X6B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | N01 | sing | 1.31Å | 1.39Å | Aromatic |
| N01 | C08 | doub | 1.30Å | 1.32Å | Aromatic |
| C08 | N02 | sing | 1.38Å | 1.31Å | |
| N02 | C09 | sing | 1.40Å | 1.31Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| C10 | N03 | sing | 1.35Å | 1.40Å | |
| N03 | C16 | sing | 1.40Å | 1.38Å | |
| N03 | HN03 | sing | 0.97Å | 1.00Å | |
| N04 | C07 | sing | 1.39Å | 1.27Å | |
| N04 | HN04 | sing | 0.97Å | 1.00Å | |
| N04 | HN0A | sing | 0.97Å | 1.00Å | |
| S27 | N05 | sing | 1.66Å | 1.68Å | |
| N05 | HN05 | sing | 0.97Å | 1.00Å | |
| N05 | HN0B | sing | 0.97Å | 1.00Å | |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C06 | sing | 1.41Å | 1.38Å | |
| C06 | S26 | sing | 1.76Å | 1.73Å | Aromatic |
| C08 | S26 | sing | 1.71Å | 1.73Å | Aromatic |
| C09 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C09 | C15 | sing | 1.39Å | 1.45Å | Aromatic |
| O22 | C10 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | S27 | sing | 1.76Å | 1.77Å | |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | C16 | doub | 1.39Å | 1.44Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| F25 | C20 | sing | 1.35Å | 1.33Å | |
| C21 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| O23 | S27 | doub | 1.42Å | 1.43Å | |
| S27 | O24 | doub | 1.42Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | N01 | C08 | 110.3° | 117.3° |
| N01 | C07 | N04 | 121.1° | 123.2° |
| N01 | C07 | C06 | 115.8° | 113.7° |
| N01 | C08 | N02 | 119.5° | 124.7° |
| N01 | C08 | S26 | 115.2° | 110.7° |
| C08 | N02 | C09 | 129.0° | 120.0° |
| C08 | N02 | HN02 | 115.5° | 120.0° |
| N02 | C08 | S26 | 125.3° | 124.6° |
| C09 | N02 | HN02 | 115.5° | 120.0° |
| N02 | C09 | C11 | 116.9° | 120.1° |
| N02 | C09 | C15 | 124.4° | 120.1° |
| C10 | N03 | C16 | 127.1° | 119.9° |
| C10 | N03 | HN03 | 116.4° | 120.0° |
| N03 | C10 | C06 | 117.6° | 120.0° |
| N03 | C10 | O22 | 121.4° | 120.0° |
| C16 | N03 | HN03 | 116.5° | 120.0° |
| N03 | C16 | C21 | 122.3° | 120.1° |
| N03 | C16 | C17 | 118.4° | 120.0° |
| C07 | N04 | HN04 | 109.5° | 120.0° |
| C07 | N04 | HN0A | 109.5° | 120.0° |
| N04 | C07 | C06 | 123.1° | 123.1° |
| HN04 | N04 | HN0A | 109.5° | 120.0° |
| S27 | N05 | HN05 | 109.5° | 119.9° |
| S27 | N05 | HN0B | 109.5° | 120.0° |
| N05 | S27 | C13 | 110.3° | 107.2° |
| N05 | S27 | O23 | 109.0° | 106.4° |
| N05 | S27 | O24 | 111.4° | 106.4° |
| HN05 | N05 | HN0B | 109.5° | 120.1° |
| C07 | C06 | C10 | 127.2° | 126.1° |
| C07 | C06 | S26 | 108.9° | 107.7° |
| C10 | C06 | S26 | 123.8° | 126.2° |
| C06 | C10 | O22 | 120.9° | 120.0° |
| C06 | S26 | C08 | 89.8° | 90.6° |
| C11 | C09 | C15 | 118.7° | 119.8° |
| C09 | C11 | C12 | 120.8° | 119.9° |
| C09 | C11 | H11 | 119.6° | 120.0° |
| C09 | C15 | C14 | 120.3° | 119.9° |
| C09 | C15 | H15 | 119.9° | 120.0° |
| C12 | C11 | H11 | 119.6° | 120.1° |
| C11 | C12 | C13 | 120.0° | 120.1° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C13 | C12 | H12 | 120.0° | 119.9° |
| C12 | C13 | C14 | 120.6° | 120.1° |
| C12 | C13 | S27 | 119.4° | 120.0° |
| C14 | C13 | S27 | 120.0° | 119.9° |
| C13 | C14 | C15 | 119.7° | 120.1° |
| C13 | C14 | H14 | 120.2° | 119.9° |
| C13 | S27 | O23 | 107.5° | 106.3° |
| C13 | S27 | O24 | 108.9° | 106.4° |
| C15 | C14 | H14 | 120.2° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.1° |
| C21 | C16 | C17 | 119.3° | 119.9° |
| C16 | C21 | C20 | 120.4° | 119.9° |
| C16 | C21 | H21 | 119.8° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C16 | C17 | H17 | 119.8° | 120.0° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.1° |
| C17 | C18 | H18 | 120.1° | 119.9° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.1° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C20 | C19 | H19 | 119.9° | 119.9° |
| C19 | C20 | F25 | 120.2° | 120.0° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| F25 | C20 | C21 | 119.8° | 120.0° |
| C20 | C21 | H21 | 119.8° | 120.0° |
| O23 | S27 | O24 | 109.7° | 123.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | N01 | C08 | N02 | 179.6° | 180.0° |
| N01 | C07 | N04 | C06 | 180.0° | 179.9° |
| N01 | C07 | N04 | HN04 | 0.0° | 0.1° |
| N01 | C07 | N04 | HN0A | 120.0° | 179.9° |
| N01 | C07 | C06 | C10 | 179.9° | 180.0° |
| N01 | C07 | C06 | S26 | 0.1° | 0.0° |
| C07 | N01 | C08 | S26 | 0.1° | 0.0° |
| N01 | C08 | N02 | S26 | 179.7° | 180.0° |
| N01 | C08 | N02 | C09 | 154.8° | 6.2° |
| N01 | C08 | N02 | HN02 | 25.2° | 173.8° |
| C08 | N01 | C07 | N04 | 180.0° | 180.0° |
| C08 | N01 | C07 | C06 | 0.0° | 0.0° |
| N01 | C08 | S26 | C06 | 0.1° | 0.0° |
| C08 | N02 | C09 | HN02 | 180.0° | 180.0° |
| N02 | C08 | S26 | C06 | 179.6° | 180.0° |
| C08 | N02 | C09 | C11 | 175.0° | 148.5° |
| C08 | N02 | C09 | C15 | 5.2° | 31.8° |
| C09 | N02 | C08 | S26 | 25.5° | 173.8° |
| N02 | C09 | C11 | C15 | 179.8° | 179.7° |
| N02 | C09 | C11 | C12 | 179.8° | 180.0° |
| N02 | C09 | C11 | H11 | 0.2° | 0.1° |
| N02 | C09 | C15 | C14 | 179.7° | 179.7° |
| N02 | C09 | C15 | H15 | 0.3° | 0.0° |
| HN02 | N02 | C08 | S26 | 154.6° | 6.2° |
| HN02 | N02 | C09 | C11 | 5.1° | 31.5° |
| HN02 | N02 | C09 | C15 | 174.7° | 148.2° |
| C10 | N03 | C16 | HN03 | 180.0° | 180.0° |
| N03 | C10 | C06 | C07 | 179.2° | 180.0° |
| N03 | C10 | C06 | O22 | 179.5° | 180.0° |
| N03 | C10 | C06 | S26 | 1.0° | 0.0° |
| C10 | N03 | C16 | C21 | 30.0° | 34.1° |
| C10 | N03 | C16 | C17 | 150.7° | 146.3° |
| C16 | N03 | C10 | C06 | 179.6° | 174.9° |
| C16 | N03 | C10 | O22 | 0.0° | 5.1° |
| N03 | C16 | C21 | C17 | 179.3° | 179.7° |
| N03 | C16 | C17 | C18 | 179.3° | 180.0° |
| N03 | C16 | C17 | H17 | 0.7° | 0.1° |
| N03 | C16 | C21 | C20 | 179.5° | 179.7° |
| N03 | C16 | C21 | H21 | 0.5° | 0.1° |
| HN03 | N03 | C10 | C06 | 0.4° | 5.1° |
| HN03 | N03 | C10 | O22 | 180.0° | 174.9° |
| HN03 | N03 | C16 | C21 | 150.0° | 146.0° |
| HN03 | N03 | C16 | C17 | 29.3° | 33.7° |
| C07 | N04 | HN04 | HN0A | 120.0° | 180.0° |
| N04 | C07 | C06 | C10 | 0.1° | 0.0° |
| N04 | C07 | C06 | S26 | 179.9° | 180.0° |
| HN04 | N04 | C07 | C06 | 180.0° | 180.0° |
| HN0A | N04 | C07 | C06 | 60.0° | 0.0° |
| S27 | N05 | HN05 | HN0B | 120.0° | 179.9° |
| N05 | S27 | C13 | C12 | 141.2° | 90.0° |
| N05 | S27 | C13 | C14 | 39.1° | 90.1° |
| N05 | S27 | C13 | O23 | 118.7° | 113.5° |
| N05 | S27 | C13 | O24 | 122.5° | 113.6° |
| N05 | S27 | O23 | O24 | 122.2° | 123.0° |
| HN05 | N05 | S27 | C13 | 180.0° | 150.0° |
| HN05 | N05 | S27 | O23 | 62.3° | 96.5° |
| HN05 | N05 | S27 | O24 | 58.9° | 36.4° |
| HN0B | N05 | S27 | C13 | 60.0° | 29.9° |
| HN0B | N05 | S27 | O23 | 57.8° | 83.5° |
| HN0B | N05 | S27 | O24 | 178.9° | 143.5° |
| C07 | C06 | C10 | S26 | 179.8° | 180.0° |
| C07 | C06 | S26 | C08 | 0.1° | 0.0° |
| C07 | C06 | C10 | O22 | 0.4° | 0.0° |
| C10 | C06 | S26 | C08 | 180.0° | 180.0° |
| S26 | C06 | C10 | O22 | 179.5° | 180.0° |
| C09 | C11 | C12 | H11 | 180.0° | 179.9° |
| C09 | C11 | C12 | C13 | 0.1° | 0.1° |
| C09 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C09 | C15 | C14 | 0.1° | 0.6° |
| C11 | C09 | C15 | H15 | 179.9° | 179.7° |
| C15 | C09 | C11 | C12 | 0.0° | 0.3° |
| C15 | C09 | C11 | H11 | 179.9° | 179.8° |
| C09 | C15 | C14 | C13 | 0.0° | 0.6° |
| C09 | C15 | C14 | H15 | 180.0° | 179.7° |
| C09 | C15 | C14 | H14 | 180.0° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C11 | C12 | C13 | S27 | 179.5° | 180.0° |
| H11 | C11 | C12 | C13 | 179.9° | 179.9° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| C12 | C13 | C14 | S27 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C13 | C14 | H14 | 179.8° | 179.9° |
| C12 | C13 | S27 | O23 | 100.1° | 23.5° |
| C12 | C13 | S27 | O24 | 18.7° | 156.4° |
| H12 | C12 | C13 | C14 | 179.7° | 180.0° |
| H12 | C12 | C13 | S27 | 0.5° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | H15 | 180.0° | 179.7° |
| C14 | C13 | S27 | O23 | 79.6° | 156.4° |
| C14 | C13 | S27 | O24 | 161.6° | 23.5° |
| S27 | C13 | C14 | C15 | 179.5° | 179.7° |
| S27 | C13 | C14 | H14 | 0.5° | 0.0° |
| C13 | S27 | O23 | O24 | 118.3° | 122.9° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| C21 | C16 | C17 | C18 | 0.0° | 0.3° |
| C21 | C16 | C17 | H17 | 180.0° | 179.7° |
| C16 | C21 | C20 | C19 | 0.3° | 0.7° |
| C16 | C21 | C20 | F25 | 179.8° | 179.7° |
| C16 | C21 | C20 | H21 | 180.0° | 179.6° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| C17 | C16 | C21 | C20 | 0.2° | 0.6° |
| C17 | C16 | C21 | H21 | 179.8° | 179.8° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| H17 | C17 | C18 | C19 | 179.9° | 180.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | F25 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| H18 | C18 | C19 | C20 | 179.9° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| C19 | C20 | F25 | C21 | 179.8° | 179.7° |
| C19 | C20 | C21 | H21 | 179.7° | 179.7° |
| H19 | C19 | C20 | F25 | 0.0° | 0.0° |
| H19 | C19 | C20 | C21 | 179.8° | 179.7° |
| F25 | C20 | C21 | H21 | 0.2° | 0.1° |
