21Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | N01 | doub | 1.30Å | 1.32Å | Aromatic |
| N01 | C06 | sing | 1.31Å | 1.39Å | Aromatic |
| C09 | N02 | sing | 1.40Å | 1.31Å | |
| N02 | C07 | sing | 1.38Å | 1.30Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| C06 | N03 | sing | 1.39Å | 1.27Å | |
| N03 | HN03 | sing | 0.97Å | 1.00Å | |
| N03 | HN0A | sing | 0.97Å | 1.00Å | |
| S25 | N04 | sing | 1.66Å | 1.69Å | |
| N04 | HN04 | sing | 0.97Å | 1.00Å | |
| N04 | HN0B | sing | 0.97Å | 1.00Å | |
| S24 | C05 | sing | 1.76Å | 1.72Å | Aromatic |
| C05 | C08 | sing | 1.41Å | 1.40Å | |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| S24 | C07 | sing | 1.71Å | 1.74Å | Aromatic |
| C10 | C08 | sing | 1.48Å | 1.39Å | |
| C08 | O21 | doub | 1.22Å | 1.22Å | |
| C15 | C09 | doub | 1.39Å | 1.44Å | Aromatic |
| C11 | C09 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C10 | doub | 1.40Å | 1.44Å | Aromatic |
| C20 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| S25 | C12 | sing | 1.76Å | 1.78Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| O22 | S25 | doub | 1.42Å | 1.46Å | |
| O23 | S25 | doub | 1.42Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | N01 | C06 | 109.7° | 117.4° |
| N01 | C07 | N02 | 120.2° | 124.6° |
| N01 | C07 | S24 | 115.1° | 110.8° |
| N01 | C06 | N03 | 121.5° | 123.2° |
| N01 | C06 | C05 | 116.0° | 113.6° |
| C09 | N02 | C07 | 128.4° | 120.0° |
| C09 | N02 | HN02 | 115.8° | 120.0° |
| N02 | C09 | C15 | 123.9° | 120.1° |
| N02 | C09 | C11 | 117.4° | 120.1° |
| C07 | N02 | HN02 | 115.8° | 120.1° |
| N02 | C07 | S24 | 124.7° | 124.5° |
| C06 | N03 | HN03 | 109.5° | 120.0° |
| C06 | N03 | HN0A | 109.5° | 120.0° |
| N03 | C06 | C05 | 122.5° | 123.2° |
| HN03 | N03 | HN0A | 109.4° | 120.0° |
| S25 | N04 | HN04 | 109.5° | 120.0° |
| S25 | N04 | HN0B | 109.5° | 120.0° |
| N04 | S25 | C12 | 109.4° | 107.2° |
| N04 | S25 | O22 | 109.2° | 106.4° |
| N04 | S25 | O23 | 110.9° | 106.4° |
| HN04 | N04 | HN0B | 109.5° | 120.0° |
| S24 | C05 | C08 | 125.3° | 126.1° |
| S24 | C05 | C06 | 108.6° | 107.7° |
| C05 | S24 | C07 | 90.5° | 90.5° |
| C08 | C05 | C06 | 126.0° | 126.2° |
| C05 | C08 | C10 | 121.6° | 120.0° |
| C05 | C08 | O21 | 119.6° | 119.9° |
| C10 | C08 | O21 | 118.8° | 120.0° |
| C08 | C10 | C16 | 121.3° | 120.1° |
| C08 | C10 | C20 | 119.8° | 120.2° |
| C15 | C09 | C11 | 118.6° | 119.8° |
| C09 | C15 | C14 | 120.5° | 119.9° |
| C09 | C15 | H15 | 119.8° | 120.1° |
| C09 | C11 | C12 | 120.8° | 119.9° |
| C09 | C11 | H11 | 119.6° | 120.0° |
| C16 | C10 | C20 | 119.0° | 119.7° |
| C10 | C16 | C17 | 120.3° | 119.9° |
| C10 | C16 | H16 | 119.8° | 120.1° |
| C10 | C20 | C19 | 120.4° | 119.9° |
| C10 | C20 | H20 | 119.8° | 120.0° |
| C12 | C11 | H11 | 119.6° | 120.1° |
| C11 | C12 | C13 | 120.6° | 120.1° |
| C11 | C12 | S25 | 119.5° | 120.0° |
| C13 | C12 | S25 | 119.9° | 119.9° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C12 | C13 | H13 | 120.1° | 119.9° |
| C12 | S25 | O22 | 108.4° | 106.4° |
| C12 | S25 | O23 | 109.0° | 106.4° |
| C14 | C13 | H13 | 120.1° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.1° |
| C13 | C14 | H14 | 120.2° | 119.9° |
| C15 | C14 | H14 | 120.2° | 120.0° |
| C14 | C15 | H15 | 119.7° | 120.1° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.1° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C18 | C17 | H17 | 119.9° | 119.9° |
| C17 | C18 | C19 | 120.1° | 120.3° |
| C17 | C18 | H18 | 119.9° | 119.8° |
| C19 | C18 | H18 | 120.0° | 119.9° |
| C18 | C19 | C20 | 120.0° | 120.2° |
| C18 | C19 | H19 | 120.0° | 119.9° |
| C20 | C19 | H19 | 120.0° | 119.9° |
| C19 | C20 | H20 | 119.8° | 120.1° |
| O22 | S25 | O23 | 109.9° | 123.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C07 | N02 | C09 | 169.7° | 6.7° |
| N01 | C07 | N02 | S24 | 179.8° | 179.8° |
| N01 | C07 | N02 | HN02 | 10.3° | 173.3° |
| C07 | N01 | C06 | N03 | 179.5° | 180.0° |
| N01 | C07 | S24 | C05 | 0.5° | 0.1° |
| C07 | N01 | C06 | C05 | 0.1° | 0.1° |
| C06 | N01 | C07 | N02 | 179.5° | 180.0° |
| N01 | C06 | N03 | C05 | 179.4° | 180.0° |
| N01 | C06 | N03 | HN03 | 0.0° | 0.0° |
| N01 | C06 | N03 | HN0A | 120.0° | 180.0° |
| N01 | C06 | C05 | S24 | 0.4° | 0.0° |
| N01 | C06 | C05 | C08 | 179.2° | 180.0° |
| C06 | N01 | C07 | S24 | 0.3° | 0.1° |
| C09 | N02 | C07 | HN02 | 180.0° | 180.0° |
| C09 | N02 | C07 | S24 | 10.1° | 173.4° |
| N02 | C09 | C15 | C11 | 179.5° | 179.7° |
| N02 | C09 | C11 | C12 | 179.8° | 180.0° |
| N02 | C09 | C11 | H11 | 0.2° | 0.0° |
| N02 | C09 | C15 | C14 | 179.9° | 179.7° |
| N02 | C09 | C15 | H15 | 0.1° | 0.3° |
| N02 | C07 | S24 | C05 | 179.3° | 179.9° |
| C07 | N02 | C09 | C15 | 27.6° | 27.2° |
| C07 | N02 | C09 | C11 | 152.9° | 153.2° |
| HN02 | N02 | C07 | S24 | 169.9° | 6.5° |
| HN02 | N02 | C09 | C15 | 152.4° | 152.8° |
| HN02 | N02 | C09 | C11 | 27.1° | 26.9° |
| C06 | N03 | HN03 | HN0A | 120.0° | 180.0° |
| N03 | C06 | C05 | S24 | 179.8° | 180.0° |
| N03 | C06 | C05 | C08 | 0.2° | 0.0° |
| HN03 | N03 | C06 | C05 | 179.4° | 179.9° |
| HN0A | N03 | C06 | C05 | 60.6° | 0.1° |
| S25 | N04 | HN04 | HN0B | 120.0° | 180.0° |
| N04 | S25 | C12 | C11 | 0.4° | 90.0° |
| N04 | S25 | C12 | C13 | 179.6° | 90.0° |
| N04 | S25 | C12 | O22 | 118.9° | 113.5° |
| N04 | S25 | C12 | O23 | 121.4° | 113.6° |
| N04 | S25 | O22 | O23 | 121.8° | 123.0° |
| HN04 | N04 | S25 | C12 | 180.0° | 120.0° |
| HN04 | N04 | S25 | O22 | 61.5° | 6.5° |
| HN04 | N04 | S25 | O23 | 59.7° | 126.4° |
| HN0B | N04 | S25 | C12 | 60.0° | 60.0° |
| HN0B | N04 | S25 | O22 | 178.4° | 173.5° |
| HN0B | N04 | S25 | O23 | 60.3° | 53.5° |
| S24 | C05 | C08 | C06 | 179.6° | 180.0° |
| S24 | C05 | C08 | C10 | 13.1° | 6.6° |
| S24 | C05 | C08 | O21 | 167.7° | 173.4° |
| C08 | C05 | S24 | C07 | 179.2° | 180.0° |
| C05 | C08 | C10 | O21 | 179.3° | 180.0° |
| C05 | C08 | C10 | C16 | 53.0° | 153.2° |
| C05 | C08 | C10 | C20 | 127.1° | 26.5° |
| C06 | C05 | S24 | C07 | 0.5° | 0.0° |
| C06 | C05 | C08 | C10 | 166.5° | 173.4° |
| C06 | C05 | C08 | O21 | 12.7° | 6.6° |
| C08 | C10 | C16 | C20 | 179.9° | 179.7° |
| C08 | C10 | C16 | C17 | 179.9° | 180.0° |
| C08 | C10 | C16 | H16 | 0.2° | 0.1° |
| C08 | C10 | C20 | C19 | 179.9° | 179.7° |
| C08 | C10 | C20 | H20 | 0.1° | 0.2° |
| O21 | C08 | C10 | C16 | 126.3° | 26.8° |
| O21 | C08 | C10 | C20 | 53.6° | 153.5° |
| C15 | C09 | C11 | C12 | 0.2° | 0.3° |
| C15 | C09 | C11 | H11 | 179.8° | 179.7° |
| C09 | C15 | C14 | C13 | 0.2° | 0.6° |
| C09 | C15 | C14 | H15 | 180.0° | 179.4° |
| C09 | C15 | C14 | H14 | 179.8° | 179.7° |
| C09 | C11 | C12 | H11 | 180.0° | 180.0° |
| C09 | C11 | C12 | C13 | 0.1° | 0.0° |
| C09 | C11 | C12 | S25 | 179.8° | 180.0° |
| C11 | C09 | C15 | C14 | 0.4° | 0.6° |
| C11 | C09 | C15 | H15 | 179.6° | 180.0° |
| C10 | C16 | C17 | H16 | 180.0° | 179.9° |
| C10 | C16 | C17 | C18 | 0.1° | 0.0° |
| C10 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C10 | C20 | C19 | 0.1° | 0.6° |
| C16 | C10 | C20 | H20 | 179.9° | 180.0° |
| C20 | C10 | C16 | C17 | 0.2° | 0.3° |
| C20 | C10 | C16 | H16 | 179.8° | 179.8° |
| C10 | C20 | C19 | C18 | 0.1° | 0.6° |
| C10 | C20 | C19 | H20 | 180.0° | 179.4° |
| C10 | C20 | C19 | H19 | 179.9° | 179.7° |
| C11 | C12 | C13 | S25 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 179.6° | 180.0° |
| C11 | C12 | S25 | O22 | 118.5° | 23.6° |
| C11 | C12 | S25 | O23 | 121.8° | 156.5° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C12 | S25 | 0.2° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C12 | S25 | O22 | 61.5° | 156.4° |
| C13 | C12 | S25 | O23 | 58.2° | 23.6° |
| S25 | C12 | C13 | C14 | 179.6° | 180.0° |
| S25 | C12 | C13 | H13 | 0.4° | 0.1° |
| C12 | S25 | O22 | O23 | 119.1° | 122.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| H13 | C13 | C14 | C15 | 179.8° | 179.8° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| H14 | C14 | C15 | H15 | 0.2° | 0.2° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| H16 | C16 | C17 | C18 | 179.9° | 179.9° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.3° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| H17 | C17 | C18 | C19 | 179.9° | 180.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| H18 | C18 | C19 | C20 | 179.8° | 179.7° |
| H18 | C18 | C19 | H19 | 0.2° | 0.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.2° |
