HJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F26 | C24 | sing | 1.40Å | 1.37Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | O11 | sing | 1.43Å | 1.46Å | |
| C24 | F25 | sing | 1.40Å | 1.39Å | |
| C24 | C23 | sing | 1.53Å | 1.49Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| N09 | C08 | sing | 1.39Å | 1.35Å | |
| C14 | O15 | sing | 1.43Å | 1.43Å | |
| O15 | C16 | sing | 1.36Å | 1.39Å | |
| C23 | C27 | sing | 1.51Å | 1.59Å | |
| C21 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| O11 | C10 | sing | 1.36Å | 1.39Å | |
| C08 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C08 | N07 | sing | 1.33Å | 1.33Å | Aromatic |
| O29 | C27 | doub | 1.21Å | 1.25Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
| N07 | C05 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | O28 | sing | 1.34Å | 1.24Å | |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | N04 | doub | 1.33Å | 1.35Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.51Å | |
| C05 | N04 | sing | 1.32Å | 1.33Å | Aromatic |
| C05 | N06 | sing | 1.39Å | 1.35Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| N06 | H20 | sing | 0.97Å | 1.00Å | |
| N06 | H21 | sing | 0.97Å | 1.00Å | |
| N09 | H22 | sing | 0.97Å | 1.00Å | |
| N09 | H23 | sing | 0.97Å | 1.00Å | |
| O28 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F26 | C24 | F25 | 107.8° | 109.5° |
| F26 | C24 | C23 | 110.8° | 109.4° |
| F26 | C24 | H7 | 110.3° | 109.5° |
| C12 | C13 | C14 | 113.4° | 109.5° |
| C13 | C12 | O11 | 105.9° | 109.5° |
| C12 | C13 | H1 | 108.5° | 109.5° |
| C12 | C13 | H2 | 108.5° | 109.4° |
| C13 | C12 | H13 | 110.4° | 109.5° |
| C13 | C12 | H14 | 110.3° | 109.5° |
| C13 | C14 | O15 | 106.1° | 109.4° |
| C14 | C13 | H1 | 108.5° | 109.5° |
| C14 | C13 | H2 | 108.5° | 109.5° |
| C13 | C14 | H15 | 110.3° | 109.5° |
| C13 | C14 | H16 | 110.3° | 109.5° |
| C12 | O11 | C10 | 115.0° | 117.0° |
| O11 | C12 | H13 | 110.4° | 109.4° |
| O11 | C12 | H14 | 110.4° | 109.5° |
| F25 | C24 | C23 | 109.3° | 109.4° |
| F25 | C24 | H7 | 110.1° | 109.5° |
| C24 | C23 | C22 | 110.8° | 109.5° |
| C24 | C23 | C27 | 111.9° | 109.5° |
| C23 | C24 | H7 | 108.7° | 109.5° |
| C24 | C23 | H19 | 108.3° | 109.5° |
| C23 | C22 | C21 | 109.6° | 109.5° |
| C22 | C23 | C27 | 110.8° | 109.5° |
| C23 | C22 | H5 | 109.4° | 109.5° |
| C23 | C22 | H6 | 109.4° | 109.5° |
| C22 | C23 | H19 | 107.7° | 109.5° |
| C22 | C21 | C16 | 120.7° | 120.0° |
| C22 | C21 | C20 | 120.8° | 120.0° |
| C21 | C22 | H5 | 109.4° | 109.4° |
| C21 | C22 | H6 | 109.5° | 109.5° |
| N09 | C08 | C10 | 120.2° | 120.5° |
| N09 | C08 | N07 | 118.1° | 120.6° |
| C08 | N09 | H22 | 109.5° | 120.1° |
| C08 | N09 | H23 | 109.5° | 120.0° |
| C14 | O15 | C16 | 118.6° | 116.9° |
| O15 | C14 | H15 | 110.3° | 109.5° |
| O15 | C14 | H16 | 110.3° | 109.5° |
| O15 | C16 | C21 | 117.4° | 120.0° |
| O15 | C16 | C17 | 122.0° | 120.1° |
| C23 | C27 | O29 | 112.5° | 120.0° |
| C23 | C27 | O28 | 116.8° | 120.0° |
| C27 | C23 | H19 | 107.1° | 109.4° |
| C16 | C21 | C20 | 118.5° | 120.0° |
| C21 | C16 | C17 | 120.6° | 119.9° |
| C21 | C20 | C19 | 121.3° | 120.0° |
| C21 | C20 | H4 | 119.4° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | H3 | 119.9° | 120.0° |
| O11 | C10 | C08 | 119.4° | 120.8° |
| O11 | C10 | C03 | 123.1° | 120.8° |
| C10 | C08 | N07 | 121.7° | 119.0° |
| C08 | C10 | C03 | 117.5° | 118.4° |
| C08 | N07 | C05 | 117.1° | 120.7° |
| O29 | C27 | O28 | 130.7° | 120.0° |
| C20 | C19 | C18 | 119.5° | 120.2° |
| C19 | C20 | H4 | 119.3° | 120.0° |
| C20 | C19 | H18 | 120.3° | 119.9° |
| C10 | C03 | N04 | 120.1° | 119.2° |
| C10 | C03 | C02 | 122.4° | 120.4° |
| N07 | C05 | N04 | 124.5° | 121.8° |
| N07 | C05 | N06 | 116.8° | 119.1° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C18 | C17 | H3 | 119.9° | 120.0° |
| C17 | C18 | H17 | 120.0° | 119.9° |
| C27 | O28 | H24 | 109.5° | 117.0° |
| C19 | C18 | H17 | 120.0° | 120.1° |
| C18 | C19 | H18 | 120.3° | 119.9° |
| N04 | C03 | C02 | 117.5° | 120.4° |
| C03 | N04 | C05 | 119.0° | 121.0° |
| C03 | C02 | C01 | 109.2° | 109.5° |
| C03 | C02 | H11 | 109.5° | 109.5° |
| C03 | C02 | H12 | 109.5° | 109.5° |
| N04 | C05 | N06 | 118.7° | 119.1° |
| C05 | N06 | H20 | 109.5° | 120.0° |
| C05 | N06 | H21 | 109.5° | 120.0° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.4° | 109.5° |
| C01 | C02 | H11 | 109.5° | 109.5° |
| C01 | C02 | H12 | 109.5° | 109.4° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H11 | C02 | H12 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H20 | N06 | H21 | 109.4° | 120.0° |
| H22 | N09 | H23 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F26 | C24 | F25 | C23 | 120.4° | 120.0° |
| F26 | C24 | F25 | H7 | 120.3° | 120.1° |
| F26 | C24 | C23 | H7 | 121.3° | 120.0° |
| F26 | C24 | C23 | C22 | 66.5° | 175.0° |
| F26 | C24 | C23 | C27 | 169.3° | 65.0° |
| F26 | C24 | C23 | H19 | 51.4° | 55.0° |
| C12 | C13 | C14 | H1 | 120.6° | 120.0° |
| C12 | C13 | C14 | H2 | 120.6° | 120.0° |
| C13 | C12 | O11 | H13 | 119.5° | 120.0° |
| C13 | C12 | O11 | H14 | 119.4° | 120.0° |
| C12 | C13 | C14 | O15 | 68.4° | 180.0° |
| C13 | C12 | O11 | C10 | 176.1° | 180.0° |
| C12 | C13 | H1 | H2 | 118.2° | 120.0° |
| C13 | C12 | H13 | H14 | 121.6° | 120.0° |
| C12 | C13 | C14 | H15 | 172.2° | 60.0° |
| C12 | C13 | C14 | H16 | 51.1° | 60.0° |
| C14 | C13 | C12 | O11 | 61.6° | 180.0° |
| C13 | C14 | O15 | H15 | 119.5° | 120.0° |
| C13 | C14 | O15 | H16 | 119.5° | 120.0° |
| C13 | C14 | O15 | C16 | 169.8° | 180.0° |
| C14 | C13 | H1 | H2 | 118.2° | 120.0° |
| C14 | C13 | C12 | H13 | 179.0° | 60.0° |
| C14 | C13 | C12 | H14 | 57.9° | 60.0° |
| C13 | C14 | H15 | H16 | 121.6° | 120.0° |
| C12 | O11 | C10 | C08 | 89.5° | 90.3° |
| C12 | O11 | C10 | C03 | 92.3° | 90.0° |
| O11 | C12 | C13 | H1 | 177.9° | 60.0° |
| O11 | C12 | C13 | H2 | 59.0° | 60.0° |
| O11 | C12 | H13 | H14 | 121.6° | 119.9° |
| F25 | C24 | C23 | H7 | 120.1° | 120.0° |
| F25 | C24 | C23 | C22 | 175.0° | 65.0° |
| F25 | C24 | C23 | C27 | 50.8° | 55.0° |
| F25 | C24 | C23 | H19 | 67.1° | 175.0° |
| C24 | C23 | C22 | C27 | 124.8° | 120.0° |
| C24 | C23 | C22 | H19 | 118.3° | 120.0° |
| C24 | C23 | C22 | C21 | 165.3° | 65.0° |
| C24 | C23 | C27 | H19 | 118.6° | 120.0° |
| C24 | C23 | C27 | O29 | 52.6° | 120.0° |
| C24 | C23 | C27 | O28 | 126.5° | 60.0° |
| C24 | C23 | C22 | H5 | 74.7° | 55.0° |
| C24 | C23 | C22 | H6 | 45.3° | 175.0° |
| C23 | C22 | C21 | H5 | 120.0° | 120.0° |
| C23 | C22 | C21 | H6 | 120.0° | 120.1° |
| C22 | C23 | C27 | H19 | 117.2° | 120.0° |
| C23 | C22 | C21 | C16 | 82.3° | 85.0° |
| C23 | C22 | C21 | C20 | 96.1° | 95.5° |
| C22 | C23 | C27 | O29 | 71.6° | 0.0° |
| C22 | C23 | C27 | O28 | 109.3° | 180.0° |
| C23 | C22 | H5 | H6 | 119.9° | 120.0° |
| C22 | C23 | C24 | H7 | 54.8° | 55.0° |
| C22 | C21 | C16 | O15 | 1.2° | 0.1° |
| C21 | C22 | C23 | C27 | 69.9° | 175.0° |
| C22 | C21 | C16 | C20 | 178.5° | 179.5° |
| C22 | C21 | C16 | C17 | 179.3° | 180.0° |
| C22 | C21 | C20 | C19 | 179.1° | 179.7° |
| C22 | C21 | C20 | H4 | 0.9° | 0.3° |
| C21 | C22 | H5 | H6 | 120.0° | 120.0° |
| C21 | C22 | C23 | H19 | 47.0° | 55.0° |
| N09 | C08 | C10 | O11 | 1.8° | 0.3° |
| N09 | C08 | C10 | N07 | 178.0° | 180.0° |
| N09 | C08 | C10 | C03 | 179.9° | 180.0° |
| N09 | C08 | N07 | C05 | 179.7° | 180.0° |
| C08 | N09 | H22 | H23 | 120.0° | 180.0° |
| C14 | O15 | C16 | C21 | 168.2° | 180.0° |
| C14 | O15 | C16 | C17 | 11.3° | 0.0° |
| O15 | C14 | C13 | H1 | 52.2° | 60.0° |
| O15 | C14 | C13 | H2 | 171.0° | 60.0° |
| O15 | C14 | H15 | H16 | 121.6° | 120.0° |
| O15 | C16 | C21 | C17 | 179.5° | 179.9° |
| O15 | C16 | C21 | C20 | 179.7° | 179.4° |
| O15 | C16 | C17 | C18 | 179.9° | 180.0° |
| O15 | C16 | C17 | H3 | 0.1° | 0.4° |
| C16 | O15 | C14 | H15 | 50.3° | 60.0° |
| C16 | O15 | C14 | H16 | 70.8° | 60.0° |
| C23 | C27 | O29 | O28 | 179.0° | 180.0° |
| C27 | C23 | C22 | H5 | 50.2° | 65.0° |
| C27 | C23 | C22 | H6 | 170.1° | 55.0° |
| C27 | C23 | C24 | H7 | 69.4° | 175.0° |
| C23 | C27 | O28 | H24 | 178.9° | 180.0° |
| C16 | C21 | C20 | C19 | 0.7° | 0.8° |
| C21 | C16 | C17 | C18 | 0.4° | 0.1° |
| C21 | C16 | C17 | H3 | 179.6° | 179.7° |
| C16 | C21 | C20 | H4 | 179.3° | 179.8° |
| C16 | C21 | C22 | H5 | 157.7° | 155.0° |
| C16 | C21 | C22 | H6 | 37.7° | 35.0° |
| C20 | C21 | C16 | C17 | 0.8° | 0.5° |
| C21 | C20 | C19 | H4 | 180.0° | 179.4° |
| C21 | C20 | C19 | C18 | 0.1° | 0.5° |
| C20 | C21 | C22 | H5 | 23.9° | 24.5° |
| C20 | C21 | C22 | H6 | 143.9° | 144.4° |
| C21 | C20 | C19 | H18 | 179.9° | 180.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.6° |
| C16 | C17 | C18 | C19 | 0.2° | 0.3° |
| C16 | C17 | C18 | H17 | 179.8° | 179.7° |
| O11 | C10 | C08 | C03 | 178.3° | 179.7° |
| O11 | C10 | C08 | N07 | 179.8° | 179.8° |
| O11 | C10 | C03 | N04 | 179.5° | 179.7° |
| O11 | C10 | C03 | C02 | 0.9° | 0.3° |
| C10 | O11 | C12 | H13 | 56.6° | 60.0° |
| C10 | O11 | C12 | H14 | 64.5° | 60.0° |
| C10 | C08 | N07 | C05 | 1.7° | 0.0° |
| C08 | C10 | C03 | N04 | 1.3° | 0.0° |
| C08 | C10 | C03 | C02 | 179.1° | 180.0° |
| C10 | C08 | N09 | H22 | 178.0° | 0.0° |
| C10 | C08 | N09 | H23 | 62.0° | 180.0° |
| N07 | C08 | C10 | C03 | 2.0° | 0.0° |
| C08 | N07 | C05 | N04 | 0.8° | 0.0° |
| C08 | N07 | C05 | N06 | 180.0° | 180.0° |
| N07 | C08 | N09 | H22 | 0.0° | 180.0° |
| N07 | C08 | N09 | H23 | 120.0° | 0.0° |
| O29 | C27 | C23 | H19 | 171.2° | 120.0° |
| O29 | C27 | O28 | H24 | 0.0° | 0.1° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C20 | C19 | C18 | H18 | 180.0° | 179.5° |
| C20 | C19 | C18 | H17 | 179.7° | 180.0° |
| C10 | C03 | N04 | C02 | 179.6° | 180.0° |
| C10 | C03 | N04 | C05 | 0.4° | 0.0° |
| C10 | C03 | C02 | C01 | 119.8° | 90.0° |
| C10 | C03 | C02 | H11 | 0.1° | 30.0° |
| C10 | C03 | C02 | H12 | 120.3° | 150.0° |
| N07 | C05 | N04 | C03 | 0.1° | 0.0° |
| N07 | C05 | N04 | N06 | 179.2° | 180.0° |
| N07 | C05 | N06 | H20 | 0.0° | 180.0° |
| N07 | C05 | N06 | H21 | 120.0° | 0.0° |
| C17 | C18 | C19 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | H18 | 179.7° | 179.5° |
| O28 | C27 | C23 | H19 | 7.9° | 60.0° |
| C19 | C18 | C17 | H3 | 179.8° | 180.0° |
| C18 | C19 | C20 | H4 | 179.9° | 179.9° |
| C03 | N04 | C05 | N06 | 179.3° | 180.0° |
| N04 | C03 | C02 | C01 | 59.8° | 90.0° |
| N04 | C03 | C02 | H11 | 179.8° | 150.0° |
| N04 | C03 | C02 | H12 | 60.1° | 30.0° |
| C02 | C03 | N04 | C05 | 180.0° | 180.0° |
| C03 | C02 | C01 | H11 | 119.9° | 120.1° |
| C03 | C02 | C01 | H12 | 119.9° | 120.0° |
| C03 | C02 | C01 | H8 | 180.0° | 180.0° |
| C03 | C02 | C01 | H9 | 60.0° | 60.0° |
| C03 | C02 | C01 | H10 | 60.0° | 59.9° |
| C03 | C02 | H11 | H12 | 120.2° | 120.1° |
| N04 | C05 | N06 | H20 | 179.2° | 0.0° |
| N04 | C05 | N06 | H21 | 59.3° | 180.0° |
| C05 | N06 | H20 | H21 | 120.0° | 180.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C01 | C02 | H11 | H12 | 120.1° | 119.9° |
| H1 | C13 | C12 | H13 | 58.4° | 60.0° |
| H1 | C13 | C12 | H14 | 62.7° | NaN° |
| H1 | C13 | C14 | H15 | 67.3° | 180.0° |
| H1 | C13 | C14 | H16 | 171.7° | 60.0° |
| H2 | C13 | C12 | H13 | 60.5° | 180.0° |
| H2 | C13 | C12 | H14 | 178.5° | 60.0° |
| H2 | C13 | C14 | H15 | 51.6° | 60.0° |
| H2 | C13 | C14 | H16 | 69.5° | 180.0° |
| H3 | C17 | C18 | H17 | 0.2° | 0.1° |
| H4 | C20 | C19 | H18 | 0.1° | 0.6° |
| H5 | C22 | C23 | H19 | 167.0° | 175.0° |
| H6 | C22 | C23 | H19 | 73.0° | 65.0° |
| H7 | C24 | C23 | H19 | 172.8° | 65.0° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H8 | C01 | C02 | H11 | 60.1° | 60.0° |
| H8 | C01 | C02 | H12 | 60.1° | 60.0° |
| H9 | C01 | C02 | H11 | 180.0° | 60.0° |
| H9 | C01 | C02 | H12 | 59.9° | 180.0° |
| H10 | C01 | C02 | H11 | 60.0° | NaN° |
| H10 | C01 | C02 | H12 | 179.9° | 60.0° |
| H17 | C18 | C19 | H18 | 0.3° | 0.5° |
