DUH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.52Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.33Å | Aromatic |
| F17 | C11 | sing | 1.35Å | 1.33Å | |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.51Å | Aromatic |
| C31 | C30 | doub | 1.36Å | 1.43Å | Aromatic |
| C31 | C32 | sing | 1.40Å | 1.45Å | Aromatic |
| C30 | C29 | sing | 1.40Å | 1.38Å | Aromatic |
| F16 | C12 | sing | 1.35Å | 1.34Å | |
| C11 | C12 | doub | 1.38Å | 1.48Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.33Å | Aromatic |
| O23 | C22 | doub | 1.22Å | 1.20Å | |
| C4 | C10 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.39Å | 1.51Å | Aromatic |
| C32 | C33 | doub | 1.35Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.34Å | Aromatic |
| C10 | C15 | doub | 1.40Å | 1.48Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.34Å | Aromatic |
| C29 | C25 | doub | 1.41Å | 1.34Å | Aromatic |
| C29 | N28 | sing | 1.37Å | 1.38Å | Aromatic |
| C22 | C25 | sing | 1.46Å | 1.51Å | |
| C22 | N20 | sing | 1.35Å | 1.43Å | |
| C13 | N20 | sing | 1.40Å | 1.42Å | |
| C13 | C14 | doub | 1.39Å | 1.47Å | Aromatic |
| C33 | N28 | sing | 1.36Å | 1.42Å | Aromatic |
| C25 | C26 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.29Å | Aromatic |
| C15 | F18 | sing | 1.35Å | 1.35Å | |
| N28 | N27 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | F19 | sing | 1.35Å | 1.34Å | |
| C26 | N27 | doub | 1.31Å | 1.34Å | Aromatic |
| C26 | O34 | sing | 1.36Å | 1.34Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N20 | H6 | sing | 0.97Å | 1.00Å | |
| C30 | H9 | sing | 1.08Å | 1.08Å | |
| C31 | H10 | sing | 1.08Å | 1.08Å | |
| C32 | H11 | sing | 1.08Å | 1.08Å | |
| C33 | H12 | sing | 1.08Å | 1.08Å | |
| O34 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C7 | 121.5° | 120.1° |
| C2 | C3 | C4 | 116.8° | 119.8° |
| C3 | C2 | H1 | 119.3° | 119.9° |
| C2 | C3 | H2 | 121.6° | 120.1° |
| C2 | C7 | C6 | 120.0° | 120.3° |
| C7 | C2 | H1 | 119.2° | 119.9° |
| C2 | C7 | H5 | 120.0° | 119.9° |
| F17 | C11 | C12 | 118.1° | 120.0° |
| F17 | C11 | C10 | 122.6° | 120.1° |
| C3 | C4 | C10 | 116.1° | 120.1° |
| C3 | C4 | C5 | 122.4° | 119.8° |
| C4 | C3 | H2 | 121.6° | 120.1° |
| C7 | C6 | C5 | 121.1° | 120.1° |
| C7 | C6 | H4 | 119.5° | 120.0° |
| C6 | C7 | H5 | 120.0° | 119.9° |
| C30 | C31 | C32 | 119.9° | 119.4° |
| C31 | C30 | C29 | 118.9° | 119.3° |
| C31 | C30 | H9 | 120.5° | 120.4° |
| C30 | C31 | H10 | 120.1° | 120.3° |
| C31 | C32 | C33 | 119.8° | 120.3° |
| C32 | C31 | H10 | 120.1° | 120.3° |
| C31 | C32 | H11 | 120.1° | 119.9° |
| C30 | C29 | C25 | 136.5° | 132.8° |
| C30 | C29 | N28 | 120.9° | 120.2° |
| C29 | C30 | H9 | 120.6° | 120.3° |
| F16 | C12 | C11 | 117.4° | 120.0° |
| F16 | C12 | C13 | 122.9° | 120.0° |
| C12 | C11 | C10 | 119.3° | 119.9° |
| C11 | C12 | C13 | 119.6° | 120.0° |
| C11 | C10 | C4 | 122.2° | 120.1° |
| C11 | C10 | C15 | 119.8° | 119.9° |
| O23 | C22 | C25 | 126.1° | 120.0° |
| O23 | C22 | N20 | 119.2° | 120.0° |
| C10 | C4 | C5 | 121.3° | 120.2° |
| C4 | C10 | C15 | 118.0° | 120.0° |
| C4 | C5 | C6 | 118.0° | 119.9° |
| C4 | C5 | H3 | 121.0° | 120.0° |
| C32 | C33 | N28 | 117.8° | 120.7° |
| C33 | C32 | H11 | 120.1° | 119.9° |
| C32 | C33 | H12 | 121.1° | 119.6° |
| C12 | C13 | N20 | 120.2° | 119.9° |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C10 | C15 | C14 | 121.1° | 119.9° |
| C10 | C15 | F18 | 119.1° | 120.0° |
| C6 | C5 | H3 | 121.0° | 120.1° |
| C5 | C6 | H4 | 119.4° | 119.9° |
| C25 | C29 | N28 | 102.5° | 107.0° |
| C29 | C25 | C22 | 124.5° | 126.5° |
| C29 | C25 | C26 | 109.9° | 106.8° |
| C29 | N28 | C33 | 122.6° | 120.1° |
| C29 | N28 | N27 | 115.1° | 108.0° |
| C25 | C22 | N20 | 114.0° | 120.0° |
| C22 | C25 | C26 | 124.9° | 126.7° |
| C22 | N20 | C13 | 120.0° | 120.0° |
| C22 | N20 | H6 | 120.0° | 120.0° |
| N20 | C13 | C14 | 119.6° | 120.0° |
| C13 | N20 | H6 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.1° |
| C13 | C14 | F19 | 116.9° | 120.0° |
| C33 | N28 | N27 | 122.2° | 131.9° |
| N28 | C33 | H12 | 121.1° | 119.7° |
| C25 | C26 | N27 | 111.6° | 108.6° |
| C25 | C26 | O34 | 129.9° | 125.7° |
| C14 | C15 | F18 | 119.8° | 120.1° |
| C15 | C14 | F19 | 123.1° | 119.9° |
| N28 | N27 | C26 | 100.8° | 109.6° |
| N27 | C26 | O34 | 118.5° | 125.7° |
| C26 | O34 | H7 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C7 | H1 | 180.0° | 179.8° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C7 | C6 | 0.3° | 0.0° |
| C2 | C3 | C4 | C10 | 178.8° | 180.0° |
| C2 | C3 | C4 | C5 | 2.7° | 0.0° |
| C3 | C2 | C7 | H5 | 179.7° | 180.0° |
| C7 | C2 | C3 | C4 | 0.8° | 0.1° |
| C2 | C7 | C6 | H5 | 180.0° | 179.9° |
| C2 | C7 | C6 | C5 | 0.6° | 0.0° |
| C7 | C2 | C3 | H2 | 179.2° | 180.0° |
| C2 | C7 | C6 | H4 | 179.4° | 180.0° |
| F17 | C11 | C12 | F16 | 2.9° | 0.0° |
| F17 | C11 | C12 | C10 | 177.5° | 180.0° |
| F17 | C11 | C10 | C4 | 0.8° | 0.0° |
| F17 | C11 | C12 | C13 | 179.9° | 179.9° |
| F17 | C11 | C10 | C15 | 179.8° | 179.8° |
| C3 | C4 | C10 | C11 | 58.8° | 64.7° |
| C3 | C4 | C10 | C5 | 176.2° | 179.9° |
| C3 | C4 | C10 | C15 | 120.5° | 115.0° |
| C3 | C4 | C5 | C6 | 3.5° | 0.0° |
| C4 | C3 | C2 | H1 | 179.2° | 179.7° |
| C3 | C4 | C5 | H3 | 176.5° | 180.0° |
| C7 | C6 | C5 | C4 | 2.4° | 0.0° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C7 | C2 | H1 | 179.7° | 179.7° |
| C7 | C6 | C5 | H3 | 177.6° | 180.0° |
| C30 | C31 | C32 | H10 | 180.0° | 180.0° |
| C31 | C30 | C29 | H9 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 1.5° | 0.3° |
| C31 | C30 | C29 | C25 | 178.8° | 180.0° |
| C31 | C30 | C29 | N28 | 2.5° | 0.2° |
| C30 | C31 | C32 | H11 | 178.6° | 180.0° |
| C32 | C31 | C30 | C29 | 2.2° | 0.0° |
| C31 | C32 | C33 | H11 | 180.0° | 179.7° |
| C31 | C32 | C33 | N28 | 1.0° | 0.5° |
| C32 | C31 | C30 | H9 | 177.8° | 180.0° |
| C31 | C32 | C33 | H12 | 179.0° | 180.0° |
| C30 | C29 | C25 | N28 | 178.9° | 179.8° |
| C30 | C29 | C25 | C22 | 6.9° | 0.1° |
| C30 | C29 | N28 | C33 | 2.2° | 0.0° |
| C30 | C29 | C25 | C26 | 178.1° | 179.8° |
| C30 | C29 | N28 | N27 | 179.9° | 179.8° |
| C29 | C30 | C31 | H10 | 177.9° | 180.0° |
| F16 | C12 | C11 | C13 | 177.2° | 179.9° |
| F16 | C12 | C11 | C10 | 179.6° | 180.0° |
| F16 | C12 | C13 | N20 | 1.2° | 0.0° |
| F16 | C12 | C13 | C14 | 177.9° | 180.0° |
| C12 | C11 | C10 | C4 | 176.6° | 180.0° |
| C12 | C11 | C10 | C15 | 2.8° | 0.2° |
| C11 | C12 | C13 | N20 | 178.3° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.1° |
| C11 | C10 | C4 | C15 | 179.4° | 179.7° |
| C11 | C10 | C4 | C5 | 125.0° | 115.2° |
| C10 | C11 | C12 | C13 | 2.4° | 0.1° |
| C11 | C10 | C15 | C14 | 1.8° | 0.6° |
| C11 | C10 | C15 | F18 | 179.6° | 179.8° |
| O23 | C22 | C25 | C29 | 7.0° | 90.4° |
| O23 | C22 | C25 | N20 | 169.7° | 179.9° |
| O23 | C22 | N20 | C13 | 3.1° | 4.9° |
| O23 | C22 | C25 | C26 | 176.9° | 90.0° |
| O23 | C22 | N20 | H6 | 176.9° | 175.1° |
| C10 | C4 | C5 | C6 | 179.5° | 180.0° |
| C4 | C10 | C15 | C14 | 177.6° | 179.7° |
| C4 | C10 | C15 | F18 | 1.0° | 0.0° |
| C10 | C4 | C3 | H2 | 1.2° | 0.0° |
| C10 | C4 | C5 | H3 | 0.5° | 0.1° |
| C5 | C4 | C10 | C15 | 55.6° | 65.1° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 177.3° | 180.0° |
| C4 | C5 | C6 | H4 | 177.7° | 180.0° |
| C32 | C33 | N28 | C29 | 1.4° | 0.4° |
| C32 | C33 | N28 | H12 | 180.0° | 179.5° |
| C32 | C33 | N28 | N27 | 179.0° | 179.3° |
| C33 | C32 | C31 | H10 | 178.6° | 179.7° |
| C12 | C13 | N20 | C22 | 58.0° | 89.5° |
| C12 | C13 | N20 | C14 | 179.1° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C13 | C14 | F19 | 179.4° | 180.0° |
| C12 | C13 | N20 | H6 | 122.0° | 90.4° |
| C10 | C15 | C14 | C13 | 0.2° | 0.6° |
| C10 | C15 | C14 | F18 | 178.6° | 179.7° |
| C10 | C15 | C14 | F19 | 179.0° | 179.7° |
| C5 | C6 | C7 | H5 | 179.4° | 180.0° |
| C29 | C25 | C22 | C26 | 169.9° | 179.6° |
| C29 | C25 | C22 | N20 | 162.6° | 89.7° |
| C25 | C29 | N28 | C33 | 178.7° | 179.9° |
| C25 | C29 | N28 | N27 | 1.0° | 0.4° |
| C29 | C25 | C26 | N27 | 2.3° | 0.3° |
| C29 | C25 | C26 | O34 | 178.6° | 179.8° |
| C25 | C29 | C30 | H9 | 1.2° | 0.1° |
| N28 | C29 | C25 | C22 | 171.9° | 179.9° |
| C29 | N28 | C33 | N27 | 177.6° | 179.7° |
| N28 | C29 | C25 | C26 | 0.7° | 0.4° |
| C29 | N28 | N27 | C26 | 2.3° | 0.2° |
| N28 | C29 | C30 | H9 | 177.5° | 179.9° |
| C29 | N28 | C33 | H12 | 178.6° | 179.8° |
| C25 | C22 | N20 | C13 | 173.5° | 175.2° |
| C22 | C25 | C26 | N27 | 173.5° | 180.0° |
| C22 | C25 | C26 | O34 | 7.4° | 0.1° |
| C25 | C22 | N20 | H6 | 6.5° | 4.8° |
| C22 | N20 | C13 | H6 | 180.0° | 180.0° |
| C22 | N20 | C13 | C14 | 122.9° | 90.4° |
| N20 | C22 | C25 | C26 | 7.3° | 89.9° |
| N20 | C13 | C14 | C15 | 179.3° | 179.7° |
| N20 | C13 | C14 | F19 | 1.5° | 0.0° |
| C13 | C14 | C15 | F19 | 179.1° | 179.7° |
| C13 | C14 | C15 | F18 | 178.8° | 179.7° |
| C14 | C13 | N20 | H6 | 57.1° | 89.6° |
| C33 | N28 | N27 | C26 | 180.0° | 180.0° |
| N28 | C33 | C32 | H11 | 179.0° | 179.8° |
| C25 | C26 | N27 | N28 | 2.6° | 0.0° |
| C25 | C26 | N27 | O34 | 179.2° | 179.9° |
| C25 | C26 | O34 | H7 | 179.1° | 90.0° |
| F18 | C15 | C14 | F19 | 0.4° | 0.0° |
| N28 | N27 | C26 | O34 | 178.1° | 180.0° |
| N27 | N28 | C33 | H12 | 1.0° | 0.1° |
| N27 | C26 | O34 | H7 | 0.0° | 90.1° |
| H1 | C2 | C3 | H2 | 0.8° | 0.3° |
| H1 | C2 | C7 | H5 | 0.3° | 0.2° |
| H3 | C5 | C6 | H4 | 2.4° | 0.0° |
| H4 | C6 | C7 | H5 | 0.6° | 0.0° |
| H9 | C30 | C31 | H10 | 2.2° | 0.0° |
| H10 | C31 | C32 | H11 | 1.4° | 0.0° |
| H11 | C32 | C33 | H12 | 1.0° | 0.3° |
