Y2U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.21Å | |
| C2 | N3 | sing | 1.35Å | 1.35Å | |
| C2 | C25 | sing | 1.47Å | 1.48Å | |
| N3 | C4 | sing | 1.46Å | 1.48Å | |
| N3 | C8 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C4 | C7 | sing | 1.54Å | 1.54Å | |
| C5 | O6 | sing | 1.44Å | 1.45Å | |
| O6 | C7 | sing | 1.44Å | 1.45Å | |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C9 | N10 | doub | 1.31Å | 1.34Å | Aromatic |
| C9 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| N10 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | N12 | sing | 1.38Å | 1.35Å | |
| C11 | N23 | doub | 1.33Å | 1.34Å | Aromatic |
| N12 | C13 | sing | 1.47Å | 1.45Å | |
| C13 | C14 | sing | 1.54Å | 1.53Å | |
| C13 | C17 | sing | 1.54Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | CL22 | sing | 1.74Å | 1.74Å | |
| N23 | C24 | sing | 1.32Å | 1.33Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | H34 | sing | 1.09Å | 1.10Å | |
| C17 | H38 | sing | 1.09Å | 1.10Å | |
| C17 | H37 | sing | 1.09Å | 1.10Å | |
| C18 | H39 | sing | 1.08Å | 1.08Å | |
| C19 | H40 | sing | 1.08Å | 1.08Å | |
| C21 | H41 | sing | 1.08Å | 1.08Å | |
| C24 | H42 | sing | 1.08Å | 1.08Å | |
| C4 | H26 | sing | 1.09Å | 1.10Å | |
| C5 | H27 | sing | 1.09Å | 1.10Å | |
| C5 | H28 | sing | 1.09Å | 1.10Å | |
| C7 | H30 | sing | 1.09Å | 1.10Å | |
| C7 | H29 | sing | 1.09Å | 1.10Å | |
| C8 | H32 | sing | 1.09Å | 1.10Å | |
| C8 | H31 | sing | 1.09Å | 1.10Å | |
| N12 | H33 | sing | 0.97Å | 1.00Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| C14 | H36 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 124.8° | 124.9° |
| O1 | C2 | C25 | 128.7° | 124.9° |
| N3 | C2 | C25 | 106.5° | 110.3° |
| C2 | N3 | C4 | 122.4° | 125.6° |
| C2 | N3 | C8 | 113.0° | 108.8° |
| C2 | C25 | C9 | 109.2° | 108.4° |
| C2 | C25 | C24 | 135.2° | 133.4° |
| C4 | N3 | C8 | 124.6° | 125.6° |
| N3 | C4 | C5 | 113.1° | 113.8° |
| N3 | C4 | C7 | 121.2° | 113.8° |
| N3 | C4 | H26 | 112.3° | 113.0° |
| N3 | C8 | C9 | 103.2° | 106.3° |
| N3 | C8 | H32 | 111.0° | 110.1° |
| N3 | C8 | H31 | 111.0° | 110.0° |
| C5 | C4 | C7 | 84.5° | 85.8° |
| C4 | C5 | O6 | 91.7° | 85.5° |
| C5 | C4 | H26 | 111.3° | 113.9° |
| C4 | C5 | H27 | 113.7° | 113.9° |
| C4 | C5 | H28 | 113.7° | 113.9° |
| C4 | C7 | O6 | 91.6° | 85.5° |
| C7 | C4 | H26 | 111.3° | 113.9° |
| C4 | C7 | H30 | 113.7° | 113.9° |
| C4 | C7 | H29 | 113.7° | 113.9° |
| C5 | O6 | C7 | 90.8° | 93.3° |
| O6 | C5 | H27 | 113.7° | 113.9° |
| O6 | C5 | H28 | 113.7° | 113.9° |
| O6 | C7 | H30 | 113.7° | 113.9° |
| O6 | C7 | H29 | 113.7° | 113.8° |
| C8 | C9 | N10 | 129.5° | 134.2° |
| C8 | C9 | C25 | 108.1° | 106.3° |
| C9 | C8 | H32 | 111.0° | 110.1° |
| C9 | C8 | H31 | 111.0° | 110.1° |
| N10 | C9 | C25 | 122.3° | 119.5° |
| C9 | N10 | C11 | 116.1° | 120.5° |
| C9 | C25 | C24 | 115.6° | 118.2° |
| N10 | C11 | N12 | 117.2° | 119.0° |
| N10 | C11 | N23 | 126.8° | 121.9° |
| N12 | C11 | N23 | 116.0° | 119.1° |
| C11 | N12 | C13 | 122.9° | 119.9° |
| C11 | N12 | H33 | 106.0° | 120.0° |
| C11 | N23 | C24 | 115.1° | 121.1° |
| N12 | C13 | C14 | 112.5° | 110.8° |
| N12 | C13 | C17 | 113.1° | 110.8° |
| N12 | C13 | H34 | 109.5° | 110.9° |
| C13 | N12 | H33 | 106.0° | 120.0° |
| C14 | C13 | C17 | 104.7° | 102.4° |
| C13 | C14 | C15 | 102.4° | 105.2° |
| C14 | C13 | H34 | 108.4° | 110.8° |
| C13 | C14 | H35 | 111.2° | 110.3° |
| C13 | C14 | H36 | 111.2° | 110.3° |
| C13 | C17 | C16 | 102.4° | 105.2° |
| C17 | C13 | H34 | 108.4° | 110.8° |
| C13 | C17 | H38 | 111.2° | 110.3° |
| C13 | C17 | H37 | 111.2° | 110.4° |
| C14 | C15 | C16 | 110.1° | 109.7° |
| C14 | C15 | C21 | 129.7° | 130.4° |
| C15 | C14 | H35 | 111.2° | 110.3° |
| C15 | C14 | H36 | 111.2° | 110.3° |
| C16 | C15 | C21 | 120.2° | 119.9° |
| C15 | C16 | C17 | 110.3° | 109.7° |
| C15 | C16 | C18 | 119.7° | 119.9° |
| C15 | C21 | C20 | 119.2° | 120.2° |
| C15 | C21 | H41 | 120.4° | 119.9° |
| C17 | C16 | C18 | 129.9° | 130.4° |
| C16 | C17 | H38 | 111.2° | 110.3° |
| C16 | C17 | H37 | 111.2° | 110.3° |
| C16 | C18 | C19 | 120.4° | 120.3° |
| C16 | C18 | H39 | 119.8° | 119.9° |
| C18 | C19 | C20 | 119.0° | 119.9° |
| C19 | C18 | H39 | 119.8° | 119.9° |
| C18 | C19 | H40 | 120.5° | 120.1° |
| C19 | C20 | C21 | 121.5° | 119.9° |
| C19 | C20 | CL22 | 119.4° | 120.1° |
| C20 | C19 | H40 | 120.5° | 120.0° |
| C21 | C20 | CL22 | 119.1° | 120.0° |
| C20 | C21 | H41 | 120.4° | 119.9° |
| N23 | C24 | C25 | 124.0° | 118.7° |
| N23 | C24 | H42 | 118.0° | 120.7° |
| C25 | C24 | H42 | 118.0° | 120.6° |
| H38 | C17 | H37 | 109.5° | 110.3° |
| H27 | C5 | H28 | 109.5° | 113.1° |
| H30 | C7 | H29 | 109.5° | 113.2° |
| H32 | C8 | H31 | 109.5° | 110.1° |
| H35 | C14 | H36 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C25 | 178.1° | 180.0° |
| O1 | C2 | N3 | C4 | 1.5° | 0.0° |
| O1 | C2 | N3 | C8 | 178.9° | 180.0° |
| O1 | C2 | C25 | C9 | 178.3° | 180.0° |
| O1 | C2 | C25 | C24 | 1.5° | 0.0° |
| C2 | N3 | C4 | C8 | 179.5° | 180.0° |
| C2 | N3 | C4 | C5 | 108.3° | 60.0° |
| C2 | N3 | C4 | C7 | 153.8° | 36.2° |
| C2 | N3 | C8 | C9 | 0.9° | 0.0° |
| N3 | C2 | C25 | C9 | 0.3° | 0.0° |
| N3 | C2 | C25 | C24 | 179.5° | 180.0° |
| C2 | N3 | C4 | H26 | 18.7° | 168.1° |
| C2 | N3 | C8 | H32 | 119.9° | 119.2° |
| C2 | N3 | C8 | H31 | 118.1° | 119.2° |
| C25 | C2 | N3 | C4 | 179.6° | 180.0° |
| C25 | C2 | N3 | C8 | 0.8° | 0.0° |
| C2 | C25 | C9 | C8 | 0.2° | 0.0° |
| C2 | C25 | C9 | N10 | 178.8° | 179.7° |
| C2 | C25 | C9 | C24 | 179.8° | 180.0° |
| C2 | C25 | C24 | N23 | 179.7° | 179.7° |
| C2 | C25 | C24 | H42 | 0.3° | 0.1° |
| N3 | C4 | C5 | C7 | 121.7° | 114.2° |
| N3 | C4 | C5 | H26 | 127.5° | 131.4° |
| N3 | C4 | C7 | H26 | 135.4° | 131.5° |
| N3 | C4 | C5 | O6 | 113.2° | 136.8° |
| N3 | C4 | C7 | O6 | 105.3° | 136.8° |
| C4 | N3 | C8 | C9 | 179.5° | 180.0° |
| N3 | C4 | C5 | H27 | 129.9° | 109.1° |
| N3 | C4 | C5 | H28 | 3.7° | 22.6° |
| N3 | C4 | C7 | H30 | 11.6° | 22.7° |
| N3 | C4 | C7 | H29 | 137.8° | 109.1° |
| C4 | N3 | C8 | H32 | 60.6° | 60.8° |
| C4 | N3 | C8 | H31 | 61.5° | 60.8° |
| C8 | N3 | C4 | C5 | 71.2° | 120.0° |
| C8 | N3 | C4 | C7 | 26.7° | 143.8° |
| N3 | C8 | C9 | H32 | 119.0° | 119.2° |
| N3 | C8 | C9 | H31 | 119.0° | 119.1° |
| N3 | C8 | C9 | N10 | 179.0° | 179.7° |
| N3 | C8 | C9 | C25 | 0.7° | 0.0° |
| C8 | N3 | C4 | H26 | 161.7° | 11.9° |
| N3 | C8 | H32 | H31 | 122.9° | 121.5° |
| C5 | C4 | C7 | H26 | 110.8° | 114.3° |
| C4 | C5 | O6 | H27 | 116.9° | 114.2° |
| C4 | C5 | O6 | H28 | 116.9° | 114.2° |
| C5 | C4 | C7 | O6 | 8.5° | 22.6° |
| C4 | C5 | H27 | H28 | 128.4° | 132.1° |
| C5 | C4 | C7 | H30 | 125.4° | 91.6° |
| C5 | C4 | C7 | H29 | 108.4° | 136.7° |
| C4 | C7 | O6 | H30 | 116.9° | 114.1° |
| C4 | C7 | O6 | H29 | 116.9° | 114.1° |
| C7 | C4 | C5 | H27 | 108.4° | 136.7° |
| C7 | C4 | C5 | H28 | 125.4° | 91.6° |
| C4 | C7 | H30 | H29 | 128.4° | 132.1° |
| O6 | C5 | C4 | H26 | 119.3° | 91.8° |
| O6 | C5 | H27 | H28 | 128.4° | 132.0° |
| C5 | O6 | C7 | H30 | 125.8° | 90.0° |
| C5 | O6 | C7 | H29 | 107.9° | 138.3° |
| O6 | C7 | C4 | H26 | 119.3° | 91.7° |
| C7 | O6 | C5 | H27 | 107.9° | 138.4° |
| C7 | O6 | C5 | H28 | 125.9° | 90.0° |
| O6 | C7 | H30 | H29 | 128.5° | 132.0° |
| C8 | C9 | N10 | C25 | 178.2° | 179.6° |
| C8 | C9 | N10 | C11 | 179.7° | 179.6° |
| C8 | C9 | C25 | C24 | 179.9° | 180.0° |
| C9 | C8 | H32 | H31 | 122.9° | 121.6° |
| C9 | N10 | C11 | N12 | 179.6° | 180.0° |
| C9 | N10 | C11 | N23 | 0.7° | 0.2° |
| N10 | C9 | C25 | C24 | 1.4° | 0.3° |
| N10 | C9 | C8 | H32 | 62.0° | 60.4° |
| N10 | C9 | C8 | H31 | 60.1° | 61.2° |
| C25 | C9 | N10 | C11 | 1.5° | 0.1° |
| C9 | C25 | C24 | N23 | 0.5° | 0.2° |
| C9 | C25 | C24 | H42 | 179.5° | 180.0° |
| C25 | C9 | C8 | H32 | 119.6° | 119.2° |
| C25 | C9 | C8 | H31 | 118.3° | 119.2° |
| N10 | C11 | N12 | N23 | 179.7° | 179.8° |
| N10 | C11 | N12 | C13 | 0.9° | 179.8° |
| N10 | C11 | N23 | C24 | 0.1° | 0.2° |
| N10 | C11 | N12 | H33 | 121.0° | 0.2° |
| C11 | N12 | C13 | H33 | 121.9° | 180.0° |
| C11 | N12 | C13 | C14 | 157.7° | 155.0° |
| C11 | N12 | C13 | C17 | 83.9° | 92.0° |
| N12 | C11 | N23 | C24 | 179.6° | 180.0° |
| C11 | N12 | C13 | H34 | 37.1° | 31.5° |
| N23 | C11 | N12 | C13 | 179.5° | 0.0° |
| C11 | N23 | C24 | C25 | 0.2° | 0.0° |
| C11 | N23 | C24 | H42 | 179.8° | 179.8° |
| N23 | C11 | N12 | H33 | 58.7° | 180.0° |
| N12 | C13 | C14 | C17 | 123.2° | 118.2° |
| N12 | C13 | C14 | H34 | 121.2° | 123.6° |
| N12 | C13 | C17 | H34 | 121.7° | 123.6° |
| N12 | C13 | C14 | C15 | 153.5° | 144.6° |
| N12 | C13 | C17 | C16 | 153.0° | 144.6° |
| N12 | C13 | C17 | H38 | 34.1° | 25.7° |
| N12 | C13 | C17 | H37 | 88.2° | 96.5° |
| N12 | C13 | C14 | H35 | 87.7° | 96.5° |
| N12 | C13 | C14 | H36 | 34.7° | 25.6° |
| C14 | C13 | C17 | H34 | 115.5° | 118.2° |
| C13 | C14 | C15 | H35 | 118.8° | 119.0° |
| C13 | C14 | C15 | H36 | 118.8° | 119.0° |
| C13 | C14 | C15 | C16 | 19.2° | 17.2° |
| C13 | C14 | C15 | C21 | 158.6° | 162.7° |
| C14 | C13 | C17 | C16 | 30.1° | 26.3° |
| C14 | C13 | C17 | H38 | 88.8° | 92.6° |
| C14 | C13 | C17 | H37 | 149.0° | 145.3° |
| C14 | C13 | N12 | H33 | 35.8° | 25.0° |
| C13 | C14 | H35 | H36 | 123.3° | 122.1° |
| C17 | C13 | C14 | C15 | 30.3° | 26.3° |
| C13 | C17 | C16 | C15 | 19.0° | 17.2° |
| C13 | C17 | C16 | H38 | 118.9° | 118.9° |
| C13 | C17 | C16 | H37 | 118.8° | 119.0° |
| C13 | C17 | C16 | C18 | 160.0° | 162.8° |
| C13 | C17 | H38 | H37 | 123.2° | 122.2° |
| C17 | C13 | N12 | H33 | 154.2° | 87.9° |
| C17 | C13 | C14 | H35 | 149.1° | 145.3° |
| C17 | C13 | C14 | H36 | 88.6° | 92.6° |
| C14 | C15 | C16 | C21 | 178.1° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | C18 | 179.3° | 180.0° |
| C14 | C15 | C21 | C20 | 179.7° | 180.0° |
| C15 | C14 | C13 | H34 | 85.3° | 91.9° |
| C14 | C15 | C21 | H41 | 0.4° | 0.1° |
| C15 | C14 | H35 | H36 | 123.3° | 122.1° |
| C15 | C16 | C17 | C18 | 179.0° | 180.0° |
| C15 | C16 | C18 | C19 | 0.0° | 0.0° |
| C16 | C15 | C21 | C20 | 2.0° | 0.1° |
| C15 | C16 | C17 | H38 | 99.9° | 101.8° |
| C15 | C16 | C17 | H37 | 137.8° | 136.2° |
| C15 | C16 | C18 | H39 | 179.9° | 179.9° |
| C16 | C15 | C21 | H41 | 178.0° | 180.0° |
| C16 | C15 | C14 | H35 | 138.1° | 136.2° |
| C16 | C15 | C14 | H36 | 99.6° | 101.8° |
| C21 | C15 | C16 | C17 | 177.9° | 179.9° |
| C21 | C15 | C16 | C18 | 1.2° | 0.1° |
| C15 | C21 | C20 | C19 | 1.6° | 0.1° |
| C15 | C21 | C20 | H41 | 180.0° | 179.9° |
| C15 | C21 | C20 | CL22 | 179.2° | 180.0° |
| C21 | C15 | C14 | H35 | 39.8° | 43.8° |
| C21 | C15 | C14 | H36 | 82.5° | 78.3° |
| C17 | C16 | C18 | C19 | 178.9° | 179.9° |
| C16 | C17 | C13 | H34 | 85.4° | 91.9° |
| C16 | C17 | H38 | H37 | 123.3° | 122.0° |
| C17 | C16 | C18 | H39 | 1.1° | 0.0° |
| C16 | C18 | C19 | H39 | 180.0° | 179.9° |
| C16 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C16 | C17 | H38 | 81.2° | 78.3° |
| C18 | C16 | C17 | H37 | 41.1° | 43.8° |
| C16 | C18 | C19 | H40 | 179.5° | 180.0° |
| C18 | C19 | C20 | H40 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C18 | C19 | C20 | CL22 | 179.6° | 180.0° |
| C19 | C20 | C21 | CL22 | 179.2° | 180.0° |
| C20 | C19 | C18 | H39 | 179.5° | 179.9° |
| C19 | C20 | C21 | H41 | 178.4° | 180.0° |
| C21 | C20 | C19 | H40 | 179.6° | 180.0° |
| CL22 | C20 | C19 | H40 | 0.4° | 0.0° |
| CL22 | C20 | C21 | H41 | 0.8° | 0.1° |
| N23 | C24 | C25 | H42 | 180.0° | 179.8° |
| H34 | C13 | C17 | H38 | 155.8° | 149.2° |
| H34 | C13 | C17 | H37 | 33.5° | 27.1° |
| H34 | C13 | N12 | H33 | 84.7° | 148.5° |
| H34 | C13 | C14 | H35 | 33.6° | 27.1° |
| H34 | C13 | C14 | H36 | 155.9° | 149.2° |
| H39 | C18 | C19 | H40 | 0.5° | 0.1° |
| H26 | C4 | C5 | H27 | 2.4° | 22.4° |
| H26 | C4 | C5 | H28 | 123.8° | 154.1° |
| H26 | C4 | C7 | H30 | 123.8° | 154.2° |
| H26 | C4 | C7 | H29 | 2.4° | 22.4° |
