0YL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C22 | sing | 1.89Å | 1.55Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | P1 | sing | 1.81Å | 1.78Å | |
| O3 | P1 | doub | 1.48Å | 1.52Å | |
| P1 | O2 | sing | 1.61Å | 1.50Å | |
| P1 | C18 | sing | 1.82Å | 1.78Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C25 | sing | 1.51Å | 1.48Å | |
| C16 | C15 | sing | 1.51Å | 1.49Å | |
| C25 | O4 | doub | 1.21Å | 1.21Å | |
| C15 | C14 | doub | 1.35Å | 1.38Å | Aromatic |
| C15 | O1 | sing | 1.34Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.42Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | N1 | sing | 1.21Å | 1.32Å | Aromatic |
| C13 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.47Å | |
| C10 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| CL1 | C1 | sing | 1.74Å | 1.78Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.48Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| O2 | H31 | sing | 0.97Å | 0.95Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | OXT | sing | 1.34Å | 28.63Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C22 | C21 | 118.1° | 120.0° |
| BR1 | C22 | C23 | 126.6° | 120.0° |
| C21 | C22 | C23 | 115.3° | 120.0° |
| C22 | C21 | C20 | 122.7° | 119.9° |
| C22 | C21 | H14 | 118.7° | 120.0° |
| C22 | C23 | C24 | 122.0° | 120.0° |
| C22 | C23 | H15 | 119.0° | 120.0° |
| C21 | C20 | C19 | 122.5° | 120.0° |
| C21 | C20 | H13 | 118.7° | 119.9° |
| C20 | C21 | H14 | 118.7° | 120.0° |
| C23 | C24 | C19 | 121.6° | 120.0° |
| C24 | C23 | H15 | 119.0° | 120.0° |
| C23 | C24 | H16 | 119.2° | 120.0° |
| C20 | C19 | C24 | 115.9° | 120.0° |
| C20 | C19 | P1 | 119.6° | 120.0° |
| C19 | C20 | H13 | 118.7° | 120.0° |
| C24 | C19 | P1 | 124.5° | 120.0° |
| C19 | C24 | H16 | 119.2° | 120.0° |
| C19 | P1 | O3 | 108.8° | 109.5° |
| C19 | P1 | O2 | 109.5° | 109.5° |
| C19 | P1 | C18 | 106.9° | 109.5° |
| O3 | P1 | O2 | 113.6° | 109.5° |
| O3 | P1 | C18 | 106.2° | 109.5° |
| O2 | P1 | C18 | 111.6° | 109.4° |
| P1 | O2 | H31 | 109.5° | 114.1° |
| P1 | C18 | C17 | 113.5° | 109.5° |
| P1 | C18 | H12 | 108.5° | 109.4° |
| P1 | C18 | H11 | 108.5° | 109.5° |
| C18 | C17 | C16 | 118.6° | 109.5° |
| C18 | C17 | C25 | 112.0° | 109.5° |
| C18 | C17 | H10 | 102.8° | 109.5° |
| C17 | C18 | H12 | 108.5° | 109.4° |
| C17 | C18 | H11 | 108.4° | 109.5° |
| C16 | C17 | C25 | 115.0° | 109.5° |
| C17 | C16 | C15 | 118.7° | 109.5° |
| C16 | C17 | H10 | 102.8° | 109.5° |
| C17 | C16 | H8 | 107.1° | 109.4° |
| C17 | C16 | H9 | 107.1° | 109.4° |
| C17 | C25 | O4 | 116.7° | 120.0° |
| C25 | C17 | H10 | 103.1° | 109.4° |
| C17 | C25 | OXT | 36.9° | 120.0° |
| C16 | C15 | C14 | 134.2° | 126.6° |
| C16 | C15 | O1 | 120.9° | 126.6° |
| C15 | C16 | H8 | 107.1° | 109.5° |
| C15 | C16 | H9 | 107.1° | 109.5° |
| O4 | C25 | OXT | 100.0° | 120.0° |
| C14 | C15 | O1 | 104.8° | 106.7° |
| C15 | C14 | C13 | 105.7° | 103.9° |
| C15 | C14 | H7 | 127.1° | 128.0° |
| C15 | O1 | N1 | 114.5° | 111.8° |
| C14 | C13 | N1 | 110.5° | 106.1° |
| C14 | C13 | C12 | 129.0° | 126.9° |
| C13 | C14 | H7 | 127.2° | 128.1° |
| C10 | C11 | C12 | 119.0° | 120.0° |
| C11 | C10 | C7 | 120.1° | 120.0° |
| C10 | C11 | H17 | 120.5° | 120.0° |
| C11 | C10 | H18 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.5° | 120.0° |
| C11 | C12 | C9 | 121.3° | 120.0° |
| C12 | C11 | H17 | 120.5° | 120.0° |
| O1 | N1 | C13 | 104.5° | 111.4° |
| N1 | C13 | C12 | 120.3° | 126.9° |
| C13 | C12 | C9 | 119.0° | 120.0° |
| C10 | C7 | C6 | 119.0° | 120.0° |
| C10 | C7 | C8 | 120.7° | 120.0° |
| C7 | C10 | H18 | 120.0° | 120.0° |
| C12 | C9 | C8 | 119.5° | 120.0° |
| C12 | C9 | H6 | 120.2° | 120.1° |
| CL1 | C1 | C2 | 117.5° | 119.9° |
| CL1 | C1 | C3 | 121.2° | 120.0° |
| C1 | C2 | C6 | 119.2° | 119.9° |
| C2 | C1 | C3 | 121.3° | 120.1° |
| C1 | C2 | H1 | 120.4° | 120.0° |
| C2 | C6 | C7 | 118.7° | 120.1° |
| C2 | C6 | C5 | 120.3° | 119.7° |
| C6 | C2 | H1 | 120.4° | 120.1° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C7 | C6 | C5 | 120.9° | 120.1° |
| C7 | C8 | C9 | 119.4° | 120.0° |
| C7 | C8 | H5 | 120.3° | 120.0° |
| C9 | C8 | H5 | 120.3° | 120.0° |
| C8 | C9 | H6 | 120.3° | 120.0° |
| C1 | C3 | C4 | 119.7° | 120.2° |
| C1 | C3 | H2 | 120.1° | 119.9° |
| C6 | C5 | C4 | 120.4° | 119.9° |
| C6 | C5 | H4 | 119.8° | 120.1° |
| C3 | C4 | C5 | 119.2° | 120.1° |
| C4 | C3 | H2 | 120.2° | 119.8° |
| C3 | C4 | H3 | 120.4° | 120.0° |
| C5 | C4 | H3 | 120.4° | 119.9° |
| C4 | C5 | H4 | 119.8° | 120.0° |
| H8 | C16 | H9 | 109.5° | 109.4° |
| H12 | C18 | H11 | 109.4° | 109.5° |
| C25 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C22 | C21 | C23 | 179.7° | 180.0° |
| BR1 | C22 | C21 | C20 | 180.0° | 180.0° |
| BR1 | C22 | C23 | C24 | 179.7° | 179.7° |
| BR1 | C22 | C21 | H14 | 0.0° | 0.1° |
| BR1 | C22 | C23 | H15 | 0.2° | 0.0° |
| C22 | C21 | C20 | H14 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.6° | 0.3° |
| C22 | C21 | C20 | C19 | 0.4° | 0.1° |
| C22 | C21 | C20 | H13 | 179.6° | 180.0° |
| C21 | C22 | C23 | H15 | 179.4° | 180.0° |
| C23 | C22 | C21 | C20 | 0.4° | 0.1° |
| C22 | C23 | C24 | H15 | 180.0° | 179.7° |
| C22 | C23 | C24 | C19 | 0.9° | 0.6° |
| C23 | C22 | C21 | H14 | 179.6° | 180.0° |
| C22 | C23 | C24 | H16 | 179.1° | 180.0° |
| C21 | C20 | C19 | H13 | 180.0° | 180.0° |
| C21 | C20 | C19 | C24 | 0.7° | 0.2° |
| C21 | C20 | C19 | P1 | 179.6° | 180.0° |
| C23 | C24 | C19 | C20 | 0.9° | 0.5° |
| C23 | C24 | C19 | H16 | 180.0° | 179.4° |
| C23 | C24 | C19 | P1 | 179.8° | 179.7° |
| C20 | C19 | C24 | P1 | 178.9° | 179.7° |
| C20 | C19 | P1 | O3 | 7.7° | 30.0° |
| C20 | C19 | P1 | O2 | 117.0° | 150.0° |
| C20 | C19 | P1 | C18 | 122.0° | 90.0° |
| C19 | C20 | C21 | H14 | 179.6° | 180.0° |
| C20 | C19 | C24 | H16 | 179.1° | 180.0° |
| C24 | C19 | P1 | O3 | 173.5° | 150.3° |
| C24 | C19 | P1 | O2 | 61.9° | 30.2° |
| C24 | C19 | P1 | C18 | 59.1° | 89.7° |
| C24 | C19 | C20 | H13 | 179.4° | 179.7° |
| C19 | C24 | C23 | H15 | 179.1° | 179.7° |
| C19 | P1 | O3 | O2 | 122.2° | 120.0° |
| C19 | P1 | O3 | C18 | 114.8° | 120.0° |
| C19 | P1 | O2 | C18 | 118.2° | 120.0° |
| C19 | P1 | C18 | C17 | 170.5° | 174.3° |
| C19 | P1 | C18 | H12 | 68.9° | 54.4° |
| C19 | P1 | C18 | H11 | 49.9° | 65.7° |
| C19 | P1 | O2 | H31 | 121.8° | 60.0° |
| P1 | C19 | C20 | H13 | 0.4° | 0.0° |
| P1 | C19 | C24 | H16 | 0.2° | 0.3° |
| O3 | P1 | O2 | C18 | 120.1° | 120.0° |
| O3 | P1 | C18 | C17 | 54.5° | 54.2° |
| O3 | P1 | C18 | H12 | 175.1° | 65.7° |
| O3 | P1 | C18 | H11 | 66.1° | 174.3° |
| O3 | P1 | O2 | H31 | 0.0° | 179.9° |
| O2 | P1 | C18 | C17 | 69.8° | 65.7° |
| O2 | P1 | C18 | H12 | 50.8° | 174.3° |
| O2 | P1 | C18 | H11 | 169.6° | 54.3° |
| P1 | C18 | C17 | H12 | 120.6° | 119.9° |
| P1 | C18 | C17 | H11 | 120.6° | 120.0° |
| P1 | C18 | C17 | C16 | 60.6° | 76.3° |
| P1 | C18 | C17 | C25 | 161.8° | 163.7° |
| P1 | C18 | C17 | H10 | 51.8° | 43.7° |
| P1 | C18 | H12 | H11 | 118.2° | 120.0° |
| C18 | P1 | O2 | H31 | 120.0° | 60.0° |
| C18 | C17 | C16 | C25 | 136.4° | 120.0° |
| C18 | C17 | C16 | H10 | 112.4° | 120.1° |
| C18 | C17 | C25 | H10 | 109.7° | 120.0° |
| C18 | C17 | C16 | C15 | 156.6° | 175.0° |
| C18 | C17 | C25 | O4 | 92.7° | 82.3° |
| C18 | C17 | C16 | H8 | 35.3° | 55.0° |
| C18 | C17 | C16 | H9 | 82.1° | 65.0° |
| C17 | C18 | H12 | H11 | 118.1° | 120.0° |
| C18 | C17 | C25 | OXT | 162.5° | 97.7° |
| C16 | C17 | C25 | H10 | 111.0° | 119.9° |
| C17 | C16 | C15 | H8 | 121.3° | 120.0° |
| C17 | C16 | C15 | H9 | 121.3° | 120.0° |
| C16 | C17 | C25 | O4 | 46.5° | 37.8° |
| C17 | C16 | C15 | C14 | 28.5° | 90.0° |
| C17 | C16 | C15 | O1 | 155.9° | 90.0° |
| C17 | C16 | H8 | H9 | 115.8° | 119.9° |
| C16 | C17 | C18 | H12 | 60.0° | 163.7° |
| C16 | C17 | C18 | H11 | 178.8° | 43.7° |
| C16 | C17 | C25 | OXT | 23.3° | 142.3° |
| C25 | C17 | C16 | C15 | 67.0° | 64.9° |
| C17 | C25 | O4 | OXT | 34.9° | 179.9° |
| C25 | C17 | C16 | H8 | 171.7° | 175.0° |
| C25 | C17 | C16 | H9 | 54.3° | 55.1° |
| C25 | C17 | C18 | H12 | 77.6° | 43.7° |
| C25 | C17 | C18 | H11 | 41.2° | 76.3° |
| C17 | C25 | OXT | HXT | 90.0° | 180.0° |
| C16 | C15 | C14 | O1 | 176.1° | 179.9° |
| C16 | C15 | C14 | C13 | 177.7° | 180.0° |
| C16 | C15 | O1 | N1 | 177.6° | 180.0° |
| C15 | C16 | C17 | H10 | 44.2° | 55.0° |
| C15 | C16 | H8 | H9 | 115.8° | 120.0° |
| C16 | C15 | C14 | H7 | 2.3° | 0.0° |
| O4 | C25 | C17 | H10 | 157.5° | 157.7° |
| O4 | C25 | OXT | HXT | 90.0° | 0.1° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C14 | C15 | O1 | N1 | 0.9° | 0.1° |
| C15 | C14 | C13 | N1 | 1.8° | 0.0° |
| C15 | C14 | C13 | C12 | 177.0° | 180.0° |
| C14 | C15 | C16 | H8 | 92.8° | 30.1° |
| C14 | C15 | C16 | H9 | 149.8° | 150.1° |
| O1 | C15 | C14 | C13 | 1.6° | 0.0° |
| C15 | O1 | N1 | C13 | 0.3° | 0.0° |
| O1 | C15 | C16 | H8 | 82.8° | 150.0° |
| O1 | C15 | C16 | H9 | 34.6° | 30.0° |
| O1 | C15 | C14 | H7 | 178.5° | 180.0° |
| C14 | C13 | C12 | C11 | 11.2° | 0.3° |
| C14 | C13 | N1 | O1 | 1.3° | 0.0° |
| C14 | C13 | N1 | C12 | 175.7° | 180.0° |
| C14 | C13 | C12 | C9 | 173.7° | 180.0° |
| C10 | C11 | C12 | H17 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 177.6° | 180.0° |
| C11 | C10 | C7 | H18 | 180.0° | 180.0° |
| C10 | C11 | C12 | C9 | 2.7° | 0.3° |
| C11 | C10 | C7 | C6 | 178.6° | 180.0° |
| C11 | C10 | C7 | C8 | 1.7° | 0.0° |
| C11 | C12 | C13 | N1 | 163.6° | 179.7° |
| C11 | C12 | C13 | C9 | 175.1° | 179.7° |
| C12 | C11 | C10 | C7 | 0.3° | 0.0° |
| C11 | C12 | C9 | C8 | 3.0° | 0.5° |
| C12 | C11 | C10 | H18 | 179.7° | 180.0° |
| C11 | C12 | C9 | H6 | 176.9° | 179.7° |
| O1 | N1 | C13 | C12 | 177.0° | 180.0° |
| N1 | C13 | C12 | C9 | 11.5° | 0.1° |
| N1 | C13 | C14 | H7 | 178.2° | 180.0° |
| C13 | C12 | C9 | C8 | 178.0° | 179.7° |
| C12 | C13 | C14 | H7 | 3.0° | 0.0° |
| C13 | C12 | C11 | H17 | 2.4° | 0.0° |
| C13 | C12 | C9 | H6 | 2.0° | 0.0° |
| C10 | C7 | C6 | C2 | 21.3° | 180.0° |
| C10 | C7 | C6 | C8 | 176.9° | 180.0° |
| C10 | C7 | C8 | C9 | 1.3° | 0.2° |
| C10 | C7 | C6 | C5 | 154.1° | 0.0° |
| C7 | C10 | C11 | H17 | 179.7° | 180.0° |
| C10 | C7 | C8 | H5 | 178.7° | 180.0° |
| C12 | C9 | C8 | C7 | 1.0° | 0.5° |
| C12 | C9 | C8 | H6 | 180.0° | 179.8° |
| C9 | C12 | C11 | H17 | 177.3° | 179.8° |
| C12 | C9 | C8 | H5 | 179.0° | 179.7° |
| CL1 | C1 | C2 | C3 | 179.8° | 179.7° |
| CL1 | C1 | C2 | C6 | 178.9° | 180.0° |
| CL1 | C1 | C3 | C4 | 179.9° | 180.0° |
| CL1 | C1 | C2 | H1 | 1.1° | 0.0° |
| CL1 | C1 | C3 | H2 | 0.1° | 0.0° |
| C1 | C2 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C6 | C7 | 177.8° | 180.0° |
| C1 | C2 | C6 | C5 | 2.4° | 0.0° |
| C2 | C1 | C3 | C4 | 0.1° | 0.3° |
| C2 | C1 | C3 | H2 | 179.9° | 179.7° |
| C2 | C6 | C7 | C5 | 175.4° | 180.0° |
| C2 | C6 | C7 | C8 | 161.8° | 0.0° |
| C6 | C2 | C1 | C3 | 1.3° | 0.3° |
| C2 | C6 | C5 | C4 | 2.4° | 0.3° |
| C2 | C6 | C5 | H4 | 177.6° | 180.0° |
| C6 | C7 | C8 | C9 | 178.2° | 179.8° |
| C7 | C6 | C5 | C4 | 177.7° | 179.7° |
| C6 | C7 | C10 | H18 | 1.4° | 0.0° |
| C6 | C7 | C8 | H5 | 1.8° | 0.0° |
| C7 | C6 | C2 | H1 | 2.1° | 0.0° |
| C7 | C6 | C5 | H4 | 2.3° | 0.0° |
| C7 | C8 | C9 | H5 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 22.8° | 180.0° |
| C8 | C7 | C10 | H18 | 178.3° | 180.0° |
| C7 | C8 | C9 | H6 | 179.0° | 179.8° |
| C1 | C3 | C4 | H2 | 180.0° | 180.0° |
| C1 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C1 | C2 | H1 | 178.7° | 179.7° |
| C1 | C3 | C4 | H3 | 179.9° | 179.9° |
| C6 | C5 | C4 | C3 | 1.2° | 0.3° |
| C6 | C5 | C4 | H4 | 180.0° | 179.7° |
| C5 | C6 | C2 | H1 | 177.6° | 180.0° |
| C6 | C5 | C4 | H3 | 178.8° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 178.8° | 180.0° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| H10 | C17 | C16 | H8 | 77.1° | 65.1° |
| H10 | C17 | C16 | H9 | 165.5° | 175.0° |
| H10 | C17 | C18 | H12 | 172.4° | 76.2° |
| H10 | C17 | C18 | H11 | 68.8° | 163.7° |
| H10 | C17 | C25 | OXT | 87.7° | 22.3° |
| H17 | C11 | C10 | H18 | 0.3° | 0.0° |
| H5 | C8 | C9 | H6 | 1.1° | 0.1° |
| H2 | C3 | C4 | H3 | 0.1° | 0.1° |
| H3 | C4 | C5 | H4 | 1.2° | 0.1° |
| H13 | C20 | C21 | H14 | 0.4° | 0.0° |
| H15 | C23 | C24 | H16 | 0.9° | 0.3° |
