YUB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | N4 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.34Å | 1.41Å | |
| C2 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N8 | sing | 1.38Å | 1.36Å | |
| N3 | C6 | sing | 1.34Å | 1.37Å | Aromatic |
| N4 | C6 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | C7 | sing | 1.41Å | 1.41Å | |
| C5 | O13 | doub | 1.22Å | 1.23Å | |
| C6 | N10 | sing | 1.39Å | 1.42Å | |
| C7 | C9 | doub | 1.35Å | 1.36Å | |
| N8 | C9 | sing | 1.36Å | 1.38Å | |
| C9 | C18 | sing | 1.51Å | 1.49Å | |
| N10 | C15 | sing | 1.47Å | 1.46Å | |
| N11 | C18 | sing | 1.46Å | 1.44Å | |
| N11 | C14 | sing | 1.40Å | 1.36Å | |
| C12 | C15 | sing | 1.51Å | 1.52Å | |
| C12 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | CL19 | sing | 1.74Å | 1.72Å | |
| C16 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | F20 | sing | 1.35Å | 1.35Å | |
| C17 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.08Å | 1.08Å | |
| C22 | H38 | sing | 1.08Å | 1.08Å | |
| C23 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | H40 | sing | 1.08Å | 1.08Å | |
| C25 | H41 | sing | 1.08Å | 1.08Å | |
| C26 | H42 | sing | 1.08Å | 1.08Å | |
| C27 | H43 | sing | 1.08Å | 1.08Å | |
| C28 | H44 | sing | 1.08Å | 1.08Å | |
| C7 | H29 | sing | 1.08Å | 1.08Å | |
| N10 | H31 | sing | 0.97Å | 1.00Å | |
| N11 | H32 | sing | 0.97Å | 1.00Å | |
| N8 | H30 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | N4 | 109.4° | 106.5° |
| C2 | N1 | C5 | 124.5° | 120.5° |
| N1 | C2 | N3 | 111.4° | 107.6° |
| N1 | C2 | N8 | 119.5° | 120.0° |
| N4 | N1 | C5 | 126.0° | 133.0° |
| N1 | N4 | C6 | 101.1° | 106.9° |
| N1 | C5 | C7 | 113.2° | 119.6° |
| N1 | C5 | O13 | 120.9° | 120.2° |
| N3 | C2 | N8 | 129.1° | 132.3° |
| C2 | N3 | C6 | 101.3° | 109.8° |
| C2 | N8 | C9 | 119.8° | 120.2° |
| C2 | N8 | H30 | 120.1° | 119.8° |
| N3 | C6 | N4 | 116.8° | 109.2° |
| N3 | C6 | N10 | 120.4° | 125.4° |
| N4 | C6 | N10 | 122.8° | 125.4° |
| C7 | C5 | O13 | 125.8° | 120.2° |
| C5 | C7 | C9 | 122.8° | 119.6° |
| C5 | C7 | H29 | 118.6° | 120.2° |
| C6 | N10 | C15 | 121.9° | 120.0° |
| C6 | N10 | H31 | 106.3° | 120.0° |
| C7 | C9 | N8 | 120.1° | 120.1° |
| C7 | C9 | C18 | 118.5° | 120.0° |
| C9 | C7 | H29 | 118.6° | 120.2° |
| N8 | C9 | C18 | 121.4° | 120.0° |
| C9 | N8 | H30 | 120.1° | 120.0° |
| C9 | C18 | N11 | 113.6° | 109.5° |
| C9 | C18 | H36 | 108.4° | 109.5° |
| C9 | C18 | H35 | 108.4° | 109.5° |
| N10 | C15 | C12 | 106.9° | 109.5° |
| N10 | C15 | H33 | 110.1° | 109.5° |
| N10 | C15 | H34 | 110.1° | 109.5° |
| C15 | N10 | H31 | 106.2° | 120.0° |
| C18 | N11 | C14 | 123.8° | 120.0° |
| N11 | C18 | H36 | 108.4° | 109.5° |
| N11 | C18 | H35 | 108.4° | 109.4° |
| C18 | N11 | H32 | 105.7° | 120.0° |
| N11 | C14 | C17 | 119.1° | 120.0° |
| N11 | C14 | C22 | 123.2° | 120.1° |
| C14 | N11 | H32 | 105.8° | 120.0° |
| C15 | C12 | C16 | 122.4° | 120.0° |
| C15 | C12 | C21 | 120.7° | 120.0° |
| C12 | C15 | H33 | 110.1° | 109.5° |
| C12 | C15 | H34 | 110.1° | 109.4° |
| C16 | C12 | C21 | 116.9° | 120.0° |
| C12 | C16 | CL19 | 120.2° | 120.0° |
| C12 | C16 | C23 | 121.8° | 120.0° |
| C12 | C21 | C25 | 121.6° | 120.0° |
| C12 | C21 | H37 | 119.2° | 120.0° |
| C17 | C14 | C22 | 117.7° | 119.9° |
| C14 | C17 | F20 | 117.3° | 120.1° |
| C14 | C17 | C24 | 123.2° | 119.9° |
| C14 | C22 | C28 | 120.0° | 120.0° |
| C14 | C22 | H38 | 120.0° | 120.0° |
| CL19 | C16 | C23 | 118.0° | 120.0° |
| C16 | C23 | C27 | 119.7° | 120.0° |
| C16 | C23 | H39 | 120.1° | 120.0° |
| F20 | C17 | C24 | 119.5° | 120.0° |
| C17 | C24 | C26 | 118.3° | 120.1° |
| C17 | C24 | H40 | 120.8° | 120.0° |
| C21 | C25 | C27 | 120.2° | 120.0° |
| C25 | C21 | H37 | 119.2° | 120.0° |
| C21 | C25 | H41 | 119.9° | 120.0° |
| C22 | C28 | C26 | 120.5° | 120.1° |
| C28 | C22 | H38 | 120.0° | 120.0° |
| C22 | C28 | H44 | 119.7° | 120.0° |
| C23 | C27 | C25 | 119.9° | 120.1° |
| C27 | C23 | H39 | 120.2° | 120.0° |
| C23 | C27 | H43 | 120.1° | 120.0° |
| C24 | C26 | C28 | 120.3° | 120.1° |
| C26 | C24 | H40 | 120.9° | 119.9° |
| C24 | C26 | H42 | 119.9° | 120.0° |
| C27 | C25 | H41 | 119.9° | 120.1° |
| C25 | C27 | H43 | 120.1° | 119.9° |
| C28 | C26 | H42 | 119.9° | 119.9° |
| C26 | C28 | H44 | 119.8° | 119.9° |
| H33 | C15 | H34 | 109.5° | 109.5° |
| H36 | C18 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | N4 | C5 | 179.2° | 179.9° |
| N1 | C2 | N3 | N8 | 179.6° | 179.7° |
| N1 | C2 | N3 | C6 | 0.6° | 0.2° |
| C2 | N1 | N4 | C6 | 0.7° | 0.2° |
| C2 | N1 | C5 | C7 | 0.4° | 0.0° |
| C2 | N1 | C5 | O13 | 179.0° | 179.8° |
| N1 | C2 | N8 | C9 | 0.4° | 0.3° |
| N1 | C2 | N8 | H30 | 179.6° | 179.7° |
| N4 | N1 | C2 | N3 | 0.9° | 0.0° |
| N4 | N1 | C2 | N8 | 179.5° | 179.8° |
| N1 | N4 | C6 | N3 | 0.4° | 0.4° |
| N4 | N1 | C5 | C7 | 179.5° | 180.0° |
| N4 | N1 | C5 | O13 | 0.0° | 0.2° |
| N1 | N4 | C6 | N10 | 179.8° | 180.0° |
| C5 | N1 | C2 | N3 | 179.9° | 180.0° |
| C5 | N1 | C2 | N8 | 0.3° | 0.2° |
| C5 | N1 | N4 | C6 | 179.9° | 179.8° |
| N1 | C5 | C7 | O13 | 179.4° | 179.8° |
| N1 | C5 | C7 | C9 | 0.3° | 0.2° |
| N1 | C5 | C7 | H29 | 179.7° | 179.7° |
| C2 | N3 | C6 | N4 | 0.1° | 0.4° |
| C2 | N3 | C6 | N10 | 179.3° | 180.0° |
| N3 | C2 | N8 | C9 | 179.1° | 180.0° |
| N3 | C2 | N8 | H30 | 0.9° | 0.0° |
| N8 | C2 | N3 | C6 | 179.9° | 180.0° |
| C2 | N8 | C9 | C7 | 1.1° | 0.1° |
| C2 | N8 | C9 | H30 | 180.0° | 180.0° |
| C2 | N8 | C9 | C18 | 178.5° | 179.8° |
| N3 | C6 | N4 | N10 | 179.4° | 179.6° |
| N3 | C6 | N10 | C15 | 5.6° | 180.0° |
| N3 | C6 | N10 | H31 | 116.1° | 0.0° |
| N4 | C6 | N10 | C15 | 175.0° | 0.4° |
| N4 | C6 | N10 | H31 | 63.3° | 179.5° |
| C5 | C7 | C9 | H29 | 180.0° | 179.9° |
| C5 | C7 | C9 | N8 | 1.1° | 0.1° |
| C5 | C7 | C9 | C18 | 178.6° | 180.0° |
| O13 | C5 | C7 | C9 | 179.7° | 180.0° |
| O13 | C5 | C7 | H29 | 0.3° | 0.1° |
| C6 | N10 | C15 | H31 | 121.7° | 180.0° |
| C6 | N10 | C15 | C12 | 77.8° | 180.0° |
| C6 | N10 | C15 | H33 | 41.8° | 60.0° |
| C6 | N10 | C15 | H34 | 162.6° | 60.0° |
| C7 | C9 | N8 | C18 | 179.7° | 179.9° |
| C7 | C9 | C18 | N11 | 122.5° | 115.0° |
| C7 | C9 | C18 | H36 | 116.9° | 125.0° |
| C7 | C9 | C18 | H35 | 1.9° | 5.0° |
| C7 | C9 | N8 | H30 | 178.9° | 179.9° |
| N8 | C9 | C18 | N11 | 57.8° | 65.1° |
| N8 | C9 | C18 | H36 | 62.8° | 54.9° |
| N8 | C9 | C18 | H35 | 178.4° | 174.9° |
| N8 | C9 | C7 | H29 | 178.9° | 179.8° |
| C9 | C18 | N11 | H36 | 120.6° | 120.0° |
| C9 | C18 | N11 | H35 | 120.6° | 120.0° |
| C9 | C18 | N11 | C14 | 71.9° | 180.0° |
| C9 | C18 | H36 | H35 | 118.1° | 120.0° |
| C18 | C9 | C7 | H29 | 1.4° | 0.1° |
| C9 | C18 | N11 | H32 | 50.1° | 0.1° |
| C18 | C9 | N8 | H30 | 1.5° | 0.2° |
| N10 | C15 | C12 | H33 | 119.6° | 120.0° |
| N10 | C15 | C12 | H34 | 119.6° | 120.0° |
| N10 | C15 | C12 | C16 | 179.0° | 79.9° |
| N10 | C15 | C12 | C21 | 0.0° | 100.0° |
| N10 | C15 | H33 | H34 | 121.2° | 120.0° |
| C18 | N11 | C14 | H32 | 121.9° | 179.9° |
| C18 | N11 | C14 | C17 | 179.3° | 180.0° |
| C18 | N11 | C14 | C22 | 1.2° | 0.3° |
| N11 | C18 | H36 | H35 | 118.2° | 120.0° |
| N11 | C14 | C17 | C22 | 179.5° | 179.8° |
| N11 | C14 | C17 | F20 | 0.9° | 0.0° |
| N11 | C14 | C17 | C24 | 178.3° | 179.7° |
| N11 | C14 | C22 | C28 | 179.2° | 179.7° |
| C14 | N11 | C18 | H36 | 167.5° | 59.9° |
| C14 | N11 | C18 | H35 | 48.7° | 60.1° |
| N11 | C14 | C22 | H38 | 0.8° | 0.0° |
| C15 | C12 | C16 | C21 | 179.0° | 180.0° |
| C15 | C12 | C16 | CL19 | 0.6° | 0.1° |
| C15 | C12 | C16 | C23 | 178.8° | 179.7° |
| C15 | C12 | C21 | C25 | 178.3° | 180.0° |
| C12 | C15 | H33 | H34 | 121.2° | 120.0° |
| C15 | C12 | C21 | H37 | 1.7° | 0.3° |
| C12 | C15 | N10 | H31 | 160.5° | 0.0° |
| C12 | C16 | CL19 | C23 | 179.4° | 179.7° |
| C16 | C12 | C21 | C25 | 0.7° | 0.0° |
| C12 | C16 | C23 | C27 | 0.0° | 0.3° |
| C16 | C12 | C15 | H33 | 59.4° | 160.0° |
| C16 | C12 | C15 | H34 | 61.4° | 40.0° |
| C16 | C12 | C21 | H37 | 179.3° | 179.6° |
| C12 | C16 | C23 | H39 | 180.0° | 179.7° |
| C21 | C12 | C16 | CL19 | 179.6° | 180.0° |
| C21 | C12 | C16 | C23 | 0.2° | 0.3° |
| C12 | C21 | C25 | H37 | 180.0° | 179.7° |
| C12 | C21 | C25 | C27 | 1.0° | 0.3° |
| C21 | C12 | C15 | H33 | 119.6° | 20.0° |
| C21 | C12 | C15 | H34 | 119.6° | 140.0° |
| C12 | C21 | C25 | H41 | 179.0° | 179.7° |
| C14 | C17 | F20 | C24 | 179.3° | 179.7° |
| C17 | C14 | C22 | C28 | 0.3° | 0.5° |
| C14 | C17 | C24 | C26 | 1.2° | 0.3° |
| C17 | C14 | C22 | H38 | 179.7° | 179.7° |
| C14 | C17 | C24 | H40 | 178.8° | 179.7° |
| C17 | C14 | N11 | H32 | 58.7° | 0.1° |
| C22 | C14 | C17 | F20 | 179.5° | 179.7° |
| C22 | C14 | C17 | C24 | 1.2° | 0.5° |
| C14 | C22 | C28 | H38 | 180.0° | 179.8° |
| C14 | C22 | C28 | C26 | 0.6° | 0.2° |
| C14 | C22 | C28 | H44 | 179.4° | 180.0° |
| C22 | C14 | N11 | H32 | 120.8° | 179.8° |
| CL19 | C16 | C23 | C27 | 179.4° | 179.9° |
| CL19 | C16 | C23 | H39 | 0.6° | 0.0° |
| C16 | C23 | C27 | H39 | 180.0° | 180.0° |
| C16 | C23 | C27 | C25 | 0.2° | 0.0° |
| C16 | C23 | C27 | H43 | 179.7° | 179.9° |
| F20 | C17 | C24 | C26 | 179.6° | 180.0° |
| F20 | C17 | C24 | H40 | 0.4° | 0.0° |
| C17 | C24 | C26 | H40 | 180.0° | 180.0° |
| C17 | C24 | C26 | C28 | 0.2° | 0.0° |
| C17 | C24 | C26 | H42 | 179.8° | 180.0° |
| C21 | C25 | C27 | C23 | 0.7° | 0.3° |
| C21 | C25 | C27 | H41 | 180.0° | 179.9° |
| C21 | C25 | C27 | H43 | 179.3° | 179.8° |
| C22 | C28 | C26 | C24 | 0.6° | 0.0° |
| C22 | C28 | C26 | H44 | 180.0° | 179.8° |
| C22 | C28 | C26 | H42 | 179.3° | 180.0° |
| C23 | C27 | C25 | H43 | 180.0° | 179.9° |
| C23 | C27 | C25 | H41 | 179.3° | 179.7° |
| C24 | C26 | C28 | H42 | 180.0° | 180.0° |
| C24 | C26 | C28 | H44 | 179.4° | 179.8° |
| C27 | C25 | C21 | H37 | 179.0° | 180.0° |
| C25 | C27 | C23 | H39 | 179.8° | 180.0° |
| C26 | C28 | C22 | H38 | 179.4° | 180.0° |
| C28 | C26 | C24 | H40 | 179.8° | 180.0° |
| H33 | C15 | N10 | H31 | 79.9° | 120.0° |
| H34 | C15 | N10 | H31 | 40.9° | 120.0° |
| H36 | C18 | N11 | H32 | 70.5° | 120.0° |
| H35 | C18 | N11 | H32 | 170.7° | 120.0° |
| H37 | C21 | C25 | H41 | 1.0° | 0.1° |
| H38 | C22 | C28 | H44 | 0.6° | 0.2° |
| H39 | C23 | C27 | H43 | 0.2° | 0.1° |
| H40 | C24 | C26 | H42 | 0.2° | 0.0° |
| H41 | C25 | C27 | H43 | 0.8° | 0.2° |
| H42 | C26 | C28 | H44 | 0.7° | 0.3° |
