D3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| F1 | C2 | sing | 1.35Å | 1.35Å | |
| C4 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| S30 | C29 | sing | 1.76Å | 1.75Å | Aromatic |
| S30 | C31 | sing | 1.76Å | 1.76Å | Aromatic |
| C7 | O8 | sing | 1.36Å | 1.37Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| O8 | C9 | sing | 1.36Å | 1.37Å | |
| C29 | C28 | doub | 1.33Å | 1.33Å | Aromatic |
| C9 | C35 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | N10 | sing | 1.32Å | 1.34Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | doub | 1.33Å | 1.33Å | Aromatic |
| N10 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C34 | C33 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | C26 | sing | 1.52Å | 1.53Å | |
| C12 | N13 | sing | 1.46Å | 1.48Å | |
| C26 | C24 | sing | 1.51Å | 1.50Å | |
| N13 | C14 | sing | 1.35Å | 1.35Å | |
| C24 | O25 | sing | 1.35Å | 1.34Å | |
| C24 | C15 | doub | 1.35Å | 1.36Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.46Å | |
| C14 | O27 | doub | 1.22Å | 1.21Å | |
| C15 | S16 | sing | 1.76Å | 1.76Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | S16 | sing | 1.76Å | 1.77Å | |
| C17 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | CL23 | sing | 1.74Å | 1.75Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N13 | H5 | sing | 0.97Å | 1.00Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| O25 | H10 | sing | 0.97Å | 0.95Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å | |
| C31 | H14 | sing | 1.08Å | 1.08Å | |
| C32 | H15 | sing | 1.08Å | 1.08Å | |
| C33 | H16 | sing | 1.08Å | 1.08Å | |
| C34 | H17 | sing | 1.08Å | 1.08Å | |
| C35 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 120.2° | 120.1° |
| C3 | C4 | C7 | 120.1° | 120.0° |
| C3 | C4 | H1 | 120.0° | 120.0° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| C3 | C2 | F1 | 119.5° | 120.0° |
| C3 | C2 | C5 | 120.4° | 120.0° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| F1 | C2 | C5 | 120.1° | 120.0° |
| C4 | C7 | O8 | 121.2° | 120.0° |
| C4 | C7 | C6 | 119.2° | 119.9° |
| C7 | C4 | H1 | 119.9° | 120.0° |
| C2 | C5 | C6 | 119.2° | 120.0° |
| C2 | C5 | H2 | 120.4° | 120.0° |
| C29 | S30 | C31 | 92.2° | 91.0° |
| S30 | C29 | C28 | 108.8° | 109.6° |
| S30 | C29 | H13 | 125.6° | 125.2° |
| S30 | C31 | C32 | 108.7° | 109.6° |
| S30 | C31 | H14 | 125.6° | 125.2° |
| O8 | C7 | C6 | 119.5° | 120.1° |
| C7 | O8 | C9 | 124.1° | 118.0° |
| C7 | C6 | C5 | 120.8° | 120.0° |
| C7 | C6 | H3 | 119.6° | 120.0° |
| C6 | C5 | H2 | 120.4° | 120.0° |
| C5 | C6 | H3 | 119.6° | 120.0° |
| O8 | C9 | C35 | 117.8° | 119.7° |
| O8 | C9 | N10 | 122.4° | 119.7° |
| C29 | C28 | C32 | 115.4° | 114.9° |
| C29 | C28 | C12 | 121.9° | 122.6° |
| C28 | C29 | H13 | 125.6° | 125.2° |
| C35 | C9 | N10 | 119.8° | 120.6° |
| C9 | C35 | C34 | 119.7° | 119.1° |
| C9 | C35 | H18 | 120.1° | 120.5° |
| C9 | N10 | C11 | 122.8° | 121.6° |
| C35 | C34 | C33 | 118.3° | 118.5° |
| C35 | C34 | H17 | 120.9° | 120.8° |
| C34 | C35 | H18 | 120.1° | 120.4° |
| C31 | C32 | C28 | 114.9° | 114.9° |
| C32 | C31 | H14 | 125.6° | 125.2° |
| C31 | C32 | H15 | 122.5° | 122.6° |
| N10 | C11 | C33 | 119.0° | 120.9° |
| N10 | C11 | C12 | 120.6° | 119.5° |
| C34 | C33 | C11 | 120.4° | 119.3° |
| C34 | C33 | H16 | 119.8° | 120.3° |
| C33 | C34 | H17 | 120.8° | 120.8° |
| C32 | C28 | C12 | 122.7° | 122.5° |
| C28 | C32 | H15 | 122.6° | 122.5° |
| C28 | C12 | C11 | 112.2° | 109.3° |
| C28 | C12 | C26 | 105.8° | 109.3° |
| C28 | C12 | N13 | 107.6° | 109.5° |
| C33 | C11 | C12 | 120.3° | 119.6° |
| C11 | C33 | H16 | 119.8° | 120.4° |
| C11 | C12 | C26 | 111.1° | 109.3° |
| C11 | C12 | N13 | 110.4° | 108.9° |
| C26 | C12 | N13 | 109.5° | 110.5° |
| C12 | C26 | C24 | 109.8° | 110.3° |
| C12 | C26 | H11 | 109.4° | 109.4° |
| C12 | C26 | H12 | 109.4° | 109.3° |
| C12 | N13 | C14 | 121.4° | 120.5° |
| C12 | N13 | H5 | 119.3° | 119.7° |
| C26 | C24 | O25 | 117.3° | 120.1° |
| C26 | C24 | C15 | 120.7° | 120.0° |
| C24 | C26 | H11 | 109.4° | 109.6° |
| C24 | C26 | H12 | 109.4° | 108.9° |
| N13 | C14 | C15 | 119.1° | 119.8° |
| N13 | C14 | O27 | 120.7° | 120.1° |
| C14 | N13 | H5 | 119.3° | 119.8° |
| O25 | C24 | C15 | 122.0° | 120.0° |
| C24 | O25 | H10 | 109.5° | 114.1° |
| C24 | C15 | C14 | 118.4° | 119.5° |
| C24 | C15 | S16 | 122.9° | 120.2° |
| C22 | C21 | C20 | 120.2° | 120.1° |
| C21 | C22 | C17 | 119.7° | 119.9° |
| C22 | C21 | H8 | 119.9° | 119.9° |
| C21 | C22 | H9 | 120.1° | 120.0° |
| C21 | C20 | C19 | 120.1° | 120.2° |
| C21 | C20 | H7 | 119.9° | 119.9° |
| C20 | C21 | H8 | 119.9° | 120.0° |
| C22 | C17 | S16 | 122.1° | 120.1° |
| C22 | C17 | C18 | 120.1° | 119.8° |
| C17 | C22 | H9 | 120.2° | 120.0° |
| C15 | C14 | O27 | 120.2° | 120.1° |
| C14 | C15 | S16 | 118.6° | 120.3° |
| C15 | S16 | C17 | 105.9° | 103.0° |
| C20 | C19 | C18 | 120.4° | 120.0° |
| C20 | C19 | H6 | 119.8° | 120.0° |
| C19 | C20 | H7 | 119.9° | 119.9° |
| S16 | C17 | C18 | 117.8° | 120.1° |
| C17 | C18 | C19 | 119.4° | 119.9° |
| C17 | C18 | CL23 | 119.5° | 120.0° |
| C19 | C18 | CL23 | 121.1° | 120.0° |
| C18 | C19 | H6 | 119.8° | 120.0° |
| H11 | C26 | H12 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | F1 | 179.0° | 179.9° |
| C3 | C4 | C7 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C5 | 0.1° | 0.0° |
| C3 | C4 | C7 | O8 | 179.5° | 179.7° |
| C3 | C4 | C7 | C6 | 3.1° | 0.3° |
| C3 | C2 | F1 | C5 | 178.8° | 179.9° |
| C2 | C3 | C4 | C7 | 1.8° | 0.0° |
| C3 | C2 | C5 | C6 | 0.7° | 0.2° |
| C2 | C3 | C4 | H1 | 178.2° | 179.6° |
| C3 | C2 | C5 | H2 | 179.3° | 179.7° |
| F1 | C2 | C5 | C6 | 179.5° | 179.7° |
| F1 | C2 | C5 | H2 | 0.5° | 0.2° |
| F1 | C2 | C3 | H4 | 1.1° | 0.1° |
| C4 | C7 | O8 | C6 | 176.4° | 180.0° |
| C4 | C7 | C6 | C5 | 2.5° | 0.5° |
| C4 | C7 | O8 | C9 | 64.0° | 173.6° |
| C4 | C7 | C6 | H3 | 177.5° | 179.5° |
| C7 | C4 | C3 | H4 | 178.2° | 180.0° |
| C2 | C5 | C6 | C7 | 0.6° | 0.5° |
| C2 | C5 | C6 | H2 | 180.0° | 179.5° |
| C2 | C5 | C6 | H3 | 179.4° | 179.5° |
| C5 | C2 | C3 | H4 | 179.9° | 180.0° |
| S30 | C29 | C28 | H13 | 180.0° | 180.0° |
| C29 | S30 | C31 | C32 | 0.6° | 0.0° |
| S30 | C29 | C28 | C32 | 0.8° | 0.0° |
| S30 | C29 | C28 | C12 | 179.7° | 179.8° |
| C29 | S30 | C31 | H14 | 179.4° | 180.0° |
| C31 | S30 | C29 | C28 | 0.8° | 0.0° |
| S30 | C31 | C32 | H14 | 180.0° | 180.0° |
| S30 | C31 | C32 | C28 | 0.2° | 0.0° |
| C31 | S30 | C29 | H13 | 179.2° | 180.0° |
| S30 | C31 | C32 | H15 | 179.8° | 179.7° |
| O8 | C7 | C6 | C5 | 179.0° | 179.5° |
| C7 | O8 | C9 | C35 | 164.4° | 139.5° |
| C7 | O8 | C9 | N10 | 15.5° | 41.3° |
| O8 | C7 | C4 | H1 | 0.5° | 0.1° |
| O8 | C7 | C6 | H3 | 1.0° | 0.5° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | O8 | C9 | 119.6° | 6.4° |
| C6 | C7 | C4 | H1 | 176.9° | 179.9° |
| C7 | C6 | C5 | H2 | 179.4° | 180.0° |
| O8 | C9 | C35 | N10 | 179.9° | 179.2° |
| O8 | C9 | C35 | C34 | 178.7° | 179.9° |
| O8 | C9 | N10 | C11 | 178.3° | 179.7° |
| O8 | C9 | C35 | H18 | 1.3° | 0.8° |
| C29 | C28 | C32 | C31 | 0.4° | 0.0° |
| C29 | C28 | C32 | C12 | 179.5° | 179.8° |
| C29 | C28 | C12 | C11 | 5.4° | 89.7° |
| C29 | C28 | C12 | C26 | 115.9° | 29.9° |
| C29 | C28 | C12 | N13 | 127.1° | 151.1° |
| C29 | C28 | C32 | H15 | 179.6° | 179.7° |
| C9 | C35 | C34 | H18 | 180.0° | 179.3° |
| C35 | C9 | N10 | C11 | 1.6° | 0.6° |
| C9 | C35 | C34 | C33 | 0.2° | 0.5° |
| C9 | C35 | C34 | H17 | 179.8° | 179.4° |
| N10 | C9 | C35 | C34 | 1.2° | 0.8° |
| C9 | N10 | C11 | C33 | 0.9° | 0.0° |
| C9 | N10 | C11 | C12 | 178.5° | 179.7° |
| N10 | C9 | C35 | H18 | 178.8° | 179.9° |
| C35 | C34 | C33 | H17 | 180.0° | 179.9° |
| C35 | C34 | C33 | C11 | 0.5° | 0.1° |
| C35 | C34 | C33 | H16 | 179.5° | 179.9° |
| C31 | C32 | C28 | H15 | 180.0° | 179.7° |
| C31 | C32 | C28 | C12 | 179.9° | 179.8° |
| N10 | C11 | C33 | C34 | 0.2° | 0.3° |
| N10 | C11 | C12 | C28 | 88.7° | 124.9° |
| N10 | C11 | C33 | C12 | 179.4° | 179.7° |
| N10 | C11 | C12 | C26 | 29.6° | 115.4° |
| N10 | C11 | C12 | N13 | 151.2° | 5.4° |
| N10 | C11 | C33 | H16 | 179.8° | 179.7° |
| C34 | C33 | C11 | H16 | 180.0° | 180.0° |
| C34 | C33 | C11 | C12 | 179.6° | 180.0° |
| C33 | C34 | C35 | H18 | 179.8° | 179.7° |
| C32 | C28 | C12 | C11 | 175.2° | 90.0° |
| C32 | C28 | C12 | C26 | 63.5° | 150.3° |
| C32 | C28 | C12 | N13 | 53.5° | 29.2° |
| C32 | C28 | C29 | H13 | 179.2° | 180.0° |
| C28 | C32 | C31 | H14 | 179.8° | 180.0° |
| C28 | C12 | C11 | C33 | 90.8° | 54.7° |
| C28 | C12 | C11 | C26 | 118.2° | 119.7° |
| C28 | C12 | C11 | N13 | 120.1° | 119.6° |
| C28 | C12 | C26 | N13 | 115.7° | 120.5° |
| C28 | C12 | C26 | C24 | 166.3° | 170.1° |
| C28 | C12 | N13 | C14 | 151.0° | 158.8° |
| C28 | C12 | N13 | H5 | 29.0° | 21.3° |
| C28 | C12 | C26 | H11 | 73.7° | 69.2° |
| C28 | C12 | C26 | H12 | 46.2° | 50.3° |
| C12 | C28 | C29 | H13 | 0.3° | 0.3° |
| C12 | C28 | C32 | H15 | 0.1° | 0.1° |
| C33 | C11 | C12 | C26 | 151.0° | 64.9° |
| C33 | C11 | C12 | N13 | 29.4° | 174.3° |
| C11 | C33 | C34 | H17 | 179.5° | 179.9° |
| C11 | C12 | C26 | N13 | 122.2° | 119.8° |
| C11 | C12 | C26 | C24 | 71.7° | 70.2° |
| C11 | C12 | N13 | C14 | 86.2° | 81.7° |
| C11 | C12 | N13 | H5 | 93.8° | 98.2° |
| C11 | C12 | C26 | H11 | 48.3° | 50.5° |
| C11 | C12 | C26 | H12 | 168.3° | 170.0° |
| C12 | C11 | C33 | H16 | 0.4° | 0.0° |
| C12 | C26 | C24 | H11 | 120.0° | 120.5° |
| C12 | C26 | C24 | H12 | 120.1° | 120.1° |
| C26 | C12 | N13 | C14 | 36.4° | 38.3° |
| C12 | C26 | C24 | O25 | 143.5° | 146.4° |
| C12 | C26 | C24 | C15 | 34.2° | 33.6° |
| C26 | C12 | N13 | H5 | 143.6° | 141.7° |
| C12 | C26 | H11 | H12 | 119.9° | 119.6° |
| N13 | C12 | C26 | C24 | 50.5° | 49.6° |
| C12 | N13 | C14 | H5 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 0.7° | 6.4° |
| C12 | N13 | C14 | O27 | 179.4° | 173.8° |
| N13 | C12 | C26 | H11 | 170.6° | 170.3° |
| N13 | C12 | C26 | H12 | 69.5° | 70.2° |
| C26 | C24 | O25 | C15 | 177.7° | 179.9° |
| C26 | C24 | C15 | C14 | 1.3° | 1.9° |
| C26 | C24 | C15 | S16 | 179.3° | 178.1° |
| C26 | C24 | O25 | H10 | 180.0° | 174.9° |
| C24 | C26 | H11 | H12 | 119.9° | 119.3° |
| N13 | C14 | C15 | C24 | 20.2° | 13.6° |
| N13 | C14 | C15 | O27 | 179.9° | 179.8° |
| N13 | C14 | C15 | S16 | 160.4° | 166.4° |
| O25 | C24 | C15 | C14 | 178.9° | 178.0° |
| O25 | C24 | C15 | S16 | 1.7° | 1.9° |
| O25 | C24 | C26 | H11 | 23.4° | 25.9° |
| O25 | C24 | C26 | H12 | 96.5° | 93.6° |
| C24 | C15 | C14 | S16 | 179.4° | 180.0° |
| C24 | C15 | C14 | O27 | 159.7° | 166.1° |
| C24 | C15 | S16 | C17 | 85.6° | 111.1° |
| C15 | C24 | O25 | H10 | 2.3° | 5.1° |
| C15 | C24 | C26 | H11 | 154.3° | 154.1° |
| C15 | C24 | C26 | H12 | 85.8° | 86.5° |
| C22 | C21 | C20 | H8 | 180.0° | 179.5° |
| C21 | C22 | C17 | H9 | 180.0° | 179.5° |
| C22 | C21 | C20 | C19 | 0.3° | 0.2° |
| C21 | C22 | C17 | S16 | 177.5° | 179.8° |
| C21 | C22 | C17 | C18 | 1.8° | 0.5° |
| C22 | C21 | C20 | H7 | 179.7° | 179.8° |
| C20 | C21 | C22 | C17 | 1.1° | 0.5° |
| C21 | C20 | C19 | H7 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.9° | 0.0° |
| C21 | C20 | C19 | H6 | 179.1° | 180.0° |
| C20 | C21 | C22 | H9 | 178.9° | 180.0° |
| C22 | C17 | S16 | C15 | 18.5° | 4.2° |
| C22 | C17 | S16 | C18 | 179.3° | 179.7° |
| C22 | C17 | C18 | C19 | 1.2° | 0.3° |
| C22 | C17 | C18 | CL23 | 178.6° | 179.8° |
| C17 | C22 | C21 | H8 | 178.9° | 180.0° |
| C14 | C15 | S16 | C17 | 95.0° | 68.9° |
| C15 | C14 | N13 | H5 | 179.3° | 173.7° |
| O27 | C14 | C15 | S16 | 19.7° | 13.9° |
| O27 | C14 | N13 | H5 | 0.6° | 6.1° |
| C15 | S16 | C17 | C18 | 160.8° | 175.5° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C20 | C19 | C18 | H6 | 180.0° | 180.0° |
| C20 | C19 | C18 | CL23 | 180.0° | 180.0° |
| C19 | C20 | C21 | H8 | 179.7° | 179.7° |
| S16 | C17 | C18 | C19 | 178.1° | 180.0° |
| S16 | C17 | C18 | CL23 | 2.1° | 0.1° |
| S16 | C17 | C22 | H9 | 2.5° | 0.3° |
| C17 | C18 | C19 | CL23 | 179.8° | 179.9° |
| C17 | C18 | C19 | H6 | 179.8° | 180.0° |
| C18 | C17 | C22 | H9 | 178.1° | 180.0° |
| C18 | C19 | C20 | H7 | 179.1° | 180.0° |
| CL23 | C18 | C19 | H6 | 0.0° | 0.1° |
| H1 | C4 | C3 | H4 | 1.8° | 0.3° |
| H2 | C5 | C6 | H3 | 0.6° | 0.0° |
| H6 | C19 | C20 | H7 | 0.9° | 0.1° |
| H7 | C20 | C21 | H8 | 0.3° | 0.3° |
| H8 | C21 | C22 | H9 | 1.1° | 0.5° |
| H14 | C31 | C32 | H15 | 0.2° | 0.3° |
| H16 | C33 | C34 | H17 | 0.5° | 0.1° |
| H17 | C34 | C35 | H18 | 0.2° | 0.1° |
