TY4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.39Å | 1.44Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.48Å | Aromatic |
| C1 | O20 | sing | 1.36Å | 1.34Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C18 | sing | 1.51Å | 1.54Å | |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| BR19 | C4 | sing | 1.89Å | 1.86Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| N8 | C7 | sing | 1.46Å | 1.45Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | N8 | sing | 1.35Å | 1.32Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C11 | C9 | sing | 1.48Å | 1.52Å | |
| C9 | O10 | doub | 1.22Å | 1.23Å | |
| C16 | C11 | doub | 1.40Å | 1.48Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| CL17 | C16 | sing | 1.74Å | 1.79Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| O20 | C21 | sing | 1.35Å | 1.43Å | |
| C21 | O22 | doub | 1.22Å | 1.22Å | |
| C21 | C23 | sing | 1.48Å | 1.46Å | |
| C24 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C28 | sing | 1.40Å | 1.46Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.36Å | Aromatic |
| C26 | CL30 | sing | 1.74Å | 1.77Å | |
| C28 | C27 | doub | 1.38Å | 1.36Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | CL29 | sing | 1.74Å | 1.75Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 123.8° | 119.9° |
| C6 | C1 | O20 | 113.9° | 120.0° |
| C1 | C6 | C5 | 116.8° | 119.9° |
| C1 | C6 | C7 | 118.9° | 120.0° |
| C2 | C1 | O20 | 122.3° | 120.0° |
| C1 | C2 | C3 | 116.1° | 120.0° |
| C1 | C2 | C18 | 120.6° | 120.0° |
| C1 | O20 | C21 | 124.4° | 117.0° |
| C3 | C2 | C18 | 123.2° | 120.0° |
| C2 | C3 | C4 | 117.3° | 120.0° |
| C2 | C3 | H3 | 121.3° | 120.0° |
| C2 | C18 | H18 | 109.5° | 109.5° |
| C2 | C18 | H18A | 109.4° | 109.4° |
| C2 | C18 | H18B | 109.5° | 109.5° |
| C4 | C3 | H3 | 121.4° | 120.0° |
| C3 | C4 | BR19 | 119.8° | 119.9° |
| C3 | C4 | C5 | 127.7° | 120.1° |
| BR19 | C4 | C5 | 112.4° | 120.0° |
| C4 | C5 | C6 | 118.1° | 120.1° |
| C4 | C5 | H5 | 121.0° | 119.9° |
| C6 | C5 | H5 | 120.9° | 120.0° |
| C5 | C6 | C7 | 124.2° | 120.0° |
| C6 | C7 | N8 | 112.4° | 109.5° |
| C6 | C7 | H7 | 108.5° | 109.5° |
| C6 | C7 | H7A | 108.5° | 109.5° |
| N8 | C7 | H7 | 108.5° | 109.4° |
| N8 | C7 | H7A | 108.5° | 109.5° |
| C7 | N8 | C9 | 121.8° | 120.0° |
| C7 | N8 | HN8 | 119.1° | 120.0° |
| H7 | C7 | H7A | 110.4° | 109.5° |
| C9 | N8 | HN8 | 119.1° | 120.0° |
| N8 | C9 | C11 | 120.9° | 120.0° |
| N8 | C9 | O10 | 117.9° | 119.9° |
| C11 | C9 | O10 | 121.2° | 120.0° |
| C9 | C11 | C16 | 121.8° | 120.2° |
| C9 | C11 | C12 | 123.6° | 120.2° |
| C16 | C11 | C12 | 114.5° | 119.7° |
| C11 | C16 | C15 | 121.6° | 119.9° |
| C11 | C16 | CL17 | 117.7° | 120.1° |
| C11 | C12 | C13 | 123.0° | 119.9° |
| C11 | C12 | H12 | 118.5° | 120.1° |
| C13 | C12 | H12 | 118.5° | 120.0° |
| C12 | C13 | C14 | 122.7° | 120.2° |
| C12 | C13 | H13 | 118.7° | 119.9° |
| C14 | C13 | H13 | 118.7° | 119.9° |
| C13 | C14 | C15 | 118.2° | 120.3° |
| C13 | C14 | H14 | 120.9° | 119.8° |
| C15 | C14 | H14 | 120.9° | 119.9° |
| C14 | C15 | C16 | 119.9° | 120.1° |
| C14 | C15 | H15 | 120.0° | 119.9° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C15 | C16 | CL17 | 120.7° | 120.1° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| O20 | C21 | O22 | 122.8° | 120.0° |
| O20 | C21 | C23 | 113.8° | 120.0° |
| O22 | C21 | C23 | 123.4° | 120.0° |
| C21 | C23 | C24 | 121.6° | 120.1° |
| C21 | C23 | C28 | 117.5° | 120.2° |
| C24 | C23 | C28 | 120.9° | 119.7° |
| C23 | C24 | C25 | 116.5° | 119.9° |
| C23 | C24 | H24 | 121.8° | 120.1° |
| C23 | C28 | C27 | 121.1° | 119.8° |
| C23 | C28 | CL29 | 121.3° | 120.1° |
| C25 | C24 | H24 | 121.7° | 120.0° |
| C24 | C25 | C26 | 120.6° | 120.2° |
| C24 | C25 | H25 | 119.7° | 119.9° |
| C26 | C25 | H25 | 119.7° | 119.9° |
| C25 | C26 | C27 | 124.6° | 120.3° |
| C25 | C26 | CL30 | 124.0° | 119.8° |
| C27 | C26 | CL30 | 111.3° | 119.9° |
| C26 | C27 | C28 | 116.4° | 120.1° |
| C26 | C27 | H27 | 121.8° | 119.9° |
| C28 | C27 | H27 | 121.8° | 120.0° |
| C27 | C28 | CL29 | 117.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | O20 | 178.5° | 179.7° |
| C6 | C1 | C2 | C3 | 2.1° | 0.2° |
| C6 | C1 | C2 | C18 | 178.5° | 179.7° |
| C1 | C6 | C5 | C4 | 1.8° | 0.5° |
| C1 | C6 | C5 | C7 | 177.9° | 179.5° |
| C1 | C6 | C5 | H5 | 178.1° | 179.7° |
| C1 | C6 | C7 | N8 | 145.0° | 79.5° |
| C1 | C6 | C7 | H7 | 95.0° | 160.5° |
| C1 | C6 | C7 | H7A | 25.0° | 40.5° |
| C6 | C1 | O20 | C21 | 115.6° | 90.3° |
| C1 | C2 | C3 | C18 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 3.4° | 0.1° |
| C1 | C2 | C3 | H3 | 176.5° | 179.9° |
| C2 | C1 | C6 | C5 | 1.2° | 0.5° |
| C2 | C1 | C6 | C7 | 179.2° | 180.0° |
| C1 | C2 | C18 | H18 | 89.8° | 90.0° |
| C1 | C2 | C18 | H18A | 150.2° | 150.0° |
| C1 | C2 | C18 | H18B | 30.3° | 30.0° |
| C2 | C1 | O20 | C21 | 65.7° | 90.0° |
| O20 | C1 | C2 | C3 | 179.4° | 179.9° |
| O20 | C1 | C2 | C18 | 0.1° | 0.0° |
| O20 | C1 | C6 | C5 | 179.9° | 179.8° |
| O20 | C1 | C6 | C7 | 2.2° | 0.3° |
| C1 | O20 | C21 | O22 | 1.4° | 0.0° |
| C1 | O20 | C21 | C23 | 179.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | BR19 | 178.7° | 180.0° |
| C2 | C3 | C4 | C5 | 4.7° | 0.1° |
| C3 | C2 | C18 | H18 | 89.7° | 90.0° |
| C3 | C2 | C18 | H18A | 30.3° | 30.0° |
| C3 | C2 | C18 | H18B | 150.3° | 150.0° |
| C18 | C2 | C3 | C4 | 177.1° | 179.9° |
| C18 | C2 | C3 | H3 | 2.9° | 0.1° |
| C2 | C18 | H18 | H18A | 120.0° | 120.0° |
| C2 | C18 | H18 | H18B | 120.0° | 120.0° |
| C2 | C18 | H18A | H18B | 120.0° | 120.0° |
| C3 | C4 | BR19 | C5 | 177.1° | 179.9° |
| C3 | C4 | C5 | C6 | 3.8° | 0.1° |
| C3 | C4 | C5 | H5 | 176.1° | 180.0° |
| H3 | C3 | C4 | BR19 | 1.3° | 0.1° |
| H3 | C3 | C4 | C5 | 175.3° | 180.0° |
| BR19 | C4 | C5 | C6 | 179.4° | 179.7° |
| BR19 | C4 | C5 | H5 | 0.7° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C5 | C6 | C7 | N8 | 37.2° | 100.0° |
| C5 | C6 | C7 | H7 | 82.8° | 20.0° |
| C5 | C6 | C7 | H7A | 157.2° | 140.0° |
| H5 | C5 | C6 | C7 | 0.3° | 0.2° |
| C6 | C7 | N8 | H7 | 120.0° | 120.0° |
| C6 | C7 | N8 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7A | 118.8° | 120.0° |
| C6 | C7 | N8 | C9 | 99.1° | 180.0° |
| C6 | C7 | N8 | HN8 | 80.9° | 0.0° |
| N8 | C7 | H7 | H7A | 118.8° | 120.0° |
| C7 | N8 | C9 | HN8 | 180.0° | 180.0° |
| C7 | N8 | C9 | C11 | 177.5° | 180.0° |
| C7 | N8 | C9 | O10 | 2.6° | 0.1° |
| H7 | C7 | N8 | C9 | 20.9° | 60.0° |
| H7 | C7 | N8 | HN8 | 159.1° | 120.0° |
| H7A | C7 | N8 | C9 | 140.9° | 60.0° |
| H7A | C7 | N8 | HN8 | 39.0° | 120.0° |
| N8 | C9 | C11 | O10 | 179.9° | 179.9° |
| N8 | C9 | C11 | C16 | 85.1° | 179.7° |
| N8 | C9 | C11 | C12 | 93.5° | 0.0° |
| HN8 | N8 | C9 | C11 | 2.5° | 0.0° |
| HN8 | N8 | C9 | O10 | 177.4° | 179.9° |
| C9 | C11 | C16 | C12 | 178.7° | 179.7° |
| C9 | C11 | C12 | C13 | 180.0° | 180.0° |
| C9 | C11 | C12 | H12 | 0.0° | 0.0° |
| C9 | C11 | C16 | C15 | 179.4° | 179.7° |
| C9 | C11 | C16 | CL17 | 0.3° | 0.3° |
| O10 | C9 | C11 | C16 | 94.8° | 0.2° |
| O10 | C9 | C11 | C12 | 86.6° | 180.0° |
| C16 | C11 | C12 | C13 | 1.3° | 0.2° |
| C16 | C11 | C12 | H12 | 178.7° | 179.7° |
| C11 | C16 | C15 | C14 | 0.3° | 0.6° |
| C11 | C16 | C15 | CL17 | 179.6° | 179.4° |
| C11 | C16 | C15 | H15 | 179.7° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.0° | 0.0° |
| C11 | C12 | C13 | H13 | 179.1° | 180.0° |
| C12 | C11 | C16 | C15 | 1.9° | 0.5° |
| C12 | C11 | C16 | CL17 | 178.4° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 2.7° | 0.0° |
| C12 | C13 | C14 | H14 | 177.3° | 180.0° |
| H12 | C12 | C13 | C14 | 179.1° | 180.0° |
| H12 | C12 | C13 | H13 | 0.9° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 2.0° | 0.3° |
| C13 | C14 | C15 | H15 | 178.0° | 180.0° |
| H13 | C13 | C14 | C15 | 177.3° | 180.0° |
| H13 | C13 | C14 | H14 | 2.7° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | CL17 | 179.9° | 180.0° |
| H14 | C14 | C15 | C16 | 178.0° | 179.7° |
| H14 | C14 | C15 | H15 | 2.0° | 0.1° |
| H15 | C15 | C16 | CL17 | 0.1° | 0.3° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| O20 | C21 | O22 | C23 | 179.5° | 180.0° |
| O20 | C21 | C23 | C24 | 40.1° | 0.3° |
| O20 | C21 | C23 | C28 | 139.6° | 180.0° |
| O22 | C21 | C23 | C24 | 139.4° | 179.7° |
| O22 | C21 | C23 | C28 | 40.8° | 0.0° |
| C21 | C23 | C24 | C28 | 179.8° | 179.7° |
| C21 | C23 | C24 | C25 | 179.5° | 180.0° |
| C21 | C23 | C24 | H24 | 0.5° | 0.1° |
| C21 | C23 | C28 | C27 | 180.0° | 179.7° |
| C21 | C23 | C28 | CL29 | 0.0° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.3° | 0.0° |
| C23 | C24 | C25 | H25 | 178.7° | 179.9° |
| C24 | C23 | C28 | C27 | 0.3° | 0.6° |
| C24 | C23 | C28 | CL29 | 179.8° | 179.7° |
| C28 | C23 | C24 | C25 | 0.2° | 0.3° |
| C28 | C23 | C24 | H24 | 179.8° | 179.8° |
| C23 | C28 | C27 | C26 | 0.3° | 0.6° |
| C23 | C28 | C27 | CL29 | 180.0° | 179.7° |
| C23 | C28 | C27 | H27 | 179.7° | 179.7° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 2.0° | 0.1° |
| C24 | C25 | C26 | CL30 | 179.6° | 180.0° |
| H24 | C24 | C25 | C26 | 178.7° | 179.9° |
| H24 | C24 | C25 | H25 | 1.3° | 0.0° |
| C25 | C26 | C27 | CL30 | 177.8° | 180.0° |
| C25 | C26 | C27 | C28 | 1.4° | 0.2° |
| C25 | C26 | C27 | H27 | 178.6° | 180.0° |
| H25 | C25 | C26 | C27 | 177.9° | 179.9° |
| H25 | C25 | C26 | CL30 | 0.4° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 179.8° |
| C26 | C27 | C28 | CL29 | 179.7° | 179.7° |
| CL30 | C26 | C27 | C28 | 179.3° | 179.7° |
| CL30 | C26 | C27 | H27 | 0.7° | 0.0° |
| H27 | C27 | C28 | CL29 | 0.3° | 0.0° |
