D47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| CL35 | C4 | sing | 1.74Å | 1.74Å | |
| O10 | C9 | doub | 1.21Å | 1.20Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | S7 | sing | 1.76Å | 1.77Å | |
| S7 | C8 | sing | 1.81Å | 1.82Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.52Å | 1.52Å | |
| C18 | C17 | doub | 1.33Å | 1.33Å | Aromatic |
| C18 | S19 | sing | 1.76Å | 1.76Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| F34 | C31 | sing | 1.35Å | 1.35Å | |
| C8 | C14 | sing | 1.50Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| S19 | C20 | sing | 1.76Å | 1.74Å | Aromatic |
| C31 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C12 | sing | 1.51Å | 1.52Å | |
| C16 | C20 | doub | 1.33Å | 1.34Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.45Å | 1.47Å | |
| C12 | C21 | sing | 1.51Å | 1.52Å | |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | N13 | sing | 1.33Å | 1.34Å | |
| C14 | O15 | doub | 1.21Å | 1.21Å | |
| C29 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | N26 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| N26 | C25 | sing | 1.32Å | 1.33Å | Aromatic |
| C28 | N27 | sing | 1.40Å | 1.41Å | |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | N27 | sing | 1.39Å | 1.40Å | |
| C25 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| N13 | H8 | sing | 0.97Å | 1.00Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| N27 | H15 | sing | 0.97Å | 1.00Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C32 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C3 | C2 | C1 | 119.7° | 120.2° |
| C2 | C3 | H5 | 120.1° | 119.9° |
| C3 | C2 | H7 | 120.2° | 119.9° |
| C3 | C4 | CL35 | 119.1° | 120.0° |
| C3 | C4 | C5 | 120.7° | 119.9° |
| C4 | C3 | H5 | 120.1° | 120.0° |
| C2 | C1 | C6 | 120.9° | 120.1° |
| C2 | C1 | H6 | 119.5° | 119.9° |
| C1 | C2 | H7 | 120.1° | 119.9° |
| CL35 | C4 | C5 | 120.2° | 120.0° |
| O10 | C9 | C8 | 122.7° | 121.6° |
| O10 | C9 | C11 | 120.2° | 121.5° |
| C4 | C5 | C6 | 118.9° | 119.8° |
| C4 | C5 | S7 | 118.1° | 120.1° |
| C1 | C6 | C5 | 119.9° | 119.9° |
| C1 | C6 | H1 | 120.0° | 120.1° |
| C6 | C1 | H6 | 119.5° | 119.9° |
| C6 | C5 | S7 | 123.0° | 120.1° |
| C5 | C6 | H1 | 120.1° | 120.0° |
| C5 | S7 | C8 | 113.2° | 103.0° |
| S7 | C8 | C9 | 117.6° | 109.8° |
| S7 | C8 | C14 | 115.1° | 109.6° |
| S7 | C8 | H4 | 101.7° | 109.6° |
| C8 | C9 | C11 | 117.1° | 116.8° |
| C9 | C8 | C14 | 112.1° | 108.6° |
| C9 | C8 | H4 | 103.9° | 109.6° |
| C9 | C11 | C12 | 109.7° | 107.9° |
| C9 | C11 | H2 | 109.4° | 109.6° |
| C9 | C11 | H3 | 109.4° | 110.1° |
| C17 | C18 | S19 | 108.8° | 109.6° |
| C18 | C17 | C16 | 115.2° | 114.9° |
| C18 | C17 | H9 | 122.4° | 122.5° |
| C17 | C18 | H10 | 125.6° | 125.2° |
| C18 | S19 | C20 | 92.1° | 91.0° |
| S19 | C18 | H10 | 125.6° | 125.2° |
| C17 | C16 | C12 | 125.0° | 122.5° |
| C17 | C16 | C20 | 114.8° | 114.9° |
| C16 | C17 | H9 | 122.4° | 122.6° |
| F34 | C31 | C30 | 119.4° | 120.0° |
| F34 | C31 | C32 | 119.8° | 119.9° |
| C8 | C14 | N13 | 122.8° | 123.5° |
| C8 | C14 | O15 | 118.1° | 118.2° |
| C14 | C8 | H4 | 104.1° | 109.6° |
| C11 | C12 | C16 | 110.9° | 109.1° |
| C11 | C12 | N13 | 110.2° | 111.0° |
| C11 | C12 | C21 | 110.2° | 109.2° |
| C12 | C11 | H2 | 109.4° | 109.7° |
| C12 | C11 | H3 | 109.4° | 109.8° |
| S19 | C20 | C16 | 109.1° | 109.6° |
| S19 | C20 | H11 | 125.5° | 125.3° |
| C30 | C31 | C32 | 120.8° | 120.1° |
| C31 | C30 | C29 | 119.7° | 120.0° |
| C31 | C30 | H17 | 120.1° | 119.9° |
| C31 | C32 | C33 | 119.4° | 120.0° |
| C31 | C32 | H18 | 120.3° | 120.0° |
| C12 | C16 | C20 | 120.2° | 122.6° |
| C16 | C12 | N13 | 104.2° | 109.2° |
| C16 | C12 | C21 | 108.9° | 109.1° |
| C16 | C20 | H11 | 125.4° | 125.1° |
| C30 | C29 | C28 | 120.3° | 120.0° |
| C30 | C29 | H16 | 119.9° | 120.0° |
| C29 | C30 | H17 | 120.2° | 120.0° |
| N13 | C12 | C21 | 112.4° | 109.2° |
| C12 | N13 | C14 | 125.4° | 125.8° |
| C12 | N13 | H8 | 117.3° | 117.1° |
| C12 | C21 | N26 | 119.4° | 119.6° |
| C12 | C21 | C22 | 121.1° | 119.6° |
| C32 | C33 | C28 | 120.6° | 120.0° |
| C33 | C32 | H18 | 120.3° | 120.0° |
| C32 | C33 | H19 | 119.7° | 120.0° |
| N13 | C14 | O15 | 119.0° | 118.3° |
| C14 | N13 | H8 | 117.3° | 117.1° |
| C29 | C28 | C33 | 119.2° | 119.9° |
| C29 | C28 | N27 | 122.3° | 120.1° |
| C28 | C29 | H16 | 119.9° | 120.0° |
| N26 | C21 | C22 | 119.4° | 120.8° |
| C21 | N26 | C25 | 123.9° | 121.6° |
| C21 | C22 | C23 | 118.9° | 119.3° |
| C21 | C22 | H12 | 120.6° | 120.4° |
| C33 | C28 | N27 | 118.4° | 120.0° |
| C28 | C33 | H19 | 119.7° | 120.0° |
| N26 | C25 | N27 | 121.9° | 119.7° |
| N26 | C25 | C24 | 119.1° | 120.6° |
| C28 | N27 | C25 | 127.1° | 120.0° |
| C28 | N27 | H15 | 116.4° | 120.0° |
| C22 | C23 | C24 | 119.7° | 118.5° |
| C23 | C22 | H12 | 120.5° | 120.3° |
| C22 | C23 | H13 | 120.2° | 120.7° |
| N27 | C25 | C24 | 118.9° | 119.7° |
| C25 | N27 | H15 | 116.4° | 120.0° |
| C25 | C24 | C23 | 119.0° | 119.1° |
| C25 | C24 | H14 | 120.5° | 120.4° |
| C24 | C23 | H13 | 120.2° | 120.8° |
| C23 | C24 | H14 | 120.5° | 120.4° |
| H2 | C11 | H3 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C3 | C2 | C1 | H7 | 180.0° | 179.9° |
| C2 | C3 | C4 | CL35 | 178.8° | 179.8° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C6 | 2.1° | 0.0° |
| C3 | C2 | C1 | H6 | 177.9° | 179.9° |
| C4 | C3 | C2 | C1 | 1.8° | 0.0° |
| C3 | C4 | CL35 | C5 | 178.9° | 179.8° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C3 | C4 | C5 | S7 | 179.2° | 180.0° |
| C4 | C3 | C2 | H7 | 178.2° | 180.0° |
| C2 | C1 | C6 | H6 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | H1 | 179.5° | 179.9° |
| C1 | C2 | C3 | H5 | 178.2° | 180.0° |
| CL35 | C4 | C5 | C6 | 179.8° | 179.8° |
| CL35 | C4 | C5 | S7 | 0.3° | 0.3° |
| CL35 | C4 | C3 | H5 | 1.2° | 0.3° |
| O10 | C9 | C8 | S7 | 13.7° | 101.0° |
| O10 | C9 | C8 | C11 | 179.5° | 180.0° |
| O10 | C9 | C8 | C14 | 150.5° | 139.1° |
| O10 | C9 | C11 | C12 | 127.2° | 120.4° |
| O10 | C9 | C11 | H2 | 112.7° | 1.0° |
| O10 | C9 | C11 | H3 | 7.2° | 119.8° |
| O10 | C9 | C8 | H4 | 97.7° | 19.4° |
| C4 | C5 | C6 | C1 | 1.1° | 0.0° |
| C4 | C5 | C6 | S7 | 179.4° | 180.0° |
| C4 | C5 | S7 | C8 | 167.1° | 173.8° |
| C4 | C5 | C6 | H1 | 178.8° | 179.9° |
| C5 | C4 | C3 | H5 | 179.8° | 180.0° |
| C1 | C6 | C5 | H1 | 180.0° | 179.9° |
| C1 | C6 | C5 | S7 | 179.5° | 179.9° |
| C6 | C1 | C2 | H7 | 178.0° | 180.0° |
| C6 | C5 | S7 | C8 | 13.5° | 6.2° |
| C5 | C6 | C1 | H6 | 179.4° | 179.9° |
| C5 | S7 | C8 | C9 | 62.8° | 72.0° |
| C5 | S7 | C8 | C14 | 72.7° | 168.8° |
| S7 | C5 | C6 | H1 | 0.6° | 0.0° |
| C5 | S7 | C8 | H4 | 175.5° | 48.5° |
| S7 | C8 | C9 | C14 | 136.8° | 119.8° |
| S7 | C8 | C9 | H4 | 111.4° | 120.5° |
| S7 | C8 | C9 | C11 | 165.8° | 78.9° |
| S7 | C8 | C14 | H4 | 110.4° | 120.4° |
| S7 | C8 | C14 | N13 | 142.8° | 107.2° |
| S7 | C8 | C14 | O15 | 41.4° | 72.5° |
| C9 | C8 | C14 | H4 | 111.7° | 119.7° |
| C8 | C9 | C11 | C12 | 52.3° | 59.6° |
| C9 | C8 | C14 | N13 | 4.9° | 12.7° |
| C9 | C8 | C14 | O15 | 179.3° | 167.6° |
| C8 | C9 | C11 | H2 | 67.7° | 179.0° |
| C8 | C9 | C11 | H3 | 172.3° | 60.1° |
| C11 | C9 | C8 | C14 | 29.1° | 40.9° |
| C9 | C11 | C12 | H2 | 120.0° | 119.3° |
| C9 | C11 | C12 | H3 | 120.0° | 120.0° |
| C9 | C11 | C12 | C16 | 65.3° | 167.3° |
| C9 | C11 | C12 | N13 | 49.5° | 46.9° |
| C9 | C11 | C12 | C21 | 174.1° | 73.5° |
| C9 | C11 | H2 | H3 | 119.9° | 121.1° |
| C11 | C9 | C8 | H4 | 82.8° | 160.6° |
| C17 | C18 | S19 | H10 | 180.0° | 180.0° |
| C18 | C17 | C16 | H9 | 180.0° | 179.9° |
| C17 | C18 | S19 | C20 | 0.4° | 0.2° |
| C18 | C17 | C16 | C12 | 179.3° | 180.0° |
| C18 | C17 | C16 | C20 | 1.3° | 0.2° |
| S19 | C18 | C17 | C16 | 1.0° | 0.0° |
| C18 | S19 | C20 | C16 | 0.3° | 0.3° |
| S19 | C18 | C17 | H9 | 179.0° | 179.9° |
| C18 | S19 | C20 | H11 | 179.7° | 179.8° |
| C17 | C16 | C12 | C11 | 30.4° | 150.3° |
| C17 | C16 | C20 | S19 | 0.9° | 0.4° |
| C17 | C16 | C12 | C20 | 179.4° | 179.7° |
| C17 | C16 | C12 | N13 | 148.9° | 28.7° |
| C17 | C16 | C12 | C21 | 91.1° | 90.6° |
| C16 | C17 | C18 | H10 | 179.0° | 180.0° |
| C17 | C16 | C20 | H11 | 179.1° | 179.8° |
| F34 | C31 | C30 | C32 | 179.7° | 180.0° |
| F34 | C31 | C30 | C29 | 179.9° | 179.9° |
| F34 | C31 | C32 | C33 | 179.4° | 179.8° |
| F34 | C31 | C30 | H17 | 0.1° | 0.0° |
| F34 | C31 | C32 | H18 | 0.6° | 0.0° |
| C8 | C14 | N13 | C12 | 6.6° | 5.7° |
| C8 | C14 | N13 | O15 | 175.8° | 179.7° |
| C8 | C14 | N13 | H8 | 173.4° | 174.3° |
| C11 | C12 | C16 | N13 | 118.5° | 121.5° |
| C11 | C12 | C16 | C21 | 121.5° | 119.2° |
| C11 | C12 | C16 | C20 | 150.2° | 30.0° |
| C11 | C12 | N13 | C21 | 123.3° | 120.4° |
| C11 | C12 | N13 | C14 | 29.8° | 23.7° |
| C11 | C12 | C21 | N26 | 116.4° | 5.0° |
| C11 | C12 | C21 | C22 | 63.1° | 174.7° |
| C12 | C11 | H2 | H3 | 119.9° | 120.7° |
| C11 | C12 | N13 | H8 | 150.2° | 156.3° |
| S19 | C20 | C16 | C12 | 179.7° | 179.9° |
| S19 | C20 | C16 | H11 | 180.0° | 179.9° |
| C20 | S19 | C18 | H10 | 179.6° | 179.9° |
| C31 | C30 | C29 | H17 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.3° | 0.2° |
| C31 | C30 | C29 | C28 | 2.5° | 0.0° |
| C31 | C30 | C29 | H16 | 177.5° | 180.0° |
| C30 | C31 | C32 | H18 | 179.7° | 180.0° |
| C32 | C31 | C30 | C29 | 0.4° | 0.1° |
| C31 | C32 | C33 | H18 | 180.0° | 179.8° |
| C31 | C32 | C33 | C28 | 1.2° | 0.5° |
| C32 | C31 | C30 | H17 | 179.6° | 180.0° |
| C31 | C32 | C33 | H19 | 178.8° | 180.0° |
| C16 | C12 | N13 | C21 | 117.7° | 119.2° |
| C16 | C12 | N13 | C14 | 89.3° | 144.1° |
| C16 | C12 | C21 | N26 | 5.5° | 114.2° |
| C16 | C12 | C21 | C22 | 175.0° | 66.1° |
| C16 | C12 | C11 | H2 | 174.7° | 73.4° |
| C16 | C12 | C11 | H3 | 54.8° | 47.3° |
| C16 | C12 | N13 | H8 | 90.7° | 35.9° |
| C12 | C16 | C17 | H9 | 0.7° | 0.1° |
| C12 | C16 | C20 | H11 | 0.3° | 0.0° |
| C20 | C16 | C12 | N13 | 31.8° | 151.6° |
| C20 | C16 | C12 | C21 | 88.3° | 89.2° |
| C20 | C16 | C17 | H9 | 178.7° | 179.8° |
| C30 | C29 | C28 | H16 | 180.0° | 180.0° |
| C30 | C29 | C28 | C33 | 3.9° | 0.2° |
| C30 | C29 | C28 | N27 | 178.9° | 179.9° |
| C12 | N13 | C14 | H8 | 180.0° | 180.0° |
| C12 | N13 | C14 | O15 | 177.6° | 174.6° |
| N13 | C12 | C21 | N26 | 120.3° | 126.6° |
| N13 | C12 | C21 | C22 | 60.2° | 53.2° |
| N13 | C12 | C11 | H2 | 70.5° | 166.2° |
| N13 | C12 | C11 | H3 | 169.6° | 73.1° |
| C21 | C12 | N13 | C14 | 153.1° | 96.7° |
| C12 | C21 | N26 | C22 | 179.5° | 179.7° |
| C12 | C21 | N26 | C25 | 178.6° | 179.7° |
| C12 | C21 | C22 | C23 | 180.0° | 180.0° |
| C21 | C12 | C11 | H2 | 54.0° | 45.7° |
| C21 | C12 | C11 | H3 | 65.9° | 166.4° |
| C21 | C12 | N13 | H8 | 26.9° | 83.3° |
| C12 | C21 | C22 | H12 | 0.0° | 0.0° |
| C32 | C33 | C28 | C29 | 3.3° | 0.5° |
| C32 | C33 | C28 | H19 | 180.0° | 179.6° |
| C32 | C33 | C28 | N27 | 178.5° | 179.8° |
| N13 | C14 | C8 | H4 | 106.8° | 132.4° |
| O15 | C14 | C8 | H4 | 69.0° | 47.9° |
| O15 | C14 | N13 | H8 | 2.5° | 5.4° |
| C29 | C28 | C33 | N27 | 175.2° | 179.7° |
| C29 | C28 | N27 | C25 | 42.1° | 33.4° |
| C29 | C28 | N27 | H15 | 137.9° | 146.6° |
| C28 | C29 | C30 | H17 | 177.5° | 180.0° |
| C29 | C28 | C33 | H19 | 176.7° | 180.0° |
| N26 | C21 | C22 | C23 | 0.5° | 0.2° |
| C21 | N26 | C25 | N27 | 178.3° | 179.7° |
| C21 | N26 | C25 | C24 | 2.0° | 0.5° |
| N26 | C21 | C22 | H12 | 179.5° | 179.7° |
| C22 | C21 | N26 | C25 | 0.9° | 0.6° |
| C21 | C22 | C23 | H12 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.7° | 0.1° |
| C21 | C22 | C23 | H13 | 179.3° | 180.0° |
| C33 | C28 | N27 | C25 | 142.9° | 146.9° |
| C33 | C28 | N27 | H15 | 37.1° | 33.1° |
| C33 | C28 | C29 | H16 | 176.1° | 179.7° |
| C28 | C33 | C32 | H18 | 178.8° | 179.7° |
| N26 | C25 | N27 | C28 | 25.5° | 6.1° |
| N26 | C25 | N27 | C24 | 176.3° | 179.7° |
| N26 | C25 | C24 | C23 | 1.7° | 0.2° |
| N26 | C25 | C24 | H14 | 178.3° | 179.8° |
| N26 | C25 | N27 | H15 | 154.5° | 174.0° |
| C28 | N27 | C25 | H15 | 180.0° | 180.0° |
| C28 | N27 | C25 | C24 | 158.2° | 174.2° |
| N27 | C28 | C29 | H16 | 1.1° | 0.0° |
| N27 | C28 | C33 | H19 | 1.5° | 0.2° |
| C22 | C23 | C24 | C25 | 0.3° | 0.1° |
| C22 | C23 | C24 | H13 | 180.0° | 179.9° |
| C22 | C23 | C24 | H14 | 179.7° | 179.9° |
| N27 | C25 | C24 | C23 | 178.1° | 180.0° |
| N27 | C25 | C24 | H14 | 1.9° | 0.0° |
| C25 | C24 | C23 | H14 | 180.0° | 180.0° |
| C25 | C24 | C23 | H13 | 179.7° | 180.0° |
| C24 | C25 | N27 | H15 | 21.8° | 5.8° |
| C24 | C23 | C22 | H12 | 179.3° | 180.0° |
| H1 | C6 | C1 | H6 | 0.6° | 0.1° |
| H5 | C3 | C2 | H7 | 1.8° | 0.1° |
| H6 | C1 | C2 | H7 | 2.1° | 0.0° |
| H9 | C17 | C18 | H10 | 1.0° | 0.0° |
| H12 | C22 | C23 | H13 | 0.7° | 0.1° |
| H13 | C23 | C24 | H14 | 0.3° | 0.0° |
| H16 | C29 | C30 | H17 | 2.5° | 0.1° |
| H18 | C32 | C33 | H19 | 1.2° | 0.2° |
