1HJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F28 | C27 | sing | 1.40Å | 1.39Å | |
| F13 | C12 | sing | 1.35Å | 1.34Å | |
| C27 | F29 | sing | 1.40Å | 1.40Å | |
| C27 | F30 | sing | 1.40Å | 1.45Å | |
| C27 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.54Å | 1.53Å | |
| C2 | C6 | sing | 1.53Å | 1.55Å | |
| C1 | O3 | sing | 1.43Å | 1.45Å | |
| C15 | C6 | sing | 1.53Å | 1.55Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C6 | N5 | sing | 1.46Å | 1.45Å | |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| O3 | C4 | sing | 1.35Å | 1.32Å | |
| C10 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| N5 | C4 | doub | 1.29Å | 1.29Å | |
| C4 | N14 | sing | 1.37Å | 1.37Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N16 | sing | 1.40Å | 1.37Å | |
| O19 | C17 | doub | 1.22Å | 1.23Å | |
| N16 | C17 | sing | 1.35Å | 1.35Å | |
| C17 | C18 | sing | 1.48Å | 1.47Å | |
| C18 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | N20 | sing | 1.33Å | 1.33Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| N20 | C21 | doub | 1.31Å | 1.32Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.44Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C25 | sing | 1.43Å | 1.42Å | |
| C25 | N26 | trip | 1.14Å | 1.13Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| N14 | H7 | sing | 0.97Å | 1.00Å | |
| N14 | H8 | sing | 0.97Å | 1.00Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| N16 | H12 | sing | 0.97Å | 1.00Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F28 | C27 | F29 | 105.5° | 109.5° |
| F28 | C27 | F30 | 111.7° | 109.4° |
| F28 | C27 | C1 | 107.6° | 109.5° |
| F13 | C12 | C11 | 116.5° | 119.9° |
| F13 | C12 | C7 | 121.3° | 120.0° |
| F29 | C27 | F30 | 113.2° | 109.5° |
| F29 | C27 | C1 | 106.2° | 109.5° |
| F30 | C27 | C1 | 112.2° | 109.5° |
| C27 | C1 | C2 | 107.7° | 109.9° |
| C27 | C1 | O3 | 104.9° | 109.8° |
| C27 | C1 | H1 | 111.6° | 109.8° |
| C1 | C2 | C6 | 110.9° | 108.1° |
| C2 | C1 | O3 | 107.7° | 107.9° |
| C2 | C1 | H1 | 111.7° | 109.7° |
| C1 | C2 | H2 | 109.1° | 109.7° |
| C1 | C2 | H3 | 109.1° | 109.7° |
| C2 | C6 | C15 | 108.8° | 109.4° |
| C2 | C6 | C7 | 104.0° | 109.4° |
| C2 | C6 | N5 | 111.8° | 109.7° |
| C6 | C2 | H2 | 109.1° | 109.7° |
| C6 | C2 | H3 | 109.1° | 109.8° |
| C1 | O3 | C4 | 113.2° | 117.4° |
| O3 | C1 | H1 | 112.9° | 109.7° |
| C15 | C6 | C7 | 115.2° | 109.4° |
| C15 | C6 | N5 | 110.9° | 109.4° |
| C6 | C15 | H9 | 109.5° | 109.5° |
| C6 | C15 | H10 | 109.5° | 109.4° |
| C6 | C15 | H11 | 109.5° | 109.5° |
| C11 | C12 | C7 | 122.2° | 120.1° |
| C12 | C11 | C10 | 119.5° | 120.1° |
| C12 | C11 | H6 | 120.2° | 120.0° |
| C12 | C7 | C6 | 120.4° | 120.0° |
| C12 | C7 | C8 | 119.6° | 120.1° |
| C11 | C10 | C9 | 117.6° | 119.9° |
| C11 | C10 | H5 | 121.2° | 120.0° |
| C10 | C11 | H6 | 120.2° | 120.0° |
| C7 | C6 | N5 | 106.0° | 109.4° |
| C6 | C7 | C8 | 119.8° | 120.0° |
| C6 | N5 | C4 | 124.2° | 123.4° |
| C7 | C8 | C9 | 117.6° | 120.0° |
| C7 | C8 | H4 | 121.2° | 120.0° |
| O3 | C4 | N5 | 123.4° | 123.8° |
| O3 | C4 | N14 | 116.9° | 118.1° |
| C10 | C9 | C8 | 123.4° | 119.9° |
| C10 | C9 | N16 | 118.5° | 120.0° |
| C9 | C10 | H5 | 121.2° | 120.0° |
| N5 | C4 | N14 | 119.7° | 118.1° |
| C4 | N14 | H7 | 120.0° | 120.0° |
| C4 | N14 | H8 | 120.0° | 120.0° |
| C8 | C9 | N16 | 117.7° | 120.0° |
| C9 | C8 | H4 | 121.2° | 120.0° |
| C9 | N16 | C17 | 126.8° | 120.0° |
| C9 | N16 | H12 | 116.6° | 120.0° |
| O19 | C17 | N16 | 124.3° | 120.0° |
| O19 | C17 | C18 | 121.1° | 120.0° |
| N16 | C17 | C18 | 114.4° | 120.0° |
| C17 | N16 | H12 | 116.6° | 120.0° |
| C17 | C18 | C24 | 119.6° | 119.6° |
| C17 | C18 | N20 | 117.9° | 119.5° |
| C24 | C18 | N20 | 122.3° | 120.9° |
| C18 | C24 | C23 | 117.8° | 119.2° |
| C18 | C24 | H15 | 121.1° | 120.4° |
| C18 | N20 | C21 | 122.5° | 121.8° |
| C24 | C23 | C22 | 116.8° | 118.4° |
| C24 | C23 | H14 | 121.6° | 120.8° |
| C23 | C24 | H15 | 121.1° | 120.4° |
| N20 | C21 | C22 | 118.9° | 120.7° |
| N20 | C21 | H13 | 120.5° | 119.6° |
| C23 | C22 | C21 | 121.6° | 119.0° |
| C23 | C22 | C25 | 120.9° | 120.5° |
| C22 | C23 | H14 | 121.6° | 120.8° |
| C21 | C22 | C25 | 117.5° | 120.4° |
| C22 | C21 | H13 | 120.5° | 119.7° |
| C22 | C25 | N26 | 178.8° | 179.9° |
| H2 | C2 | H3 | 109.4° | 109.7° |
| H7 | N14 | H8 | 120.0° | 120.0° |
| H9 | C15 | H10 | 109.4° | 109.5° |
| H9 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F28 | C27 | F29 | F30 | 122.4° | 119.9° |
| F28 | C27 | F29 | C1 | 114.1° | 120.1° |
| F28 | C27 | F30 | C1 | 120.9° | 120.0° |
| F28 | C27 | C1 | C2 | 66.0° | 178.5° |
| F28 | C27 | C1 | O3 | 179.5° | 60.0° |
| F28 | C27 | C1 | H1 | 56.9° | 60.7° |
| F13 | C12 | C11 | C7 | 178.9° | 179.4° |
| F13 | C12 | C11 | C10 | 179.8° | 180.0° |
| F13 | C12 | C7 | C6 | 4.3° | 0.3° |
| F13 | C12 | C7 | C8 | 178.9° | 180.0° |
| F13 | C12 | C11 | H6 | 0.2° | 0.2° |
| F29 | C27 | F30 | C1 | 120.2° | 120.0° |
| F29 | C27 | C1 | C2 | 178.6° | 58.5° |
| F29 | C27 | C1 | O3 | 66.9° | 60.0° |
| F29 | C27 | C1 | H1 | 55.7° | 179.3° |
| F30 | C27 | C1 | C2 | 57.3° | 61.5° |
| F30 | C27 | C1 | O3 | 57.2° | 180.0° |
| F30 | C27 | C1 | H1 | 179.8° | 59.3° |
| C27 | C1 | C2 | O3 | 112.6° | 119.7° |
| C27 | C1 | C2 | H1 | 122.9° | 120.8° |
| C27 | C1 | C2 | C6 | 166.7° | 179.3° |
| C27 | C1 | O3 | H1 | 121.8° | 120.7° |
| C27 | C1 | O3 | C4 | 173.9° | 165.6° |
| C27 | C1 | C2 | H2 | 73.1° | 59.7° |
| C27 | C1 | C2 | H3 | 46.4° | 61.0° |
| C1 | C2 | C6 | H2 | 120.2° | 119.7° |
| C1 | C2 | C6 | H3 | 120.2° | 119.7° |
| C2 | C1 | O3 | H1 | 123.8° | 119.6° |
| C1 | C2 | C6 | C15 | 97.9° | 73.1° |
| C1 | C2 | C6 | C7 | 138.8° | 167.0° |
| C1 | C2 | C6 | N5 | 24.9° | 46.9° |
| C2 | C1 | O3 | C4 | 59.4° | 45.9° |
| C1 | C2 | H2 | H3 | 119.3° | 120.6° |
| C6 | C2 | C1 | O3 | 54.1° | 61.0° |
| C2 | C6 | C15 | C7 | 116.2° | 119.8° |
| C2 | C6 | C15 | N5 | 123.3° | 120.2° |
| C2 | C6 | C7 | C12 | 71.1° | 60.3° |
| C2 | C6 | C7 | N5 | 118.0° | 120.2° |
| C2 | C6 | C7 | C8 | 103.5° | 120.0° |
| C2 | C6 | N5 | C4 | 2.5° | 18.1° |
| C6 | C2 | C1 | H1 | 70.5° | 58.6° |
| C6 | C2 | H2 | H3 | 119.3° | 120.7° |
| C2 | C6 | C15 | H9 | 180.0° | 60.0° |
| C2 | C6 | C15 | H10 | 60.0° | 180.0° |
| C2 | C6 | C15 | H11 | 60.0° | 60.0° |
| C1 | O3 | C4 | N5 | 34.0° | 15.8° |
| C1 | O3 | C4 | N14 | 147.0° | 164.3° |
| O3 | C1 | C2 | H2 | 174.3° | 179.3° |
| O3 | C1 | C2 | H3 | 66.2° | 58.7° |
| C15 | C6 | C7 | C12 | 47.9° | 59.5° |
| C15 | C6 | C7 | N5 | 123.1° | 119.9° |
| C15 | C6 | C7 | C8 | 137.6° | 120.1° |
| C15 | C6 | N5 | C4 | 124.1° | 101.9° |
| C15 | C6 | C2 | H2 | 22.3° | 46.5° |
| C15 | C6 | C2 | H3 | 141.8° | 167.2° |
| C6 | C15 | H9 | H10 | 120.0° | 120.0° |
| C6 | C15 | H9 | H11 | 120.0° | 120.0° |
| C6 | C15 | H10 | H11 | 120.0° | 120.0° |
| C12 | C11 | C10 | H6 | 180.0° | 179.8° |
| C11 | C12 | C7 | C6 | 176.9° | 179.8° |
| C11 | C12 | C7 | C8 | 2.3° | 0.6° |
| C12 | C11 | C10 | C9 | 2.3° | 0.3° |
| C12 | C11 | C10 | H5 | 177.7° | 179.7° |
| C7 | C12 | C11 | C10 | 1.4° | 0.6° |
| C12 | C7 | C6 | C8 | 174.6° | 179.7° |
| C12 | C7 | C6 | N5 | 170.9° | 179.5° |
| C12 | C7 | C8 | C9 | 4.0° | 0.3° |
| C12 | C7 | C8 | H4 | 176.0° | 179.7° |
| C7 | C12 | C11 | H6 | 178.6° | 179.7° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 4.4° | 0.0° |
| C11 | C10 | C9 | N16 | 176.7° | 180.0° |
| C7 | C6 | N5 | C4 | 110.2° | 138.1° |
| C6 | C7 | C8 | C9 | 178.7° | 180.0° |
| C7 | C6 | C2 | H2 | 100.9° | 73.3° |
| C7 | C6 | C2 | H3 | 18.6° | 47.3° |
| C6 | C7 | C8 | H4 | 1.3° | 0.1° |
| C7 | C6 | C15 | H9 | 63.8° | 59.8° |
| C7 | C6 | C15 | H10 | 176.2° | 60.2° |
| C7 | C6 | C15 | H11 | 56.2° | 179.9° |
| N5 | C6 | C7 | C8 | 14.5° | 0.2° |
| C6 | N5 | C4 | O3 | 1.0° | 0.6° |
| C6 | N5 | C4 | N14 | 180.0° | 179.4° |
| N5 | C6 | C2 | H2 | 145.1° | 166.6° |
| N5 | C6 | C2 | H3 | 95.3° | 72.8° |
| N5 | C6 | C15 | H9 | 56.6° | 179.7° |
| N5 | C6 | C15 | H10 | 63.3° | 59.8° |
| N5 | C6 | C15 | H11 | 176.7° | 60.2° |
| C7 | C8 | C9 | C10 | 5.3° | 0.1° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | N16 | 177.6° | 180.0° |
| O3 | C4 | N5 | N14 | 179.0° | 179.9° |
| C4 | O3 | C1 | H1 | 64.4° | 73.7° |
| O3 | C4 | N14 | H7 | 0.0° | 0.0° |
| O3 | C4 | N14 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | N16 | 172.4° | 180.0° |
| C10 | C9 | N16 | C17 | 9.5° | 35.1° |
| C10 | C9 | C8 | H4 | 174.8° | 180.0° |
| C9 | C10 | C11 | H6 | 177.7° | 180.0° |
| C10 | C9 | N16 | H12 | 170.5° | 144.9° |
| N5 | C4 | N14 | H7 | 179.1° | 179.9° |
| N5 | C4 | N14 | H8 | 1.0° | 0.0° |
| C4 | N14 | H7 | H8 | 180.0° | 180.0° |
| C8 | C9 | N16 | C17 | 163.3° | 144.9° |
| C8 | C9 | C10 | H5 | 175.6° | 180.0° |
| C8 | C9 | N16 | H12 | 16.7° | 35.2° |
| C9 | N16 | C17 | O19 | 2.6° | 4.6° |
| C9 | N16 | C17 | H12 | 180.0° | 179.9° |
| C9 | N16 | C17 | C18 | 173.5° | 175.4° |
| N16 | C9 | C8 | H4 | 2.4° | 0.1° |
| N16 | C9 | C10 | H5 | 3.3° | 0.0° |
| O19 | C17 | N16 | C18 | 176.1° | 180.0° |
| O19 | C17 | C18 | C24 | 15.7° | 0.0° |
| O19 | C17 | C18 | N20 | 168.9° | 179.7° |
| O19 | C17 | N16 | H12 | 177.4° | 175.3° |
| N16 | C17 | C18 | C24 | 160.5° | 180.0° |
| N16 | C17 | C18 | N20 | 14.9° | 0.3° |
| C17 | C18 | C24 | N20 | 175.2° | 179.7° |
| C17 | C18 | C24 | C23 | 176.3° | 179.8° |
| C17 | C18 | N20 | C21 | 177.7° | 180.0° |
| C18 | C17 | N16 | H12 | 6.5° | 4.6° |
| C17 | C18 | C24 | H15 | 3.7° | 0.0° |
| C18 | C24 | C23 | H15 | 180.0° | 179.7° |
| C24 | C18 | N20 | C21 | 2.5° | 0.2° |
| C18 | C24 | C23 | C22 | 0.4° | 0.5° |
| C18 | C24 | C23 | H14 | 179.7° | 179.7° |
| N20 | C18 | C24 | C23 | 1.1° | 0.5° |
| C18 | N20 | C21 | C22 | 2.2° | 0.0° |
| C18 | N20 | C21 | H13 | 177.8° | 180.0° |
| N20 | C18 | C24 | H15 | 178.9° | 179.8° |
| C24 | C23 | C22 | H14 | 180.0° | 179.8° |
| C24 | C23 | C22 | C21 | 0.5° | 0.2° |
| C24 | C23 | C22 | C25 | 178.1° | 179.8° |
| N20 | C21 | C22 | C23 | 0.7° | 0.1° |
| N20 | C21 | C22 | H13 | 180.0° | 180.0° |
| N20 | C21 | C22 | C25 | 179.4° | 180.0° |
| C23 | C22 | C21 | C25 | 178.7° | 180.0° |
| C23 | C22 | C25 | N26 | 170.3° | 6.4° |
| C23 | C22 | C21 | H13 | 179.3° | 180.0° |
| C22 | C23 | C24 | H15 | 179.7° | 179.8° |
| C21 | C22 | C25 | N26 | 11.0° | 173.6° |
| C21 | C22 | C23 | H14 | 179.5° | 180.0° |
| C25 | C22 | C21 | H13 | 0.6° | 0.0° |
| C25 | C22 | C23 | H14 | 1.8° | 0.0° |
| H1 | C1 | C2 | H2 | 49.8° | 61.1° |
| H1 | C1 | C2 | H3 | 169.3° | 178.3° |
| H5 | C10 | C11 | H6 | 2.3° | 0.0° |
| H9 | C15 | H10 | H11 | 120.0° | 120.0° |
| H14 | C23 | C24 | H15 | 0.3° | 0.0° |
