NHJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N01 | sing | 1.39Å | 1.31Å | |
| N01 | C12 | sing | 1.39Å | 1.30Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N02 | C13 | doub | 1.33Å | 1.37Å | Aromatic |
| N02 | C12 | sing | 1.32Å | 1.36Å | Aromatic |
| C12 | N03 | doub | 1.33Å | 1.36Å | Aromatic |
| N03 | C15 | sing | 1.33Å | 1.37Å | Aromatic |
| C16 | N04 | sing | 1.40Å | 1.29Å | |
| N04 | C13 | sing | 1.39Å | 1.29Å | |
| N04 | HN04 | sing | 0.97Å | 1.00Å | |
| N05 | C23 | sing | 1.35Å | 1.37Å | |
| N05 | HN05 | sing | 0.97Å | 1.00Å | |
| N05 | HN0A | sing | 0.97Å | 1.00Å | |
| C07 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C08 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C23 | C08 | sing | 1.48Å | 1.38Å | |
| C08 | C09 | doub | 1.40Å | 1.42Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.39Å | 1.44Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.38Å | 1.44Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C22 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| F26 | C22 | sing | 1.40Å | 1.40Å | |
| C22 | F27 | sing | 1.40Å | 1.40Å | |
| C22 | F25 | sing | 1.40Å | 1.41Å | |
| O24 | C23 | doub | 1.22Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N01 | C12 | 128.9° | 120.0° |
| C11 | N01 | HN01 | 115.6° | 120.0° |
| N01 | C11 | C06 | 117.5° | 119.9° |
| N01 | C11 | C10 | 124.2° | 119.9° |
| C12 | N01 | HN01 | 115.6° | 120.0° |
| N01 | C12 | N02 | 119.8° | 119.2° |
| N01 | C12 | N03 | 116.0° | 119.2° |
| C13 | N02 | C12 | 117.2° | 120.6° |
| N02 | C13 | N04 | 117.9° | 120.5° |
| N02 | C13 | C14 | 123.4° | 119.0° |
| N02 | C12 | N03 | 124.2° | 121.6° |
| C12 | N03 | C15 | 116.4° | 120.9° |
| N03 | C15 | C14 | 124.1° | 119.3° |
| N03 | C15 | H15 | 117.9° | 120.3° |
| C16 | N04 | C13 | 125.8° | 120.0° |
| C16 | N04 | HN04 | 117.1° | 120.0° |
| N04 | C16 | C17 | 121.4° | 120.1° |
| N04 | C16 | C21 | 118.7° | 120.1° |
| C13 | N04 | HN04 | 117.1° | 120.0° |
| N04 | C13 | C14 | 118.7° | 120.5° |
| C23 | N05 | HN05 | 120.0° | 120.1° |
| C23 | N05 | HN0A | 120.0° | 120.0° |
| N05 | C23 | C08 | 120.3° | 120.0° |
| N05 | C23 | O24 | 118.8° | 120.0° |
| HN05 | N05 | HN0A | 120.0° | 119.9° |
| C07 | C06 | C11 | 121.2° | 120.1° |
| C07 | C06 | H06 | 119.4° | 120.0° |
| C06 | C07 | C08 | 120.6° | 119.9° |
| C06 | C07 | H07 | 119.7° | 120.0° |
| C11 | C06 | H06 | 119.4° | 119.9° |
| C06 | C11 | C10 | 118.3° | 120.1° |
| C08 | C07 | H07 | 119.7° | 120.1° |
| C07 | C08 | C23 | 120.6° | 120.0° |
| C07 | C08 | C09 | 118.9° | 119.9° |
| C23 | C08 | C09 | 120.5° | 120.1° |
| C08 | C23 | O24 | 120.9° | 120.0° |
| C08 | C09 | C10 | 120.3° | 119.9° |
| C08 | C09 | H09 | 119.8° | 120.1° |
| C10 | C09 | H09 | 119.8° | 120.0° |
| C09 | C10 | C11 | 120.6° | 120.1° |
| C09 | C10 | H10 | 119.7° | 120.0° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C13 | C14 | C15 | 114.7° | 118.5° |
| C13 | C14 | H14 | 122.7° | 120.8° |
| C15 | C14 | H14 | 122.6° | 120.8° |
| C14 | C15 | H15 | 117.9° | 120.4° |
| C17 | C16 | C21 | 119.8° | 119.8° |
| C16 | C17 | C18 | 120.0° | 119.9° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C16 | C21 | C20 | 120.9° | 119.9° |
| C16 | C21 | H21 | 119.6° | 120.1° |
| C18 | C17 | H17 | 120.0° | 120.1° |
| C17 | C18 | C19 | 119.8° | 120.1° |
| C17 | C18 | H18 | 120.1° | 119.9° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C18 | C19 | C20 | 119.7° | 120.2° |
| C18 | C19 | H19 | 120.1° | 119.9° |
| C20 | C19 | H19 | 120.2° | 119.9° |
| C19 | C20 | C22 | 122.3° | 120.0° |
| C19 | C20 | C21 | 119.8° | 120.1° |
| C22 | C20 | C21 | 118.0° | 120.0° |
| C20 | C22 | F26 | 110.7° | 109.4° |
| C20 | C22 | F27 | 109.7° | 109.5° |
| C20 | C22 | F25 | 108.8° | 109.5° |
| C20 | C21 | H21 | 119.6° | 120.0° |
| F26 | C22 | F27 | 109.5° | 109.5° |
| F26 | C22 | F25 | 108.5° | 109.5° |
| F27 | C22 | F25 | 109.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | N01 | C12 | HN01 | 180.0° | 179.7° |
| C11 | N01 | C12 | N02 | 1.4° | 174.8° |
| C11 | N01 | C12 | N03 | 178.8° | 5.3° |
| N01 | C11 | C06 | C07 | 179.2° | 179.7° |
| N01 | C11 | C06 | C10 | 179.2° | 179.8° |
| N01 | C11 | C06 | H06 | 0.8° | 0.0° |
| N01 | C11 | C10 | C09 | 179.2° | 179.7° |
| N01 | C11 | C10 | H10 | 0.8° | 0.3° |
| N01 | C12 | N02 | C13 | 179.9° | 179.9° |
| N01 | C12 | N02 | N03 | 179.8° | 179.9° |
| N01 | C12 | N03 | C15 | 179.9° | 180.0° |
| C12 | N01 | C11 | C06 | 155.7° | 33.6° |
| C12 | N01 | C11 | C10 | 25.2° | 146.1° |
| HN01 | N01 | C12 | N02 | 178.6° | 4.8° |
| HN01 | N01 | C12 | N03 | 1.2° | 175.0° |
| HN01 | N01 | C11 | C06 | 24.3° | 146.0° |
| HN01 | N01 | C11 | C10 | 154.8° | 34.2° |
| C13 | N02 | C12 | N03 | 0.1° | 0.0° |
| N02 | C13 | N04 | C16 | 73.7° | 5.8° |
| N02 | C13 | N04 | C14 | 179.1° | 180.0° |
| N02 | C13 | N04 | HN04 | 106.4° | 174.2° |
| N02 | C13 | C14 | C15 | 0.1° | 0.1° |
| N02 | C13 | C14 | H14 | 179.9° | 180.0° |
| N02 | C12 | N03 | C15 | 0.1° | 0.1° |
| C12 | N02 | C13 | N04 | 179.1° | 180.0° |
| C12 | N02 | C13 | C14 | 0.1° | 0.0° |
| C12 | N03 | C15 | C14 | 0.1° | 0.1° |
| C12 | N03 | C15 | H15 | 179.9° | 180.0° |
| N03 | C15 | C14 | C13 | 0.1° | 0.0° |
| N03 | C15 | C14 | H15 | 180.0° | 179.9° |
| N03 | C15 | C14 | H14 | 179.9° | 179.9° |
| C16 | N04 | C13 | HN04 | 180.0° | 180.0° |
| C16 | N04 | C13 | C14 | 107.3° | 174.2° |
| N04 | C16 | C17 | C21 | 179.1° | 179.7° |
| N04 | C16 | C17 | C18 | 179.3° | 180.0° |
| N04 | C16 | C17 | H17 | 0.7° | 0.1° |
| N04 | C16 | C21 | C20 | 179.2° | 179.8° |
| N04 | C16 | C21 | H21 | 0.8° | 0.0° |
| N04 | C13 | C14 | C15 | 179.1° | 180.0° |
| N04 | C13 | C14 | H14 | 0.9° | 0.0° |
| C13 | N04 | C16 | C17 | 91.4° | 32.9° |
| C13 | N04 | C16 | C21 | 89.5° | 147.5° |
| HN04 | N04 | C13 | C14 | 72.7° | 5.8° |
| HN04 | N04 | C16 | C17 | 88.6° | 147.2° |
| HN04 | N04 | C16 | C21 | 90.5° | 32.5° |
| C23 | N05 | HN05 | HN0A | 179.9° | 180.0° |
| N05 | C23 | C08 | C07 | 172.7° | 180.0° |
| N05 | C23 | C08 | O24 | 178.8° | 180.0° |
| N05 | C23 | C08 | C09 | 7.6° | 0.0° |
| HN05 | N05 | C23 | C08 | 178.8° | 0.0° |
| HN05 | N05 | C23 | O24 | 0.0° | 180.0° |
| HN0A | N05 | C23 | C08 | 1.1° | 180.0° |
| HN0A | N05 | C23 | O24 | 180.0° | 0.0° |
| C07 | C06 | C11 | H06 | 180.0° | 179.7° |
| C06 | C07 | C08 | H07 | 180.0° | 179.9° |
| C06 | C07 | C08 | C23 | 179.6° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.1° |
| C07 | C06 | C11 | C10 | 0.0° | 0.1° |
| C11 | C06 | C07 | C08 | 0.0° | 0.1° |
| C11 | C06 | C07 | H07 | 180.0° | 180.0° |
| C06 | C11 | C10 | C09 | 0.1° | 0.0° |
| C06 | C11 | C10 | H10 | 179.9° | 180.0° |
| H06 | C06 | C07 | C08 | 180.0° | 179.7° |
| H06 | C06 | C07 | H07 | 0.0° | 0.3° |
| H06 | C06 | C11 | C10 | 180.0° | 179.7° |
| C07 | C08 | C23 | C09 | 179.7° | 180.0° |
| C07 | C08 | C09 | C10 | 0.2° | 0.0° |
| C07 | C08 | C09 | H09 | 179.8° | 180.0° |
| C07 | C08 | C23 | O24 | 8.5° | 0.0° |
| H07 | C07 | C08 | C23 | 0.4° | 0.0° |
| H07 | C07 | C08 | C09 | 179.9° | 180.0° |
| C23 | C08 | C09 | C10 | 179.5° | 180.0° |
| C23 | C08 | C09 | H09 | 0.5° | 0.0° |
| C08 | C09 | C10 | H09 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C08 | C09 | C10 | H10 | 179.8° | 180.0° |
| C09 | C08 | C23 | O24 | 171.2° | 180.0° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| H09 | C09 | C10 | C11 | 179.8° | 180.0° |
| H09 | C09 | C10 | H10 | 0.2° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | H15 | 179.9° | 179.9° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C16 | C17 | C18 | H18 | 179.8° | 179.9° |
| C17 | C16 | C21 | C20 | 0.1° | 0.5° |
| C17 | C16 | C21 | H21 | 179.9° | 179.7° |
| C21 | C16 | C17 | C18 | 0.2° | 0.3° |
| C21 | C16 | C17 | H17 | 179.8° | 179.8° |
| C16 | C21 | C20 | C19 | 0.1° | 0.5° |
| C16 | C21 | C20 | C22 | 179.6° | 179.7° |
| C16 | C21 | C20 | H21 | 180.0° | 179.8° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| H17 | C17 | C18 | C19 | 179.8° | 180.0° |
| H17 | C17 | C18 | H18 | 0.2° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C22 | 179.5° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.2° |
| H18 | C18 | C19 | C20 | 180.0° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| C19 | C20 | C22 | C21 | 179.7° | 179.8° |
| C19 | C20 | C21 | H21 | 179.9° | 179.7° |
| C19 | C20 | C22 | F26 | 19.6° | 120.0° |
| C19 | C20 | C22 | F27 | 101.4° | 0.0° |
| C19 | C20 | C22 | F25 | 138.8° | 120.0° |
| H19 | C19 | C20 | C22 | 0.4° | 0.0° |
| H19 | C19 | C20 | C21 | 179.9° | 179.8° |
| C22 | C20 | C21 | H21 | 0.4° | 0.0° |
| C20 | C22 | F26 | F27 | 121.1° | 120.0° |
| C20 | C22 | F26 | F25 | 119.4° | 120.0° |
| C20 | C22 | F27 | F25 | 119.3° | 120.0° |
| C21 | C20 | C22 | F26 | 160.1° | 60.3° |
| C21 | C20 | C22 | F27 | 79.0° | 179.8° |
| C21 | C20 | C22 | F25 | 40.9° | 59.7° |
| F26 | C22 | F27 | F25 | 118.9° | 120.0° |
