YU2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | sing | 1.48Å | 1.50Å | |
| C2 | N11 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | O5 | sing | 1.36Å | 1.36Å | |
| C4 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | BR9 | sing | 1.89Å | 1.90Å | |
| C8 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| N11 | C12 | sing | 1.46Å | 1.46Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.48Å | |
| C17 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | N19 | doub | 1.32Å | 1.35Å | Aromatic |
| C18 | C26 | sing | 1.41Å | 1.40Å | Aromatic |
| N19 | N20 | sing | 1.28Å | 1.36Å | Aromatic |
| N20 | C21 | sing | 1.47Å | 1.47Å | |
| N20 | C22 | sing | 1.37Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.47Å | 1.46Å | |
| C22 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | O24 | sing | 1.35Å | 1.31Å | |
| C23 | O25 | doub | 1.21Å | 1.23Å | |
| C10 | H31 | sing | 1.08Å | 1.08Å | |
| C15 | H36 | sing | 1.08Å | 1.08Å | |
| C16 | H37 | sing | 1.08Å | 1.08Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.08Å | 1.08Å | |
| C27 | H43 | sing | 1.08Å | 1.08Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.08Å | 1.08Å | |
| C6 | H29 | sing | 1.08Å | 1.08Å | |
| C7 | H30 | sing | 1.08Å | 1.08Å | |
| N11 | H32 | sing | 0.97Å | 1.00Å | |
| O24 | H41 | sing | 0.97Å | 0.95Å | |
| O5 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 120.3° | 120.0° |
| O1 | C2 | N11 | 122.3° | 120.0° |
| C3 | C2 | N11 | 117.4° | 120.0° |
| C2 | C3 | C4 | 124.4° | 120.2° |
| C2 | C3 | C10 | 116.4° | 120.2° |
| C2 | N11 | C12 | 121.4° | 120.0° |
| C2 | N11 | H32 | 119.3° | 120.0° |
| C4 | C3 | C10 | 119.2° | 119.6° |
| C3 | C4 | O5 | 120.9° | 120.1° |
| C3 | C4 | C6 | 119.8° | 119.7° |
| C3 | C10 | C8 | 119.7° | 119.9° |
| C3 | C10 | H31 | 120.2° | 120.1° |
| O5 | C4 | C6 | 119.3° | 120.2° |
| C4 | O5 | H28 | 109.5° | 114.0° |
| C4 | C6 | C7 | 120.4° | 120.1° |
| C4 | C6 | H29 | 119.8° | 119.9° |
| C6 | C7 | C8 | 119.2° | 120.4° |
| C7 | C6 | H29 | 119.8° | 119.9° |
| C6 | C7 | H30 | 120.4° | 119.8° |
| C7 | C8 | BR9 | 119.6° | 119.9° |
| C7 | C8 | C10 | 121.7° | 120.2° |
| C8 | C7 | H30 | 120.4° | 119.8° |
| BR9 | C8 | C10 | 118.7° | 119.9° |
| C8 | C10 | H31 | 120.2° | 120.0° |
| N11 | C12 | C13 | 117.1° | 109.5° |
| N11 | C12 | H33 | 107.5° | 109.5° |
| N11 | C12 | H34 | 107.5° | 109.5° |
| C12 | N11 | H32 | 119.3° | 120.0° |
| C12 | C13 | C14 | 118.5° | 119.9° |
| C12 | C13 | C27 | 122.4° | 119.9° |
| C13 | C12 | H33 | 107.5° | 109.5° |
| C13 | C12 | H34 | 107.5° | 109.5° |
| C14 | C13 | C27 | 119.1° | 120.1° |
| C13 | C14 | C15 | 120.6° | 120.2° |
| C13 | C14 | H35 | 119.7° | 119.9° |
| C13 | C27 | C17 | 120.2° | 119.9° |
| C13 | C27 | H43 | 119.9° | 120.1° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C14 | C15 | H36 | 119.8° | 119.9° |
| C15 | C14 | H35 | 119.7° | 119.9° |
| C15 | C16 | C17 | 120.3° | 119.9° |
| C16 | C15 | H36 | 119.9° | 119.9° |
| C15 | C16 | H37 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.1° |
| C16 | C17 | C27 | 119.4° | 119.8° |
| C17 | C16 | H37 | 119.9° | 120.1° |
| C18 | C17 | C27 | 120.1° | 120.1° |
| C17 | C18 | N19 | 118.7° | 126.2° |
| C17 | C18 | C26 | 130.0° | 126.2° |
| C17 | C27 | H43 | 119.9° | 120.0° |
| N19 | C18 | C26 | 111.3° | 107.6° |
| C18 | N19 | N20 | 104.9° | 110.8° |
| C18 | C26 | C22 | 106.2° | 105.3° |
| C18 | C26 | H42 | 126.9° | 127.4° |
| N19 | N20 | C21 | 119.2° | 125.1° |
| N19 | N20 | C22 | 111.9° | 109.9° |
| C21 | N20 | C22 | 129.0° | 125.1° |
| N20 | C21 | H38 | 109.5° | 109.4° |
| N20 | C21 | H40 | 109.4° | 109.4° |
| N20 | C21 | H39 | 109.4° | 109.5° |
| N20 | C22 | C23 | 124.8° | 126.8° |
| N20 | C22 | C26 | 105.7° | 106.5° |
| C23 | C22 | C26 | 129.5° | 126.8° |
| C22 | C23 | O24 | 112.1° | 120.0° |
| C22 | C23 | O25 | 124.3° | 120.0° |
| C22 | C26 | H42 | 126.9° | 127.3° |
| O24 | C23 | O25 | 123.6° | 120.0° |
| C23 | O24 | H41 | 109.5° | 117.0° |
| H38 | C21 | H40 | 109.5° | 109.5° |
| H38 | C21 | H39 | 109.5° | 109.5° |
| H40 | C21 | H39 | 109.5° | 109.5° |
| H33 | C12 | H34 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | N11 | 178.7° | 179.9° |
| O1 | C2 | C3 | C4 | 178.5° | 0.0° |
| O1 | C2 | C3 | C10 | 0.1° | 180.0° |
| O1 | C2 | N11 | C12 | 1.5° | 0.1° |
| O1 | C2 | N11 | H32 | 178.5° | 180.0° |
| C2 | C3 | C4 | C10 | 178.4° | 180.0° |
| C2 | C3 | C4 | O5 | 0.0° | 0.0° |
| C2 | C3 | C4 | C6 | 179.6° | 180.0° |
| C2 | C3 | C10 | C8 | 179.8° | 179.8° |
| C3 | C2 | N11 | C12 | 179.8° | 180.0° |
| C2 | C3 | C10 | H31 | 0.2° | 0.0° |
| C3 | C2 | N11 | H32 | 0.2° | 0.1° |
| N11 | C2 | C3 | C4 | 2.8° | 180.0° |
| N11 | C2 | C3 | C10 | 178.8° | 0.0° |
| C2 | N11 | C12 | H32 | 180.0° | 179.9° |
| C2 | N11 | C12 | C13 | 96.9° | 180.0° |
| C2 | N11 | C12 | H33 | 24.2° | 60.0° |
| C2 | N11 | C12 | H34 | 142.0° | 60.0° |
| C3 | C4 | O5 | C6 | 179.6° | 179.9° |
| C3 | C4 | C6 | C7 | 0.4° | 0.0° |
| C4 | C3 | C10 | C8 | 1.7° | 0.2° |
| C4 | C3 | C10 | H31 | 178.3° | 180.0° |
| C3 | C4 | C6 | H29 | 179.6° | 179.9° |
| C3 | C4 | O5 | H28 | 180.0° | 90.0° |
| C10 | C3 | C4 | O5 | 178.4° | 180.0° |
| C10 | C3 | C4 | C6 | 1.2° | 0.0° |
| C3 | C10 | C8 | C7 | 1.5° | 0.5° |
| C3 | C10 | C8 | BR9 | 179.2° | 180.0° |
| C3 | C10 | C8 | H31 | 180.0° | 179.7° |
| O5 | C4 | C6 | C7 | 179.2° | 179.9° |
| O5 | C4 | C6 | H29 | 0.8° | 0.0° |
| C4 | C6 | C7 | H29 | 180.0° | 179.9° |
| C4 | C6 | C7 | C8 | 0.1° | 0.3° |
| C4 | C6 | C7 | H30 | 179.8° | 180.0° |
| C6 | C4 | O5 | H28 | 0.4° | 90.0° |
| C6 | C7 | C8 | H30 | 180.0° | 179.7° |
| C6 | C7 | C8 | BR9 | 180.0° | 179.9° |
| C6 | C7 | C8 | C10 | 0.7° | 0.6° |
| C7 | C8 | BR9 | C10 | 179.3° | 179.5° |
| C7 | C8 | C10 | H31 | 178.5° | 179.7° |
| C8 | C7 | C6 | H29 | 179.8° | 179.8° |
| BR9 | C8 | C10 | H31 | 0.8° | 0.2° |
| BR9 | C8 | C7 | H30 | 0.0° | 0.3° |
| C10 | C8 | C7 | H30 | 179.3° | 179.8° |
| N11 | C12 | C13 | H33 | 121.1° | 120.0° |
| N11 | C12 | C13 | H34 | 121.1° | 120.0° |
| N11 | C12 | C13 | C14 | 176.5° | 90.0° |
| N11 | C12 | C13 | C27 | 3.6° | 90.3° |
| N11 | C12 | H33 | H34 | 116.5° | 120.0° |
| C12 | C13 | C14 | C27 | 179.8° | 179.7° |
| C12 | C13 | C14 | C15 | 179.6° | 179.8° |
| C12 | C13 | C27 | C17 | 179.3° | 179.7° |
| C12 | C13 | C27 | H43 | 0.7° | 0.3° |
| C13 | C12 | H33 | H34 | 116.5° | 120.0° |
| C12 | C13 | C14 | H35 | 0.4° | 0.4° |
| C13 | C12 | N11 | H32 | 83.1° | 0.1° |
| C13 | C14 | C15 | H35 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C14 | C13 | C27 | C17 | 0.5° | 0.1° |
| C13 | C14 | C15 | H36 | 179.8° | 180.0° |
| C14 | C13 | C27 | H43 | 179.5° | 179.9° |
| C14 | C13 | C12 | H33 | 55.4° | 150.0° |
| C14 | C13 | C12 | H34 | 62.3° | 30.0° |
| C27 | C13 | C14 | C15 | 0.5° | 0.1° |
| C13 | C27 | C17 | C16 | 1.9° | 0.0° |
| C13 | C27 | C17 | C18 | 178.8° | 180.0° |
| C13 | C27 | C17 | H43 | 180.0° | 180.0° |
| C27 | C13 | C12 | H33 | 124.7° | 29.7° |
| C27 | C13 | C12 | H34 | 117.5° | 149.7° |
| C27 | C13 | C14 | H35 | 179.5° | 180.0° |
| C14 | C15 | C16 | H36 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.2° | 0.1° |
| C14 | C15 | C16 | H37 | 178.8° | 180.0° |
| C15 | C16 | C17 | H37 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 179.1° | 180.0° |
| C15 | C16 | C17 | C27 | 2.2° | 0.0° |
| C16 | C15 | C14 | H35 | 179.8° | 180.0° |
| C16 | C17 | C18 | C27 | 176.8° | 179.9° |
| C16 | C17 | C18 | N19 | 21.5° | 175.0° |
| C16 | C17 | C18 | C26 | 160.7° | 5.3° |
| C17 | C16 | C15 | H36 | 178.8° | 180.0° |
| C16 | C17 | C27 | H43 | 178.1° | 179.9° |
| C17 | C18 | N19 | C26 | 178.2° | 179.7° |
| C17 | C18 | N19 | N20 | 178.8° | 180.0° |
| C17 | C18 | C26 | C22 | 179.0° | 180.0° |
| C18 | C17 | C16 | H37 | 0.9° | 0.1° |
| C17 | C18 | C26 | H42 | 1.0° | 0.0° |
| C18 | C17 | C27 | H43 | 1.3° | 0.0° |
| C27 | C17 | C18 | N19 | 155.3° | 5.0° |
| C27 | C17 | C18 | C26 | 22.5° | 174.7° |
| C27 | C17 | C16 | H37 | 177.7° | 180.0° |
| C18 | N19 | N20 | C21 | 179.4° | 180.0° |
| C18 | N19 | N20 | C22 | 0.1° | 0.2° |
| N19 | C18 | C26 | C22 | 1.1° | 0.3° |
| N19 | C18 | C26 | H42 | 178.9° | 179.8° |
| C26 | C18 | N19 | N20 | 0.6° | 0.3° |
| C18 | C26 | C22 | N20 | 1.1° | 0.2° |
| C18 | C26 | C22 | C23 | 179.9° | 180.0° |
| C18 | C26 | C22 | H42 | 180.0° | 180.0° |
| N19 | N20 | C21 | C22 | 179.1° | 179.8° |
| N19 | N20 | C22 | C23 | 179.9° | 179.8° |
| N19 | N20 | C22 | C26 | 0.8° | 0.0° |
| N19 | N20 | C21 | H38 | 0.0° | 90.0° |
| N19 | N20 | C21 | H40 | 120.0° | 150.0° |
| N19 | N20 | C21 | H39 | 120.0° | 30.0° |
| C21 | N20 | C22 | C23 | 0.9° | 0.0° |
| C21 | N20 | C22 | C26 | 179.9° | 179.8° |
| N20 | C21 | H38 | H40 | 120.0° | 119.9° |
| N20 | C21 | H38 | H39 | 120.0° | 120.0° |
| N20 | C21 | H40 | H39 | 120.0° | 119.9° |
| N20 | C22 | C23 | C26 | 178.9° | 179.8° |
| N20 | C22 | C23 | O24 | 178.3° | 0.3° |
| N20 | C22 | C23 | O25 | 1.4° | 179.8° |
| C22 | N20 | C21 | H38 | 179.1° | 90.2° |
| C22 | N20 | C21 | H40 | 59.1° | 29.8° |
| C22 | N20 | C21 | H39 | 60.8° | 149.8° |
| N20 | C22 | C26 | H42 | 179.0° | 179.9° |
| C22 | C23 | O24 | O25 | 179.7° | 180.0° |
| C23 | C22 | C26 | H42 | 0.1° | 0.1° |
| C22 | C23 | O24 | H41 | 179.7° | 180.0° |
| C26 | C22 | C23 | O24 | 0.6° | 180.0° |
| C26 | C22 | C23 | O25 | 179.7° | 0.0° |
| O25 | C23 | O24 | H41 | 0.0° | 0.1° |
| H36 | C15 | C16 | H37 | 1.2° | 0.1° |
| H36 | C15 | C14 | H35 | 0.2° | 0.1° |
| H38 | C21 | H40 | H39 | 120.0° | 120.1° |
| H33 | C12 | N11 | H32 | 155.8° | 120.0° |
| H34 | C12 | N11 | H32 | 38.0° | 120.0° |
| H29 | C6 | C7 | H30 | 0.2° | 0.1° |
