sing | 1.40Å | 1.34Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C12 | F2 | sing | 1.40Å | 1.34Å | |
| C9 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | N5 | C25 | 117.6° | 121.8° |
| N5 | C24 | C23 | 123.2° | 121.1° |
| N5 | C24 | H18 | 118.4° | 119.5° |
| N5 | C25 | C21 | 124.1° | 120.6° |
| N5 | C25 | H19 | 117.9° | 119.7° |
| C24 | C23 | C22 | 118.3° | 119.3° |
| C23 | C24 | H18 | 118.4° | 119.5° |
| C24 | C23 | H17 | 120.9° | 120.4° |
| C25 | C21 | C22 | 116.6° | 118.9° |
| C25 | C21 | C20 | 122.3° | 120.5° |
| C21 | C25 | H19 | 118.0° | 119.7° |
| C23 | C22 | C21 | 120.2° | 118.3° |
| C23 | C22 | H16 | 119.9° | 120.8° |
| C22 | C23 | H17 | 120.8° | 120.4° |
| C22 | C21 | C20 | 121.0° | 120.5° |
| C21 | C22 | H16 | 119.9° | 120.9° |
| C21 | C20 | N4 | 117.0° | 118.8° |
| C21 | C20 | N6 | 117.1° | 118.8° |
| C20 | N4 | C4 | 117.7° | 121.1° |
| N4 | C20 | N6 | 125.9° | 122.4° |
| N4 | C4 | N2 | 120.6° | 120.8° |
| N4 | C4 | C3 | 121.4° | 118.5° |
| C20 | N6 | C2 | 114.6° | 120.7° |
| C19 | C18 | C5 | 120.9° | 119.9° |
| C19 | C18 | C17 | 121.0° | 119.9° |
| C18 | C19 | H13 | 109.5° | 109.5° |
| C18 | C19 | H15 | 109.5° | 109.5° |
| C18 | C19 | H14 | 109.4° | 109.5° |
| C4 | N2 | C5 | 139.3° | 120.0° |
| N2 | C4 | C3 | 117.9° | 120.7° |
| C4 | N2 | H4 | 110.3° | 120.0° |
| N2 | C5 | C18 | 113.1° | 120.1° |
| N2 | C5 | C6 | 124.7° | 120.1° |
| C5 | N2 | H4 | 110.3° | 120.0° |
| C4 | C3 | C2 | 114.5° | 118.4° |
| C4 | C3 | C1 | 140.6° | 134.6° |
| N6 | C2 | C3 | 125.9° | 118.9° |
| N6 | C2 | N | 127.1° | 134.6° |
| C18 | C5 | C6 | 120.3° | 119.9° |
| C5 | C18 | C17 | 118.0° | 120.1° |
| C5 | C6 | C7 | 120.7° | 119.8° |
| C5 | C6 | H5 | 119.7° | 120.1° |
| C18 | C17 | C16 | 121.9° | 120.1° |
| C18 | C17 | H12 | 119.1° | 120.0° |
| C3 | C2 | N | 106.9° | 106.5° |
| C2 | C3 | C1 | 104.8° | 107.0° |
| C2 | N | C | 128.0° | 125.8° |
| C2 | N | N1 | 110.9° | 108.3° |
| C3 | C1 | N1 | 111.0° | 108.5° |
| C3 | C1 | H3 | 124.5° | 125.7° |
| C6 | C7 | C16 | 119.2° | 119.9° |
| C6 | C7 | N3 | 122.3° | 120.0° |
| C7 | C6 | H5 | 119.6° | 120.1° |
| C17 | C16 | C7 | 119.9° | 120.1° |
| C16 | C17 | H12 | 119.1° | 119.9° |
| C17 | C16 | H11 | 120.1° | 120.0° |
| C | N | N1 | 121.1° | 125.9° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H | 109.5° | 109.5° |
| N | N1 | C1 | 106.4° | 109.7° |
| N1 | C1 | H3 | 124.5° | 125.8° |
| O | C8 | N3 | 123.4° | 120.0° |
| O | C8 | C9 | 120.7° | 120.0° |
| C16 | C7 | N3 | 118.0° | 120.1° |
| C7 | C16 | H11 | 120.0° | 119.9° |
| C7 | N3 | C8 | 127.6° | 120.0° |
| C7 | N3 | H6 | 116.2° | 120.0° |
| F | C12 | F1 | 106.2° | 109.5° |
| F | C12 | C11 | 112.5° | 109.4° |
| F | C12 | F2 | 106.6° | 109.5° |
| N3 | C8 | C9 | 115.8° | 120.0° |
| C8 | N3 | H6 | 116.2° | 120.0° |
| C8 | C9 | C10 | 117.3° | 120.2° |
| C8 | C9 | C15 | 123.4° | 120.2° |
| C9 | C10 | C11 | 120.7° | 119.9° |
| C10 | C9 | C15 | 119.3° | 119.7° |
| C9 | C10 | H7 | 119.7° | 120.1° |
| C10 | C11 | C12 | 119.6° | 119.9° |
| C10 | C11 | C13 | 119.2° | 120.1° |
| C11 | C10 | H7 | 119.6° | 120.1° |
| F1 | C12 | C11 | 112.1° | 109.5° |
| F1 | C12 | F2 | 106.2° | 109.5° |
| C11 | C12 | F2 | 112.7° | 109.5° |
| C12 | C11 | C13 | 121.2° | 119.9° |
| C9 | C15 | C14 | 120.2° | 119.9° |
| C9 | C15 | H10 | 119.9° | 120.0° |
| C11 | C13 | C14 | 120.5° | 120.3° |
| C11 | C13 | H8 | 119.7° | 119.9° |
| C15 | C14 | C13 | 120.0° | 120.1° |
| C14 | C15 | H10 | 119.9° | 120.1° |
| C15 | C14 | H9 | 120.0° | 119.9° |
| C14 | C13 | H8 | 119.7° | 119.8° |
| C13 | C14 | H9 | 120.0° | 119.9° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.4° |
| H13 | C19 | H15 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.4° | 109.5° |
| H15 | C19 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C24 | C23 | H18 | 180.0° | 179.8° |
| C24 | N5 | C25 | C21 | 0.1° | 0.1° |
| N5 | C24 | C23 | C22 | 0.1° | 0.2° |
| N5 | C24 | C23 | H17 | 179.8° | 179.8° |
| C24 | N5 | C25 | H19 | 179.9° | 180.0° |
| C25 | N5 | C24 | C23 | 0.2° | 0.2° |
| N5 | C25 | C21 | H19 | 180.0° | 180.0° |
| N5 | C25 | C21 | C22 | 0.5° | 0.3° |
| N5 | C25 | C21 | C20 | 177.6° | 180.0° |
| C25 | N5 | C24 | H18 | 179.8° | 180.0° |
| C24 | C23 | C22 | H17 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 0.3° | 0.0° |
| C24 | C23 | C22 | H16 | 179.7° | 180.0° |
| C25 | C21 | C22 | C23 | 0.6° | 0.3° |
| C25 | C21 | C22 | C20 | 178.1° | 179.7° |
| C25 | C21 | C20 | N4 | 4.2° | 175.4° |
| C25 | C21 | C20 | N6 | 174.7° | 4.7° |
| C25 | C21 | C22 | H16 | 179.4° | 179.8° |
| C23 | C22 | C21 | H16 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 177.6° | 180.0° |
| C22 | C23 | C24 | H18 | 179.9° | 180.0° |
| C22 | C21 | C20 | N4 | 177.8° | 4.9° |
| C22 | C21 | C20 | N6 | 3.3° | 175.0° |
| C21 | C22 | C23 | H17 | 179.7° | 179.9° |
| C22 | C21 | C25 | H19 | 179.5° | 179.7° |
| C21 | C20 | N4 | N6 | 178.8° | 179.9° |
| C21 | C20 | N4 | C4 | 178.4° | 179.9° |
| C21 | C20 | N6 | C2 | 177.6° | 180.0° |
| C20 | C21 | C22 | H16 | 2.5° | 0.1° |
| C20 | C21 | C25 | H19 | 2.4° | 0.0° |
| C20 | N4 | C4 | N2 | 174.8° | 179.9° |
| C20 | N4 | C4 | C3 | 1.5° | 0.2° |
| N4 | C20 | N6 | C2 | 1.2° | 0.1° |
| C4 | N4 | C20 | N6 | 0.4° | 0.2° |
| N4 | C4 | N2 | C3 | 176.4° | 179.9° |
| N4 | C4 | N2 | C5 | 164.9° | 3.9° |
| N4 | C4 | C3 | C2 | 2.3° | 0.0° |
| N4 | C4 | C3 | C1 | 177.5° | 179.9° |
| N4 | C4 | N2 | H4 | 15.1° | 176.1° |
| C20 | N6 | C2 | C3 | 0.1° | 0.0° |
| C20 | N6 | C2 | N | 177.9° | 180.0° |
| C19 | C18 | C5 | N2 | 11.5° | 0.2° |
| C19 | C18 | C5 | C17 | 175.9° | 179.9° |
| C19 | C18 | C5 | C6 | 176.8° | 180.0° |
| C19 | C18 | C17 | C16 | 176.9° | 180.0° |
| C19 | C18 | C17 | H12 | 3.1° | 0.0° |
| C18 | C19 | H13 | H15 | 120.0° | 120.0° |
| C18 | C19 | H13 | H14 | 120.0° | 120.0° |
| C18 | C19 | H15 | H14 | 120.0° | 120.0° |
| C4 | N2 | C5 | H4 | 180.0° | 180.0° |
| C4 | N2 | C5 | C18 | 101.4° | 145.4° |
| C4 | N2 | C5 | C6 | 63.1° | 34.4° |
| N2 | C4 | C3 | C2 | 174.0° | 180.0° |
| N2 | C4 | C3 | C1 | 1.1° | 0.0° |
| C5 | N2 | C4 | C3 | 18.7° | 176.2° |
| N2 | C5 | C18 | C6 | 165.3° | 179.8° |
| N2 | C5 | C18 | C17 | 164.4° | 179.7° |
| N2 | C5 | C6 | C7 | 165.0° | 179.7° |
| N2 | C5 | C6 | H5 | 15.0° | 0.3° |
| C4 | C3 | C2 | N6 | 1.5° | 0.0° |
| C4 | C3 | C2 | C1 | 176.8° | 180.0° |
| C4 | C3 | C2 | N | 176.6° | 180.0° |
| C4 | C3 | C1 | N1 | 175.0° | 180.0° |
| C4 | C3 | C1 | H3 | 5.0° | 0.1° |
| C3 | C4 | N2 | H4 | 161.3° | 3.9° |
| N6 | C2 | C3 | N | 178.2° | 180.0° |
| N6 | C2 | C3 | C1 | 178.3° | 180.0° |
| N6 | C2 | N | C | 3.0° | 0.0° |
| N6 | C2 | N | N1 | 178.0° | 180.0° |
| C18 | C5 | C6 | C7 | 1.5° | 0.1° |
| C5 | C18 | C17 | C16 | 1.0° | 0.0° |
| C18 | C5 | C6 | H5 | 178.5° | 180.0° |
| C5 | C18 | C17 | H12 | 179.0° | 179.9° |
| C5 | C18 | C19 | H13 | 87.9° | 90.0° |
| C5 | C18 | C19 | H15 | 152.1° | 150.0° |
| C5 | C18 | C19 | H14 | 32.1° | 30.0° |
| C18 | C5 | N2 | H4 | 78.6° | 34.6° |
| C6 | C5 | C18 | C17 | 0.9° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C16 | 3.8° | 0.1° |
| C5 | C6 | C7 | N3 | 167.6° | 180.0° |
| C6 | C5 | N2 | H4 | 116.9° | 145.6° |
| C18 | C17 | C16 | H12 | 180.0° | 179.9° |
| C18 | C17 | C16 | C7 | 1.4° | 0.0° |
| C18 | C17 | C16 | H11 | 178.7° | 180.0° |
| C17 | C18 | C19 | H13 | 87.9° | 90.0° |
| C17 | C18 | C19 | H15 | 32.1° | 30.0° |
| C17 | C18 | C19 | H14 | 152.1° | 150.0° |
| C3 | C2 | N | C | 178.8° | 180.0° |
| C3 | C2 | N | N1 | 0.1° | 0.0° |
| C2 | C3 | C1 | N1 | 0.4° | 0.0° |
| C2 | C3 | C1 | H3 | 179.6° | 180.0° |
| N | C2 | C3 | C1 | 0.2° | 0.0° |
| C2 | N | C | N1 | 178.8° | 179.9° |
| C2 | N | N1 | C1 | 0.4° | 0.0° |
| C2 | N | C | H1 | 178.8° | 90.0° |
| C2 | N | C | H2 | 61.2° | 30.1° |
| C2 | N | C | H | 58.8° | 150.0° |
| C3 | C1 | N1 | N | 0.5° | 0.0° |
| C3 | C1 | N1 | H3 | 180.0° | 179.9° |
| C6 | C7 | C16 | C17 | 3.7° | 0.0° |
| C6 | C7 | C16 | N3 | 171.8° | 179.9° |
| C6 | C7 | N3 | C8 | 1.2° | 144.8° |
| C6 | C7 | N3 | H6 | 178.8° | 35.3° |
| C6 | C7 | C16 | H11 | 176.3° | 180.0° |
| C17 | C16 | C7 | H11 | 180.0° | 180.0° |
| C17 | C16 | C7 | N3 | 168.1° | 180.0° |
| C | N | N1 | C1 | 178.7° | 180.0° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H1 | H | 120.0° | 120.0° |
| N | C | H2 | H | 120.0° | 120.0° |
| N1 | N | C | H1 | 0.0° | 90.0° |
| N1 | N | C | H2 | 120.0° | 150.0° |
| N1 | N | C | H | 120.0° | 30.1° |
| N | N1 | C1 | H3 | 179.5° | 180.0° |
| O | C8 | N3 | C7 | 5.9° | 3.9° |
| O | C8 | N3 | C9 | 176.8° | 179.9° |
| O | C8 | C9 | C10 | 19.4° | 5.2° |
| O | C8 | C9 | C15 | 159.0° | 174.8° |
| O | C8 | N3 | H6 | 174.1° | 176.0° |
| C16 | C7 | N3 | C8 | 170.4° | 35.3° |
| C16 | C7 | N3 | H6 | 9.6° | 144.6° |
| C16 | C7 | C6 | H5 | 176.1° | 180.0° |
| C7 | C16 | C17 | H12 | 178.6° | 179.9° |
| C7 | N3 | C8 | H6 | 180.0° | 179.9° |
| C7 | N3 | C8 | C9 | 170.9° | 176.0° |
| N3 | C7 | C6 | H5 | 12.4° | 0.1° |
| N3 | C7 | C16 | H11 | 11.9° | 0.1° |
| F | C12 | C11 | C10 | 61.7° | 150.0° |
| F | C12 | F1 | C11 | 123.3° | 120.0° |
| F | C12 | F1 | F2 | 113.3° | 120.0° |
| F | C12 | C11 | F2 | 120.6° | 120.0° |
| F | C12 | C11 | C13 | 119.4° | 30.0° |
| N3 | C8 | C9 | C10 | 157.5° | 174.9° |
| N3 | C8 | C9 | C15 | 24.1° | 5.1° |
| C8 | C9 | C10 | C15 | 178.4° | 180.0° |
| C8 | C9 | C10 | C11 | 177.5° | 179.9° |
| C8 | C9 | C15 | C14 | 177.6° | 179.9° |
| C9 | C8 | N3 | H6 | 9.1° | 4.1° |
| C8 | C9 | C10 | H7 | 2.5° | 0.2° |
| C8 | C9 | C15 | H10 | 2.4° | 0.1° |
| C9 | C10 | C11 | H7 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 178.5° | 180.0° |
| C9 | C10 | C11 | C13 | 0.4° | 0.1° |
| C10 | C9 | C15 | C14 | 0.8° | 0.0° |
| C10 | C9 | C15 | H10 | 179.2° | 179.9° |
| C10 | C11 | C12 | F1 | 58.0° | 30.0° |
| C10 | C11 | C12 | C13 | 178.9° | 180.0° |
| C10 | C11 | C12 | F2 | 177.7° | 90.0° |
| C11 | C10 | C9 | C15 | 1.0° | 0.0° |
| C10 | C11 | C13 | C14 | 0.4° | 0.1° |
| C10 | C11 | C13 | H8 | 179.6° | 180.0° |
| F1 | C12 | C11 | F2 | 119.7° | 120.0° |
| F1 | C12 | C11 | C13 | 120.9° | 150.0° |
| C12 | C11 | C13 | C14 | 179.3° | 180.0° |
| C12 | C11 | C10 | H7 | 1.5° | 0.3° |
| C12 | C11 | C13 | H8 | 0.7° | 0.0° |
| F2 | C12 | C11 | C13 | 1.2° | 90.0° |
| C9 | C15 | C14 | H10 | 180.0° | 180.0° |
| C9 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C9 | C10 | H7 | 179.0° | 179.7° |
| C9 | C15 | C14 | H9 | 180.0° | 180.0° |
| C11 | C13 | C14 | C15 | 0.6° | 0.1° |
| C11 | C13 | C14 | H8 | 180.0° | 180.0° |
| C13 | C11 | C10 | H7 | 179.6° | 179.8° |
| C11 | C13 | C14 | H9 | 179.4° | 180.0° |
| C15 | C14 | C13 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | H8 | 179.4° | 180.0° |
| C13 | C14 | C15 | H10 | 180.0° | 179.9° |
| H8 | C13 | C14 | H9 | 0.6° | 0.1° |
| H10 | C15 | C14 | H9 | 0.0° | 0.0° |
| H12 | C17 | C16 | H11 | 1.3° | 0.1° |
| H16 | C22 | C23 | H17 | 0.3° | 0.0° |
| H18 | C24 | C23 | H17 | 0.1° | 0.0° |
| H1 | C | H2 | H | 120.0° | 120.0° |
| H13 | C19 | H15 | H14 | 120.0° | 120.0° |
