YQQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.71Å | 1.80Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.71Å | Aromatic |
| C2 | N3 | doub | 1.30Å | 1.33Å | Aromatic |
| C2 | N10 | sing | 1.39Å | 1.38Å | |
| N3 | C4 | sing | 1.32Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C7 | O8 | doub | 1.21Å | 1.24Å | |
| C7 | O9 | sing | 1.34Å | 1.38Å | |
| N10 | C11 | sing | 1.40Å | 1.43Å | |
| C11 | C12 | doub | 1.39Å | 1.44Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | N18 | sing | 1.46Å | 1.48Å | |
| N18 | C19 | sing | 1.35Å | 1.40Å | |
| C19 | C20 | sing | 1.48Å | 1.47Å | |
| C19 | O28 | doub | 1.22Å | 1.27Å | |
| C20 | C21 | doub | 1.40Å | 1.43Å | Aromatic |
| C20 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.32Å | |
| C21 | C23 | sing | 1.39Å | 1.44Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | BR26 | sing | 1.89Å | 1.95Å | |
| C25 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H36 | sing | 1.08Å | 1.08Å | |
| C16 | H37 | sing | 1.08Å | 1.08Å | |
| C17 | H39 | sing | 1.09Å | 1.10Å | |
| C17 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.08Å | 1.08Å | |
| C24 | H43 | sing | 1.08Å | 1.08Å | |
| C27 | H44 | sing | 1.08Å | 1.08Å | |
| C12 | H34 | sing | 1.08Å | 1.08Å | |
| C14 | H35 | sing | 1.08Å | 1.08Å | |
| C5 | H29 | sing | 1.08Å | 1.08Å | |
| C6 | H31 | sing | 1.09Å | 1.10Å | |
| C6 | H30 | sing | 1.09Å | 1.10Å | |
| N10 | H33 | sing | 0.97Å | 1.00Å | |
| N18 | H40 | sing | 0.97Å | 1.00Å | |
| O22 | H41 | sing | 0.97Å | 0.95Å | |
| O9 | H32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 89.0° | 90.3° |
| S1 | C2 | N3 | 114.2° | 110.1° |
| S1 | C2 | N10 | 128.3° | 125.0° |
| S1 | C5 | C4 | 111.3° | 108.1° |
| S1 | C5 | H29 | 124.4° | 125.9° |
| N3 | C2 | N10 | 117.5° | 124.9° |
| C2 | N3 | C4 | 109.0° | 116.9° |
| C2 | N10 | C11 | 130.1° | 120.0° |
| C2 | N10 | H33 | 115.0° | 120.1° |
| N3 | C4 | C5 | 116.6° | 114.6° |
| N3 | C4 | C6 | 117.0° | 122.7° |
| C5 | C4 | C6 | 126.4° | 122.7° |
| C4 | C5 | H29 | 124.3° | 126.0° |
| C4 | C6 | C7 | 107.2° | 109.5° |
| C4 | C6 | H31 | 110.0° | 109.5° |
| C4 | C6 | H30 | 110.0° | 109.5° |
| C6 | C7 | O8 | 127.8° | 120.0° |
| C6 | C7 | O9 | 112.7° | 120.0° |
| C7 | C6 | H31 | 110.0° | 109.5° |
| C7 | C6 | H30 | 110.0° | 109.4° |
| O8 | C7 | O9 | 119.4° | 120.0° |
| C7 | O9 | H32 | 109.5° | 117.0° |
| N10 | C11 | C12 | 121.2° | 120.0° |
| N10 | C11 | C16 | 119.7° | 120.1° |
| C11 | N10 | H33 | 114.9° | 120.0° |
| C12 | C11 | C16 | 119.0° | 119.9° |
| C11 | C12 | C13 | 120.7° | 119.9° |
| C11 | C12 | H34 | 119.6° | 120.0° |
| C11 | C16 | C15 | 119.4° | 119.9° |
| C11 | C16 | H37 | 120.3° | 120.1° |
| C12 | C13 | C14 | 119.1° | 120.1° |
| C12 | C13 | C17 | 123.0° | 119.9° |
| C13 | C12 | H34 | 119.7° | 120.0° |
| C14 | C13 | C17 | 117.8° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C13 | C14 | H35 | 119.9° | 120.0° |
| C13 | C17 | N18 | 109.5° | 109.5° |
| C13 | C17 | H39 | 109.5° | 109.5° |
| C13 | C17 | H38 | 109.5° | 109.4° |
| C14 | C15 | C16 | 121.6° | 120.1° |
| C14 | C15 | H36 | 119.2° | 119.9° |
| C15 | C14 | H35 | 119.9° | 119.9° |
| C16 | C15 | H36 | 119.2° | 120.0° |
| C15 | C16 | H37 | 120.3° | 119.9° |
| C17 | N18 | C19 | 123.6° | 120.0° |
| N18 | C17 | H39 | 109.4° | 109.5° |
| N18 | C17 | H38 | 109.4° | 109.5° |
| C17 | N18 | H40 | 118.3° | 120.0° |
| N18 | C19 | C20 | 120.3° | 120.0° |
| N18 | C19 | O28 | 122.8° | 120.0° |
| C19 | N18 | H40 | 118.2° | 120.0° |
| C20 | C19 | O28 | 116.9° | 120.0° |
| C19 | C20 | C21 | 121.7° | 120.2° |
| C19 | C20 | C27 | 120.1° | 120.2° |
| C21 | C20 | C27 | 118.2° | 119.6° |
| C20 | C21 | O22 | 125.4° | 120.2° |
| C20 | C21 | C23 | 120.7° | 119.7° |
| C20 | C27 | C25 | 120.0° | 119.9° |
| C20 | C27 | H44 | 120.0° | 120.0° |
| O22 | C21 | C23 | 113.9° | 120.1° |
| C21 | O22 | H41 | 109.5° | 114.0° |
| C21 | C23 | C24 | 119.7° | 120.1° |
| C21 | C23 | H42 | 120.1° | 119.9° |
| C23 | C24 | C25 | 118.0° | 120.4° |
| C24 | C23 | H42 | 120.1° | 119.9° |
| C23 | C24 | H43 | 121.0° | 119.8° |
| C24 | C25 | BR26 | 120.3° | 119.9° |
| C24 | C25 | C27 | 123.4° | 120.3° |
| C25 | C24 | H43 | 121.0° | 119.8° |
| BR26 | C25 | C27 | 116.3° | 119.8° |
| C25 | C27 | H44 | 120.0° | 120.1° |
| H39 | C17 | H38 | 109.5° | 109.4° |
| H31 | C6 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | N3 | N10 | 179.9° | 179.7° |
| S1 | C2 | N3 | C4 | 0.2° | 0.2° |
| C2 | S1 | C5 | C4 | 0.3° | 0.2° |
| S1 | C2 | N10 | C11 | 25.2° | 6.0° |
| C2 | S1 | C5 | H29 | 179.7° | 179.7° |
| S1 | C2 | N10 | H33 | 154.9° | 173.9° |
| C5 | S1 | C2 | N3 | 0.3° | 0.0° |
| C5 | S1 | C2 | N10 | 179.6° | 179.7° |
| S1 | C5 | C4 | N3 | 0.2° | 0.4° |
| S1 | C5 | C4 | H29 | 180.0° | 179.9° |
| S1 | C5 | C4 | C6 | 176.4° | 180.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.4° |
| C2 | N3 | C4 | C6 | 176.5° | 180.0° |
| N3 | C2 | N10 | C11 | 154.7° | 173.7° |
| N3 | C2 | N10 | H33 | 25.3° | 6.4° |
| N10 | C2 | N3 | C4 | 179.7° | 180.0° |
| C2 | N10 | C11 | H33 | 180.0° | 179.9° |
| C2 | N10 | C11 | C12 | 28.5° | 36.6° |
| C2 | N10 | C11 | C16 | 155.3° | 143.3° |
| N3 | C4 | C5 | C6 | 176.1° | 179.6° |
| N3 | C4 | C6 | C7 | 73.8° | 55.5° |
| N3 | C4 | C5 | H29 | 179.7° | 179.6° |
| N3 | C4 | C6 | H31 | 166.5° | 64.5° |
| N3 | C4 | C6 | H30 | 45.8° | 175.4° |
| C5 | C4 | C6 | C7 | 102.3° | 125.0° |
| C5 | C4 | C6 | H31 | 17.4° | 115.0° |
| C5 | C4 | C6 | H30 | 138.0° | 5.0° |
| C4 | C6 | C7 | H31 | 119.7° | 120.0° |
| C4 | C6 | C7 | H30 | 119.6° | 120.0° |
| C4 | C6 | C7 | O8 | 112.7° | 0.0° |
| C4 | C6 | C7 | O9 | 65.5° | 180.0° |
| C6 | C4 | C5 | H29 | 3.6° | 0.0° |
| C4 | C6 | H31 | H30 | 121.0° | 120.0° |
| C6 | C7 | O8 | O9 | 178.0° | 180.0° |
| C7 | C6 | H31 | H30 | 121.0° | 120.0° |
| C6 | C7 | O9 | H32 | 178.3° | 180.0° |
| O8 | C7 | C6 | H31 | 127.6° | 120.0° |
| O8 | C7 | C6 | H30 | 6.9° | 120.0° |
| O8 | C7 | O9 | H32 | 0.0° | 0.0° |
| O9 | C7 | C6 | H31 | 54.2° | 60.0° |
| O9 | C7 | C6 | H30 | 174.9° | 60.0° |
| N10 | C11 | C12 | C16 | 176.2° | 179.9° |
| N10 | C11 | C12 | C13 | 176.3° | 179.8° |
| N10 | C11 | C16 | C15 | 176.6° | 179.8° |
| N10 | C11 | C16 | H37 | 3.4° | 0.2° |
| N10 | C11 | C12 | H34 | 3.7° | 0.1° |
| C11 | C12 | C13 | H34 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | C17 | 179.1° | 179.9° |
| C12 | C11 | C16 | C15 | 0.3° | 0.1° |
| C12 | C11 | C16 | H37 | 179.7° | 179.9° |
| C12 | C11 | N10 | H33 | 151.5° | 143.5° |
| C16 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C16 | C15 | C14 | 0.4° | 0.1° |
| C11 | C16 | C15 | H37 | 180.0° | 180.0° |
| C11 | C16 | C15 | H36 | 179.6° | 180.0° |
| C16 | C11 | C12 | H34 | 179.9° | 180.0° |
| C16 | C11 | N10 | H33 | 24.7° | 36.6° |
| C12 | C13 | C14 | C17 | 179.2° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C17 | N18 | 7.9° | 90.0° |
| C12 | C13 | C17 | H39 | 112.1° | 30.0° |
| C12 | C13 | C17 | H38 | 127.9° | 150.0° |
| C12 | C13 | C14 | H35 | 179.9° | 180.0° |
| C13 | C14 | C15 | H35 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C17 | N18 | 171.3° | 89.9° |
| C13 | C14 | C15 | H36 | 179.9° | 179.9° |
| C14 | C13 | C17 | H39 | 68.7° | 150.0° |
| C14 | C13 | C17 | H38 | 51.3° | 30.1° |
| C14 | C13 | C12 | H34 | 179.9° | 180.0° |
| C17 | C13 | C14 | C15 | 179.1° | 179.9° |
| C13 | C17 | N18 | H39 | 120.0° | 120.0° |
| C13 | C17 | N18 | H38 | 120.0° | 120.0° |
| C13 | C17 | N18 | C19 | 78.8° | 179.9° |
| C13 | C17 | H39 | H38 | 120.0° | 119.9° |
| C17 | C13 | C12 | H34 | 0.9° | 0.0° |
| C17 | C13 | C14 | H35 | 0.9° | 0.1° |
| C13 | C17 | N18 | H40 | 101.2° | 0.0° |
| C14 | C15 | C16 | H36 | 180.0° | 179.9° |
| C14 | C15 | C16 | H37 | 179.6° | 179.9° |
| C16 | C15 | C14 | H35 | 179.9° | 179.9° |
| C17 | N18 | C19 | H40 | 180.0° | 179.9° |
| C17 | N18 | C19 | C20 | 179.2° | 180.0° |
| C17 | N18 | C19 | O28 | 2.3° | 0.1° |
| N18 | C17 | H39 | H38 | 120.0° | 120.0° |
| N18 | C19 | C20 | O28 | 178.5° | 179.9° |
| N18 | C19 | C20 | C21 | 0.7° | 180.0° |
| N18 | C19 | C20 | C27 | 179.4° | 0.4° |
| C19 | N18 | C17 | H39 | 161.2° | 60.0° |
| C19 | N18 | C17 | H38 | 41.2° | 60.0° |
| C19 | C20 | C21 | C27 | 178.8° | 179.7° |
| C19 | C20 | C21 | O22 | 2.6° | 0.1° |
| C19 | C20 | C21 | C23 | 179.2° | 180.0° |
| C19 | C20 | C27 | C25 | 178.3° | 179.7° |
| C19 | C20 | C27 | H44 | 1.7° | 0.1° |
| C20 | C19 | N18 | H40 | 0.8° | 0.1° |
| O28 | C19 | C20 | C21 | 177.9° | 0.1° |
| O28 | C19 | C20 | C27 | 0.8° | 179.7° |
| O28 | C19 | N18 | H40 | 177.7° | 180.0° |
| C20 | C21 | O22 | C23 | 176.7° | 180.0° |
| C20 | C21 | C23 | C24 | 1.0° | 0.0° |
| C21 | C20 | C27 | C25 | 0.5° | 0.6° |
| C20 | C21 | C23 | H42 | 179.0° | 180.0° |
| C21 | C20 | C27 | H44 | 179.5° | 179.8° |
| C20 | C21 | O22 | H41 | 180.0° | 89.9° |
| C27 | C20 | C21 | O22 | 176.1° | 179.7° |
| C27 | C20 | C21 | C23 | 0.4° | 0.3° |
| C20 | C27 | C25 | C24 | 0.9° | 0.7° |
| C20 | C27 | C25 | BR26 | 178.9° | 179.7° |
| C20 | C27 | C25 | H44 | 180.0° | 179.6° |
| O22 | C21 | C23 | C24 | 175.9° | 179.9° |
| O22 | C21 | C23 | H42 | 4.1° | 0.0° |
| C21 | C23 | C24 | H42 | 180.0° | 180.0° |
| C21 | C23 | C24 | C25 | 0.6° | 0.0° |
| C21 | C23 | C24 | H43 | 179.4° | 179.9° |
| C23 | C21 | O22 | H41 | 3.3° | 90.1° |
| C23 | C24 | C25 | H43 | 180.0° | 179.9° |
| C23 | C24 | C25 | BR26 | 179.4° | 180.0° |
| C23 | C24 | C25 | C27 | 0.3° | 0.3° |
| C24 | C25 | BR26 | C27 | 179.7° | 179.7° |
| C25 | C24 | C23 | H42 | 179.4° | 180.0° |
| C24 | C25 | C27 | H44 | 179.1° | 179.8° |
| BR26 | C25 | C24 | H43 | 0.6° | 0.1° |
| BR26 | C25 | C27 | H44 | 1.1° | 0.1° |
| C27 | C25 | C24 | H43 | 179.7° | 179.6° |
| H36 | C15 | C16 | H37 | 0.4° | 0.0° |
| H36 | C15 | C14 | H35 | 0.1° | 0.1° |
| H39 | C17 | N18 | H40 | 18.8° | 120.1° |
| H38 | C17 | N18 | H40 | 138.8° | 120.0° |
| H42 | C23 | C24 | H43 | 0.7° | 0.1° |
