D4J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | O8 | sing | 1.36Å | 1.38Å | |
| O8 | C9 | sing | 1.36Å | 1.38Å | |
| C9 | C35 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | N10 | sing | 1.32Å | 1.34Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| N10 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| S30 | C31 | sing | 1.76Å | 1.76Å | Aromatic |
| S30 | C29 | sing | 1.76Å | 1.76Å | Aromatic |
| C34 | C33 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | C32 | doub | 1.33Å | 1.34Å | Aromatic |
| C29 | C28 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C32 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | C26 | sing | 1.52Å | 1.54Å | |
| C12 | N13 | sing | 1.46Å | 1.48Å | |
| C26 | C24 | sing | 1.51Å | 1.51Å | |
| N13 | C14 | sing | 1.35Å | 1.36Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | O25 | sing | 1.35Å | 1.34Å | |
| C24 | C15 | doub | 1.35Å | 1.36Å | |
| C22 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.47Å | |
| C14 | O27 | doub | 1.22Å | 1.21Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | S16 | sing | 1.76Å | 1.77Å | |
| C17 | S16 | sing | 1.76Å | 1.78Å | |
| C17 | C18 | doub | 1.39Å | 1.42Å | 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) |
| F1 | C2 | C5 | 120.1° | 120.0° |
| F1 | C2 | C3 | 119.9° | 120.0° |
| C5 | C2 | C3 | 120.0° | 120.0° |
| C2 | C5 | C6 | 119.8° | 120.0° |
| C2 | C5 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C6 | C5 | H2 | 120.1° | 120.0° |
| C5 | C6 | H3 | 119.6° | 120.0° |
| C3 | C4 | C7 | 120.3° | 120.0° |
| C3 | C4 | H1 | 119.9° | 120.0° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| C6 | C7 | C4 | 119.0° | 119.9° |
| C6 | C7 | O8 | 120.2° | 120.0° |
| C7 | C6 | H3 | 119.7° | 120.1° |
| C4 | C7 | O8 | 120.8° | 120.1° |
| C7 | C4 | H1 | 119.8° | 120.0° |
| C7 | O8 | C9 | 122.1° | 118.0° |
| O8 | C9 | C35 | 119.8° | 119.7° |
| O8 | C9 | N10 | 121.5° | 119.7° |
| C35 | C9 | N10 | 118.7° | 120.6° |
| C9 | C35 | C34 | 119.1° | 119.1° |
| C9 | C35 | H18 | 120.5° | 120.4° |
| C9 | N10 | C11 | 124.7° | 121.6° |
| C35 | C34 | C33 | 119.6° | 118.5° |
| C35 | C34 | H17 | 120.2° | 120.7° |
| C34 | C35 | H18 | 120.4° | 120.5° |
| N10 | C11 | C33 | 118.3° | 120.9° |
| N10 | C11 | C12 | 119.7° | 119.5° |
| C31 | S30 | C29 | 90.9° | 91.0° |
| S30 | C31 | C32 | 109.5° | 109.6° |
| S30 | C31 | H14 | 125.3° | 125.2° |
| S30 | C29 | C28 | 110.7° | 109.6° |
| S30 | C29 | H13 | 124.7° | 125.2° |
| C34 | C33 | C11 | 119.5° | 119.3° |
| C34 | C33 | H16 | 120.3° | 120.4° |
| C33 | C34 | H17 | 120.2° | 120.7° |
| C31 | C32 | C28 | 116.1° | 114.9° |
| C32 | C31 | H14 | 125.3° | 125.2° |
| C31 | C32 | H15 | 121.9° | 122.6° |
| C29 | C28 | C32 | 112.8° | 114.9° |
| C29 | C28 | C12 | 124.9° | 122.5° |
| C28 | C29 | H13 | 124.6° | 125.2° |
| C33 | C11 | C12 | 122.0° | 119.6° |
| C11 | C33 | H16 | 120.2° | 120.3° |
| C11 | C12 | C28 | 112.0° | 109.3° |
| C11 | C12 | C26 | 109.0° | 109.3° |
| C11 | C12 | N13 | 110.8° | 109.5° |
| C32 | C28 | C12 | 122.3° | 122.5° |
| C28 | C32 | H15 | 122.0° | 122.6° |
| C28 | C12 | C26 | 110.7° | 109.4° |
| C28 | C12 | N13 | 105.5° | 108.7° |
| C26 | C12 | N13 | 108.9° | 110.5° |
| C12 | C26 | C24 | 112.2° | 110.3° |
| C12 | C26 | H11 | 108.8° | 109.3° |
| C12 | C26 | H12 | 108.8° | 109.4° |
| C12 | N13 | C14 | 121.6° | 120.5° |
| C12 | N13 | H5 | 119.2° | 119.8° |
| C26 | C24 | O25 | 118.0° | 120.0° |
| C26 | C24 | C15 | 120.9° | 120.0° |
| C24 | C26 | H11 | 108.8° | 109.6° |
| C24 | C26 | H12 | 108.8° | 108.9° |
| N13 | C14 | C15 | 120.5° | 119.8° |
| N13 | C14 | O27 | 121.2° | 120.1° |
| C14 | N13 | H5 | 119.2° | 119.7° |
| C22 | C21 | C20 | 120.1° | 120.1° |
| C21 | C22 | C17 | 120.3° | 119.9° |
| C22 | C21 | H8 | 119.9° | 119.9° |
| C21 | C22 | H9 | 119.9° | 120.1° |
| C21 | C20 | C19 | 120.3° | 120.2° |
| C21 | C20 | H7 | 119.8° | 119.9° |
| C20 | C21 | H8 | 119.9° | 120.0° |
| O25 | C24 | C15 | 121.0° | 120.0° |
| C24 | O25 | H10 | 109.5° | 114.0° |
| C24 | C15 | C14 | 118.1° | 119.5° |
| C24 | C15 | S16 | 123.2° | 120.3° |
| C22 | C17 | S16 | 120.7° | 120.0° |
| C22 | C17 | C18 | 119.4° | 119.9° |
| C17 | C22 | H9 | 119.9° | 120.0° |
| C15 | C14 | O27 | 118.3° | 120.1° |
| C14 | C15 | S16 | 118.8° | 120.2° |
| C20 | C19 | C18 | 120.5° | 120.0° |
| C20 | C19 | H6 | 119.8° | 120.1° |
| C19 | C20 | H7 | 119.8° | 119.8° |
| C15 | S16 | C17 | 107.1° | 103.0° |
| S16 | C17 | C18 | 119.9° | 120.1° |
| C17 | C18 | C19 | 119.3° | 119.9° |
| C17 | C18 | CL23 | 121.2° | 120.0° |
| C19 | C18 | CL23 | 119.5° | 120.1° |
| C18 | C19 | H6 | 119.7° | 119.9° |
| H11 | C26 | H12 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C5 | C3 | 179.8° | 179.9° |
| F1 | C2 | C5 | C6 | 179.4° | 179.7° |
| F1 | C2 | C3 | C4 | 179.2° | 180.0° |
| F1 | C2 | C5 | H2 | 0.6° | 0.2° |
| F1 | C2 | C3 | H4 | 0.8° | 0.1° |
| C2 | C5 | C6 | H2 | 180.0° | 179.5° |
| C5 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C5 | C6 | C7 | 0.5° | 0.5° |
| C2 | C5 | C6 | H3 | 179.5° | 179.5° |
| C5 | C2 | C3 | H4 | 179.5° | 180.0° |
| C3 | C2 | C5 | C6 | 0.3° | 0.3° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 0.9° | 0.0° |
| C2 | C3 | C4 | H1 | 179.1° | 179.7° |
| C3 | C2 | C5 | H2 | 179.7° | 179.7° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C4 | 0.8° | 0.6° |
| C5 | C6 | C7 | O8 | 179.0° | 179.5° |
| C3 | C4 | C7 | C6 | 1.0° | 0.3° |
| C3 | C4 | C7 | H1 | 180.0° | 179.7° |
| C3 | C4 | C7 | O8 | 178.8° | 179.7° |
| C6 | C7 | C4 | O8 | 179.8° | 180.0° |
| C6 | C7 | O8 | C9 | 98.3° | 100.4° |
| C6 | C7 | C4 | H1 | 179.0° | 180.0° |
| C7 | C6 | C5 | H2 | 179.5° | 180.0° |
| C4 | C7 | O8 | C9 | 81.5° | 79.6° |
| C4 | C7 | C6 | H3 | 179.2° | 179.5° |
| C7 | C4 | C3 | H4 | 179.1° | 180.0° |
| C7 | O8 | C9 | C35 | 177.3° | 174.5° |
| C7 | O8 | C9 | N10 | 3.4° | 6.2° |
| O8 | C7 | C4 | H1 | 1.3° | 0.0° |
| O8 | C7 | C6 | H3 | 1.1° | 0.5° |
| O8 | C9 | C35 | N10 | 179.3° | 179.3° |
| O8 | C9 | C35 | C34 | 178.8° | 180.0° |
| O8 | C9 | N10 | C11 | 179.2° | 179.8° |
| O8 | C9 | C35 | H18 | 1.1° | 0.7° |
| C9 | C35 | C34 | H18 | 180.0° | 179.3° |
| C35 | C9 | N10 | C11 | 0.1° | 0.5° |
| C9 | C35 | C34 | C33 | 0.2° | 0.4° |
| C9 | C35 | C34 | H17 | 179.8° | 179.4° |
| N10 | C9 | C35 | C34 | 0.4° | 0.7° |
| C9 | N10 | C11 | C33 | 0.5° | 0.0° |
| C9 | N10 | C11 | C12 | 180.0° | 179.7° |
| N10 | C9 | C35 | H18 | 179.6° | 180.0° |
| C35 | C34 | C33 | H17 | 180.0° | 179.9° |
| C35 | C34 | C33 | C11 | 0.3° | 0.1° |
| C35 | C34 | C33 | H16 | 179.7° | 180.0° |
| N10 | C11 | C33 | C34 | 0.7° | 0.3° |
| N10 | C11 | C33 | C12 | 179.5° | 179.7° |
| N10 | C11 | C12 | C28 | 12.5° | 114.4° |
| N10 | C11 | C12 | C26 | 110.3° | 5.3° |
| N10 | C11 | C12 | N13 | 130.0° | 126.5° |
| N10 | C11 | C33 | H16 | 179.3° | 179.8° |
| S30 | C31 | C32 | H14 | 180.0° | 179.7° |
| C31 | S30 | C29 | C28 | 0.0° | 0.0° |
| S30 | C31 | C32 | C28 | 0.1° | 0.5° |
| C31 | S30 | C29 | H13 | 180.0° | 180.0° |
| S30 | C31 | C32 | H15 | 179.8° | 180.0° |
| C29 | S30 | C31 | C32 | 0.1° | 0.3° |
| S30 | C29 | C28 | H13 | 180.0° | 179.9° |
| S30 | C29 | C28 | C32 | 0.0° | 0.3° |
| S30 | C29 | C28 | C12 | 178.5° | 180.0° |
| C29 | S30 | C31 | H14 | 179.9° | 179.9° |
| C34 | C33 | C11 | H16 | 180.0° | 179.9° |
| C34 | C33 | C11 | C12 | 179.8° | 180.0° |
| C33 | C34 | C35 | H18 | 179.8° | 179.7° |
| C31 | C32 | C28 | C29 | 0.1° | 0.5° |
| C31 | C32 | C28 | H15 | 180.0° | 179.5° |
| C31 | C32 | C28 | C12 | 178.5° | 179.8° |
| C29 | C28 | C12 | C11 | 100.1° | 90.1° |
| C29 | C28 | C32 | C12 | 178.6° | 179.7° |
| C29 | C28 | C12 | C26 | 21.7° | 29.6° |
| C29 | C28 | C12 | N13 | 139.3° | 150.4° |
| C29 | C28 | C32 | H15 | 179.9° | 180.0° |
| C33 | C11 | C12 | C28 | 168.0° | 65.3° |
| C33 | C11 | C12 | C26 | 69.2° | 175.0° |
| C33 | C11 | C12 | N13 | 50.5° | 53.8° |
| C11 | C33 | C34 | H17 | 179.7° | 180.0° |
| C11 | C12 | C28 | C32 | 81.5° | 90.2° |
| C11 | C12 | C28 | C26 | 121.8° | 119.7° |
| C11 | C12 | C28 | N13 | 120.6° | 119.6° |
| C11 | C12 | C26 | N13 | 120.9° | 120.6° |
| C11 | C12 | C26 | C24 | 167.7° | 170.3° |
| C11 | C12 | N13 | C14 | 155.3° | 158.9° |
| C11 | C12 | N13 | H5 | 24.7° | 21.1° |
| C11 | C12 | C26 | H11 | 71.9° | 69.1° |
| C11 | C12 | C26 | H12 | 47.3° | 50.5° |
| C12 | C11 | C33 | H16 | 0.2° | 0.1° |
| C32 | C28 | C12 | C26 | 156.7° | 150.1° |
| C32 | C28 | C12 | N13 | 39.1° | 29.3° |
| C32 | C28 | C29 | H13 | 179.9° | 179.8° |
| C28 | C32 | C31 | H14 | 179.9° | 179.8° |
| C28 | C12 | C26 | N13 | 115.5° | 119.7° |
| C28 | C12 | C26 | C24 | 68.7° | 70.0° |
| C28 | C12 | N13 | C14 | 83.2° | 81.7° |
| C28 | C12 | N13 | H5 | 96.7° | 98.3° |
| C28 | C12 | C26 | H11 | 51.7° | 50.5° |
| C28 | C12 | C26 | H12 | 170.9° | 170.2° |
| C12 | C28 | C29 | H13 | 1.5° | 0.0° |
| C12 | C28 | C32 | H15 | 1.5° | 0.3° |
| C12 | C26 | C24 | H11 | 120.4° | 120.4° |
| C12 | C26 | C24 | H12 | 120.4° | 120.0° |
| C26 | C12 | N13 | C14 | 35.5° | 38.3° |
| C12 | C26 | C24 | O25 | 146.3° | 146.4° |
| C12 | C26 | C24 | C15 | 30.6° | 33.6° |
| C26 | C12 | N13 | H5 | 144.5° | 141.7° |
| C12 | C26 | H11 | H12 | 118.8° | 119.7° |
| N13 | C12 | C26 | C24 | 46.8° | 49.6° |
| C12 | N13 | C14 | H5 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 3.7° | 6.4° |
| C12 | N13 | C14 | O27 | 177.7° | 173.9° |
| N13 | C12 | C26 | H11 | 167.2° | 170.2° |
| N13 | C12 | C26 | H12 | 73.6° | 70.1° |
| C26 | C24 | O25 | C15 | 176.8° | 180.0° |
| C26 | C24 | C15 | C14 | 2.3° | 1.9° |
| C26 | C24 | C15 | S16 | 178.5° | 178.1° |
| C26 | C24 | O25 | H10 | 180.0° | 174.7° |
| C24 | C26 | H11 | H12 | 118.8° | 119.3° |
| N13 | C14 | C15 | C24 | 17.5° | 13.6° |
| N13 | C14 | C15 | O27 | 178.7° | 179.7° |
| N13 | C14 | C15 | S16 | 163.3° | 166.3° |
| C22 | C21 | C20 | H8 | 180.0° | 179.5° |
| C21 | C22 | C17 | H9 | 180.0° | 179.4° |
| C22 | C21 | C20 | C19 | 1.3° | 0.3° |
| C21 | C22 | C17 | S16 | 177.8° | 179.8° |
| C21 | C22 | C17 | C18 | 2.3° | 0.6° |
| C22 | C21 | C20 | H7 | 178.6° | 179.8° |
| C20 | C21 | C22 | C17 | 1.2° | 0.6° |
| C21 | C20 | C19 | H7 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 2.8° | 0.0° |
| C21 | C20 | C19 | H6 | 177.2° | 180.0° |
| C20 | C21 | C22 | H9 | 178.8° | 180.0° |
| O25 | C24 | C15 | C14 | 179.0° | 178.1° |
| O25 | C24 | C15 | S16 | 1.8° | 1.9° |
| O25 | C24 | C26 | H11 | 25.9° | 26.0° |
| O25 | C24 | C26 | H12 | 93.3° | 93.6° |
| C24 | C15 | C14 | S16 | 179.3° | 180.0° |
| C24 | C15 | C14 | O27 | 161.2° | 166.1° |
| C24 | C15 | S16 | C17 | 85.9° | 113.2° |
| C15 | C24 | O25 | H10 | 3.2° | 5.3° |
| C15 | C24 | C26 | H11 | 150.9° | 154.0° |
| C15 | C24 | C26 | H12 | 89.9° | 86.4° |
| C22 | C17 | S16 | C15 | 13.8° | 5.5° |
| C22 | C17 | S16 | C18 | 179.9° | 179.7° |
| C22 | C17 | C18 | C19 | 0.8° | 0.3° |
| C22 | C17 | C18 | CL23 | 178.3° | 179.7° |
| C17 | C22 | C21 | H8 | 178.8° | 180.0° |
| C14 | C15 | S16 | C17 | 94.9° | 66.8° |
| C15 | C14 | N13 | H5 | 176.4° | 173.7° |
| O27 | C14 | C15 | S16 | 18.0° | 13.9° |
| O27 | C14 | N13 | H5 | 2.3° | 6.1° |
| C20 | C19 | C18 | C17 | 1.7° | 0.0° |
| C20 | C19 | C18 | H6 | 180.0° | 180.0° |
| C20 | C19 | C18 | CL23 | 179.2° | 180.0° |
| C19 | C20 | C21 | H8 | 178.6° | 179.8° |
| C15 | S16 | C17 | C18 | 166.2° | 174.2° |
| S16 | C17 | C18 | C19 | 179.3° | 180.0° |
| S16 | C17 | C18 | CL23 | 1.6° | 0.0° |
| S16 | C17 | C22 | H9 | 2.2° | 0.3° |
| C17 | C18 | C19 | CL23 | 179.1° | 180.0° |
| C17 | C18 | C19 | H6 | 178.3° | 180.0° |
| C18 | C17 | C22 | H9 | 177.7° | 180.0° |
| C18 | C19 | C20 | H7 | 177.2° | 179.9° |
| CL23 | C18 | C19 | H6 | 0.9° | 0.0° |
| H1 | C4 | C3 | H4 | 0.9° | 0.3° |
| H2 | C5 | C6 | H3 | 0.5° | 0.0° |
| H6 | C19 | C20 | H7 | 2.9° | 0.1° |
| H7 | C20 | C21 | H8 | 1.4° | 0.3° |
| H8 | C21 | C22 | H9 | 1.2° | 0.5° |
| H14 | C31 | C32 | H15 | 0.2° | 0.3° |
| H16 | C33 | C34 | H17 | 0.3° | 0.1° |
| H17 | C34 | C35 | H18 | 0.2° | 0.2° |
