X44
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | N01 | sing | 1.31Å | 1.38Å | Aromatic |
| N01 | C08 | doub | 1.30Å | 1.30Å | Aromatic |
| C08 | N02 | sing | 1.38Å | 1.30Å | |
| N02 | C09 | sing | 1.40Å | 1.29Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N03 | C07 | sing | 1.39Å | 1.28Å | |
| N03 | HN03 | sing | 0.97Å | 1.00Å | |
| N03 | HN0A | sing | 0.97Å | 1.00Å | |
| S28 | N04 | sing | 1.66Å | 1.68Å | |
| N04 | HN04 | sing | 0.97Å | 1.00Å | |
| N04 | HN0B | sing | 0.97Å | 1.00Å | |
| N05 | S29 | sing | 1.66Å | 1.69Å | |
| N05 | HN05 | sing | 0.97Å | 1.00Å | |
| N05 | HN0C | sing | 0.97Å | 1.00Å | |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C06 | sing | 1.41Å | 1.40Å | |
| C06 | S27 | sing | 1.76Å | 1.72Å | Aromatic |
| C08 | S27 | sing | 1.71Å | 1.74Å | Aromatic |
| C09 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C09 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| O22 | C10 | doub | 1.22Å | 1.22Å | |
| C10 | C11 | sing | 1.48Å | 1.38Å | |
| C11 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C21 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | S28 | sing | 1.76Å | 1.75Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | S29 | sing | 1.76Å | 1.79Å | |
| C21 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| O23 | S28 | doub | 1.42Å | 1.44Å | |
| S28 | O24 | doub | 1.42Å | 1.45Å | |
| S29 | O25 | doub | 1.42Å | 1.45Å | |
| S29 | O26 | doub | 1.42Å | 1.44Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | N01 | C08 | 110.4° | 117.3° |
| N01 | C07 | N03 | 121.3° | 123.1° |
| N01 | C07 | C06 | 116.0° | 113.6° |
| N01 | C08 | N02 | 119.1° | 124.6° |
| N01 | C08 | S27 | 115.2° | 110.8° |
| C08 | N02 | C09 | 129.8° | 120.0° |
| C08 | N02 | HN02 | 115.1° | 120.0° |
| N02 | C08 | S27 | 125.7° | 124.6° |
| C09 | N02 | HN02 | 115.1° | 120.0° |
| N02 | C09 | C12 | 117.1° | 120.1° |
| N02 | C09 | C16 | 123.8° | 120.0° |
| C07 | N03 | HN03 | 109.5° | 120.1° |
| C07 | N03 | HN0A | 109.5° | 119.9° |
| N03 | C07 | C06 | 122.7° | 123.2° |
| HN03 | N03 | HN0A | 109.4° | 120.0° |
| S28 | N04 | HN04 | 109.5° | 120.0° |
| S28 | N04 | HN0B | 109.5° | 120.0° |
| N04 | S28 | C14 | 110.7° | 107.2° |
| N04 | S28 | O23 | 108.4° | 106.4° |
| N04 | S28 | O24 | 111.3° | 106.4° |
| HN04 | N04 | HN0B | 109.5° | 120.0° |
| S29 | N05 | HN05 | 109.5° | 120.0° |
| S29 | N05 | HN0C | 109.4° | 119.9° |
| N05 | S29 | C19 | 108.9° | 107.2° |
| N05 | S29 | O25 | 109.4° | 106.4° |
| N05 | S29 | O26 | 110.0° | 106.4° |
| HN05 | N05 | HN0C | 109.5° | 120.0° |
| C07 | C06 | C10 | 125.5° | 126.1° |
| C07 | C06 | S27 | 108.6° | 107.7° |
| C10 | C06 | S27 | 125.8° | 126.2° |
| C06 | C10 | O22 | 119.7° | 120.0° |
| C06 | C10 | C11 | 121.5° | 120.0° |
| C06 | S27 | C08 | 89.8° | 90.5° |
| C12 | C09 | C16 | 119.1° | 119.9° |
| C09 | C12 | C13 | 120.3° | 119.9° |
| C09 | C12 | H12 | 119.9° | 120.1° |
| C09 | C16 | C15 | 120.4° | 119.9° |
| C09 | C16 | H16 | 119.8° | 120.1° |
| O22 | C10 | C11 | 118.8° | 120.0° |
| C10 | C11 | C17 | 119.6° | 120.1° |
| C10 | C11 | C21 | 121.0° | 120.1° |
| C17 | C11 | C21 | 119.4° | 119.8° |
| C11 | C17 | C18 | 119.9° | 119.8° |
| C11 | C17 | H17 | 120.1° | 120.1° |
| C11 | C21 | C20 | 120.4° | 119.8° |
| C11 | C21 | H21 | 119.8° | 120.1° |
| C13 | C12 | H12 | 119.8° | 120.1° |
| C12 | C13 | C14 | 119.5° | 120.1° |
| C12 | C13 | H13 | 120.3° | 120.0° |
| C14 | C13 | H13 | 120.3° | 119.9° |
| C13 | C14 | C15 | 120.7° | 120.1° |
| C13 | C14 | S28 | 119.7° | 119.9° |
| C15 | C14 | S28 | 119.6° | 119.9° |
| C14 | C15 | C16 | 120.1° | 120.1° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C14 | S28 | O23 | 106.9° | 106.4° |
| C14 | S28 | O24 | 109.5° | 106.4° |
| C16 | C15 | H15 | 120.0° | 119.9° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.3° | 120.1° |
| C17 | C18 | H18 | 119.8° | 119.9° |
| C19 | C18 | H18 | 119.9° | 119.9° |
| C18 | C19 | C20 | 120.6° | 120.3° |
| C18 | C19 | S29 | 119.5° | 119.8° |
| C20 | C19 | S29 | 119.9° | 119.9° |
| C19 | C20 | C21 | 119.4° | 120.2° |
| C19 | C20 | H20 | 120.3° | 119.9° |
| C19 | S29 | O25 | 107.9° | 106.4° |
| C19 | S29 | O26 | 109.7° | 106.4° |
| C21 | C20 | H20 | 120.3° | 119.9° |
| C20 | C21 | H21 | 119.8° | 120.1° |
| O23 | S28 | O24 | 110.0° | 123.2° |
| O25 | S29 | O26 | 110.9° | 123.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | N01 | C08 | N02 | 179.1° | 180.0° |
| N01 | C07 | N03 | C06 | 179.7° | 180.0° |
| N01 | C07 | N03 | HN03 | 0.0° | 0.1° |
| N01 | C07 | N03 | HN0A | 120.0° | 180.0° |
| N01 | C07 | C06 | C10 | 179.4° | 179.9° |
| N01 | C07 | C06 | S27 | 0.3° | 0.0° |
| C07 | N01 | C08 | S27 | 0.2° | 0.1° |
| N01 | C08 | N02 | S27 | 179.2° | 180.0° |
| N01 | C08 | N02 | C09 | 148.4° | 2.6° |
| N01 | C08 | N02 | HN02 | 31.6° | 177.3° |
| C08 | N01 | C07 | N03 | 179.9° | 180.0° |
| C08 | N01 | C07 | C06 | 0.4° | 0.1° |
| N01 | C08 | S27 | C06 | 0.0° | 0.1° |
| C08 | N02 | C09 | HN02 | 180.0° | 179.9° |
| N02 | C08 | S27 | C06 | 179.2° | 180.0° |
| C08 | N02 | C09 | C12 | 176.1° | 149.1° |
| C08 | N02 | C09 | C16 | 3.8° | 31.2° |
| C09 | N02 | C08 | S27 | 32.3° | 177.4° |
| N02 | C09 | C12 | C16 | 179.9° | 179.7° |
| N02 | C09 | C12 | C13 | 179.6° | 180.0° |
| N02 | C09 | C12 | H12 | 0.4° | 0.0° |
| N02 | C09 | C16 | C15 | 179.5° | 179.7° |
| N02 | C09 | C16 | H16 | 0.5° | 0.0° |
| HN02 | N02 | C08 | S27 | 147.6° | 2.7° |
| HN02 | N02 | C09 | C12 | 3.9° | 30.8° |
| HN02 | N02 | C09 | C16 | 176.2° | 148.9° |
| C07 | N03 | HN03 | HN0A | 120.0° | 180.0° |
| N03 | C07 | C06 | C10 | 0.4° | 0.0° |
| N03 | C07 | C06 | S27 | 179.9° | 180.0° |
| HN03 | N03 | C07 | C06 | 179.7° | 180.0° |
| HN0A | N03 | C07 | C06 | 60.3° | 0.0° |
| S28 | N04 | HN04 | HN0B | 120.0° | 180.0° |
| N04 | S28 | C14 | C13 | 151.2° | 90.0° |
| N04 | S28 | C14 | C15 | 29.8° | 90.0° |
| N04 | S28 | C14 | O23 | 117.9° | 113.5° |
| N04 | S28 | C14 | O24 | 123.0° | 113.5° |
| N04 | S28 | O23 | O24 | 121.9° | 122.9° |
| HN04 | N04 | S28 | C14 | 180.0° | 150.0° |
| HN04 | N04 | S28 | O23 | 63.1° | 96.5° |
| HN04 | N04 | S28 | O24 | 58.0° | 36.5° |
| HN0B | N04 | S28 | C14 | 60.0° | 30.0° |
| HN0B | N04 | S28 | O23 | 57.0° | 83.5° |
| HN0B | N04 | S28 | O24 | 178.0° | 143.5° |
| S29 | N05 | HN05 | HN0C | 120.0° | 180.0° |
| N05 | S29 | C19 | C18 | 95.3° | 90.0° |
| N05 | S29 | C19 | C20 | 84.5° | 90.0° |
| N05 | S29 | C19 | O25 | 118.6° | 113.5° |
| N05 | S29 | C19 | O26 | 120.4° | 113.5° |
| N05 | S29 | O25 | O26 | 121.5° | 123.0° |
| HN05 | N05 | S29 | C19 | 180.0° | 0.0° |
| HN05 | N05 | S29 | O25 | 62.3° | 113.5° |
| HN05 | N05 | S29 | O26 | 59.7° | 113.5° |
| HN0C | N05 | S29 | C19 | 60.0° | 180.0° |
| HN0C | N05 | S29 | O25 | 177.7° | 66.5° |
| HN0C | N05 | S29 | O26 | 60.2° | 66.5° |
| C07 | C06 | C10 | S27 | 179.7° | 179.9° |
| C07 | C06 | S27 | C08 | 0.2° | 0.0° |
| C07 | C06 | C10 | O22 | 4.4° | 7.7° |
| C07 | C06 | C10 | C11 | 174.4° | 172.4° |
| C10 | C06 | S27 | C08 | 179.5° | 179.9° |
| C06 | C10 | O22 | C11 | 178.8° | 179.9° |
| C06 | C10 | C11 | C17 | 130.4° | 152.9° |
| C06 | C10 | C11 | C21 | 49.6° | 27.4° |
| S27 | C06 | C10 | O22 | 175.9° | 172.4° |
| S27 | C06 | C10 | C11 | 5.3° | 7.5° |
| C09 | C12 | C13 | H12 | 180.0° | 180.0° |
| C09 | C12 | C13 | C14 | 0.1° | 0.0° |
| C09 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C09 | C16 | C15 | 0.4° | 0.6° |
| C12 | C09 | C16 | H16 | 179.6° | 179.7° |
| C16 | C09 | C12 | C13 | 0.3° | 0.3° |
| C16 | C09 | C12 | H12 | 179.7° | 179.7° |
| C09 | C16 | C15 | C14 | 0.2° | 0.6° |
| C09 | C16 | C15 | H16 | 180.0° | 179.7° |
| C09 | C16 | C15 | H15 | 179.8° | 179.7° |
| O22 | C10 | C11 | C17 | 50.8° | 27.1° |
| O22 | C10 | C11 | C21 | 129.1° | 152.7° |
| C10 | C11 | C17 | C21 | 179.9° | 179.7° |
| C10 | C11 | C17 | C18 | 179.9° | 180.0° |
| C10 | C11 | C17 | H17 | 0.1° | 0.0° |
| C10 | C11 | C21 | C20 | 179.8° | 179.7° |
| C10 | C11 | C21 | H21 | 0.2° | 0.0° |
| C11 | C17 | C18 | H17 | 180.0° | 180.0° |
| C11 | C17 | C18 | C19 | 0.1° | 0.0° |
| C11 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C11 | C21 | C20 | 0.3° | 0.5° |
| C17 | C11 | C21 | H21 | 179.7° | 179.8° |
| C21 | C11 | C17 | C18 | 0.1° | 0.2° |
| C21 | C11 | C17 | H17 | 179.9° | 179.8° |
| C11 | C21 | C20 | C19 | 0.2° | 0.6° |
| C11 | C21 | C20 | H21 | 180.0° | 179.7° |
| C11 | C21 | C20 | H20 | 179.7° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | S28 | 178.9° | 179.9° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| C13 | C14 | C15 | S28 | 179.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.3° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C13 | C14 | S28 | O23 | 91.0° | 23.5° |
| C13 | C14 | S28 | O24 | 28.1° | 156.5° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C14 | S28 | 1.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 179.8° | 179.7° |
| C15 | C14 | S28 | O23 | 88.1° | 156.4° |
| C15 | C14 | S28 | O24 | 152.8° | 23.5° |
| S28 | C14 | C15 | C16 | 178.9° | 179.8° |
| S28 | C14 | C15 | H15 | 1.1° | 0.1° |
| C14 | S28 | O23 | O24 | 118.8° | 123.0° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | S29 | 180.0° | 180.0° |
| H17 | C17 | C18 | C19 | 179.9° | 180.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| C18 | C19 | C20 | S29 | 179.8° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.3° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| C18 | C19 | S29 | O25 | 23.3° | 23.5° |
| C18 | C19 | S29 | O26 | 144.3° | 156.5° |
| H18 | C18 | C19 | C20 | 179.8° | 180.0° |
| H18 | C18 | C19 | S29 | 0.0° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | H21 | 179.8° | 179.7° |
| C20 | C19 | S29 | O25 | 156.9° | 156.4° |
| C20 | C19 | S29 | O26 | 35.9° | 23.5° |
| S29 | C19 | C20 | C21 | 179.8° | 179.7° |
| S29 | C19 | C20 | H20 | 0.2° | 0.0° |
| C19 | S29 | O25 | O26 | 120.2° | 122.9° |
| H20 | C20 | C21 | H21 | 0.3° | 0.0° |
