X42
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | N01 | sing | 1.31Å | 1.38Å | Aromatic |
| N01 | C07 | doub | 1.30Å | 1.31Å | Aromatic |
| C07 | N02 | sing | 1.38Å | 1.29Å | |
| N02 | C08 | sing | 1.40Å | 1.29Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N03 | C06 | sing | 1.39Å | 1.27Å | |
| N03 | HN03 | sing | 0.97Å | 1.00Å | |
| N03 | HN0A | sing | 0.97Å | 1.00Å | |
| S26 | N04 | sing | 1.66Å | 1.69Å | |
| N04 | HN04 | sing | 0.97Å | 1.00Å | |
| N04 | HN0B | sing | 0.97Å | 1.00Å | |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C05 | sing | 1.41Å | 1.40Å | |
| C05 | S25 | sing | 1.76Å | 1.72Å | Aromatic |
| C07 | S25 | sing | 1.71Å | 1.73Å | Aromatic |
| C08 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C08 | C20 | sing | 1.39Å | 1.44Å | Aromatic |
| O21 | C09 | doub | 1.22Å | 1.23Å | |
| C09 | C10 | sing | 1.48Å | 1.40Å | |
| C10 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | F24 | sing | 1.35Å | 1.33Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | S26 | sing | 1.76Å | 1.76Å | |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| O22 | S26 | doub | 1.42Å | 1.44Å | |
| S26 | O23 | doub | 1.42Å | 1.45Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | N01 | C07 | 110.1° | 117.3° |
| N01 | C06 | N03 | 121.0° | 123.2° |
| N01 | C06 | C05 | 116.1° | 113.6° |
| N01 | C07 | N02 | 119.4° | 124.6° |
| N01 | C07 | S25 | 115.3° | 110.8° |
| C07 | N02 | C08 | 129.8° | 120.0° |
| C07 | N02 | HN02 | 115.1° | 120.0° |
| N02 | C07 | S25 | 125.2° | 124.6° |
| C08 | N02 | HN02 | 115.1° | 120.0° |
| N02 | C08 | C16 | 116.7° | 120.1° |
| N02 | C08 | C20 | 124.0° | 120.1° |
| C06 | N03 | HN03 | 109.5° | 120.0° |
| C06 | N03 | HN0A | 109.4° | 120.0° |
| N03 | C06 | C05 | 122.9° | 123.2° |
| HN03 | N03 | HN0A | 109.5° | 120.0° |
| S26 | N04 | HN04 | 109.5° | 120.0° |
| S26 | N04 | HN0B | 109.5° | 120.0° |
| N04 | S26 | C18 | 111.2° | 107.2° |
| N04 | S26 | O22 | 108.3° | 106.4° |
| N04 | S26 | O23 | 110.9° | 106.4° |
| HN04 | N04 | HN0B | 109.4° | 120.0° |
| C06 | C05 | C09 | 126.0° | 126.2° |
| C06 | C05 | S25 | 108.3° | 107.7° |
| C09 | C05 | S25 | 125.8° | 126.2° |
| C05 | C09 | O21 | 119.2° | 120.0° |
| C05 | C09 | C10 | 121.7° | 120.0° |
| C05 | S25 | C07 | 90.3° | 90.5° |
| C16 | C08 | C20 | 119.3° | 119.8° |
| C08 | C16 | C17 | 120.2° | 120.0° |
| C08 | C16 | H16 | 119.9° | 120.0° |
| C08 | C20 | C19 | 120.3° | 120.0° |
| C08 | C20 | H20 | 119.8° | 120.0° |
| O21 | C09 | C10 | 119.0° | 120.0° |
| C09 | C10 | C15 | 119.9° | 120.1° |
| C09 | C10 | C11 | 121.3° | 120.1° |
| C15 | C10 | C11 | 118.7° | 119.7° |
| C10 | C15 | C14 | 120.1° | 119.8° |
| C10 | C15 | H15 | 119.9° | 120.1° |
| C10 | C11 | C12 | 120.4° | 119.9° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.1° |
| C11 | C12 | H12 | 119.9° | 119.9° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.3° |
| C12 | C13 | H13 | 119.9° | 119.9° |
| C14 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | C15 | 120.4° | 120.1° |
| C13 | C14 | F24 | 119.6° | 120.0° |
| C15 | C14 | F24 | 120.1° | 119.9° |
| C14 | C15 | H15 | 120.0° | 120.1° |
| C17 | C16 | H16 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.6° | 120.0° |
| C16 | C17 | H17 | 120.2° | 120.0° |
| C18 | C17 | H17 | 120.2° | 119.9° |
| C17 | C18 | C19 | 120.8° | 120.1° |
| C17 | C18 | S26 | 119.6° | 119.9° |
| C19 | C18 | S26 | 119.6° | 119.9° |
| C18 | C19 | C20 | 119.7° | 120.1° |
| C18 | C19 | H19 | 120.1° | 120.0° |
| C18 | S26 | O22 | 107.4° | 106.4° |
| C18 | S26 | O23 | 109.6° | 106.4° |
| C20 | C19 | H19 | 120.1° | 119.9° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| O22 | S26 | O23 | 109.3° | 123.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | N01 | C07 | N02 | 179.0° | 180.0° |
| N01 | C06 | N03 | C05 | 180.0° | 180.0° |
| N01 | C06 | N03 | HN03 | 0.0° | 0.0° |
| N01 | C06 | N03 | HN0A | 120.0° | 180.0° |
| N01 | C06 | C05 | C09 | 180.0° | 180.0° |
| N01 | C06 | C05 | S25 | 0.1° | 0.1° |
| C06 | N01 | C07 | S25 | 0.3° | 0.0° |
| N01 | C07 | N02 | S25 | 179.2° | 180.0° |
| N01 | C07 | N02 | C08 | 154.2° | 2.8° |
| N01 | C07 | N02 | HN02 | 25.7° | 177.3° |
| C07 | N01 | C06 | N03 | 179.9° | 180.0° |
| C07 | N01 | C06 | C05 | 0.1° | 0.0° |
| N01 | C07 | S25 | C05 | 0.3° | 0.0° |
| C07 | N02 | C08 | HN02 | 180.0° | 180.0° |
| N02 | C07 | S25 | C05 | 179.0° | 180.0° |
| C07 | N02 | C08 | C16 | 178.7° | 149.1° |
| C07 | N02 | C08 | C20 | 1.9° | 31.2° |
| C08 | N02 | C07 | S25 | 26.6° | 177.2° |
| N02 | C08 | C16 | C20 | 179.4° | 179.7° |
| N02 | C08 | C16 | C17 | 179.0° | 180.0° |
| N02 | C08 | C16 | H16 | 1.0° | 0.1° |
| N02 | C08 | C20 | C19 | 179.0° | 179.8° |
| N02 | C08 | C20 | H20 | 1.0° | 0.1° |
| HN02 | N02 | C07 | S25 | 153.4° | 2.7° |
| HN02 | N02 | C08 | C16 | 1.3° | 30.9° |
| HN02 | N02 | C08 | C20 | 178.1° | 148.8° |
| C06 | N03 | HN03 | HN0A | 120.0° | 180.0° |
| N03 | C06 | C05 | C09 | 0.0° | 0.1° |
| N03 | C06 | C05 | S25 | 179.9° | 180.0° |
| HN03 | N03 | C06 | C05 | 180.0° | 179.9° |
| HN0A | N03 | C06 | C05 | 60.1° | 0.1° |
| S26 | N04 | HN04 | HN0B | 120.0° | 180.0° |
| N04 | S26 | C18 | C17 | 148.5° | 90.0° |
| N04 | S26 | C18 | C19 | 32.7° | 90.0° |
| N04 | S26 | C18 | O22 | 118.3° | 113.5° |
| N04 | S26 | C18 | O23 | 123.0° | 113.6° |
| N04 | S26 | O22 | O23 | 120.9° | 123.1° |
| HN04 | N04 | S26 | C18 | 180.0° | 150.0° |
| HN04 | N04 | S26 | O22 | 62.2° | 96.4° |
| HN04 | N04 | S26 | O23 | 57.7° | 36.5° |
| HN0B | N04 | S26 | C18 | 60.0° | 30.0° |
| HN0B | N04 | S26 | O22 | 57.8° | 83.5° |
| HN0B | N04 | S26 | O23 | 177.7° | 143.5° |
| C06 | C05 | C09 | S25 | 179.9° | 179.9° |
| C06 | C05 | S25 | C07 | 0.2° | 0.0° |
| C06 | C05 | C09 | O21 | 6.4° | 7.7° |
| C06 | C05 | C09 | C10 | 173.8° | 172.3° |
| C09 | C05 | S25 | C07 | 179.9° | 180.0° |
| C05 | C09 | O21 | C10 | 179.8° | 180.0° |
| C05 | C09 | C10 | C15 | 130.8° | 27.0° |
| C05 | C09 | C10 | C11 | 49.4° | 153.2° |
| S25 | C05 | C09 | O21 | 173.8° | 172.4° |
| S25 | C05 | C09 | C10 | 6.0° | 7.6° |
| C08 | C16 | C17 | H16 | 180.0° | 179.9° |
| C08 | C16 | C17 | C18 | 0.1° | 0.0° |
| C08 | C16 | C17 | H17 | 179.9° | 179.9° |
| C16 | C08 | C20 | C19 | 0.4° | 0.6° |
| C16 | C08 | C20 | H20 | 179.6° | 179.7° |
| C20 | C08 | C16 | C17 | 0.5° | 0.3° |
| C20 | C08 | C16 | H16 | 179.5° | 179.8° |
| C08 | C20 | C19 | C18 | 0.0° | 0.5° |
| C08 | C20 | C19 | H20 | 180.0° | 179.7° |
| C08 | C20 | C19 | H19 | 180.0° | 179.7° |
| O21 | C09 | C10 | C15 | 49.0° | 153.0° |
| O21 | C09 | C10 | C11 | 130.8° | 26.8° |
| C09 | C10 | C15 | C11 | 179.8° | 179.8° |
| C09 | C10 | C11 | C12 | 179.8° | 180.0° |
| C09 | C10 | C11 | H11 | 0.2° | 0.0° |
| C09 | C10 | C15 | C14 | 179.9° | 179.7° |
| C09 | C10 | C15 | H15 | 0.1° | 0.0° |
| C15 | C10 | C11 | C12 | 0.3° | 0.2° |
| C15 | C10 | C11 | H11 | 179.7° | 179.7° |
| C10 | C15 | C14 | C13 | 0.0° | 0.6° |
| C10 | C15 | C14 | H15 | 180.0° | 179.7° |
| C10 | C15 | C14 | F24 | 179.8° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C15 | C14 | 0.2° | 0.5° |
| C11 | C10 | C15 | H15 | 179.8° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.4° |
| C12 | C13 | C14 | F24 | 179.9° | 180.0° |
| H12 | C12 | C13 | C14 | 179.8° | 179.9° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| C13 | C14 | C15 | F24 | 179.8° | 179.6° |
| C13 | C14 | C15 | H15 | 179.9° | 179.7° |
| H13 | C13 | C14 | C15 | 179.7° | 179.7° |
| H13 | C13 | C14 | F24 | 0.1° | 0.0° |
| F24 | C14 | C15 | H15 | 0.2° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | S26 | 178.4° | 180.0° |
| H16 | C16 | C17 | C18 | 179.9° | 179.9° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| C17 | C18 | C19 | S26 | 178.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.2° |
| C17 | C18 | C19 | H19 | 179.6° | 180.0° |
| C17 | C18 | S26 | O22 | 93.2° | 23.6° |
| C17 | C18 | S26 | O23 | 25.5° | 156.5° |
| H17 | C17 | C18 | C19 | 179.6° | 180.0° |
| H17 | C17 | C18 | S26 | 1.6° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | H20 | 180.0° | 179.8° |
| C19 | C18 | S26 | O22 | 85.6° | 156.5° |
| C19 | C18 | S26 | O23 | 155.7° | 23.6° |
| S26 | C18 | C19 | C20 | 178.4° | 179.7° |
| S26 | C18 | C19 | H19 | 1.6° | 0.1° |
| C18 | S26 | O22 | O23 | 118.9° | 122.9° |
| H19 | C19 | C20 | H20 | 0.0° | 0.0° |
