20Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | N01 | sing | 1.31Å | 1.39Å | Aromatic |
| N01 | C07 | doub | 1.30Å | 1.31Å | Aromatic |
| C07 | N02 | sing | 1.38Å | 1.31Å | |
| N02 | C08 | sing | 1.40Å | 1.30Å | |
| 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 | |
| S29 | 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 | 1.41Å | |
| C05 | S28 | sing | 1.76Å | 1.73Å | Aromatic |
| C07 | S28 | sing | 1.71Å | 1.74Å | Aromatic |
| C08 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C08 | C20 | sing | 1.39Å | 1.44Å | Aromatic |
| O25 | C09 | doub | 1.22Å | 1.22Å | |
| C09 | C10 | sing | 1.48Å | 1.39Å | |
| C10 | C11 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.44Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.42Å | 1.46Å | Aromatic |
| C13 | C21 | sing | 1.40Å | 1.43Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C14 | C24 | sing | 1.41Å | 1.43Å | Aromatic |
| 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 | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | S29 | sing | 1.76Å | 1.78Å | |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.36Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | doub | 1.36Å | 1.42Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| O26 | S29 | doub | 1.42Å | 1.45Å | |
| S29 | O27 | doub | 1.42Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | N01 | C07 | 110.3° | 117.4° |
| N01 | C06 | N03 | 121.0° | 123.2° |
| N01 | C06 | C05 | 116.1° | 113.5° |
| N01 | C07 | N02 | 119.6° | 124.6° |
| N01 | C07 | S28 | 114.9° | 110.8° |
| C07 | N02 | C08 | 130.4° | 120.0° |
| C07 | N02 | HN02 | 114.8° | 120.0° |
| N02 | C07 | S28 | 125.5° | 124.6° |
| C08 | N02 | HN02 | 114.8° | 120.0° |
| N02 | C08 | C16 | 116.8° | 120.1° |
| N02 | C08 | C20 | 124.5° | 120.1° |
| C06 | N03 | HN03 | 109.5° | 120.0° |
| C06 | N03 | HN0A | 109.5° | 120.0° |
| N03 | C06 | C05 | 122.9° | 123.2° |
| HN03 | N03 | HN0A | 109.5° | 120.0° |
| S29 | N04 | HN04 | 109.5° | 120.0° |
| S29 | N04 | HN0B | 109.5° | 120.0° |
| N04 | S29 | C18 | 110.1° | 107.3° |
| N04 | S29 | O26 | 108.7° | 106.4° |
| N04 | S29 | O27 | 110.1° | 106.4° |
| HN04 | N04 | HN0B | 109.5° | 120.0° |
| C06 | C05 | C09 | 126.4° | 126.1° |
| C06 | C05 | S28 | 108.1° | 107.7° |
| C09 | C05 | S28 | 125.5° | 126.2° |
| C05 | C09 | O25 | 119.7° | 120.0° |
| C05 | C09 | C10 | 121.6° | 120.0° |
| C05 | S28 | C07 | 90.6° | 90.5° |
| C16 | C08 | C20 | 118.6° | 119.9° |
| C08 | C16 | C17 | 120.8° | 119.9° |
| C08 | C16 | H16 | 119.6° | 120.0° |
| C08 | C20 | C19 | 120.4° | 119.9° |
| C08 | C20 | H20 | 119.8° | 120.0° |
| O25 | C09 | C10 | 118.7° | 120.0° |
| C09 | C10 | C11 | 119.6° | 119.8° |
| C09 | C10 | C15 | 121.5° | 119.7° |
| C11 | C10 | C15 | 118.9° | 120.5° |
| C10 | C11 | C12 | 120.6° | 120.9° |
| C10 | C11 | H11 | 119.7° | 119.6° |
| C10 | C15 | C14 | 121.2° | 119.4° |
| C10 | C15 | H15 | 119.4° | 120.3° |
| C12 | C11 | H11 | 119.7° | 119.5° |
| C11 | C12 | C13 | 121.0° | 120.0° |
| C11 | C12 | H12 | 119.5° | 120.0° |
| C13 | C12 | H12 | 119.5° | 120.0° |
| C12 | C13 | C14 | 119.2° | 119.7° |
| C12 | C13 | C21 | 121.7° | 121.0° |
| C14 | C13 | C21 | 119.1° | 119.3° |
| C13 | C14 | C15 | 119.2° | 119.5° |
| C13 | C14 | C24 | 119.2° | 119.4° |
| C13 | C21 | C22 | 120.7° | 119.7° |
| C13 | C21 | H21 | 119.7° | 120.2° |
| C15 | C14 | C24 | 121.6° | 121.1° |
| C14 | C15 | H15 | 119.4° | 120.3° |
| C14 | C24 | C23 | 120.8° | 119.6° |
| C14 | C24 | H24 | 119.6° | 120.2° |
| C17 | C16 | H16 | 119.6° | 120.1° |
| C16 | C17 | C18 | 120.2° | 120.1° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C18 | C17 | H17 | 119.9° | 119.9° |
| C17 | C18 | C19 | 120.1° | 120.1° |
| C17 | C18 | S29 | 119.6° | 120.0° |
| C19 | C18 | S29 | 120.2° | 119.9° |
| C18 | C19 | C20 | 119.9° | 120.1° |
| C18 | C19 | H19 | 120.0° | 119.9° |
| C18 | S29 | O26 | 107.7° | 106.4° |
| C18 | S29 | O27 | 110.2° | 106.4° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| C19 | C20 | H20 | 119.8° | 120.1° |
| C22 | C21 | H21 | 119.6° | 120.1° |
| C21 | C22 | C23 | 120.1° | 121.0° |
| C21 | C22 | H22 | 120.0° | 119.5° |
| C23 | C22 | H22 | 119.9° | 119.5° |
| C22 | C23 | C24 | 120.1° | 121.0° |
| C22 | C23 | H23 | 119.9° | 119.5° |
| C24 | C23 | H23 | 119.9° | 119.5° |
| C23 | C24 | H24 | 119.6° | 120.2° |
| O26 | S29 | O27 | 109.9° | 123.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | N01 | C07 | N02 | 179.3° | 179.9° |
| N01 | C06 | N03 | C05 | 179.9° | 180.0° |
| N01 | C06 | N03 | HN03 | 0.0° | 0.0° |
| N01 | C06 | N03 | HN0A | 120.0° | 180.0° |
| N01 | C06 | C05 | C09 | 179.9° | 180.0° |
| N01 | C06 | C05 | S28 | 0.1° | 0.0° |
| C06 | N01 | C07 | S28 | 0.0° | 0.0° |
| N01 | C07 | N02 | S28 | 179.2° | 179.9° |
| N01 | C07 | N02 | C08 | 151.9° | 2.9° |
| N01 | C07 | N02 | HN02 | 28.1° | 177.2° |
| C07 | N01 | C06 | N03 | 180.0° | 180.0° |
| C07 | N01 | C06 | C05 | 0.0° | 0.0° |
| N01 | C07 | S28 | C05 | 0.0° | 0.0° |
| C07 | N02 | C08 | HN02 | 180.0° | 179.9° |
| N02 | C07 | S28 | C05 | 179.3° | 179.9° |
| C07 | N02 | C08 | C16 | 174.3° | 149.1° |
| C07 | N02 | C08 | C20 | 5.8° | 31.1° |
| C08 | N02 | C07 | S28 | 28.9° | 177.2° |
| N02 | C08 | C16 | C20 | 179.9° | 179.8° |
| N02 | C08 | C16 | C17 | 179.8° | 180.0° |
| N02 | C08 | C16 | H16 | 0.2° | 0.1° |
| N02 | C08 | C20 | C19 | 179.8° | 179.7° |
| N02 | C08 | C20 | H20 | 0.2° | 0.0° |
| HN02 | N02 | C07 | S28 | 151.1° | 2.7° |
| HN02 | N02 | C08 | C16 | 5.7° | 31.0° |
| HN02 | N02 | C08 | C20 | 174.2° | 148.8° |
| C06 | N03 | HN03 | HN0A | 120.0° | 180.0° |
| N03 | C06 | C05 | C09 | 0.1° | 0.0° |
| N03 | C06 | C05 | S28 | 180.0° | 180.0° |
| HN03 | N03 | C06 | C05 | 179.9° | 180.0° |
| HN0A | N03 | C06 | C05 | 60.1° | 0.0° |
| S29 | N04 | HN04 | HN0B | 120.0° | 180.0° |
| N04 | S29 | C18 | C17 | 153.7° | 89.9° |
| N04 | S29 | C18 | C19 | 27.0° | 90.0° |
| N04 | S29 | C18 | O26 | 118.3° | 113.5° |
| N04 | S29 | C18 | O27 | 121.7° | 113.6° |
| N04 | S29 | O26 | O27 | 120.6° | 122.9° |
| HN04 | N04 | S29 | C18 | 180.0° | 0.1° |
| HN04 | N04 | S29 | O26 | 62.2° | 113.6° |
| HN04 | N04 | S29 | O27 | 58.3° | 113.5° |
| HN0B | N04 | S29 | C18 | 60.0° | 180.0° |
| HN0B | N04 | S29 | O26 | 57.8° | 66.4° |
| HN0B | N04 | S29 | O27 | 178.2° | 66.5° |
| C06 | C05 | C09 | S28 | 179.8° | 180.0° |
| C06 | C05 | S28 | C07 | 0.1° | 0.0° |
| C06 | C05 | C09 | O25 | 1.2° | 7.7° |
| C06 | C05 | C09 | C10 | 179.3° | 172.3° |
| C09 | C05 | S28 | C07 | 179.9° | 180.0° |
| C05 | C09 | O25 | C10 | 178.2° | 179.9° |
| C05 | C09 | C10 | C11 | 128.9° | 153.0° |
| C05 | C09 | C10 | C15 | 50.7° | 27.3° |
| S28 | C05 | C09 | O25 | 178.7° | 172.3° |
| S28 | C05 | C09 | C10 | 0.5° | 7.6° |
| C08 | C16 | C17 | H16 | 180.0° | 179.9° |
| C08 | C16 | C17 | C18 | 0.1° | 0.1° |
| C08 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C08 | C20 | C19 | 0.3° | 0.5° |
| C16 | C08 | C20 | H20 | 179.7° | 179.8° |
| C20 | C08 | C16 | C17 | 0.3° | 0.2° |
| C20 | C08 | C16 | H16 | 179.7° | 179.7° |
| C08 | C20 | C19 | C18 | 0.1° | 0.6° |
| C08 | C20 | C19 | H20 | 180.0° | 179.7° |
| C08 | C20 | C19 | H19 | 179.9° | 179.7° |
| O25 | C09 | C10 | C11 | 49.2° | 26.9° |
| O25 | C09 | C10 | C15 | 131.1° | 152.8° |
| C09 | C10 | C11 | C15 | 179.7° | 179.7° |
| C09 | C10 | C11 | C12 | 179.4° | 180.0° |
| C09 | C10 | C11 | H11 | 0.6° | 0.0° |
| C09 | C10 | C15 | C14 | 179.2° | 179.7° |
| C09 | C10 | C15 | H15 | 0.7° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C15 | C14 | 0.4° | 0.6° |
| C11 | C10 | C15 | H15 | 179.6° | 179.7° |
| C15 | C10 | C11 | C12 | 0.3° | 0.3° |
| C15 | C10 | C11 | H11 | 179.8° | 179.7° |
| C10 | C15 | C14 | C13 | 0.3° | 0.6° |
| C10 | C15 | C14 | H15 | 180.0° | 179.6° |
| C10 | C15 | C14 | C24 | 179.6° | 179.6° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | C21 | 179.6° | 179.9° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| C12 | C13 | C14 | C21 | 179.9° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C12 | C13 | C14 | C24 | 180.0° | 179.9° |
| C12 | C13 | C21 | C22 | 179.9° | 180.0° |
| C12 | C13 | C21 | H21 | 0.1° | 0.1° |
| H12 | C12 | C13 | C14 | 179.7° | 180.0° |
| H12 | C12 | C13 | C21 | 0.4° | 0.1° |
| C13 | C14 | C15 | C24 | 179.9° | 179.8° |
| C13 | C14 | C15 | H15 | 179.8° | 179.8° |
| C14 | C13 | C21 | C22 | 0.0° | 0.1° |
| C14 | C13 | C21 | H21 | 180.0° | 180.0° |
| C13 | C14 | C24 | C23 | 0.1° | 0.0° |
| C13 | C14 | C24 | H24 | 179.9° | 179.9° |
| C21 | C13 | C14 | C15 | 179.8° | 179.8° |
| C21 | C13 | C14 | C24 | 0.1° | 0.0° |
| C13 | C21 | C22 | H21 | 180.0° | 179.9° |
| C13 | C21 | C22 | C23 | 0.1° | 0.1° |
| C13 | C21 | C22 | H22 | 179.9° | 180.0° |
| C15 | C14 | C24 | C23 | 179.8° | 179.7° |
| C15 | C14 | C24 | H24 | 0.2° | 0.1° |
| C24 | C14 | C15 | H15 | 0.4° | 0.0° |
| C14 | C24 | C23 | C22 | 0.0° | 0.0° |
| C14 | C24 | C23 | H24 | 180.0° | 179.9° |
| C14 | C24 | C23 | H23 | 180.0° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | S29 | 179.2° | 180.0° |
| H16 | C16 | C17 | C18 | 179.9° | 180.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
| C17 | C18 | C19 | S29 | 179.3° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.3° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C17 | C18 | S29 | O26 | 88.0° | 23.6° |
| C17 | C18 | S29 | O27 | 32.0° | 156.5° |
| H17 | C17 | C18 | C19 | 179.9° | 180.0° |
| H17 | C17 | C18 | S29 | 0.8° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | H20 | 179.9° | 179.7° |
| C19 | C18 | S29 | O26 | 91.3° | 156.5° |
| C19 | C18 | S29 | O27 | 148.7° | 23.6° |
| S29 | C18 | C19 | C20 | 179.2° | 179.7° |
| S29 | C18 | C19 | H19 | 0.8° | 0.0° |
| C18 | S29 | O26 | O27 | 120.2° | 122.9° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| H21 | C21 | C22 | C23 | 179.9° | 180.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | H24 | 180.0° | 179.9° |
| H22 | C22 | C23 | C24 | 179.9° | 179.9° |
| H22 | C22 | C23 | H23 | 0.1° | 0.1° |
| H23 | C23 | C24 | H24 | 0.0° | 0.1° |
