1HG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F30 | C27 | sing | 1.40Å | 1.35Å | |
| F28 | C27 | sing | 1.40Å | 1.38Å | |
| F13 | C12 | sing | 1.35Å | 1.33Å | |
| F31 | C2 | sing | 1.40Å | 1.39Å | |
| C27 | F29 | sing | 1.40Å | 1.39Å | |
| C27 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.54Å | 1.52Å | |
| C2 | C6 | sing | 1.53Å | 1.54Å | |
| C15 | C6 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | O3 | sing | 1.43Å | 1.44Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | N5 | sing | 1.46Å | 1.47Å | |
| C7 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| O3 | C4 | sing | 1.35Å | 1.31Å | |
| C10 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| N5 | C4 | doub | 1.29Å | 1.31Å | |
| C4 | N14 | sing | 1.37Å | 1.36Å | |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | N16 | sing | 1.40Å | 1.39Å | |
| O19 | C17 | doub | 1.22Å | 1.22Å | |
| N16 | C17 | sing | 1.35Å | 1.34Å | |
| C17 | C18 | sing | 1.48Å | 1.47Å | |
| C18 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | N20 | sing | 1.33Å | 1.34Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| N20 | C21 | doub | 1.31Å | 1.31Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.43Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C25 | sing | 1.43Å | 1.44Å | |
| C25 | N26 | trip | 1.14Å | 1.15Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| N14 | H6 | sing | 0.97Å | 1.00Å | |
| N14 | H7 | sing | 0.97Å | 1.00Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| N16 | H11 | sing | 0.97Å | 1.00Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F30 | C27 | F28 | 103.9° | 109.5° |
| F30 | C27 | F29 | 108.9° | 109.5° |
| F30 | C27 | C1 | 110.0° | 109.5° |
| F28 | C27 | F29 | 112.0° | 109.5° |
| F28 | C27 | C1 | 113.8° | 109.5° |
| F13 | C12 | C11 | 117.4° | 120.0° |
| F13 | C12 | C7 | 118.9° | 119.9° |
| F31 | C2 | C1 | 106.9° | 109.7° |
| F31 | C2 | C6 | 109.9° | 109.7° |
| F31 | C2 | H2 | 111.7° | 109.7° |
| F29 | C27 | C1 | 108.1° | 109.4° |
| C27 | C1 | C2 | 108.2° | 109.8° |
| C27 | C1 | O3 | 106.2° | 109.8° |
| C27 | C1 | H1 | 111.1° | 109.8° |
| C1 | C2 | C6 | 108.8° | 108.1° |
| C2 | C1 | O3 | 107.1° | 108.0° |
| C2 | C1 | H1 | 111.3° | 109.7° |
| C1 | C2 | H2 | 109.8° | 109.8° |
| C2 | C6 | C15 | 105.8° | 109.4° |
| C2 | C6 | C7 | 106.6° | 109.4° |
| C2 | C6 | N5 | 110.4° | 109.8° |
| C6 | C2 | H2 | 109.7° | 109.8° |
| C15 | C6 | C7 | 113.3° | 109.4° |
| C15 | C6 | N5 | 108.7° | 109.4° |
| C6 | C15 | H8 | 109.5° | 109.5° |
| C6 | C15 | H9 | 109.5° | 109.4° |
| C6 | C15 | H10 | 109.5° | 109.4° |
| C11 | C12 | C7 | 123.5° | 120.1° |
| C12 | C11 | C10 | 118.7° | 120.0° |
| C12 | C11 | H5 | 120.7° | 119.9° |
| C12 | C7 | C6 | 121.4° | 120.0° |
| C12 | C7 | C8 | 118.0° | 120.1° |
| C1 | O3 | C4 | 121.2° | 117.4° |
| O3 | C1 | H1 | 112.7° | 109.8° |
| C11 | C10 | C9 | 117.2° | 120.0° |
| C11 | C10 | H4 | 121.4° | 120.0° |
| C10 | C11 | H5 | 120.6° | 120.0° |
| C7 | C6 | N5 | 111.8° | 109.4° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C6 | N5 | C4 | 119.1° | 123.3° |
| C7 | C8 | C9 | 119.1° | 119.9° |
| C7 | C8 | H3 | 120.5° | 120.1° |
| O3 | C4 | N5 | 125.6° | 123.8° |
| O3 | C4 | N14 | 110.6° | 118.1° |
| C10 | C9 | C8 | 123.3° | 119.9° |
| C10 | C9 | N16 | 120.6° | 120.0° |
| C9 | C10 | H4 | 121.4° | 120.0° |
| N5 | C4 | N14 | 123.7° | 118.1° |
| C4 | N14 | H6 | 120.0° | 120.0° |
| C4 | N14 | H7 | 120.0° | 120.0° |
| C8 | C9 | N16 | 115.9° | 120.1° |
| C9 | C8 | H3 | 120.4° | 120.0° |
| C9 | N16 | C17 | 128.8° | 120.0° |
| C9 | N16 | H11 | 115.6° | 120.0° |
| O19 | C17 | N16 | 122.4° | 120.0° |
| O19 | C17 | C18 | 121.7° | 120.0° |
| N16 | C17 | C18 | 115.7° | 120.0° |
| C17 | N16 | H11 | 115.6° | 120.0° |
| C17 | C18 | C24 | 118.7° | 119.6° |
| C17 | C18 | N20 | 118.9° | 119.5° |
| C24 | C18 | N20 | 122.1° | 120.9° |
| C18 | C24 | C23 | 115.1° | 119.2° |
| C18 | C24 | H14 | 122.4° | 120.4° |
| C18 | N20 | C21 | 124.3° | 121.8° |
| C24 | C23 | C22 | 120.7° | 118.3° |
| C24 | C23 | H13 | 119.7° | 120.9° |
| C23 | C24 | H14 | 122.5° | 120.4° |
| N20 | C21 | C22 | 118.1° | 120.7° |
| N20 | C21 | H12 | 120.9° | 119.6° |
| C23 | C22 | C21 | 119.7° | 119.0° |
| C23 | C22 | C25 | 120.8° | 120.5° |
| C22 | C23 | H13 | 119.7° | 120.8° |
| C21 | C22 | C25 | 119.6° | 120.5° |
| C22 | C21 | H12 | 120.9° | 119.7° |
| C22 | C25 | N26 | 179.5° | 180.0° |
| H6 | N14 | H7 | 120.0° | 120.0° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H10 | 109.4° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F30 | C27 | F28 | F29 | 117.4° | 120.0° |
| F30 | C27 | F28 | C1 | 119.7° | 120.0° |
| F30 | C27 | F29 | C1 | 119.5° | 120.0° |
| F30 | C27 | C1 | C2 | 52.9° | 61.5° |
| F30 | C27 | C1 | O3 | 167.5° | 180.0° |
| F30 | C27 | C1 | H1 | 69.6° | 59.2° |
| F28 | C27 | F29 | C1 | 126.2° | 120.0° |
| F28 | C27 | C1 | C2 | 63.3° | 58.6° |
| F28 | C27 | C1 | O3 | 51.4° | 60.0° |
| F28 | C27 | C1 | H1 | 174.2° | 179.3° |
| F13 | C12 | C11 | C7 | 174.8° | 179.5° |
| F13 | C12 | C11 | C10 | 178.2° | 180.0° |
| F13 | C12 | C7 | C6 | 2.0° | 0.3° |
| F13 | C12 | C7 | C8 | 177.9° | 180.0° |
| F13 | C12 | C11 | H5 | 1.8° | 0.3° |
| F31 | C2 | C1 | C27 | 52.8° | 61.0° |
| F31 | C2 | C1 | C6 | 118.6° | 119.6° |
| F31 | C2 | C1 | H2 | 121.3° | 120.7° |
| F31 | C2 | C6 | H2 | 123.1° | 120.6° |
| F31 | C2 | C6 | C15 | 52.7° | 47.3° |
| F31 | C2 | C1 | O3 | 61.3° | 58.6° |
| F31 | C2 | C6 | C7 | 173.6° | 167.2° |
| F31 | C2 | C6 | N5 | 64.8° | 72.8° |
| F31 | C2 | C1 | H1 | 175.1° | 178.2° |
| F29 | C27 | C1 | C2 | 171.6° | 178.5° |
| F29 | C27 | C1 | O3 | 73.7° | 60.0° |
| F29 | C27 | C1 | H1 | 49.2° | 60.8° |
| C27 | C1 | C2 | O3 | 114.1° | 119.6° |
| C27 | C1 | C2 | H1 | 122.3° | 120.7° |
| C27 | C1 | C2 | C6 | 171.5° | 179.4° |
| C27 | C1 | O3 | H1 | 121.8° | 120.8° |
| C27 | C1 | O3 | C4 | 151.2° | 165.6° |
| C27 | C1 | C2 | H2 | 68.5° | 59.6° |
| C1 | C2 | C6 | H2 | 120.1° | 119.7° |
| C1 | C2 | C6 | C15 | 169.4° | 166.9° |
| C2 | C1 | O3 | H1 | 122.8° | 119.6° |
| C1 | C2 | C6 | C7 | 69.6° | 73.2° |
| C1 | C2 | C6 | N5 | 52.0° | 46.9° |
| C2 | C1 | O3 | C4 | 35.8° | 45.9° |
| C2 | C6 | C15 | C7 | 116.5° | 119.9° |
| C2 | C6 | C15 | N5 | 118.5° | 120.3° |
| C2 | C6 | C7 | C12 | 69.4° | 60.3° |
| C6 | C2 | C1 | O3 | 57.4° | 61.0° |
| C2 | C6 | C7 | N5 | 120.7° | 120.3° |
| C2 | C6 | C7 | C8 | 110.4° | 120.0° |
| C2 | C6 | N5 | C4 | 22.5° | 18.0° |
| C6 | C2 | C1 | H1 | 66.2° | 58.6° |
| C2 | C6 | C15 | H8 | 180.0° | 60.0° |
| C2 | C6 | C15 | H9 | 60.0° | 180.0° |
| C2 | C6 | C15 | H10 | 60.0° | 60.1° |
| C15 | C6 | C7 | C12 | 46.6° | 59.6° |
| C15 | C6 | C7 | N5 | 123.3° | 119.8° |
| C15 | C6 | C7 | C8 | 133.6° | 120.1° |
| C15 | C6 | N5 | C4 | 138.1° | 138.1° |
| C15 | C6 | C2 | H2 | 70.5° | 73.4° |
| C6 | C15 | H8 | H9 | 120.0° | 120.0° |
| C6 | C15 | H8 | H10 | 120.0° | 120.0° |
| C6 | C15 | H9 | H10 | 120.0° | 119.9° |
| C12 | C11 | C10 | H5 | 180.0° | 179.7° |
| C11 | C12 | C7 | C6 | 176.7° | 179.7° |
| C11 | C12 | C7 | C8 | 3.2° | 0.5° |
| C12 | C11 | C10 | C9 | 0.2° | 0.3° |
| C12 | C11 | C10 | H4 | 179.9° | 179.7° |
| C7 | C12 | C11 | C10 | 3.4° | 0.6° |
| C12 | C7 | C6 | C8 | 179.9° | 179.8° |
| C12 | C7 | C6 | N5 | 169.9° | 179.5° |
| C12 | C7 | C8 | C9 | 0.7° | 0.3° |
| C12 | C7 | C8 | H3 | 179.3° | 179.8° |
| C7 | C12 | C11 | H5 | 176.6° | 179.8° |
| C1 | O3 | C4 | N5 | 5.4° | 15.8° |
| C1 | O3 | C4 | N14 | 172.9° | 164.2° |
| O3 | C1 | C2 | H2 | 177.4° | 179.3° |
| C11 | C10 | C9 | H4 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 4.0° | 0.1° |
| C11 | C10 | C9 | N16 | 178.6° | 180.0° |
| C7 | C6 | N5 | C4 | 96.0° | 102.0° |
| C6 | C7 | C8 | C9 | 179.5° | 180.0° |
| C7 | C6 | C2 | H2 | 50.5° | 46.5° |
| C6 | C7 | C8 | H3 | 0.5° | 0.0° |
| C7 | C6 | C15 | H8 | 63.5° | 59.9° |
| C7 | C6 | C15 | H9 | 176.5° | 60.1° |
| C7 | C6 | C15 | H10 | 56.5° | 179.9° |
| N5 | C6 | C7 | C8 | 10.3° | 0.3° |
| C6 | N5 | C4 | O3 | 2.2° | 0.5° |
| C6 | N5 | C4 | N14 | 179.8° | 179.4° |
| N5 | C6 | C2 | H2 | 172.1° | 166.6° |
| N5 | C6 | C15 | H8 | 61.5° | 179.7° |
| N5 | C6 | C15 | H9 | 58.5° | 59.7° |
| N5 | C6 | C15 | H10 | 178.5° | 60.2° |
| C7 | C8 | C9 | C10 | 4.3° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | N16 | 179.1° | 180.0° |
| O3 | C4 | N5 | N14 | 178.1° | 180.0° |
| C4 | O3 | C1 | H1 | 87.0° | 73.6° |
| O3 | C4 | N14 | H6 | 0.0° | 0.0° |
| O3 | C4 | N14 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | N16 | 174.8° | 180.0° |
| C10 | C9 | N16 | C17 | 0.9° | 35.1° |
| C10 | C9 | C8 | H3 | 175.7° | 180.0° |
| C9 | C10 | C11 | H5 | 179.8° | 180.0° |
| C10 | C9 | N16 | H11 | 179.1° | 144.9° |
| N5 | C4 | N14 | H6 | 178.3° | 180.0° |
| N5 | C4 | N14 | H7 | 1.6° | 0.0° |
| C4 | N14 | H6 | H7 | 180.0° | 180.0° |
| C8 | C9 | N16 | C17 | 174.1° | 144.9° |
| C8 | C9 | C10 | H4 | 176.0° | 180.0° |
| C8 | C9 | N16 | H11 | 5.9° | 35.1° |
| C9 | N16 | C17 | O19 | 1.3° | 4.6° |
| C9 | N16 | C17 | H11 | 180.0° | 179.9° |
| C9 | N16 | C17 | C18 | 174.1° | 175.3° |
| N16 | C9 | C8 | H3 | 0.9° | 0.0° |
| N16 | C9 | C10 | H4 | 1.4° | 0.0° |
| O19 | C17 | N16 | C18 | 175.4° | 180.0° |
| O19 | C17 | C18 | C24 | 17.5° | 0.0° |
| O19 | C17 | C18 | N20 | 168.4° | 179.7° |
| O19 | C17 | N16 | H11 | 178.7° | 175.4° |
| N16 | C17 | C18 | C24 | 157.9° | 180.0° |
| N16 | C17 | C18 | N20 | 16.1° | 0.3° |
| C17 | C18 | C24 | N20 | 173.9° | 179.7° |
| C17 | C18 | C24 | C23 | 175.8° | 179.8° |
| C17 | C18 | N20 | C21 | 178.5° | 179.9° |
| C18 | C17 | N16 | H11 | 5.9° | 4.6° |
| C17 | C18 | C24 | H14 | 4.1° | 0.0° |
| C18 | C24 | C23 | H14 | 180.0° | 179.8° |
| C24 | C18 | N20 | C21 | 4.6° | 0.2° |
| C18 | C24 | C23 | C22 | 0.4° | 0.5° |
| C18 | C24 | C23 | H13 | 179.6° | 179.7° |
| N20 | C18 | C24 | C23 | 2.0° | 0.5° |
| C18 | N20 | C21 | C22 | 4.4° | 0.1° |
| C18 | N20 | C21 | H12 | 175.6° | 180.0° |
| N20 | C18 | C24 | H14 | 178.0° | 179.7° |
| C24 | C23 | C22 | H13 | 180.0° | 179.8° |
| C24 | C23 | C22 | C21 | 0.4° | 0.2° |
| C24 | C23 | C22 | C25 | 178.1° | 179.8° |
| N20 | C21 | C22 | C23 | 1.8° | 0.1° |
| N20 | C21 | C22 | H12 | 180.0° | 179.9° |
| N20 | C21 | C22 | C25 | 179.6° | 179.9° |
| C23 | C22 | C21 | C25 | 178.6° | 180.0° |
| C23 | C22 | C25 | N26 | 179.7° | 75.1° |
| C23 | C22 | C21 | H12 | 178.2° | 180.0° |
| C22 | C23 | C24 | H14 | 179.6° | 179.7° |
| C21 | C22 | C25 | N26 | 1.7° | 104.9° |
| C21 | C22 | C23 | H13 | 179.5° | 180.0° |
| C25 | C22 | C21 | H12 | 0.4° | 0.0° |
| C25 | C22 | C23 | H13 | 1.9° | 0.0° |
| H1 | C1 | C2 | H2 | 53.8° | 61.1° |
| H4 | C10 | C11 | H5 | 0.1° | 0.1° |
| H8 | C15 | H9 | H10 | 120.0° | 120.1° |
| H13 | C23 | C24 | H14 | 0.4° | 0.1° |
