YPL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.35Å | |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.50Å | |
| C3 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | N5 | sing | 1.35Å | 1.34Å | |
| C4 | O19 | doub | 1.22Å | 1.22Å | |
| N5 | C6 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.48Å | 1.47Å | |
| C13 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | N15 | sing | 1.35Å | 1.34Å | Aromatic |
| N15 | N16 | sing | 1.40Å | 1.35Å | Aromatic |
| N15 | C18 | sing | 1.46Å | 1.45Å | |
| N16 | C17 | doub | 1.31Å | 1.31Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | BR22 | sing | 1.89Å | 1.90Å | |
| C21 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | 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 | |
| C20 | H38 | sing | 1.08Å | 1.08Å | |
| C23 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | H40 | sing | 1.08Å | 1.08Å | |
| C12 | H32 | sing | 1.08Å | 1.08Å | |
| C14 | H33 | sing | 1.08Å | 1.08Å | |
| C6 | H27 | sing | 1.09Å | 1.10Å | |
| C6 | H28 | sing | 1.09Å | 1.10Å | |
| C8 | H29 | sing | 1.08Å | 1.08Å | |
| C9 | H30 | sing | 1.08Å | 1.08Å | |
| N5 | H26 | sing | 0.97Å | 1.00Å | |
| O1 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 121.7° | 120.1° |
| O1 | C2 | C24 | 118.3° | 120.1° |
| C2 | O1 | H25 | 109.5° | 114.0° |
| C3 | C2 | C24 | 119.9° | 119.8° |
| C2 | C3 | C4 | 122.6° | 120.2° |
| C2 | C3 | C20 | 119.0° | 119.6° |
| C2 | C24 | C23 | 120.6° | 120.1° |
| C2 | C24 | H40 | 119.7° | 120.0° |
| C4 | C3 | C20 | 118.4° | 120.2° |
| C3 | C4 | N5 | 117.4° | 120.0° |
| C3 | C4 | O19 | 120.7° | 120.0° |
| C3 | C20 | C21 | 119.5° | 119.9° |
| C3 | C20 | H38 | 120.2° | 120.0° |
| N5 | C4 | O19 | 121.8° | 120.1° |
| C4 | N5 | C6 | 121.5° | 120.0° |
| C4 | N5 | H26 | 119.3° | 120.0° |
| N5 | C6 | C7 | 114.3° | 109.5° |
| N5 | C6 | H27 | 108.2° | 109.5° |
| N5 | C6 | H28 | 108.3° | 109.5° |
| C6 | N5 | H26 | 119.2° | 120.0° |
| C6 | C7 | C8 | 119.6° | 120.0° |
| C6 | C7 | C12 | 121.4° | 119.9° |
| C7 | C6 | H27 | 108.2° | 109.5° |
| C7 | C6 | H28 | 108.3° | 109.5° |
| C8 | C7 | C12 | 119.0° | 120.1° |
| C7 | C8 | C9 | 120.6° | 120.3° |
| C7 | C8 | H29 | 119.7° | 119.9° |
| C7 | C12 | C11 | 120.8° | 119.9° |
| C7 | C12 | H32 | 119.6° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.1° |
| C9 | C8 | H29 | 119.7° | 119.8° |
| C8 | C9 | H30 | 119.9° | 120.0° |
| C9 | C10 | C11 | 120.3° | 119.9° |
| C9 | C10 | H31 | 119.8° | 120.1° |
| C10 | C9 | H30 | 119.9° | 119.9° |
| C10 | C11 | C12 | 119.0° | 119.8° |
| C10 | C11 | C13 | 120.4° | 120.1° |
| C11 | C10 | H31 | 119.8° | 120.0° |
| C12 | C11 | C13 | 120.5° | 120.1° |
| C11 | C12 | H32 | 119.6° | 120.1° |
| C11 | C13 | C14 | 130.8° | 126.2° |
| C11 | C13 | C17 | 126.3° | 126.2° |
| C14 | C13 | C17 | 103.0° | 107.6° |
| C13 | C14 | N15 | 107.7° | 107.6° |
| C13 | C14 | H33 | 126.1° | 126.2° |
| C13 | C17 | N16 | 113.0° | 108.1° |
| C13 | C17 | H34 | 123.5° | 126.0° |
| C14 | N15 | N16 | 112.0° | 108.2° |
| C14 | N15 | C18 | 127.5° | 125.9° |
| N15 | C14 | H33 | 126.2° | 126.2° |
| N16 | N15 | C18 | 120.5° | 126.0° |
| N15 | N16 | C17 | 104.4° | 108.6° |
| N15 | C18 | H35 | 109.5° | 109.4° |
| N15 | C18 | H36 | 109.5° | 109.5° |
| N15 | C18 | H37 | 109.5° | 109.5° |
| N16 | C17 | H34 | 123.5° | 125.9° |
| C20 | C21 | BR22 | 119.1° | 119.8° |
| C20 | C21 | C23 | 121.8° | 120.3° |
| C21 | C20 | H38 | 120.3° | 120.1° |
| BR22 | C21 | C23 | 119.0° | 119.9° |
| C21 | C23 | C24 | 119.1° | 120.4° |
| C21 | C23 | H39 | 120.4° | 119.8° |
| C24 | C23 | H39 | 120.4° | 119.8° |
| C23 | C24 | H40 | 119.7° | 119.9° |
| H35 | C18 | H36 | 109.5° | 109.4° |
| H35 | C18 | H37 | 109.5° | 109.5° |
| H36 | C18 | H37 | 109.5° | 109.5° |
| H27 | C6 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C24 | 179.7° | 179.5° |
| O1 | C2 | C3 | C4 | 0.5° | 0.5° |
| O1 | C2 | C3 | C20 | 179.9° | 180.0° |
| O1 | C2 | C24 | C23 | 179.8° | 179.7° |
| O1 | C2 | C24 | H40 | 0.2° | 0.3° |
| C2 | C3 | C4 | C20 | 179.4° | 179.6° |
| C2 | C3 | C4 | N5 | 0.8° | 180.0° |
| C2 | C3 | C4 | O19 | 179.6° | 0.0° |
| C2 | C3 | C20 | C21 | 0.5° | 0.4° |
| C3 | C2 | C24 | C23 | 0.0° | 0.2° |
| C2 | C3 | C20 | H38 | 179.5° | 179.7° |
| C3 | C2 | C24 | H40 | 179.9° | 179.8° |
| C3 | C2 | O1 | H25 | 180.0° | 89.9° |
| C24 | C2 | C3 | C4 | 179.7° | 180.0° |
| C24 | C2 | C3 | C20 | 0.4° | 0.5° |
| C2 | C24 | C23 | C21 | 0.2° | 0.0° |
| C2 | C24 | C23 | H40 | 180.0° | 180.0° |
| C2 | C24 | C23 | H39 | 179.8° | 179.9° |
| C24 | C2 | O1 | H25 | 0.3° | 90.6° |
| C3 | C4 | N5 | O19 | 178.8° | 180.0° |
| C3 | C4 | N5 | C6 | 179.0° | 180.0° |
| C4 | C3 | C20 | C21 | 179.9° | 180.0° |
| C4 | C3 | C20 | H38 | 0.1° | 0.2° |
| C3 | C4 | N5 | H26 | 1.0° | 0.0° |
| C20 | C3 | C4 | N5 | 179.9° | 0.4° |
| C20 | C3 | C4 | O19 | 1.1° | 179.5° |
| C3 | C20 | C21 | H38 | 180.0° | 179.9° |
| C3 | C20 | C21 | BR22 | 179.3° | 179.8° |
| C3 | C20 | C21 | C23 | 0.3° | 0.2° |
| C4 | N5 | C6 | H26 | 180.0° | 180.0° |
| C4 | N5 | C6 | C7 | 100.6° | 180.0° |
| C4 | N5 | C6 | H27 | 20.0° | 60.0° |
| C4 | N5 | C6 | H28 | 138.6° | 60.0° |
| O19 | C4 | N5 | C6 | 0.3° | 0.0° |
| O19 | C4 | N5 | H26 | 179.7° | 180.0° |
| N5 | C6 | C7 | H27 | 120.7° | 120.0° |
| N5 | C6 | C7 | H28 | 120.7° | 120.0° |
| N5 | C6 | C7 | C8 | 177.6° | 90.0° |
| N5 | C6 | C7 | C12 | 2.9° | 90.0° |
| N5 | C6 | H27 | H28 | 117.8° | 120.0° |
| C6 | C7 | C8 | C12 | 179.5° | 180.0° |
| C6 | C7 | C8 | C9 | 179.7° | 179.8° |
| C6 | C7 | C12 | C11 | 179.8° | 180.0° |
| C6 | C7 | C12 | H32 | 0.2° | 0.0° |
| C7 | C6 | H27 | H28 | 117.8° | 120.0° |
| C6 | C7 | C8 | H29 | 0.3° | 0.1° |
| C7 | C6 | N5 | H26 | 79.4° | 0.0° |
| C7 | C8 | C9 | H29 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.1° | 0.4° |
| C8 | C7 | C12 | C11 | 0.3° | 0.0° |
| C8 | C7 | C12 | H32 | 179.7° | 180.0° |
| C8 | C7 | C6 | H27 | 57.0° | 150.0° |
| C8 | C7 | C6 | H28 | 61.6° | 30.0° |
| C7 | C8 | C9 | H30 | 179.8° | 180.0° |
| C12 | C7 | C8 | C9 | 0.2° | 0.2° |
| C7 | C12 | C11 | C10 | 0.1° | 0.0° |
| C7 | C12 | C11 | H32 | 180.0° | 179.9° |
| C7 | C12 | C11 | C13 | 179.9° | 180.0° |
| C12 | C7 | C6 | H27 | 123.5° | 30.0° |
| C12 | C7 | C6 | H28 | 117.9° | 150.0° |
| C12 | C7 | C8 | H29 | 179.8° | 180.0° |
| C8 | C9 | C10 | H30 | 180.0° | 179.6° |
| C8 | C9 | C10 | C11 | 0.4° | 0.5° |
| C8 | C9 | C10 | H31 | 179.6° | 179.8° |
| C9 | C10 | C11 | H31 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C9 | C10 | C11 | C13 | 179.8° | 179.7° |
| C10 | C9 | C8 | H29 | 179.9° | 179.7° |
| C10 | C11 | C12 | C13 | 180.0° | 180.0° |
| C10 | C11 | C13 | C14 | 179.9° | 0.0° |
| C10 | C11 | C13 | C17 | 0.1° | 179.7° |
| C10 | C11 | C12 | H32 | 179.9° | 180.0° |
| C11 | C10 | C9 | H30 | 179.6° | 180.0° |
| C12 | C11 | C13 | C14 | 0.1° | 180.0° |
| C12 | C11 | C13 | C17 | 179.9° | 0.3° |
| C12 | C11 | C10 | H31 | 179.8° | 180.0° |
| C11 | C13 | C14 | C17 | 180.0° | 179.8° |
| C11 | C13 | C14 | N15 | 179.9° | 180.0° |
| C11 | C13 | C17 | N16 | 180.0° | 180.0° |
| C13 | C11 | C10 | H31 | 0.3° | 0.0° |
| C11 | C13 | C17 | H34 | 0.0° | 0.0° |
| C13 | C11 | C12 | H32 | 0.1° | 0.0° |
| C11 | C13 | C14 | H33 | 0.1° | 0.1° |
| C13 | C14 | N15 | H33 | 180.0° | 179.9° |
| C13 | C14 | N15 | N16 | 0.1° | 0.1° |
| C13 | C14 | N15 | C18 | 179.8° | 179.9° |
| C14 | C13 | C17 | N16 | 0.1° | 0.2° |
| C14 | C13 | C17 | H34 | 179.9° | 179.8° |
| C17 | C13 | C14 | N15 | 0.1° | 0.2° |
| C13 | C17 | N16 | N15 | 0.0° | 0.1° |
| C13 | C17 | N16 | H34 | 180.0° | 180.0° |
| C17 | C13 | C14 | H33 | 179.9° | 179.7° |
| C14 | N15 | N16 | C18 | 179.7° | 179.8° |
| C14 | N15 | N16 | C17 | 0.1° | 0.0° |
| C14 | N15 | C18 | H35 | 179.6° | 90.1° |
| C14 | N15 | C18 | H36 | 59.7° | 150.0° |
| C14 | N15 | C18 | H37 | 60.3° | 30.0° |
| N15 | N16 | C17 | H34 | 180.0° | 179.9° |
| N16 | N15 | C18 | H35 | 0.0° | 90.2° |
| N16 | N15 | C18 | H36 | 120.0° | 29.7° |
| N16 | N15 | C18 | H37 | 120.0° | 149.8° |
| N16 | N15 | C14 | H33 | 179.9° | 179.8° |
| C18 | N15 | N16 | C17 | 179.8° | 179.8° |
| N15 | C18 | H35 | H36 | 120.0° | 119.9° |
| N15 | C18 | H35 | H37 | 120.0° | 120.0° |
| N15 | C18 | H36 | H37 | 120.0° | 120.1° |
| C18 | N15 | C14 | H33 | 0.2° | 0.0° |
| C20 | C21 | BR22 | C23 | 179.1° | 180.0° |
| C20 | C21 | C23 | C24 | 0.0° | 0.1° |
| C20 | C21 | C23 | H39 | 180.0° | 179.9° |
| BR22 | C21 | C23 | C24 | 179.0° | 180.0° |
| BR22 | C21 | C20 | H38 | 0.7° | 0.1° |
| BR22 | C21 | C23 | H39 | 1.0° | 0.1° |
| C21 | C23 | C24 | H39 | 180.0° | 179.9° |
| C23 | C21 | C20 | H38 | 179.7° | 180.0° |
| C21 | C23 | C24 | H40 | 179.9° | 180.0° |
| H31 | C10 | C9 | H30 | 0.4° | 0.2° |
| H35 | C18 | H36 | H37 | 120.0° | 120.0° |
| H39 | C23 | C24 | H40 | 0.1° | 0.1° |
| H27 | C6 | N5 | H26 | 159.9° | 120.0° |
| H28 | C6 | N5 | H26 | 41.3° | 120.0° |
| H29 | C8 | C9 | H30 | 0.2° | 0.2° |
