A1IJV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | F31 | sing | 1.40Å | 1.35Å | |
| C29 | F32 | sing | 1.40Å | 1.29Å | |
| C29 | F30 | sing | 1.40Å | 1.30Å | |
| C12 | C29 | sing | 1.51Å | 1.55Å | |
| C12 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.43Å | Aromatic |
| C27 | C13 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.35Å | 1.39Å | |
| N1 | C6 | sing | 1.35Å | 1.39Å | |
| C2 | O8 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.34Å | 1.42Å | |
| C6 | O7 | doub | 1.22Å | 1.24Å | |
| C6 | C5 | sing | 1.47Å | 1.40Å | |
| C5 | C9 | sing | 1.47Å | 1.55Å | |
| C5 | N4 | doub | 1.32Å | 1.32Å | |
| C9 | O10 | doub | 1.22Å | 1.23Å | |
| C9 | O11 | sing | 1.35Å | 1.24Å | |
| N3 | N4 | sing | 1.28Å | 1.21Å | |
| N3 | C19 | sing | 1.40Å | 1.36Å | |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | O21 | sing | 1.36Å | 1.38Å | |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| O21 | C22 | sing | 1.43Å | 1.45Å | |
| C17 | O23 | sing | 1.36Å | 1.36Å | |
| O23 | C24 | sing | 1.43Å | 1.42Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H3B | sing | 1.08Å | 1.08Å | |
| C28 | H3A | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H3C | sing | 1.08Å | 1.08Å | |
| O11 | H1 | sing | 0.97Å | 0.95Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F31 | C29 | F32 | 108.1° | 109.4° |
| F31 | C29 | F30 | 109.5° | 109.5° |
| F31 | C29 | C12 | 117.4° | 109.4° |
| F32 | C29 | F30 | 106.3° | 109.5° |
| F32 | C29 | C12 | 108.7° | 109.5° |
| F30 | C29 | C12 | 106.2° | 109.5° |
| C29 | C12 | C28 | 119.2° | 120.0° |
| C29 | C12 | C14 | 121.8° | 120.0° |
| C28 | C12 | C14 | 118.9° | 120.0° |
| C12 | C28 | C27 | 118.8° | 120.0° |
| C12 | C28 | H3A | 120.6° | 120.0° |
| C12 | C14 | C25 | 122.4° | 120.0° |
| C12 | C14 | H14 | 118.8° | 120.0° |
| C28 | C27 | C26 | 123.2° | 120.0° |
| C28 | C27 | C13 | 116.3° | 120.0° |
| C27 | C28 | H3A | 120.6° | 120.0° |
| C14 | C25 | C26 | 119.3° | 120.0° |
| C25 | C14 | H14 | 118.8° | 120.0° |
| C14 | C25 | H3C | 120.3° | 120.0° |
| C25 | C26 | C27 | 117.3° | 120.0° |
| C25 | C26 | H3B | 121.3° | 120.0° |
| C26 | C25 | H3C | 120.3° | 120.0° |
| C26 | C27 | C13 | 120.5° | 120.0° |
| C27 | C26 | H3B | 121.4° | 120.0° |
| C27 | C13 | N1 | 113.2° | 109.4° |
| C27 | C13 | H13 | 108.5° | 109.5° |
| C27 | C13 | H29 | 108.5° | 109.4° |
| C13 | N1 | C2 | 123.4° | 120.7° |
| C13 | N1 | C6 | 118.7° | 120.6° |
| N1 | C13 | H13 | 108.5° | 109.5° |
| N1 | C13 | H29 | 108.5° | 109.5° |
| C2 | N1 | C6 | 117.9° | 118.7° |
| N1 | C2 | O8 | 121.6° | 119.4° |
| N1 | C2 | N3 | 117.9° | 121.2° |
| N1 | C6 | O7 | 118.8° | 121.2° |
| N1 | C6 | C5 | 117.7° | 117.7° |
| O8 | C2 | N3 | 120.5° | 119.4° |
| C2 | N3 | N4 | 122.2° | 122.7° |
| C2 | N3 | C19 | 119.3° | 118.7° |
| O7 | C6 | C5 | 123.5° | 121.2° |
| C6 | C5 | C9 | 123.9° | 120.7° |
| C6 | C5 | N4 | 120.9° | 118.7° |
| C9 | C5 | N4 | 115.2° | 120.6° |
| C5 | C9 | O10 | 114.7° | 120.0° |
| C5 | C9 | O11 | 121.3° | 120.0° |
| C5 | N4 | N3 | 123.3° | 121.1° |
| O10 | C9 | O11 | 122.7° | 120.0° |
| C9 | O11 | H1 | 109.5° | 117.0° |
| N4 | N3 | C19 | 118.5° | 118.6° |
| N3 | C19 | C18 | 113.7° | 120.1° |
| N3 | C19 | C20 | 123.6° | 119.9° |
| C18 | C19 | C20 | 122.5° | 120.0° |
| C19 | C18 | C17 | 119.9° | 120.0° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C19 | C20 | C15 | 116.6° | 120.1° |
| C19 | C20 | H20 | 121.7° | 120.0° |
| C18 | C17 | C16 | 120.7° | 119.9° |
| C18 | C17 | O23 | 121.2° | 120.0° |
| C17 | C18 | H18 | 120.1° | 120.1° |
| C20 | C15 | C16 | 121.8° | 120.1° |
| C20 | C15 | H15 | 119.1° | 120.0° |
| C15 | C20 | H20 | 121.7° | 120.0° |
| C15 | C16 | O21 | 124.3° | 120.0° |
| C15 | C16 | C17 | 118.4° | 120.0° |
| C16 | C15 | H15 | 119.1° | 119.9° |
| O21 | C16 | C17 | 117.3° | 120.0° |
| C16 | O21 | C22 | 115.4° | 117.0° |
| C16 | C17 | O23 | 118.1° | 120.1° |
| O21 | C22 | H28 | 109.5° | 109.5° |
| O21 | C22 | H27 | 109.5° | 109.4° |
| O21 | C22 | H22 | 109.5° | 109.5° |
| C17 | O23 | C24 | 116.2° | 117.0° |
| O23 | C24 | H26 | 109.5° | 109.5° |
| O23 | C24 | H24 | 109.5° | 109.4° |
| O23 | C24 | H25 | 109.5° | 109.5° |
| H13 | C13 | H29 | 109.5° | 109.5° |
| H28 | C22 | H27 | 109.4° | 109.5° |
| H28 | C22 | H22 | 109.5° | 109.5° |
| H27 | C22 | H22 | 109.5° | 109.5° |
| H26 | C24 | H24 | 109.5° | 109.4° |
| H26 | C24 | H25 | 109.4° | 109.5° |
| H24 | C24 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F31 | C29 | F32 | F30 | 117.5° | 120.0° |
| F31 | C29 | F32 | C12 | 128.5° | 120.0° |
| F31 | C29 | F30 | C12 | 127.8° | 120.0° |
| F31 | C29 | C12 | C28 | 60.7° | 90.0° |
| F31 | C29 | C12 | C14 | 123.9° | 90.3° |
| F32 | C29 | F30 | C12 | 115.6° | 120.0° |
| F32 | C29 | C12 | C28 | 176.3° | 29.9° |
| F32 | C29 | C12 | C14 | 0.8° | 149.7° |
| F30 | C29 | C12 | C28 | 62.2° | 150.0° |
| F30 | C29 | C12 | C14 | 113.2° | 29.7° |
| C29 | C12 | C28 | C14 | 175.6° | 179.6° |
| C29 | C12 | C28 | C27 | 178.7° | 180.0° |
| C29 | C12 | C14 | C25 | 178.4° | 179.9° |
| C29 | C12 | C28 | H3A | 1.3° | 0.1° |
| C29 | C12 | C14 | H14 | 1.6° | 0.1° |
| C12 | C28 | C27 | H3A | 180.0° | 179.9° |
| C28 | C12 | C14 | C25 | 2.9° | 0.3° |
| C12 | C28 | C27 | C26 | 3.1° | 0.1° |
| C12 | C28 | C27 | C13 | 177.4° | 179.9° |
| C28 | C12 | C14 | H14 | 177.1° | 179.7° |
| C14 | C12 | C28 | C27 | 3.1° | 0.4° |
| C12 | C14 | C25 | H14 | 180.0° | 180.0° |
| C12 | C14 | C25 | C26 | 2.6° | 0.0° |
| C14 | C12 | C28 | H3A | 176.9° | 179.7° |
| C12 | C14 | C25 | H3C | 177.5° | 180.0° |
| C28 | C27 | C26 | C25 | 2.7° | 0.2° |
| C28 | C27 | C26 | C13 | 179.5° | 179.9° |
| C28 | C27 | C13 | N1 | 129.9° | 90.0° |
| C28 | C27 | C13 | H13 | 109.6° | 30.0° |
| C28 | C27 | C13 | H29 | 9.3° | 150.0° |
| C28 | C27 | C26 | H3B | 177.2° | 180.0° |
| C14 | C25 | C26 | H3C | 180.0° | 179.9° |
| C14 | C25 | C26 | C27 | 2.3° | 0.3° |
| C14 | C25 | C26 | H3B | 177.7° | 179.9° |
| C25 | C26 | C27 | H3B | 180.0° | 179.8° |
| C25 | C26 | C27 | C13 | 177.8° | 179.7° |
| C26 | C25 | C14 | H14 | 177.5° | 180.0° |
| C26 | C27 | C13 | N1 | 49.7° | 89.9° |
| C26 | C27 | C13 | H13 | 70.9° | 150.0° |
| C26 | C27 | C13 | H29 | 170.2° | 30.0° |
| C26 | C27 | C28 | H3A | 176.8° | 179.9° |
| C27 | C26 | C25 | H3C | 177.7° | 179.8° |
| C27 | C13 | N1 | H13 | 120.6° | 120.0° |
| C27 | C13 | N1 | H29 | 120.6° | 119.9° |
| C27 | C13 | N1 | C2 | 71.3° | 90.0° |
| C27 | C13 | N1 | C6 | 108.8° | 90.3° |
| C27 | C13 | H13 | H29 | 118.2° | 120.0° |
| C13 | C27 | C26 | H3B | 2.2° | 0.1° |
| C13 | C27 | C28 | H3A | 2.7° | 0.0° |
| C13 | N1 | C2 | C6 | 179.8° | 179.7° |
| C13 | N1 | C2 | O8 | 1.7° | 0.0° |
| C13 | N1 | C2 | N3 | 179.2° | 179.9° |
| C13 | N1 | C6 | O7 | 1.6° | 0.1° |
| C13 | N1 | C6 | C5 | 177.1° | 180.0° |
| N1 | C13 | H13 | H29 | 118.3° | 120.0° |
| N1 | C2 | O8 | N3 | 179.1° | 180.0° |
| C2 | N1 | C6 | O7 | 178.6° | 179.8° |
| C2 | N1 | C6 | C5 | 2.7° | 0.3° |
| N1 | C2 | N3 | N4 | 1.1° | 0.0° |
| N1 | C2 | N3 | C19 | 179.0° | 179.7° |
| C2 | N1 | C13 | H13 | 168.1° | 150.0° |
| C2 | N1 | C13 | H29 | 49.2° | 29.9° |
| C6 | N1 | C2 | O8 | 178.5° | 179.7° |
| C6 | N1 | C2 | N3 | 0.6° | 0.3° |
| N1 | C6 | O7 | C5 | 178.6° | 179.9° |
| N1 | C6 | C5 | C9 | 176.7° | 179.7° |
| N1 | C6 | C5 | N4 | 3.4° | 0.1° |
| C6 | N1 | C13 | H13 | 11.7° | 29.7° |
| C6 | N1 | C13 | H29 | 130.6° | 149.7° |
| O8 | C2 | N3 | N4 | 179.8° | 180.0° |
| O8 | C2 | N3 | C19 | 0.1° | 0.3° |
| C2 | N3 | N4 | C5 | 0.5° | 0.3° |
| C2 | N3 | N4 | C19 | 179.9° | 179.7° |
| C2 | N3 | C19 | C18 | 119.7° | 130.5° |
| C2 | N3 | C19 | C20 | 55.6° | 49.4° |
| O7 | C6 | C5 | C9 | 1.9° | 0.2° |
| O7 | C6 | C5 | N4 | 177.9° | 180.0° |
| C6 | C5 | C9 | N4 | 179.9° | 179.8° |
| C6 | C5 | C9 | O10 | 30.6° | 0.2° |
| C6 | C5 | C9 | O11 | 161.9° | 179.7° |
| C6 | C5 | N4 | N3 | 1.8° | 0.2° |
| C5 | C9 | O10 | O11 | 167.3° | 179.9° |
| C9 | C5 | N4 | N3 | 178.3° | 180.0° |
| C5 | C9 | O11 | H1 | 166.5° | 180.0° |
| N4 | C5 | C9 | O10 | 149.5° | 180.0° |
| N4 | C5 | C9 | O11 | 18.0° | 0.1° |
| C5 | N4 | N3 | C19 | 179.6° | 179.9° |
| O10 | C9 | O11 | H1 | 0.0° | 0.0° |
| N4 | N3 | C19 | C18 | 60.4° | 49.2° |
| N4 | N3 | C19 | C20 | 124.2° | 130.9° |
| N3 | C19 | C18 | C20 | 175.4° | 179.9° |
| N3 | C19 | C18 | C17 | 177.4° | 180.0° |
| N3 | C19 | C20 | C15 | 177.4° | 180.0° |
| N3 | C19 | C20 | H20 | 2.6° | 0.1° |
| N3 | C19 | C18 | H18 | 2.6° | 0.3° |
| C19 | C18 | C17 | H18 | 180.0° | 179.7° |
| C18 | C19 | C20 | C15 | 2.5° | 0.1° |
| C19 | C18 | C17 | C16 | 1.4° | 0.3° |
| C19 | C18 | C17 | O23 | 179.2° | 179.9° |
| C18 | C19 | C20 | H20 | 177.5° | 180.0° |
| C20 | C19 | C18 | C17 | 2.0° | 0.1° |
| C19 | C20 | C15 | H20 | 180.0° | 179.9° |
| C19 | C20 | C15 | C16 | 2.5° | 0.3° |
| C19 | C20 | C15 | H15 | 177.5° | 179.9° |
| C20 | C19 | C18 | H18 | 178.0° | 179.8° |
| C18 | C17 | C16 | C15 | 1.4° | 0.5° |
| C18 | C17 | C16 | O21 | 179.3° | 179.8° |
| C18 | C17 | C16 | O23 | 179.4° | 179.8° |
| C18 | C17 | O23 | C24 | 10.1° | 0.0° |
| C20 | C15 | C16 | H15 | 180.0° | 179.8° |
| C20 | C15 | C16 | O21 | 178.7° | 179.8° |
| C20 | C15 | C16 | C17 | 2.0° | 0.5° |
| C15 | C16 | O21 | C17 | 179.3° | 179.7° |
| C15 | C16 | O21 | C22 | 13.6° | 0.1° |
| C15 | C16 | C17 | O23 | 179.2° | 179.7° |
| C16 | C15 | C20 | H20 | 177.6° | 179.8° |
| O21 | C16 | C17 | O23 | 0.1° | 0.0° |
| O21 | C16 | C15 | H15 | 1.3° | 0.0° |
| C16 | O21 | C22 | H28 | 180.0° | 60.0° |
| C16 | O21 | C22 | H27 | 60.0° | 60.1° |
| C16 | O21 | C22 | H22 | 60.0° | 180.0° |
| C17 | C16 | O21 | C22 | 167.1° | 179.8° |
| C16 | C17 | O23 | C24 | 170.5° | 179.8° |
| C17 | C16 | C15 | H15 | 178.0° | 179.7° |
| C16 | C17 | C18 | H18 | 178.6° | 180.0° |
| O21 | C22 | H28 | H27 | 120.0° | 120.0° |
| O21 | C22 | H28 | H22 | 120.0° | 120.0° |
| O21 | C22 | H27 | H22 | 120.0° | 119.9° |
| C17 | O23 | C24 | H26 | 180.0° | 60.0° |
| C17 | O23 | C24 | H24 | 60.0° | 60.0° |
| C17 | O23 | C24 | H25 | 60.0° | 180.0° |
| O23 | C17 | C18 | H18 | 0.8° | 0.2° |
| O23 | C24 | H26 | H24 | 120.0° | 120.0° |
| O23 | C24 | H26 | H25 | 120.0° | 120.0° |
| O23 | C24 | H24 | H25 | 120.0° | 120.0° |
| H15 | C15 | C20 | H20 | 2.4° | 0.0° |
| H28 | C22 | H27 | H22 | 120.0° | 120.1° |
| H26 | C24 | H24 | H25 | 120.0° | 120.0° |
| H3B | C26 | C25 | H3C | 2.3° | 0.0° |
| H14 | C14 | C25 | H3C | 2.5° | 0.1° |
