1HQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F18 | C15 | sing | 1.35Å | 1.40Å | |
| C20 | C21 | sing | 1.54Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.56Å | |
| F27 | C25 | sing | 1.40Å | 1.37Å | |
| C25 | C19 | sing | 1.53Å | 1.50Å | |
| C25 | F26 | sing | 1.40Å | 1.39Å | |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.44Å | Aromatic |
| C21 | O22 | sing | 1.43Å | 1.48Å | |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C16 | sing | 1.51Å | 1.55Å | |
| C19 | N24 | sing | 1.46Å | 1.50Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| O22 | C23 | sing | 1.35Å | 1.33Å | |
| C13 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| N24 | C23 | doub | 1.29Å | 1.29Å | |
| C23 | N28 | sing | 1.37Å | 1.42Å | |
| C17 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | N9 | sing | 1.40Å | 1.39Å | |
| O8 | C7 | doub | 1.22Å | 1.23Å | |
| N9 | C7 | sing | 1.35Å | 1.36Å | |
| C7 | C4 | sing | 1.48Å | 1.47Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | N5 | sing | 1.33Å | 1.31Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C6 | doub | 1.31Å | 1.32Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C10 | sing | 1.43Å | 1.43Å | |
| C10 | N11 | trip | 1.14Å | 1.12Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N9 | H4 | sing | 0.97Å | 1.00Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| N28 | H13 | sing | 0.97Å | 1.00Å | |
| N28 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F18 | C15 | C14 | 122.3° | 119.9° |
| F18 | C15 | C16 | 115.7° | 119.9° |
| C21 | C20 | C19 | 110.9° | 108.1° |
| C20 | C21 | O22 | 103.4° | 108.0° |
| C21 | C20 | H8 | 109.1° | 109.7° |
| C21 | C20 | H9 | 109.1° | 109.7° |
| C20 | C21 | H10 | 110.9° | 109.7° |
| C20 | C21 | H11 | 111.0° | 109.7° |
| C20 | C19 | C25 | 108.1° | 109.4° |
| C20 | C19 | C16 | 113.2° | 109.4° |
| C20 | C19 | N24 | 107.8° | 109.7° |
| C19 | C20 | H8 | 109.1° | 109.7° |
| C19 | C20 | H9 | 109.1° | 109.8° |
| F27 | C25 | C19 | 109.2° | 109.5° |
| F27 | C25 | F26 | 107.6° | 109.5° |
| F27 | C25 | H12 | 110.4° | 109.5° |
| C19 | C25 | F26 | 111.2° | 109.5° |
| C25 | C19 | C16 | 111.5° | 109.4° |
| C25 | C19 | N24 | 104.4° | 109.4° |
| C19 | C25 | H12 | 108.5° | 109.4° |
| F26 | C25 | H12 | 110.0° | 109.5° |
| C14 | C15 | C16 | 121.9° | 120.1° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C15 | C14 | H6 | 120.1° | 120.0° |
| C15 | C16 | C19 | 121.6° | 120.0° |
| C15 | C16 | C17 | 118.2° | 120.0° |
| C21 | O22 | C23 | 123.8° | 117.4° |
| O22 | C21 | H10 | 111.0° | 109.8° |
| O22 | C21 | H11 | 111.0° | 109.8° |
| C14 | C13 | C12 | 117.3° | 120.0° |
| C14 | C13 | H5 | 121.4° | 120.0° |
| C13 | C14 | H6 | 120.1° | 120.0° |
| C16 | C19 | N24 | 111.4° | 109.4° |
| C19 | C16 | C17 | 120.1° | 120.0° |
| C19 | N24 | C23 | 121.1° | 123.3° |
| C16 | C17 | C12 | 120.3° | 119.9° |
| C16 | C17 | H7 | 119.9° | 120.0° |
| O22 | C23 | N24 | 123.8° | 123.8° |
| O22 | C23 | N28 | 115.9° | 118.1° |
| C13 | C12 | C17 | 122.4° | 119.9° |
| C13 | C12 | N9 | 123.4° | 120.1° |
| C12 | C13 | H5 | 121.3° | 120.0° |
| N24 | C23 | N28 | 120.3° | 118.1° |
| C23 | N28 | H13 | 120.0° | 120.0° |
| C23 | N28 | H14 | 120.0° | 120.0° |
| C17 | C12 | N9 | 113.7° | 120.0° |
| C12 | C17 | H7 | 119.8° | 120.1° |
| C12 | N9 | C7 | 128.1° | 120.0° |
| C12 | N9 | H4 | 115.9° | 120.0° |
| O8 | C7 | N9 | 122.2° | 120.0° |
| O8 | C7 | C4 | 120.6° | 120.0° |
| N9 | C7 | C4 | 117.1° | 120.0° |
| C7 | N9 | H4 | 115.9° | 120.0° |
| C7 | C4 | C3 | 122.1° | 119.5° |
| C7 | C4 | N5 | 116.3° | 119.6° |
| C3 | C4 | N5 | 121.6° | 120.9° |
| C4 | C3 | C2 | 121.0° | 119.2° |
| C4 | C3 | H2 | 119.5° | 120.4° |
| C4 | N5 | C6 | 122.3° | 121.8° |
| C3 | C2 | C1 | 114.5° | 118.3° |
| C3 | C2 | H1 | 122.7° | 120.8° |
| C2 | C3 | H2 | 119.5° | 120.4° |
| N5 | C6 | C1 | 118.7° | 120.7° |
| N5 | C6 | H3 | 120.7° | 119.6° |
| C2 | C1 | C6 | 121.8° | 119.1° |
| C2 | C1 | C10 | 118.8° | 120.5° |
| C1 | C2 | H1 | 122.8° | 120.8° |
| C6 | C1 | C10 | 119.3° | 120.5° |
| C1 | C6 | H3 | 120.7° | 119.7° |
| C1 | C10 | N11 | 179.2° | 179.9° |
| H8 | C20 | H9 | 109.5° | 109.8° |
| H10 | C21 | H11 | 109.5° | 109.8° |
| H13 | N28 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F18 | C15 | C14 | C16 | 178.1° | 179.8° |
| F18 | C15 | C14 | C13 | 178.5° | 179.8° |
| F18 | C15 | C16 | C19 | 2.5° | 0.2° |
| F18 | C15 | C16 | C17 | 178.2° | 179.8° |
| F18 | C15 | C14 | H6 | 1.5° | 0.3° |
| C21 | C20 | C19 | H8 | 120.2° | 119.6° |
| C21 | C20 | C19 | H9 | 120.2° | 119.7° |
| C21 | C20 | C19 | C25 | 166.8° | 73.2° |
| C20 | C21 | O22 | H10 | 119.0° | 119.6° |
| C20 | C21 | O22 | H11 | 119.0° | 119.6° |
| C21 | C20 | C19 | C16 | 69.2° | 167.0° |
| C21 | C20 | C19 | N24 | 54.5° | 46.9° |
| C20 | C21 | O22 | C23 | 36.0° | 45.9° |
| C21 | C20 | H8 | H9 | 119.3° | 120.6° |
| C20 | C21 | H10 | H11 | 122.8° | 120.7° |
| C20 | C19 | C25 | F27 | 59.1° | 60.1° |
| C20 | C19 | C25 | C16 | 125.1° | 119.9° |
| C20 | C19 | C25 | N24 | 114.5° | 120.2° |
| C20 | C19 | C25 | F26 | 177.7° | 179.8° |
| C20 | C19 | C16 | C15 | 70.4° | 59.7° |
| C19 | C20 | C21 | O22 | 58.4° | 61.0° |
| C20 | C19 | C16 | N24 | 121.6° | 120.3° |
| C20 | C19 | C16 | C17 | 105.2° | 120.3° |
| C20 | C19 | N24 | C23 | 23.4° | 18.1° |
| C19 | C20 | H8 | H9 | 119.4° | 120.7° |
| C19 | C20 | C21 | H10 | 60.7° | 179.3° |
| C19 | C20 | C21 | H11 | 177.4° | 58.6° |
| C20 | C19 | C25 | H12 | 61.2° | 59.9° |
| F27 | C25 | C19 | F26 | 118.6° | 120.0° |
| F27 | C25 | C19 | H12 | 120.3° | 120.0° |
| F27 | C25 | F26 | H12 | 120.3° | 120.0° |
| F27 | C25 | C19 | C16 | 175.8° | 180.0° |
| F27 | C25 | C19 | N24 | 55.4° | 60.1° |
| C19 | C25 | F26 | H12 | 120.2° | 119.9° |
| C25 | C19 | C16 | C15 | 51.8° | 60.2° |
| C25 | C19 | C16 | N24 | 116.2° | 119.9° |
| C25 | C19 | C16 | C17 | 132.6° | 119.9° |
| C25 | C19 | N24 | C23 | 138.2° | 102.0° |
| C25 | C19 | C20 | H8 | 46.6° | 167.2° |
| C25 | C19 | C20 | H9 | 73.0° | 46.5° |
| F26 | C25 | C19 | C16 | 57.3° | 60.0° |
| F26 | C25 | C19 | N24 | 63.1° | 59.9° |
| C15 | C14 | C13 | H6 | 180.0° | 179.9° |
| C14 | C15 | C16 | C19 | 175.7° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C13 | C12 | 3.1° | 0.0° |
| C15 | C14 | C13 | H5 | 176.9° | 180.0° |
| C16 | C15 | C14 | C13 | 3.4° | 0.0° |
| C15 | C16 | C19 | C17 | 175.6° | 180.0° |
| C15 | C16 | C19 | N24 | 168.0° | 180.0° |
| C15 | C16 | C17 | C12 | 3.6° | 0.0° |
| C16 | C15 | C14 | H6 | 176.5° | 179.9° |
| C15 | C16 | C17 | H7 | 176.4° | 179.9° |
| C21 | O22 | C23 | N24 | 6.5° | 15.8° |
| C21 | O22 | C23 | N28 | 171.1° | 164.3° |
| O22 | C21 | C20 | H8 | 61.8° | 58.6° |
| O22 | C21 | C20 | H9 | 178.6° | 179.3° |
| O22 | C21 | H10 | H11 | 122.8° | 120.8° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.4° | 0.0° |
| C14 | C13 | C12 | N9 | 172.1° | 180.0° |
| C16 | C19 | N24 | C23 | 101.3° | 138.2° |
| C19 | C16 | C17 | C12 | 179.3° | 180.0° |
| C19 | C16 | C17 | H7 | 0.7° | 0.0° |
| C16 | C19 | C20 | H8 | 170.6° | 47.3° |
| C16 | C19 | C20 | H9 | 51.0° | 73.4° |
| C16 | C19 | C25 | H12 | 63.8° | 60.0° |
| N24 | C19 | C16 | C17 | 16.4° | 0.0° |
| C19 | N24 | C23 | O22 | 0.6° | 0.6° |
| C19 | N24 | C23 | N28 | 178.1° | 179.5° |
| N24 | C19 | C20 | H8 | 65.8° | 72.8° |
| N24 | C19 | C20 | H9 | 174.7° | 166.5° |
| N24 | C19 | C25 | H12 | 175.8° | 179.9° |
| C16 | C17 | C12 | C13 | 3.9° | 0.1° |
| C16 | C17 | C12 | H7 | 180.0° | 180.0° |
| C16 | C17 | C12 | N9 | 176.3° | 180.0° |
| O22 | C23 | N24 | N28 | 177.5° | 179.9° |
| C23 | O22 | C21 | H10 | 83.0° | 165.6° |
| C23 | O22 | C21 | H11 | 155.1° | 73.7° |
| O22 | C23 | N28 | H13 | 0.0° | 0.0° |
| O22 | C23 | N28 | H14 | 180.0° | 180.0° |
| C13 | C12 | C17 | N9 | 172.4° | 179.9° |
| C13 | C12 | N9 | C7 | 9.1° | 35.0° |
| C13 | C12 | N9 | H4 | 170.9° | 144.9° |
| C12 | C13 | C14 | H6 | 176.8° | 179.9° |
| C13 | C12 | C17 | H7 | 176.1° | 179.9° |
| N24 | C23 | N28 | H13 | 177.7° | 180.0° |
| N24 | C23 | N28 | H14 | 2.3° | 0.0° |
| C23 | N28 | H13 | H14 | 180.0° | 180.0° |
| C17 | C12 | N9 | C7 | 163.3° | 144.9° |
| C17 | C12 | N9 | H4 | 16.8° | 35.1° |
| C17 | C12 | C13 | H5 | 179.6° | 180.0° |
| C12 | N9 | C7 | O8 | 1.3° | 4.6° |
| C12 | N9 | C7 | H4 | 180.0° | 179.9° |
| C12 | N9 | C7 | C4 | 174.9° | 175.4° |
| N9 | C12 | C13 | H5 | 7.9° | 0.1° |
| N9 | C12 | C17 | H7 | 3.7° | 0.0° |
| O8 | C7 | N9 | C4 | 176.2° | 180.0° |
| O8 | C7 | C4 | C3 | 12.1° | 0.0° |
| O8 | C7 | C4 | N5 | 168.9° | 180.0° |
| O8 | C7 | N9 | H4 | 178.7° | 175.4° |
| N9 | C7 | C4 | C3 | 164.2° | 180.0° |
| N9 | C7 | C4 | N5 | 14.9° | 0.0° |
| C7 | C4 | C3 | N5 | 179.0° | 180.0° |
| C7 | C4 | C3 | C2 | 178.1° | 180.0° |
| C7 | C4 | N5 | C6 | 177.1° | 180.0° |
| C7 | C4 | C3 | H2 | 1.9° | 0.0° |
| C4 | C7 | N9 | H4 | 5.1° | 4.7° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | N5 | C6 | 2.0° | 0.0° |
| C4 | C3 | C2 | C1 | 1.4° | 0.0° |
| C4 | C3 | C2 | H1 | 178.6° | 179.7° |
| N5 | C4 | C3 | C2 | 0.9° | 0.0° |
| C4 | N5 | C6 | C1 | 0.6° | 0.0° |
| N5 | C4 | C3 | H2 | 179.0° | 180.0° |
| C4 | N5 | C6 | H3 | 179.4° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C3 | C2 | C1 | C6 | 2.7° | 0.0° |
| C3 | C2 | C1 | C10 | 179.6° | 179.7° |
| N5 | C6 | C1 | C2 | 1.8° | 0.0° |
| N5 | C6 | C1 | H3 | 180.0° | 180.0° |
| N5 | C6 | C1 | C10 | 178.6° | 179.7° |
| C2 | C1 | C6 | C10 | 176.8° | 179.7° |
| C2 | C1 | C10 | N11 | 20.6° | 21.6° |
| C1 | C2 | C3 | H2 | 178.6° | 180.0° |
| C2 | C1 | C6 | H3 | 178.1° | 180.0° |
| C6 | C1 | C10 | N11 | 156.3° | 158.1° |
| C6 | C1 | C2 | H1 | 177.3° | 179.7° |
| C10 | C1 | C2 | H1 | 0.5° | 0.0° |
| C10 | C1 | C6 | H3 | 1.3° | 0.3° |
| H1 | C2 | C3 | H2 | 1.3° | 0.3° |
| H5 | C13 | C14 | H6 | 3.2° | 0.0° |
| H8 | C20 | C21 | H10 | 179.1° | 61.0° |
| H8 | C20 | C21 | H11 | 57.2° | 178.2° |
| H9 | C20 | C21 | H10 | 59.6° | 59.6° |
| H9 | C20 | C21 | H11 | 62.4° | 61.1° |
