YNQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C19 | sing | 1.40Å | 1.33Å | |
| F | C19 | sing | 1.40Å | 1.33Å | |
| C19 | F1 | sing | 1.40Å | 1.32Å | |
| C19 | C18 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | N4 | sing | 1.46Å | 1.47Å | |
| C15 | N3 | sing | 1.47Å | 1.47Å | |
| C18 | N4 | sing | 1.35Å | 1.37Å | Aromatic |
| C18 | N6 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | C17 | sing | 1.35Å | 1.36Å | Aromatic |
| N6 | N5 | sing | 1.28Å | 1.40Å | Aromatic |
| N3 | C14 | sing | 1.35Å | 1.35Å | |
| N3 | C20 | sing | 1.48Å | 1.47Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | N5 | doub | 1.30Å | 1.31Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.49Å | |
| C14 | C10 | sing | 1.48Å | 1.50Å | |
| C14 | O1 | doub | 1.22Å | 1.22Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.48Å | 1.47Å | |
| C3 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.34Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C | sing | 1.35Å | 1.33Å | |
| C | O | doub | 1.22Å | 1.24Å | |
| C | C1 | sing | 1.47Å | 1.50Å | |
| C1 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C19 | F | 107.0° | 109.4° |
| F2 | C19 | F1 | 106.7° | 109.5° |
| F2 | C19 | C18 | 111.9° | 109.5° |
| F | C19 | F1 | 107.0° | 109.5° |
| F | C19 | C18 | 111.9° | 109.5° |
| F1 | C19 | C18 | 111.9° | 109.4° |
| C19 | C18 | N4 | 125.8° | 126.4° |
| C19 | C18 | N6 | 123.5° | 126.5° |
| C15 | C16 | N4 | 107.3° | 109.2° |
| C16 | C15 | N3 | 111.0° | 109.3° |
| C16 | C15 | H12 | 109.1° | 109.5° |
| C16 | C15 | H13 | 109.1° | 109.5° |
| C15 | C16 | H14 | 110.0° | 109.5° |
| C15 | C16 | H15 | 110.0° | 109.5° |
| C16 | N4 | C18 | 132.9° | 128.6° |
| C16 | N4 | C17 | 122.8° | 125.3° |
| N4 | C16 | H14 | 110.0° | 109.5° |
| N4 | C16 | H15 | 110.0° | 109.5° |
| C15 | N3 | C14 | 121.6° | 121.0° |
| C15 | N3 | C20 | 120.8° | 118.1° |
| N3 | C15 | H12 | 109.1° | 109.5° |
| N3 | C15 | H13 | 109.1° | 109.5° |
| N4 | C18 | N6 | 110.8° | 107.1° |
| C18 | N4 | C17 | 104.3° | 106.1° |
| C18 | N6 | N5 | 106.7° | 109.6° |
| N4 | C17 | N5 | 111.2° | 107.6° |
| N4 | C17 | C20 | 116.9° | 123.9° |
| N6 | N5 | C17 | 107.1° | 109.6° |
| C14 | N3 | C20 | 117.6° | 121.0° |
| N3 | C14 | C10 | 118.4° | 120.0° |
| N3 | C14 | O1 | 122.0° | 120.0° |
| N3 | C20 | C17 | 113.1° | 107.0° |
| N3 | C20 | H16 | 108.6° | 109.9° |
| N3 | C20 | H17 | 108.6° | 110.0° |
| C12 | C11 | C10 | 120.3° | 120.1° |
| C11 | C12 | C13 | 120.1° | 120.3° |
| C12 | C11 | H9 | 119.9° | 119.9° |
| C11 | C12 | H10 | 119.9° | 119.9° |
| C11 | C10 | C14 | 120.3° | 120.0° |
| C11 | C10 | C9 | 119.4° | 119.8° |
| C10 | C11 | H9 | 119.8° | 119.9° |
| C12 | C13 | C8 | 120.3° | 120.1° |
| C13 | C12 | H10 | 119.9° | 119.8° |
| C12 | C13 | H11 | 119.8° | 119.9° |
| N5 | C17 | C20 | 132.0° | 128.6° |
| C17 | C20 | H16 | 108.6° | 109.9° |
| C17 | C20 | H17 | 108.6° | 110.0° |
| C10 | C14 | O1 | 119.6° | 119.9° |
| C14 | C10 | C9 | 120.3° | 120.1° |
| C10 | C9 | C8 | 120.4° | 119.8° |
| C10 | C9 | H4 | 119.8° | 120.1° |
| C13 | C8 | C9 | 119.5° | 119.9° |
| C13 | C8 | C3 | 120.7° | 120.0° |
| C8 | C13 | H11 | 119.9° | 119.9° |
| C9 | C8 | C3 | 119.8° | 120.1° |
| C8 | C9 | H4 | 119.8° | 120.1° |
| C8 | C3 | N1 | 124.2° | 125.1° |
| C8 | C3 | N2 | 123.2° | 125.2° |
| N1 | C3 | N2 | 112.5° | 109.7° |
| C3 | N1 | C2 | 105.0° | 109.8° |
| C3 | N2 | C4 | 107.0° | 107.0° |
| C3 | N2 | H3 | 126.5° | 126.5° |
| N1 | C2 | C4 | 109.8° | 107.3° |
| N1 | C2 | C1 | 130.3° | 133.4° |
| N2 | C4 | C2 | 105.7° | 106.1° |
| N2 | C4 | C5 | 132.0° | 133.8° |
| C4 | N2 | H3 | 126.5° | 126.5° |
| C4 | C2 | C1 | 119.9° | 119.2° |
| C2 | C4 | C5 | 122.3° | 120.1° |
| C2 | C1 | C | 122.6° | 120.3° |
| C2 | C1 | C7 | 117.9° | 119.5° |
| C4 | C5 | C6 | 117.6° | 120.2° |
| C4 | C5 | H5 | 121.2° | 119.9° |
| N | C | O | 122.3° | 120.0° |
| N | C | C1 | 118.0° | 120.0° |
| C | N | H7 | 120.0° | 120.0° |
| C | N | H8 | 120.0° | 120.0° |
| O | C | C1 | 119.8° | 120.0° |
| C | C1 | C7 | 119.6° | 120.3° |
| C1 | C7 | C6 | 121.4° | 120.4° |
| C1 | C7 | H2 | 119.3° | 119.8° |
| C5 | C6 | C7 | 121.0° | 120.7° |
| C6 | C5 | H5 | 121.2° | 119.9° |
| C5 | C6 | H6 | 119.5° | 119.6° |
| C6 | C7 | H2 | 119.3° | 119.8° |
| C7 | C6 | H6 | 119.5° | 119.7° |
| H7 | N | H8 | 120.0° | 120.0° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.6° |
| H16 | C20 | H17 | 109.4° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C19 | F | F1 | 114.0° | 120.1° |
| F2 | C19 | F | C18 | 123.0° | 120.0° |
| F2 | C19 | F1 | C18 | 122.7° | 120.0° |
| F2 | C19 | C18 | N4 | 69.7° | 44.9° |
| F2 | C19 | C18 | N6 | 109.3° | 135.1° |
| F | C19 | F1 | C18 | 123.0° | 120.0° |
| F | C19 | C18 | N4 | 50.5° | 75.0° |
| F | C19 | C18 | N6 | 130.5° | 105.0° |
| F1 | C19 | C18 | N4 | 170.6° | 165.0° |
| F1 | C19 | C18 | N6 | 10.4° | 15.0° |
| C19 | C18 | N4 | C16 | 0.1° | 0.6° |
| C19 | C18 | N4 | N6 | 179.1° | 180.0° |
| C19 | C18 | N4 | C17 | 178.9° | 179.7° |
| C19 | C18 | N6 | N5 | 179.0° | 179.7° |
| C15 | C16 | N4 | H14 | 119.7° | 119.9° |
| C15 | C16 | N4 | H15 | 119.6° | 119.9° |
| C16 | C15 | N3 | H12 | 120.2° | 119.9° |
| C16 | C15 | N3 | H13 | 120.2° | 120.0° |
| C15 | C16 | N4 | C18 | 135.8° | 161.7° |
| C15 | C16 | N4 | C17 | 43.0° | 18.7° |
| C16 | C15 | N3 | C14 | 155.9° | 116.4° |
| C16 | C15 | N3 | C20 | 24.8° | 63.3° |
| C16 | C15 | H12 | H13 | 119.3° | 120.1° |
| C15 | C16 | H14 | H15 | 121.0° | 120.2° |
| N4 | C16 | C15 | N3 | 53.1° | 45.6° |
| C16 | N4 | C18 | C17 | 179.0° | 179.6° |
| C16 | N4 | C18 | N6 | 179.2° | 179.4° |
| C16 | N4 | C17 | N5 | 179.3° | 179.5° |
| C16 | N4 | C17 | C20 | 0.8° | 1.0° |
| N4 | C16 | C15 | H12 | 67.1° | 74.3° |
| N4 | C16 | C15 | H13 | 173.4° | 165.6° |
| N4 | C16 | H14 | H15 | 121.0° | 120.2° |
| C15 | N3 | C14 | C20 | 179.4° | 179.6° |
| C15 | N3 | C20 | C17 | 18.8° | 42.9° |
| C15 | N3 | C14 | C10 | 79.6° | 174.1° |
| C15 | N3 | C14 | O1 | 100.6° | 5.9° |
| N3 | C15 | H12 | H13 | 119.3° | 120.1° |
| N3 | C15 | C16 | H14 | 66.5° | 74.3° |
| N3 | C15 | C16 | H15 | 172.8° | 165.5° |
| C15 | N3 | C20 | H16 | 139.3° | 162.2° |
| C15 | N3 | C20 | H17 | 101.8° | 76.5° |
| N4 | C18 | N6 | N5 | 0.1° | 0.3° |
| C18 | N4 | C17 | N5 | 0.2° | 0.2° |
| C18 | N4 | C17 | C20 | 179.9° | 179.4° |
| C18 | N4 | C16 | H14 | 104.5° | 78.4° |
| C18 | N4 | C16 | H15 | 16.2° | 41.8° |
| N6 | C18 | N4 | C17 | 0.2° | 0.3° |
| C18 | N6 | N5 | C17 | 0.0° | 0.2° |
| N4 | C17 | N5 | N6 | 0.1° | 0.0° |
| N4 | C17 | C20 | N3 | 32.9° | 10.9° |
| N4 | C17 | N5 | C20 | 179.9° | 179.5° |
| C17 | N4 | C16 | H14 | 76.6° | 101.2° |
| C17 | N4 | C16 | H15 | 162.7° | 138.6° |
| N4 | C17 | C20 | H16 | 153.4° | 130.2° |
| N4 | C17 | C20 | H17 | 87.7° | 108.5° |
| N6 | N5 | C17 | C20 | 180.0° | 179.5° |
| N3 | C14 | C10 | C11 | 116.5° | 32.6° |
| C14 | N3 | C20 | C17 | 160.6° | 136.7° |
| N3 | C14 | C10 | O1 | 179.9° | 179.9° |
| N3 | C14 | C10 | C9 | 63.0° | 147.3° |
| C14 | N3 | C15 | H12 | 83.9° | 123.7° |
| C14 | N3 | C15 | H13 | 35.7° | 3.6° |
| C14 | N3 | C20 | H16 | 40.0° | 17.4° |
| C14 | N3 | C20 | H17 | 78.9° | 103.9° |
| N3 | C20 | C17 | N5 | 147.3° | 169.7° |
| N3 | C20 | C17 | H16 | 120.6° | 119.3° |
| N3 | C20 | C17 | H17 | 120.6° | 119.4° |
| C20 | N3 | C14 | C10 | 99.8° | 6.3° |
| C20 | N3 | C14 | O1 | 80.1° | 173.8° |
| C20 | N3 | C15 | H12 | 95.5° | 56.6° |
| C20 | N3 | C15 | H13 | 145.0° | 176.8° |
| N3 | C20 | H16 | H17 | 118.4° | 121.3° |
| C12 | C11 | C10 | H9 | 180.0° | 179.8° |
| C11 | C12 | C13 | H10 | 180.0° | 179.7° |
| C12 | C11 | C10 | C14 | 179.5° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.1° |
| C11 | C12 | C13 | C8 | 0.2° | 0.5° |
| C11 | C12 | C13 | H11 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.2° |
| C11 | C10 | C14 | C9 | 179.5° | 179.9° |
| C11 | C10 | C14 | O1 | 63.6° | 147.3° |
| C11 | C10 | C9 | C8 | 0.5° | 0.1° |
| C11 | C10 | C9 | H4 | 179.5° | 180.0° |
| C10 | C11 | C12 | H10 | 179.8° | 180.0° |
| C12 | C13 | C8 | H11 | 180.0° | 179.4° |
| C12 | C13 | C8 | C9 | 0.7° | 0.5° |
| C12 | C13 | C8 | C3 | 176.5° | 179.7° |
| C13 | C12 | C11 | H9 | 179.8° | 180.0° |
| N5 | C17 | C20 | H16 | 26.7° | 50.4° |
| N5 | C17 | C20 | H17 | 92.2° | 70.9° |
| C17 | C20 | H16 | H17 | 118.3° | 121.2° |
| C14 | C10 | C9 | C8 | 179.0° | 180.0° |
| C14 | C10 | C9 | H4 | 1.0° | 0.1° |
| C14 | C10 | C11 | H9 | 0.4° | 0.2° |
| O1 | C14 | C10 | C9 | 116.9° | 32.8° |
| C10 | C9 | C8 | C13 | 0.8° | 0.2° |
| C10 | C9 | C8 | H4 | 180.0° | 179.9° |
| C10 | C9 | C8 | C3 | 176.4° | 180.0° |
| C9 | C10 | C11 | H9 | 180.0° | 179.7° |
| C13 | C8 | C9 | C3 | 177.2° | 179.8° |
| C13 | C8 | C3 | N1 | 155.4° | 179.7° |
| C13 | C8 | C3 | N2 | 21.6° | 0.2° |
| C13 | C8 | C9 | H4 | 179.2° | 179.7° |
| C8 | C13 | C12 | H10 | 179.8° | 179.7° |
| C9 | C8 | C3 | N1 | 21.8° | 0.0° |
| C9 | C8 | C3 | N2 | 161.2° | 180.0° |
| C9 | C8 | C13 | H11 | 179.3° | 180.0° |
| C8 | C3 | N1 | N2 | 177.3° | 179.9° |
| C8 | C3 | N1 | C2 | 176.5° | 179.9° |
| C8 | C3 | N2 | C4 | 176.6° | 180.0° |
| C8 | C3 | N2 | H3 | 3.4° | 0.1° |
| C3 | C8 | C9 | H4 | 3.6° | 0.1° |
| C3 | C8 | C13 | H11 | 3.5° | 0.2° |
| N1 | C3 | N2 | C4 | 0.7° | 0.0° |
| C3 | N1 | C2 | C4 | 0.5° | 0.0° |
| C3 | N1 | C2 | C1 | 178.1° | 180.0° |
| N1 | C3 | N2 | H3 | 179.3° | 180.0° |
| N2 | C3 | N1 | C2 | 0.7° | 0.0° |
| C3 | N2 | C4 | H3 | 180.0° | 179.9° |
| C3 | N2 | C4 | C2 | 0.3° | 0.1° |
| C3 | N2 | C4 | C5 | 178.3° | 180.0° |
| N1 | C2 | C4 | N2 | 0.1° | 0.0° |
| N1 | C2 | C4 | C1 | 178.8° | 180.0° |
| N1 | C2 | C4 | C5 | 178.9° | 180.0° |
| N1 | C2 | C1 | C | 1.2° | 0.0° |
| N1 | C2 | C1 | C7 | 178.4° | 180.0° |
| N2 | C4 | C2 | C5 | 178.8° | 180.0° |
| N2 | C4 | C2 | C1 | 178.7° | 180.0° |
| N2 | C4 | C5 | C6 | 178.2° | 180.0° |
| N2 | C4 | C5 | H5 | 1.8° | 0.0° |
| C4 | C2 | C1 | C | 179.7° | 180.0° |
| C4 | C2 | C1 | C7 | 0.1° | 0.0° |
| C2 | C4 | C5 | C6 | 0.2° | 0.0° |
| C2 | C4 | N2 | H3 | 179.7° | 180.0° |
| C2 | C4 | C5 | H5 | 179.8° | 180.0° |
| C1 | C2 | C4 | C5 | 0.1° | 0.0° |
| C2 | C1 | C | N | 26.9° | 180.0° |
| C2 | C1 | C | O | 153.0° | 0.0° |
| C2 | C1 | C | C7 | 179.6° | 180.0° |
| C2 | C1 | C7 | C6 | 0.1° | 0.0° |
| C2 | C1 | C7 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | N2 | H3 | 1.7° | 0.1° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| N | C | O | C1 | 179.9° | 180.0° |
| N | C | C1 | C7 | 153.5° | 0.0° |
| C | N | H7 | H8 | 180.0° | 179.9° |
| O | C | C1 | C7 | 26.6° | 180.0° |
| O | C | N | H7 | 0.0° | 0.1° |
| O | C | N | H8 | 180.0° | 180.0° |
| C | C1 | C7 | C6 | 179.7° | 180.0° |
| C | C1 | C7 | H2 | 0.3° | 0.0° |
| C1 | C | N | H7 | 179.8° | 179.9° |
| C1 | C | N | H8 | 0.1° | 0.0° |
| C1 | C7 | C6 | C5 | 0.0° | 0.0° |
| C1 | C7 | C6 | H2 | 180.0° | 180.0° |
| C1 | C7 | C6 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| H2 | C7 | C6 | H6 | 0.0° | 0.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| H9 | C11 | C12 | H10 | 0.2° | 0.2° |
| H10 | C12 | C13 | H11 | 0.2° | 0.3° |
| H12 | C15 | C16 | H14 | 173.3° | 165.8° |
| H12 | C15 | C16 | H15 | 52.6° | 45.6° |
| H13 | C15 | C16 | H14 | 53.7° | 45.7° |
| H13 | C15 | C16 | H15 | 67.0° | 74.5° |
