D4A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F32 | C17 | sing | 1.35Å | 1.34Å | |
| C17 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | N28 | sing | 1.40Å | 1.40Å | |
| C9 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| CL35 | C19 | sing | 1.74Å | 1.74Å | |
| O31 | C23 | sing | 1.35Å | 1.37Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N28 | C21 | sing | 1.39Å | 1.40Å | |
| C18 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | S34 | sing | 1.76Å | 1.77Å | |
| S34 | C22 | sing | 1.76Å | 1.72Å | |
| C23 | C22 | doub | 1.35Å | 1.34Å | |
| C23 | C25 | sing | 1.50Å | 1.48Å | |
| C21 | N27 | doub | 1.32Å | 1.34Å | Aromatic |
| C21 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C24 | sing | 1.47Å | 1.49Å | |
| N27 | C20 | sing | 1.32Å | 1.34Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C11 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C26 | sing | 1.51Å | 1.51Å | |
| C20 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | O29 | doub | 1.22Å | 1.22Å | |
| C24 | O30 | sing | 1.36Å | 1.37Å | |
| C26 | O30 | sing | 1.44Å | 1.43Å | |
| C26 | C15 | sing | 1.51Å | 1.47Å | |
| C3 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.33Å | 1.38Å | Aromatic |
| C15 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | S33 | sing | 1.76Å | 1.72Å | Aromatic |
| C12 | C13 | doub | 1.33Å | 1.38Å | Aromatic |
| S33 | C13 | sing | 1.76Å | 1.71Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| N28 | H17 | sing | 0.97Å | 1.00Å | |
| O31 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F32 | C17 | C7 | 119.6° | 119.9° |
| F32 | C17 | C6 | 118.5° | 120.0° |
| C7 | C17 | C6 | 121.9° | 120.1° |
| C17 | C7 | C5 | 119.0° | 120.0° |
| C17 | C7 | H6 | 120.5° | 119.9° |
| C17 | C6 | C4 | 118.5° | 120.1° |
| C17 | C6 | H4 | 120.8° | 120.0° |
| C7 | C5 | C16 | 119.9° | 120.0° |
| C7 | C5 | H3 | 120.0° | 120.0° |
| C5 | C7 | H6 | 120.5° | 120.1° |
| C6 | C4 | C16 | 120.7° | 119.9° |
| C6 | C4 | H1 | 119.6° | 120.0° |
| C4 | C6 | H4 | 120.8° | 120.0° |
| C5 | C16 | C4 | 120.0° | 119.9° |
| C5 | C16 | N28 | 121.7° | 120.1° |
| C16 | C5 | H3 | 120.0° | 120.0° |
| C4 | C16 | N28 | 118.3° | 120.0° |
| C16 | C4 | H1 | 119.6° | 120.0° |
| C16 | N28 | C21 | 122.7° | 120.1° |
| C16 | N28 | H17 | 118.7° | 120.0° |
| C2 | C9 | C19 | 120.5° | 120.1° |
| C9 | C2 | C1 | 119.2° | 120.2° |
| C2 | C9 | H8 | 119.8° | 119.9° |
| C9 | C2 | H14 | 120.4° | 119.9° |
| C9 | C19 | CL35 | 118.4° | 120.1° |
| C9 | C19 | C18 | 120.3° | 119.9° |
| C19 | C9 | H8 | 119.7° | 120.0° |
| C2 | C1 | C8 | 120.6° | 120.1° |
| C2 | C1 | H13 | 119.7° | 120.0° |
| C1 | C2 | H14 | 120.4° | 119.9° |
| CL35 | C19 | C18 | 121.2° | 120.1° |
| O31 | C23 | C22 | 121.7° | 119.4° |
| O31 | C23 | C25 | 114.3° | 119.3° |
| C23 | O31 | H18 | 109.5° | 114.0° |
| C19 | C18 | C8 | 118.9° | 119.9° |
| C19 | C18 | S34 | 119.3° | 120.1° |
| C1 | C8 | C18 | 120.5° | 119.9° |
| C1 | C8 | H7 | 119.8° | 120.1° |
| C8 | C1 | H13 | 119.7° | 119.9° |
| N28 | C21 | N27 | 120.4° | 119.7° |
| N28 | C21 | C11 | 116.9° | 119.7° |
| C21 | N28 | H17 | 118.6° | 120.0° |
| C8 | C18 | S34 | 121.8° | 120.1° |
| C18 | C8 | H7 | 119.8° | 120.0° |
| C18 | S34 | C22 | 103.7° | 103.0° |
| S34 | C22 | C23 | 124.5° | 120.3° |
| S34 | C22 | C24 | 116.7° | 120.2° |
| C22 | C23 | C25 | 123.9° | 121.3° |
| C23 | C22 | C24 | 118.7° | 119.5° |
| C23 | C25 | C26 | 109.0° | 110.3° |
| C23 | C25 | H15 | 109.6° | 109.3° |
| C23 | C25 | H16 | 109.6° | 109.3° |
| N27 | C21 | C11 | 122.7° | 120.6° |
| C21 | N27 | C20 | 118.0° | 121.6° |
| C21 | C11 | C3 | 119.3° | 119.1° |
| C21 | C11 | H5 | 120.3° | 120.5° |
| C22 | C24 | O29 | 123.2° | 121.2° |
| C22 | C24 | O30 | 115.0° | 117.5° |
| N27 | C20 | C26 | 116.9° | 119.5° |
| N27 | C20 | C10 | 122.1° | 120.9° |
| C25 | C26 | C20 | 111.5° | 109.6° |
| C25 | C26 | O30 | 107.8° | 109.0° |
| C25 | C26 | C15 | 109.0° | 109.6° |
| C26 | C25 | H15 | 109.6° | 109.3° |
| C26 | C25 | H16 | 109.6° | 109.4° |
| C11 | C3 | C10 | 118.1° | 118.5° |
| C3 | C11 | H5 | 120.3° | 120.4° |
| C11 | C3 | H12 | 120.9° | 120.8° |
| C26 | C20 | C10 | 121.0° | 119.6° |
| C20 | C26 | O30 | 110.3° | 109.5° |
| C20 | C26 | C15 | 110.8° | 109.6° |
| C20 | C10 | C3 | 119.7° | 119.3° |
| C20 | C10 | H9 | 120.1° | 120.4° |
| O29 | C24 | O30 | 121.8° | 121.2° |
| C24 | O30 | C26 | 118.7° | 114.4° |
| O30 | C26 | C15 | 107.3° | 109.6° |
| C26 | C15 | C14 | 127.3° | 122.5° |
| C26 | C15 | C12 | 122.1° | 122.5° |
| C3 | C10 | H9 | 120.1° | 120.3° |
| C10 | C3 | H12 | 120.9° | 120.7° |
| C14 | C15 | C12 | 110.6° | 115.0° |
| C15 | C14 | S33 | 111.7° | 109.6° |
| C15 | C14 | H2 | 124.1° | 125.2° |
| C15 | C12 | C13 | 114.9° | 114.9° |
| C15 | C12 | H10 | 122.5° | 122.6° |
| C14 | S33 | C13 | 93.1° | 91.0° |
| S33 | C14 | H2 | 124.1° | 125.2° |
| C12 | C13 | S33 | 109.7° | 109.5° |
| C13 | C12 | H10 | 122.6° | 122.5° |
| C12 | C13 | H11 | 125.1° | 125.2° |
| S33 | C13 | H11 | 125.2° | 125.2° |
| H15 | C25 | H16 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F32 | C17 | C7 | C6 | 179.8° | 179.7° |
| F32 | C17 | C7 | C5 | 179.7° | 180.0° |
| F32 | C17 | C6 | C4 | 179.8° | 179.8° |
| F32 | C17 | C6 | H4 | 0.2° | 0.2° |
| F32 | C17 | C7 | H6 | 0.3° | 0.5° |
| C17 | C7 | C5 | H6 | 180.0° | 179.5° |
| C7 | C17 | C6 | C4 | 0.5° | 0.0° |
| C17 | C7 | C5 | C16 | 0.7° | 0.5° |
| C17 | C7 | C5 | H3 | 179.2° | 180.0° |
| C7 | C17 | C6 | H4 | 179.5° | 179.9° |
| C6 | C17 | C7 | C5 | 0.0° | 0.3° |
| C17 | C6 | C4 | H4 | 180.0° | 180.0° |
| C17 | C6 | C4 | C16 | 0.2° | 0.0° |
| C17 | C6 | C4 | H1 | 179.8° | 179.8° |
| C6 | C17 | C7 | H6 | 180.0° | 179.8° |
| C7 | C5 | C16 | H3 | 180.0° | 179.4° |
| C7 | C5 | C16 | C4 | 1.0° | 0.5° |
| C7 | C5 | C16 | N28 | 179.9° | 179.5° |
| C6 | C4 | C16 | C5 | 0.5° | 0.3° |
| C6 | C4 | C16 | H1 | 180.0° | 179.8° |
| C6 | C4 | C16 | N28 | 179.5° | 179.8° |
| C5 | C16 | C4 | N28 | 179.0° | 180.0° |
| C5 | C16 | N28 | C21 | 54.1° | 138.5° |
| C5 | C16 | C4 | H1 | 179.5° | 180.0° |
| C16 | C5 | C7 | H6 | 179.3° | 180.0° |
| C5 | C16 | N28 | H17 | 125.8° | 41.5° |
| C4 | C16 | N28 | C21 | 126.9° | 41.4° |
| C4 | C16 | C5 | H3 | 179.0° | 180.0° |
| C16 | C4 | C6 | H4 | 179.8° | 180.0° |
| C4 | C16 | N28 | H17 | 53.1° | 138.5° |
| C16 | N28 | C21 | H17 | 180.0° | 180.0° |
| C16 | N28 | C21 | N27 | 18.2° | 171.2° |
| C16 | N28 | C21 | C11 | 161.2° | 8.8° |
| N28 | C16 | C4 | H1 | 0.6° | 0.0° |
| N28 | C16 | C5 | H3 | 0.1° | 0.1° |
| C2 | C9 | C19 | H8 | 180.0° | 179.8° |
| C9 | C2 | C1 | H14 | 180.0° | 179.9° |
| C2 | C9 | C19 | CL35 | 179.0° | 180.0° |
| C2 | C9 | C19 | C18 | 0.1° | 0.2° |
| C9 | C2 | C1 | C8 | 0.5° | 0.1° |
| C9 | C2 | C1 | H13 | 179.5° | 180.0° |
| C19 | C9 | C2 | C1 | 0.6° | 0.2° |
| C9 | C19 | CL35 | C18 | 179.1° | 179.8° |
| C9 | C19 | C18 | C8 | 0.9° | 0.0° |
| C9 | C19 | C18 | S34 | 179.2° | 179.9° |
| C19 | C9 | C2 | H14 | 179.4° | 179.7° |
| C2 | C1 | C8 | H13 | 180.0° | 179.9° |
| C2 | C1 | C8 | C18 | 0.3° | 0.3° |
| C2 | C1 | C8 | H7 | 179.7° | 180.0° |
| C1 | C2 | C9 | H8 | 179.4° | 180.0° |
| CL35 | C19 | C18 | C8 | 178.2° | 179.8° |
| CL35 | C19 | C18 | S34 | 0.1° | 0.3° |
| CL35 | C19 | C9 | H8 | 0.9° | 0.2° |
| O31 | C23 | C22 | S34 | 1.6° | 0.3° |
| O31 | C23 | C22 | C25 | 175.8° | 180.0° |
| O31 | C23 | C22 | C24 | 179.2° | 179.4° |
| O31 | C23 | C25 | C26 | 152.9° | 159.1° |
| O31 | C23 | C25 | H15 | 87.2° | 80.6° |
| O31 | C23 | C25 | H16 | 33.0° | 38.8° |
| C19 | C18 | C8 | C1 | 1.0° | 0.3° |
| C19 | C18 | C8 | S34 | 178.3° | 179.9° |
| C19 | C18 | S34 | C22 | 164.6° | 179.7° |
| C19 | C18 | C8 | H7 | 179.1° | 179.9° |
| C18 | C19 | C9 | H8 | 179.9° | 180.0° |
| C1 | C8 | C18 | H7 | 180.0° | 179.7° |
| C1 | C8 | C18 | S34 | 179.2° | 179.7° |
| C8 | C1 | C2 | H14 | 179.5° | 180.0° |
| N28 | C21 | N27 | C11 | 179.4° | 179.9° |
| N28 | C21 | N27 | C20 | 178.5° | 180.0° |
| N28 | C21 | C11 | C3 | 178.7° | 180.0° |
| N28 | C21 | C11 | H5 | 1.3° | 0.4° |
| C8 | C18 | S34 | C22 | 17.1° | 0.3° |
| C18 | C8 | C1 | H13 | 179.8° | 179.7° |
| C18 | S34 | C22 | C23 | 91.0° | 115.2° |
| C18 | S34 | C22 | C24 | 89.8° | 65.1° |
| S34 | C18 | C8 | H7 | 0.8° | 0.0° |
| S34 | C22 | C23 | C24 | 179.2° | 179.8° |
| S34 | C22 | C23 | C25 | 177.4° | 179.7° |
| S34 | C22 | C24 | O29 | 0.1° | 9.4° |
| S34 | C22 | C24 | O30 | 179.6° | 170.5° |
| C22 | C23 | C25 | C26 | 23.2° | 20.8° |
| C23 | C22 | C24 | O29 | 179.4° | 170.3° |
| C23 | C22 | C24 | O30 | 0.3° | 9.7° |
| C22 | C23 | C25 | H15 | 96.8° | 99.4° |
| C22 | C23 | C25 | H16 | 143.1° | 141.2° |
| C22 | C23 | O31 | H18 | 180.0° | 5.1° |
| C25 | C23 | C22 | C24 | 3.4° | 0.5° |
| C23 | C25 | C26 | H15 | 119.9° | 120.3° |
| C23 | C25 | C26 | H16 | 119.9° | 120.3° |
| C23 | C25 | C26 | C20 | 70.4° | 70.9° |
| C23 | C25 | C26 | O30 | 50.8° | 49.0° |
| C23 | C25 | C26 | C15 | 167.0° | 168.9° |
| C23 | C25 | H15 | H16 | 120.2° | 119.5° |
| C25 | C23 | O31 | H18 | 3.9° | 174.8° |
| N27 | C21 | C11 | C3 | 0.8° | 0.1° |
| C21 | N27 | C20 | C26 | 177.4° | 179.7° |
| C21 | N27 | C20 | C10 | 0.3° | 0.4° |
| N27 | C21 | C11 | H5 | 179.3° | 179.7° |
| N27 | C21 | N28 | H17 | 161.8° | 8.8° |
| C11 | C21 | N27 | C20 | 0.9° | 0.1° |
| C21 | C11 | C3 | H5 | 180.0° | 179.6° |
| C21 | C11 | C3 | C10 | 0.0° | 0.3° |
| C21 | C11 | C3 | H12 | 180.0° | 179.7° |
| C11 | C21 | N28 | H17 | 18.8° | 171.3° |
| C22 | C24 | O29 | O30 | 179.7° | 180.0° |
| C22 | C24 | O30 | C26 | 33.3° | 41.6° |
| N27 | C20 | C26 | C25 | 30.7° | 0.0° |
| N27 | C20 | C26 | C10 | 177.8° | 179.9° |
| N27 | C20 | C26 | O30 | 150.4° | 119.5° |
| N27 | C20 | C26 | C15 | 90.9° | 120.2° |
| N27 | C20 | C10 | C3 | 0.4° | 0.6° |
| N27 | C20 | C10 | H9 | 179.5° | 180.0° |
| C25 | C26 | C20 | O30 | 119.7° | 119.5° |
| C25 | C26 | C20 | C15 | 121.6° | 120.2° |
| C25 | C26 | C20 | C10 | 147.0° | 180.0° |
| C25 | C26 | O30 | C24 | 59.9° | 61.5° |
| C25 | C26 | O30 | C15 | 117.3° | 119.9° |
| C25 | C26 | C15 | C14 | 110.0° | 30.2° |
| C25 | C26 | C15 | C12 | 69.7° | 149.8° |
| C26 | C25 | H15 | H16 | 120.2° | 119.6° |
| C11 | C3 | C10 | C20 | 0.6° | 0.6° |
| C11 | C3 | C10 | H12 | 180.0° | 180.0° |
| C11 | C3 | C10 | H9 | 179.4° | 180.0° |
| C20 | C26 | O30 | C24 | 62.0° | 58.4° |
| C20 | C26 | O30 | C15 | 120.7° | 120.2° |
| C26 | C20 | C10 | C3 | 178.1° | 179.4° |
| C20 | C26 | C15 | C14 | 13.1° | 90.0° |
| C20 | C26 | C15 | C12 | 167.2° | 90.0° |
| C26 | C20 | C10 | H9 | 1.9° | 0.0° |
| C20 | C26 | C25 | H15 | 169.7° | 168.9° |
| C20 | C26 | C25 | H16 | 49.6° | 49.4° |
| C10 | C20 | C26 | O30 | 27.3° | 60.6° |
| C10 | C20 | C26 | C15 | 91.3° | 59.7° |
| C20 | C10 | C3 | H9 | 180.0° | 179.4° |
| C20 | C10 | C3 | H12 | 179.4° | 179.4° |
| O29 | C24 | O30 | C26 | 147.0° | 138.4° |
| C24 | O30 | C26 | C15 | 177.2° | 178.6° |
| O30 | C26 | C15 | C14 | 133.5° | 149.8° |
| O30 | C26 | C15 | C12 | 46.8° | 30.2° |
| O30 | C26 | C25 | H15 | 69.1° | 71.3° |
| O30 | C26 | C25 | H16 | 170.7° | 169.3° |
| C26 | C15 | C14 | C12 | 179.8° | 180.0° |
| C26 | C15 | C14 | S33 | 179.8° | 180.0° |
| C26 | C15 | C12 | C13 | 179.9° | 179.7° |
| C26 | C15 | C14 | H2 | 0.1° | 0.3° |
| C26 | C15 | C12 | H10 | 0.2° | 0.2° |
| C15 | C26 | C25 | H15 | 47.1° | 48.7° |
| C15 | C26 | C25 | H16 | 73.1° | 70.8° |
| C10 | C3 | C11 | H5 | 179.9° | 180.0° |
| C15 | C14 | S33 | H2 | 180.0° | 179.7° |
| C14 | C15 | C12 | C13 | 0.4° | 0.3° |
| C15 | C14 | S33 | C13 | 0.3° | 0.3° |
| C14 | C15 | C12 | H10 | 179.6° | 179.8° |
| C12 | C15 | C14 | S33 | 0.4° | 0.0° |
| C15 | C12 | C13 | H10 | 180.0° | 179.5° |
| C15 | C12 | C13 | S33 | 0.2° | 0.5° |
| C12 | C15 | C14 | H2 | 179.6° | 179.7° |
| C15 | C12 | C13 | H11 | 179.8° | 179.5° |
| C14 | S33 | C13 | C12 | 0.1° | 0.4° |
| C14 | S33 | C13 | H11 | 179.9° | 179.6° |
| C12 | C13 | S33 | H11 | 180.0° | 180.0° |
| C13 | S33 | C14 | H2 | 179.8° | 180.0° |
| S33 | C13 | C12 | H10 | 179.8° | 180.0° |
| H1 | C4 | C6 | H4 | 0.2° | 0.2° |
| H3 | C5 | C7 | H6 | 0.8° | 0.5° |
| H5 | C11 | C3 | H12 | 0.0° | 0.1° |
| H7 | C8 | C1 | H13 | 0.2° | 0.1° |
| H8 | C9 | C2 | H14 | 0.7° | 0.1° |
| H9 | C10 | C3 | H12 | 0.6° | 0.0° |
| H10 | C12 | C13 | H11 | 0.2° | 0.0° |
| H13 | C1 | C2 | H14 | 0.6° | 0.1° |
