YPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.49Å | |
| C3 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | N5 | sing | 1.35Å | 1.33Å | |
| C4 | O20 | doub | 1.22Å | 1.23Å | |
| N5 | C6 | sing | 1.46Å | 1.45Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | F19 | sing | 1.35Å | 1.36Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.48Å | 1.47Å | |
| C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C14 | N15 | sing | 1.35Å | 1.34Å | Aromatic |
| N15 | N16 | sing | 1.40Å | 1.35Å | Aromatic |
| N15 | C18 | sing | 1.47Å | 1.46Å | |
| N16 | C17 | doub | 1.31Å | 1.32Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | BR23 | sing | 1.89Å | 1.90Å | |
| C22 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | H31 | sing | 1.08Å | 1.08Å | |
| C17 | H34 | sing | 1.08Å | 1.08Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.08Å | 1.08Å | |
| C24 | H39 | sing | 1.08Å | 1.08Å | |
| C25 | H40 | sing | 1.08Å | 1.08Å | |
| C12 | H32 | sing | 1.08Å | 1.08Å | |
| C14 | H33 | sing | 1.08Å | 1.08Å | |
| C6 | H28 | sing | 1.09Å | 1.10Å | |
| C6 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H30 | sing | 1.08Å | 1.08Å | |
| N5 | H27 | sing | 0.97Å | 1.00Å | |
| O1 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 121.7° | 120.2° |
| O1 | C2 | C25 | 118.5° | 120.1° |
| C2 | O1 | H26 | 109.5° | 114.0° |
| C3 | C2 | C25 | 119.8° | 119.7° |
| C2 | C3 | C4 | 127.5° | 120.2° |
| C2 | C3 | C21 | 119.0° | 119.7° |
| C2 | C25 | C24 | 120.5° | 120.1° |
| C2 | C25 | H40 | 119.8° | 119.9° |
| C4 | C3 | C21 | 113.5° | 120.2° |
| C3 | C4 | N5 | 117.0° | 120.0° |
| C3 | C4 | O20 | 120.8° | 120.0° |
| C3 | C21 | C22 | 119.7° | 119.9° |
| C3 | C21 | H38 | 120.2° | 120.1° |
| N5 | C4 | O20 | 122.3° | 120.0° |
| C4 | N5 | C6 | 120.6° | 120.0° |
| C4 | N5 | H27 | 119.7° | 120.0° |
| N5 | C6 | C7 | 108.9° | 109.5° |
| N5 | C6 | H28 | 109.6° | 109.5° |
| N5 | C6 | H29 | 109.6° | 109.5° |
| C6 | N5 | H27 | 119.7° | 120.0° |
| C6 | C7 | C8 | 122.2° | 120.0° |
| C6 | C7 | C12 | 120.2° | 120.0° |
| C7 | C6 | H28 | 109.6° | 109.4° |
| C7 | C6 | H29 | 109.6° | 109.5° |
| C8 | C7 | C12 | 117.5° | 120.1° |
| C7 | C8 | C9 | 123.1° | 120.1° |
| C7 | C8 | F19 | 117.9° | 119.9° |
| C7 | C12 | C11 | 121.3° | 120.0° |
| C7 | C12 | H32 | 119.4° | 120.1° |
| C9 | C8 | F19 | 119.1° | 119.9° |
| C8 | C9 | C10 | 118.6° | 120.1° |
| C8 | C9 | H30 | 120.7° | 119.9° |
| C9 | C10 | C11 | 120.4° | 119.9° |
| C9 | C10 | H31 | 119.8° | 120.0° |
| C10 | C9 | H30 | 120.7° | 119.9° |
| C10 | C11 | C12 | 119.1° | 119.8° |
| C10 | C11 | C13 | 121.2° | 120.1° |
| C11 | C10 | H31 | 119.8° | 120.0° |
| C12 | C11 | C13 | 119.7° | 120.1° |
| C11 | C12 | H32 | 119.4° | 120.0° |
| C11 | C13 | C14 | 126.2° | 126.2° |
| C11 | C13 | C17 | 129.6° | 126.2° |
| C14 | C13 | C17 | 104.2° | 107.6° |
| C13 | C14 | N15 | 107.1° | 107.6° |
| C13 | C14 | H33 | 126.4° | 126.2° |
| C13 | C17 | N16 | 112.2° | 108.1° |
| C13 | C17 | H34 | 123.9° | 125.9° |
| C14 | N15 | N16 | 112.3° | 108.2° |
| C14 | N15 | C18 | 127.8° | 125.9° |
| N15 | C14 | H33 | 126.4° | 126.2° |
| N16 | N15 | C18 | 119.9° | 125.8° |
| N15 | N16 | C17 | 104.2° | 108.5° |
| N15 | C18 | H35 | 109.5° | 109.5° |
| N15 | C18 | H36 | 109.5° | 109.5° |
| N15 | C18 | H37 | 109.5° | 109.4° |
| N16 | C17 | H34 | 123.9° | 126.0° |
| C21 | C22 | BR23 | 118.7° | 119.9° |
| C21 | C22 | C24 | 121.9° | 120.3° |
| C22 | C21 | H38 | 120.2° | 120.1° |
| BR23 | C22 | C24 | 119.3° | 119.8° |
| C22 | C24 | C25 | 119.1° | 120.4° |
| C22 | C24 | H39 | 120.5° | 119.8° |
| C25 | C24 | H39 | 120.4° | 119.8° |
| C24 | C25 | H40 | 119.7° | 120.0° |
| H35 | C18 | H36 | 109.5° | 109.5° |
| H35 | C18 | H37 | 109.4° | 109.4° |
| H36 | C18 | H37 | 109.5° | 109.5° |
| H28 | C6 | H29 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C25 | 179.3° | 179.4° |
| O1 | C2 | C3 | C4 | 1.0° | 0.6° |
| O1 | C2 | C3 | C21 | 179.4° | 180.0° |
| O1 | C2 | C25 | C24 | 179.6° | 179.7° |
| O1 | C2 | C25 | H40 | 0.4° | 0.3° |
| C2 | C3 | C4 | C21 | 178.5° | 179.5° |
| C2 | C3 | C4 | N5 | 0.5° | 179.9° |
| C2 | C3 | C4 | O20 | 179.6° | 0.0° |
| C2 | C3 | C21 | C22 | 1.8° | 0.6° |
| C3 | C2 | C25 | C24 | 0.3° | 0.3° |
| C2 | C3 | C21 | H38 | 178.1° | 179.8° |
| C3 | C2 | C25 | H40 | 179.7° | 179.7° |
| C3 | C2 | O1 | H26 | 180.0° | 90.0° |
| C25 | C2 | C3 | C4 | 179.7° | 180.0° |
| C25 | C2 | C3 | C21 | 1.3° | 0.6° |
| C2 | C25 | C24 | C22 | 0.1° | 0.0° |
| C2 | C25 | C24 | H40 | 180.0° | 180.0° |
| C2 | C25 | C24 | H39 | 179.9° | 179.9° |
| C25 | C2 | O1 | H26 | 0.7° | 90.6° |
| C3 | C4 | N5 | O20 | 179.0° | 179.9° |
| C3 | C4 | N5 | C6 | 172.9° | 180.0° |
| C4 | C3 | C21 | C22 | 179.5° | 180.0° |
| C4 | C3 | C21 | H38 | 0.5° | 0.3° |
| C3 | C4 | N5 | H27 | 7.1° | 0.1° |
| C21 | C3 | C4 | N5 | 178.0° | 0.5° |
| C21 | C3 | C4 | O20 | 1.1° | 179.5° |
| C3 | C21 | C22 | H38 | 180.0° | 179.7° |
| C3 | C21 | C22 | BR23 | 179.2° | 179.7° |
| C3 | C21 | C22 | C24 | 1.5° | 0.3° |
| C4 | N5 | C6 | H27 | 180.0° | 179.9° |
| C4 | N5 | C6 | C7 | 101.0° | 179.9° |
| C4 | N5 | C6 | H28 | 18.9° | 60.0° |
| C4 | N5 | C6 | H29 | 139.1° | 60.1° |
| O20 | C4 | N5 | C6 | 6.1° | 0.1° |
| O20 | C4 | N5 | H27 | 173.9° | 180.0° |
| N5 | C6 | C7 | H28 | 119.9° | 120.0° |
| N5 | C6 | C7 | H29 | 119.9° | 120.0° |
| N5 | C6 | C7 | C8 | 172.0° | 75.0° |
| N5 | C6 | C7 | C12 | 8.8° | 104.9° |
| N5 | C6 | H28 | H29 | 120.3° | 120.0° |
| C6 | C7 | C8 | C12 | 179.2° | 179.9° |
| C6 | C7 | C8 | C9 | 179.5° | 179.7° |
| C6 | C7 | C8 | F19 | 0.1° | 0.0° |
| C6 | C7 | C12 | C11 | 179.7° | 180.0° |
| C6 | C7 | C12 | H32 | 0.3° | 0.1° |
| C7 | C6 | H28 | H29 | 120.3° | 120.0° |
| C7 | C6 | N5 | H27 | 79.0° | 0.0° |
| C7 | C8 | C9 | F19 | 179.5° | 179.8° |
| C7 | C8 | C9 | C10 | 0.3° | 0.5° |
| C8 | C7 | C12 | C11 | 0.5° | 0.1° |
| C8 | C7 | C12 | H32 | 179.5° | 180.0° |
| C8 | C7 | C6 | H28 | 52.1° | 45.0° |
| C8 | C7 | C6 | H29 | 68.1° | 165.0° |
| C7 | C8 | C9 | H30 | 179.7° | 180.0° |
| C12 | C7 | C8 | C9 | 0.3° | 0.2° |
| C12 | C7 | C8 | F19 | 179.1° | 180.0° |
| C7 | C12 | C11 | C10 | 0.6° | 0.1° |
| C7 | C12 | C11 | H32 | 180.0° | 179.9° |
| C7 | C12 | C11 | C13 | 179.7° | 180.0° |
| C12 | C7 | C6 | H28 | 128.7° | 135.0° |
| C12 | C7 | C6 | H29 | 111.1° | 15.1° |
| C8 | C9 | C10 | H30 | 180.0° | 179.5° |
| C8 | C9 | C10 | C11 | 0.3° | 0.5° |
| C8 | C9 | C10 | H31 | 179.7° | 179.8° |
| F19 | C8 | C9 | C10 | 179.2° | 179.7° |
| F19 | C8 | C9 | H30 | 0.8° | 0.2° |
| C9 | C10 | C11 | H31 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.5° | 0.2° |
| C9 | C10 | C11 | C13 | 179.7° | 179.7° |
| C10 | C11 | C12 | C13 | 179.8° | 179.9° |
| C10 | C11 | C13 | C14 | 178.9° | 0.0° |
| C10 | C11 | C13 | C17 | 0.6° | 179.7° |
| C10 | C11 | C12 | H32 | 179.5° | 180.0° |
| C11 | C10 | C9 | H30 | 179.7° | 180.0° |
| C12 | C11 | C13 | C14 | 0.9° | 179.9° |
| C12 | C11 | C13 | C17 | 179.6° | 0.4° |
| C12 | C11 | C10 | H31 | 179.5° | 179.9° |
| C11 | C13 | C14 | C17 | 179.6° | 179.7° |
| C11 | C13 | C14 | N15 | 179.5° | 180.0° |
| C11 | C13 | C17 | N16 | 179.4° | 180.0° |
| C13 | C11 | C10 | H31 | 0.3° | 0.0° |
| C11 | C13 | C17 | H34 | 0.6° | 0.0° |
| C13 | C11 | C12 | H32 | 0.3° | 0.1° |
| C11 | C13 | C14 | H33 | 0.5° | 0.0° |
| C13 | C14 | N15 | H33 | 180.0° | 179.9° |
| C13 | C14 | N15 | N16 | 0.0° | 0.1° |
| C13 | C14 | N15 | C18 | 179.1° | 180.0° |
| C14 | C13 | C17 | N16 | 0.2° | 0.2° |
| C14 | C13 | C17 | H34 | 179.8° | 179.8° |
| C17 | C13 | C14 | N15 | 0.1° | 0.2° |
| C13 | C17 | N16 | N15 | 0.2° | 0.2° |
| C13 | C17 | N16 | H34 | 180.0° | 180.0° |
| C17 | C13 | C14 | H33 | 179.9° | 179.7° |
| C14 | N15 | N16 | C18 | 179.2° | 179.8° |
| C14 | N15 | N16 | C17 | 0.1° | 0.0° |
| C14 | N15 | C18 | H35 | 179.0° | 89.9° |
| C14 | N15 | C18 | H36 | 61.0° | 150.0° |
| C14 | N15 | C18 | H37 | 59.0° | 30.0° |
| N15 | N16 | C17 | H34 | 179.8° | 179.8° |
| N16 | N15 | C18 | H35 | 0.0° | 90.3° |
| N16 | N15 | C18 | H36 | 120.0° | 29.8° |
| N16 | N15 | C18 | H37 | 120.0° | 149.8° |
| N16 | N15 | C14 | H33 | 180.0° | 179.8° |
| C18 | N15 | N16 | C17 | 179.0° | 179.8° |
| N15 | C18 | H35 | H36 | 120.0° | 120.0° |
| N15 | C18 | H35 | H37 | 120.0° | 119.9° |
| N15 | C18 | H36 | H37 | 120.0° | 120.0° |
| C18 | N15 | C14 | H33 | 0.9° | 0.0° |
| C21 | C22 | BR23 | C24 | 177.7° | 180.0° |
| C21 | C22 | C24 | C25 | 0.5° | 0.0° |
| C21 | C22 | C24 | H39 | 179.5° | 179.9° |
| BR23 | C22 | C24 | C25 | 178.2° | 180.0° |
| BR23 | C22 | C21 | H38 | 0.8° | 0.1° |
| BR23 | C22 | C24 | H39 | 1.8° | 0.1° |
| C22 | C24 | C25 | H39 | 180.0° | 179.9° |
| C24 | C22 | C21 | H38 | 178.5° | 180.0° |
| C22 | C24 | C25 | H40 | 179.9° | 180.0° |
| H31 | C10 | C9 | H30 | 0.4° | 0.3° |
| H35 | C18 | H36 | H37 | 119.9° | 120.0° |
| H39 | C24 | C25 | H40 | 0.1° | 0.1° |
| H28 | C6 | N5 | H27 | 161.1° | 119.9° |
| H29 | C6 | N5 | H27 | 40.9° | 120.0° |
