6RI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F32 | C29 | sing | 1.40Å | 1.39Å | |
| O28 | C27 | sing | 1.43Å | 1.43Å | |
| C29 | F30 | sing | 1.40Å | 1.39Å | |
| C29 | F31 | sing | 1.40Å | 1.39Å | |
| C29 | C24 | sing | 1.51Å | 1.51Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | N23 | sing | 1.32Å | 1.33Å | Aromatic |
| C27 | C26 | sing | 1.51Å | 1.51Å | |
| C26 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
| N23 | C22 | doub | 1.32Å | 1.32Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C18 | sing | 1.48Å | 1.49Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | O13 | sing | 1.43Å | 1.44Å | |
| C12 | C11 | sing | 1.53Å | 1.57Å | |
| O13 | C14 | sing | 1.43Å | 1.45Å | |
| C11 | C2 | sing | 1.51Å | 1.49Å | |
| C11 | C14 | sing | 1.53Å | 1.56Å | |
| N3 | C2 | sing | 1.35Å | 1.37Å | |
| N3 | C4 | sing | 1.40Å | 1.41Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C4 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | F8 | sing | 1.35Å | 1.33Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C27 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| O28 | H10 | sing | 0.97Å | 0.95Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F32 | C29 | F30 | 112.1° | 109.5° |
| F32 | C29 | F31 | 108.4° | 109.4° |
| F32 | C29 | C24 | 109.9° | 109.5° |
| O28 | C27 | C26 | 111.3° | 109.5° |
| O28 | C27 | H8 | 109.0° | 109.5° |
| O28 | C27 | H9 | 109.0° | 109.5° |
| C27 | O28 | H10 | 109.5° | 114.0° |
| F30 | C29 | F31 | 105.9° | 109.5° |
| F30 | C29 | C24 | 110.1° | 109.5° |
| F31 | C29 | C24 | 110.4° | 109.5° |
| C29 | C24 | C25 | 120.0° | 119.5° |
| C29 | C24 | N23 | 119.8° | 119.5° |
| C24 | C25 | C26 | 120.8° | 119.3° |
| C25 | C24 | N23 | 120.2° | 121.0° |
| C24 | C25 | H18 | 119.6° | 120.3° |
| C25 | C26 | C27 | 117.9° | 120.9° |
| C25 | C26 | C21 | 117.7° | 118.3° |
| C26 | C25 | H18 | 119.6° | 120.4° |
| C24 | N23 | C22 | 121.5° | 121.9° |
| C27 | C26 | C21 | 124.3° | 120.8° |
| C26 | C27 | H8 | 109.0° | 109.5° |
| C26 | C27 | H9 | 109.0° | 109.4° |
| C26 | C21 | C22 | 117.5° | 119.0° |
| C26 | C21 | C18 | 125.2° | 120.5° |
| N23 | C22 | C21 | 122.2° | 120.5° |
| N23 | C22 | H17 | 118.9° | 119.7° |
| C22 | C21 | C18 | 117.3° | 120.5° |
| C21 | C22 | H17 | 118.9° | 119.8° |
| C21 | C18 | C19 | 123.9° | 120.1° |
| C21 | C18 | C17 | 117.6° | 120.1° |
| C18 | C19 | C20 | 120.2° | 119.9° |
| C19 | C18 | C17 | 118.5° | 119.8° |
| C18 | C19 | H7 | 119.9° | 120.0° |
| C19 | C20 | C15 | 120.8° | 120.1° |
| C20 | C19 | H7 | 119.9° | 120.1° |
| C19 | C20 | H16 | 119.6° | 119.9° |
| C18 | C17 | C16 | 121.1° | 119.9° |
| C18 | C17 | H6 | 119.5° | 120.1° |
| C20 | C15 | C16 | 118.8° | 120.2° |
| C20 | C15 | C11 | 123.3° | 119.9° |
| C15 | C20 | H16 | 119.6° | 119.9° |
| C17 | C16 | C15 | 120.6° | 120.1° |
| C17 | C16 | H5 | 119.7° | 120.0° |
| C16 | C17 | H6 | 119.5° | 120.0° |
| C16 | C15 | C11 | 117.9° | 119.9° |
| C15 | C16 | H5 | 119.7° | 119.9° |
| C15 | C11 | C12 | 118.5° | 114.6° |
| C15 | C11 | C2 | 108.7° | 113.5° |
| C15 | C11 | C14 | 116.0° | 114.6° |
| O13 | C12 | C11 | 87.7° | 88.5° |
| C12 | O13 | C14 | 93.1° | 88.3° |
| O13 | C12 | H3 | 114.6° | 113.4° |
| O13 | C12 | H4 | 114.6° | 113.4° |
| C12 | C11 | C2 | 115.2° | 114.6° |
| C12 | C11 | C14 | 84.3° | 81.3° |
| C11 | C12 | H3 | 114.6° | 113.4° |
| C11 | C12 | H4 | 114.6° | 113.4° |
| O13 | C14 | C11 | 88.1° | 88.4° |
| O13 | C14 | H14 | 114.5° | 113.4° |
| O13 | C14 | H15 | 114.5° | 113.4° |
| C2 | C11 | C14 | 112.6° | 114.5° |
| C11 | C2 | N3 | 118.9° | 120.0° |
| C11 | C2 | O1 | 116.9° | 120.0° |
| C11 | C14 | H14 | 114.5° | 113.4° |
| C11 | C14 | H15 | 114.5° | 113.4° |
| C2 | N3 | C4 | 124.9° | 120.0° |
| N3 | C2 | O1 | 124.1° | 119.9° |
| C2 | N3 | H11 | 117.5° | 120.0° |
| N3 | C4 | C5 | 116.7° | 120.0° |
| N3 | C4 | C10 | 124.6° | 120.1° |
| C4 | N3 | H11 | 117.6° | 120.0° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C5 | C4 | C10 | 118.6° | 119.9° |
| C4 | C5 | H1 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C6 | C5 | H1 | 119.9° | 120.0° |
| C5 | C6 | H2 | 119.9° | 120.0° |
| C4 | C10 | C9 | 121.0° | 120.0° |
| C4 | C10 | H13 | 119.5° | 120.0° |
| C6 | C7 | C9 | 120.4° | 120.1° |
| C6 | C7 | F8 | 120.6° | 119.9° |
| C7 | C6 | H2 | 120.0° | 120.0° |
| C10 | C9 | C7 | 119.6° | 120.1° |
| C10 | C9 | H12 | 120.2° | 120.0° |
| C9 | C10 | H13 | 119.5° | 120.0° |
| C9 | C7 | F8 | 118.9° | 120.0° |
| C7 | C9 | H12 | 120.2° | 120.0° |
| H3 | C12 | H4 | 109.5° | 112.7° |
| H8 | C27 | H9 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 112.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F32 | C29 | F30 | F31 | 118.0° | 120.0° |
| F32 | C29 | F30 | C24 | 122.6° | 120.0° |
| F32 | C29 | F31 | C24 | 120.4° | 120.0° |
| F32 | C29 | C24 | C25 | 55.1° | 65.5° |
| F32 | C29 | C24 | N23 | 126.2° | 115.0° |
| O28 | C27 | C26 | C25 | 86.7° | 0.1° |
| O28 | C27 | C26 | H8 | 120.3° | 120.0° |
| O28 | C27 | C26 | H9 | 120.3° | 120.0° |
| O28 | C27 | C26 | C21 | 94.6° | 180.0° |
| O28 | C27 | H8 | H9 | 119.2° | 120.0° |
| F30 | C29 | F31 | C24 | 119.1° | 120.1° |
| F30 | C29 | C24 | C25 | 179.0° | 174.5° |
| F30 | C29 | C24 | N23 | 2.2° | 5.0° |
| F31 | C29 | C24 | C25 | 64.5° | 54.4° |
| F31 | C29 | C24 | N23 | 114.3° | 125.0° |
| C29 | C24 | C25 | N23 | 178.8° | 179.4° |
| C29 | C24 | C25 | C26 | 179.3° | 179.8° |
| C29 | C24 | N23 | C22 | 179.6° | 180.0° |
| C29 | C24 | C25 | H18 | 0.8° | 0.6° |
| C24 | C25 | C26 | H18 | 180.0° | 179.2° |
| C24 | C25 | C26 | C27 | 178.7° | 179.4° |
| C24 | C25 | C26 | C21 | 0.1° | 0.5° |
| C25 | C24 | N23 | C22 | 0.8° | 0.5° |
| C26 | C25 | C24 | N23 | 0.5° | 0.8° |
| C25 | C26 | C27 | C21 | 178.7° | 179.9° |
| C25 | C26 | C21 | C22 | 0.4° | 0.0° |
| C25 | C26 | C21 | C18 | 178.7° | 179.7° |
| C25 | C26 | C27 | H8 | 153.0° | 120.0° |
| C25 | C26 | C27 | H9 | 33.6° | 120.0° |
| C24 | N23 | C22 | C21 | 0.5° | 0.0° |
| C24 | N23 | C22 | H17 | 179.4° | 180.0° |
| N23 | C24 | C25 | H18 | 179.5° | 180.0° |
| C27 | C26 | C21 | C22 | 178.3° | 180.0° |
| C27 | C26 | C21 | C18 | 0.0° | 0.3° |
| C26 | C27 | H8 | H9 | 119.2° | 120.0° |
| C26 | C27 | O28 | H10 | 180.0° | 180.0° |
| C27 | C26 | C25 | H18 | 1.4° | 0.2° |
| C26 | C21 | C22 | N23 | 0.1° | 0.3° |
| C26 | C21 | C22 | C18 | 178.4° | 179.7° |
| C26 | C21 | C18 | C19 | 50.4° | 50.3° |
| C26 | C21 | C18 | C17 | 129.5° | 129.7° |
| C21 | C26 | C27 | H8 | 25.7° | 60.0° |
| C21 | C26 | C27 | H9 | 145.1° | 60.1° |
| C26 | C21 | C22 | H17 | 180.0° | 179.8° |
| C21 | C26 | C25 | H18 | 179.9° | 179.7° |
| N23 | C22 | C21 | H17 | 180.0° | 180.0° |
| N23 | C22 | C21 | C18 | 178.5° | 180.0° |
| C22 | C21 | C18 | C19 | 131.3° | 130.0° |
| C22 | C21 | C18 | C17 | 48.8° | 50.0° |
| C21 | C18 | C19 | C17 | 179.9° | 180.0° |
| C21 | C18 | C19 | C20 | 180.0° | 179.7° |
| C21 | C18 | C17 | C16 | 179.4° | 180.0° |
| C21 | C18 | C17 | H6 | 0.6° | 0.0° |
| C21 | C18 | C19 | H7 | 0.0° | 0.1° |
| C18 | C21 | C22 | H17 | 1.5° | 0.0° |
| C18 | C19 | C20 | H7 | 180.0° | 179.7° |
| C18 | C19 | C20 | C15 | 1.3° | 0.6° |
| C19 | C18 | C17 | C16 | 0.7° | 0.0° |
| C19 | C18 | C17 | H6 | 179.3° | 180.0° |
| C18 | C19 | C20 | H16 | 178.7° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.3° |
| C19 | C20 | C15 | H16 | 180.0° | 179.4° |
| C19 | C20 | C15 | C16 | 2.1° | 0.6° |
| C19 | C20 | C15 | C11 | 179.6° | 179.7° |
| C18 | C17 | C16 | H6 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C18 | C17 | C16 | H5 | 179.8° | 180.0° |
| C17 | C18 | C19 | H7 | 179.9° | 180.0° |
| C20 | C15 | C16 | C17 | 1.6° | 0.3° |
| C20 | C15 | C16 | C11 | 178.4° | 179.7° |
| C20 | C15 | C11 | C12 | 33.0° | 95.7° |
| C20 | C15 | C11 | C2 | 100.9° | 130.0° |
| C20 | C15 | C11 | C14 | 131.0° | 4.2° |
| C20 | C15 | C16 | H5 | 178.4° | 179.8° |
| C15 | C20 | C19 | H7 | 178.7° | 179.7° |
| C17 | C16 | C15 | H5 | 180.0° | 180.0° |
| C17 | C16 | C15 | C11 | 180.0° | 179.9° |
| C16 | C15 | C11 | C12 | 148.7° | 83.9° |
| C16 | C15 | C11 | C2 | 77.4° | 50.4° |
| C16 | C15 | C11 | C14 | 50.7° | 175.4° |
| C15 | C16 | C17 | H6 | 179.8° | 180.0° |
| C16 | C15 | C20 | H16 | 177.8° | 180.0° |
| C15 | C11 | C12 | O13 | 97.7° | 139.6° |
| C15 | C11 | C12 | C2 | 131.1° | 133.8° |
| C15 | C11 | C12 | C14 | 116.5° | 113.1° |
| C15 | C11 | C14 | O13 | 100.2° | 139.7° |
| C15 | C11 | C2 | C14 | 129.9° | 134.2° |
| C15 | C11 | C2 | N3 | 84.9° | 175.7° |
| C15 | C11 | C2 | O1 | 94.3° | 4.5° |
| C15 | C11 | C12 | H3 | 146.2° | 24.7° |
| C15 | C11 | C12 | H4 | 18.4° | 105.5° |
| C11 | C15 | C16 | H5 | 0.0° | 0.1° |
| C15 | C11 | C14 | H14 | 16.0° | 105.5° |
| C15 | C11 | C14 | H15 | 143.6° | 24.7° |
| C11 | C15 | C20 | H16 | 0.5° | 0.4° |
| O13 | C12 | C11 | H3 | 116.1° | 114.9° |
| O13 | C12 | C11 | H4 | 116.1° | 114.9° |
| O13 | C12 | C11 | C2 | 131.2° | 86.6° |
| O13 | C12 | C11 | C14 | 18.8° | 26.5° |
| O13 | C12 | H3 | H4 | 130.3° | 130.5° |
| C12 | O13 | C14 | H14 | 136.6° | 143.0° |
| C12 | O13 | C14 | H15 | 95.8° | 86.8° |
| C12 | C11 | C2 | C14 | 94.4° | 91.4° |
| C12 | C11 | C2 | N3 | 50.8° | 41.3° |
| C12 | C11 | C2 | O1 | 130.0° | 138.9° |
| C11 | C12 | H3 | H4 | 130.4° | 130.5° |
| C12 | C11 | C14 | H14 | 134.9° | 141.4° |
| C12 | C11 | C14 | H15 | 97.4° | 88.4° |
| O13 | C14 | C11 | C2 | 133.7° | 86.6° |
| O13 | C14 | C11 | H14 | 116.2° | 114.9° |
| O13 | C14 | C11 | H15 | 116.2° | 114.9° |
| C14 | O13 | C12 | H3 | 95.9° | 86.8° |
| C14 | O13 | C12 | H4 | 136.3° | 143.1° |
| O13 | C14 | H14 | H15 | 130.2° | 130.5° |
| C11 | C2 | N3 | O1 | 179.1° | 179.8° |
| C11 | C2 | N3 | C4 | 177.6° | 175.7° |
| C2 | C11 | C12 | H3 | 15.1° | 158.5° |
| C2 | C11 | C12 | H4 | 112.7° | 28.3° |
| C11 | C2 | N3 | H11 | 2.4° | 4.5° |
| C2 | C11 | C14 | H14 | 110.1° | 28.3° |
| C2 | C11 | C14 | H15 | 17.5° | 158.5° |
| C14 | C11 | C2 | N3 | 145.2° | 50.1° |
| C14 | C11 | C2 | O1 | 35.6° | 129.7° |
| C14 | C11 | C12 | H3 | 97.3° | 88.4° |
| C14 | C11 | C12 | H4 | 134.9° | 141.4° |
| C11 | C14 | H14 | H15 | 130.2° | 130.6° |
| C2 | N3 | C4 | H11 | 180.0° | 179.9° |
| C2 | N3 | C4 | C5 | 161.1° | 145.2° |
| C2 | N3 | C4 | C10 | 15.9° | 35.0° |
| N3 | C4 | C5 | C10 | 177.2° | 179.8° |
| N3 | C4 | C5 | C6 | 178.8° | 179.8° |
| C4 | N3 | C2 | O1 | 3.3° | 4.5° |
| N3 | C4 | C10 | C9 | 178.9° | 179.7° |
| N3 | C4 | C5 | H1 | 1.2° | 0.2° |
| N3 | C4 | C10 | H13 | 1.1° | 0.2° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C5 | C4 | C10 | C9 | 1.9° | 0.1° |
| C4 | C5 | C6 | H2 | 179.7° | 179.9° |
| C5 | C4 | N3 | H11 | 18.8° | 34.9° |
| C5 | C4 | C10 | H13 | 178.1° | 180.0° |
| C6 | C5 | C4 | C10 | 1.6° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C9 | 0.6° | 0.1° |
| C5 | C6 | C7 | F8 | 179.2° | 180.0° |
| O1 | C2 | N3 | H11 | 176.7° | 175.4° |
| C4 | C10 | C9 | H13 | 180.0° | 180.0° |
| C4 | C10 | C9 | C7 | 0.9° | 0.0° |
| C10 | C4 | C5 | H1 | 178.4° | 180.0° |
| C10 | C4 | N3 | H11 | 164.1° | 144.9° |
| C4 | C10 | C9 | H12 | 179.1° | 180.0° |
| C6 | C7 | C9 | C10 | 0.3° | 0.1° |
| C6 | C7 | C9 | F8 | 179.8° | 179.9° |
| C7 | C6 | C5 | H1 | 179.7° | 179.9° |
| C6 | C7 | C9 | H12 | 179.6° | 179.9° |
| C10 | C9 | C7 | H12 | 180.0° | 180.0° |
| C10 | C9 | C7 | F8 | 179.4° | 180.0° |
| C9 | C7 | C6 | H2 | 179.3° | 180.0° |
| C7 | C9 | C10 | H13 | 179.1° | 180.0° |
| F8 | C7 | C6 | H2 | 0.9° | 0.1° |
| F8 | C7 | C9 | H12 | 0.6° | 0.0° |
| H1 | C5 | C6 | H2 | 0.3° | 0.0° |
| H5 | C16 | C17 | H6 | 0.2° | 0.0° |
| H7 | C19 | C20 | H16 | 1.3° | 0.4° |
| H8 | C27 | O28 | H10 | 59.7° | 60.0° |
| H9 | C27 | O28 | H10 | 59.8° | 60.0° |
| H12 | C9 | C10 | H13 | 0.9° | 0.0° |
