99Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C06 | sing | 1.31Å | 1.45Å | Aromatic |
| N01 | C07 | doub | 1.30Å | 1.38Å | Aromatic |
| N02 | C07 | sing | 1.38Å | 1.39Å | |
| N02 | C08 | sing | 1.40Å | 1.41Å | |
| N03 | C06 | sing | 1.39Å | 1.39Å | |
| N04 | S26 | sing | 1.66Å | 1.59Å | |
| C05 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C05 | C09 | sing | 1.41Å | 1.50Å | |
| C05 | S25 | sing | 1.76Å | 1.64Å | Aromatic |
| C07 | S25 | sing | 1.71Å | 1.66Å | Aromatic |
| C08 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.48Å | 1.50Å | |
| C09 | O22 | doub | 1.22Å | 1.24Å | |
| C10 | C11 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C21 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | S26 | sing | 1.76Å | 1.74Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| O23 | S26 | doub | 1.42Å | 1.46Å | |
| O24 | S26 | doub | 1.42Å | 1.46Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N03 | HN03 | sing | 0.97Å | 1.00Å | |
| N03 | HN0A | sing | 0.97Å | 1.00Å | |
| N04 | HN04 | sing | 0.97Å | 1.00Å | |
| N04 | HN0B | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | N01 | C07 | 110.0° | 117.4° |
| N01 | C06 | N03 | 124.0° | 123.2° |
| N01 | C06 | C05 | 110.5° | 113.6° |
| N01 | C07 | N02 | 116.3° | 124.6° |
| N01 | C07 | S25 | 113.3° | 110.8° |
| C07 | N02 | C08 | 127.2° | 120.0° |
| N02 | C07 | S25 | 130.4° | 124.6° |
| C07 | N02 | HN02 | 116.4° | 119.9° |
| N02 | C08 | C16 | 122.7° | 120.1° |
| N02 | C08 | C20 | 113.8° | 120.1° |
| C08 | N02 | HN02 | 116.4° | 120.0° |
| N03 | C06 | C05 | 125.4° | 123.2° |
| C06 | N03 | HN03 | 109.5° | 120.0° |
| C06 | N03 | HN0A | 109.5° | 120.0° |
| N04 | S26 | C18 | 112.1° | 107.2° |
| N04 | S26 | O23 | 97.0° | 106.4° |
| N04 | S26 | O24 | 95.1° | 106.4° |
| S26 | N04 | HN04 | 109.5° | 120.0° |
| S26 | N04 | HN0B | 109.4° | 120.0° |
| C06 | C05 | C09 | 119.6° | 126.1° |
| C06 | C05 | S25 | 111.6° | 107.7° |
| C09 | C05 | S25 | 128.8° | 126.2° |
| C05 | C09 | C10 | 118.0° | 120.0° |
| C05 | C09 | O22 | 119.8° | 120.0° |
| C05 | S25 | C07 | 94.6° | 90.6° |
| C16 | C08 | C20 | 123.5° | 119.9° |
| C08 | C16 | C17 | 117.6° | 119.9° |
| C08 | C16 | H16 | 121.2° | 120.1° |
| C08 | C20 | C19 | 118.3° | 119.9° |
| C08 | C20 | H20 | 120.9° | 120.1° |
| C10 | C09 | O22 | 122.2° | 120.0° |
| C09 | C10 | C11 | 122.1° | 120.1° |
| C09 | C10 | C15 | 116.4° | 120.2° |
| C11 | C10 | C15 | 121.6° | 119.7° |
| C10 | C11 | C12 | 117.4° | 119.8° |
| C10 | C11 | C21 | 122.4° | 120.1° |
| C10 | C15 | C14 | 119.7° | 119.9° |
| C10 | C15 | H15 | 120.1° | 120.1° |
| C12 | C11 | C21 | 120.1° | 120.0° |
| C11 | C12 | C13 | 121.5° | 120.2° |
| C11 | C12 | H12 | 119.3° | 120.0° |
| C11 | C21 | H21 | 109.5° | 109.5° |
| C11 | C21 | H21A | 109.5° | 109.5° |
| C11 | C21 | H21B | 109.5° | 109.5° |
| C12 | C13 | C14 | 121.3° | 120.2° |
| C13 | C12 | H12 | 119.2° | 119.9° |
| C12 | C13 | H13 | 119.3° | 119.9° |
| C13 | C14 | C15 | 118.5° | 120.1° |
| C14 | C13 | H13 | 119.4° | 119.9° |
| C13 | C14 | H14 | 120.7° | 119.9° |
| C15 | C14 | H14 | 120.7° | 120.0° |
| C14 | C15 | H15 | 120.2° | 120.0° |
| C16 | C17 | C18 | 118.7° | 120.1° |
| C17 | C16 | H16 | 121.2° | 120.0° |
| C16 | C17 | H17 | 120.6° | 120.0° |
| C17 | C18 | C19 | 123.3° | 120.1° |
| C17 | C18 | S26 | 119.5° | 119.9° |
| C18 | C17 | H17 | 120.6° | 120.0° |
| C19 | C18 | S26 | 117.3° | 120.0° |
| C18 | C19 | C20 | 118.7° | 120.1° |
| C18 | C19 | H19 | 120.7° | 120.0° |
| C18 | S26 | O23 | 113.7° | 106.4° |
| C18 | S26 | O24 | 104.5° | 106.3° |
| C20 | C19 | H19 | 120.7° | 119.9° |
| C19 | C20 | H20 | 120.8° | 120.0° |
| O23 | S26 | O24 | 131.5° | 123.2° |
| HN03 | N03 | HN0A | 109.5° | 120.0° |
| HN04 | N04 | HN0B | 109.5° | 120.0° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.4° |
| H21A | C21 | H21B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | N01 | C07 | N02 | 179.5° | 180.0° |
| N01 | C06 | N03 | C05 | 178.9° | 179.9° |
| N01 | C06 | C05 | C09 | 178.6° | 179.9° |
| N01 | C06 | C05 | S25 | 0.9° | 0.0° |
| C06 | N01 | C07 | S25 | 0.4° | 0.0° |
| N01 | C06 | N03 | HN03 | 0.0° | 0.1° |
| N01 | C06 | N03 | HN0A | 120.0° | 179.9° |
| N01 | C07 | N02 | S25 | 179.9° | 180.0° |
| N01 | C07 | N02 | C08 | 153.8° | 6.5° |
| C07 | N01 | C06 | N03 | 179.3° | 180.0° |
| C07 | N01 | C06 | C05 | 0.3° | 0.0° |
| N01 | C07 | S25 | C05 | 0.8° | 0.0° |
| N01 | C07 | N02 | HN02 | 26.2° | 173.4° |
| C07 | N02 | C08 | HN02 | 180.0° | 180.0° |
| N02 | C07 | S25 | C05 | 179.1° | 180.0° |
| C07 | N02 | C08 | C16 | 0.1° | 153.2° |
| C07 | N02 | C08 | C20 | 180.0° | 27.1° |
| C08 | N02 | C07 | S25 | 26.1° | 173.5° |
| N02 | C08 | C16 | C20 | 179.9° | 179.7° |
| N02 | C08 | C16 | C17 | 179.4° | 180.0° |
| N02 | C08 | C20 | C19 | 179.3° | 179.7° |
| N02 | C08 | C16 | H16 | 0.6° | 0.0° |
| N02 | C08 | C20 | H20 | 0.7° | 0.0° |
| N03 | C06 | C05 | C09 | 0.4° | 0.0° |
| N03 | C06 | C05 | S25 | 179.9° | 179.9° |
| C06 | N03 | HN03 | HN0A | 120.0° | 180.0° |
| N04 | S26 | C18 | C17 | 33.7° | 90.0° |
| N04 | S26 | C18 | C19 | 147.1° | 90.0° |
| N04 | S26 | C18 | O23 | 108.9° | 113.6° |
| N04 | S26 | C18 | O24 | 101.8° | 113.5° |
| N04 | S26 | O23 | O24 | 103.2° | 123.0° |
| S26 | N04 | HN04 | HN0B | 120.0° | 180.0° |
| C06 | C05 | C09 | S25 | 179.3° | 179.9° |
| C06 | C05 | S25 | C07 | 1.0° | 0.0° |
| C06 | C05 | C09 | C10 | 177.6° | 174.9° |
| C06 | C05 | C09 | O22 | 0.8° | 5.0° |
| C05 | C06 | N03 | HN03 | 178.9° | 180.0° |
| C05 | C06 | N03 | HN0A | 61.1° | 0.0° |
| C09 | C05 | S25 | C07 | 178.4° | 180.0° |
| C05 | C09 | C10 | O22 | 178.3° | 180.0° |
| C05 | C09 | C10 | C11 | 121.1° | 75.6° |
| C05 | C09 | C10 | C15 | 58.7° | 104.1° |
| S25 | C05 | C09 | C10 | 1.8° | 5.2° |
| S25 | C05 | C09 | O22 | 179.9° | 174.9° |
| S25 | C07 | N02 | HN02 | 153.9° | 6.6° |
| C08 | C16 | C17 | H16 | 180.0° | 180.0° |
| C08 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C08 | C20 | C19 | 0.6° | 0.6° |
| C16 | C08 | N02 | HN02 | 179.9° | 26.7° |
| C08 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C08 | C20 | H20 | 179.4° | 179.7° |
| C20 | C08 | C16 | C17 | 0.4° | 0.3° |
| C08 | C20 | C19 | C18 | 0.2° | 0.6° |
| C08 | C20 | C19 | H20 | 180.0° | 179.6° |
| C20 | C08 | N02 | HN02 | 0.1° | 153.0° |
| C20 | C08 | C16 | H16 | 179.6° | 179.7° |
| C08 | C20 | C19 | H19 | 179.8° | 179.7° |
| C09 | C10 | C11 | C15 | 179.9° | 179.7° |
| C09 | C10 | C11 | C12 | 179.6° | 180.0° |
| C09 | C10 | C11 | C21 | 0.2° | 0.0° |
| C09 | C10 | C15 | C14 | 179.6° | 179.7° |
| C09 | C10 | C15 | H15 | 0.4° | 0.1° |
| O22 | C09 | C10 | C11 | 60.6° | 104.5° |
| O22 | C09 | C10 | C15 | 119.6° | 75.8° |
| C10 | C11 | C12 | C21 | 179.7° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.6° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C10 | C15 | H15 | 179.7° | 179.8° |
| C10 | C11 | C21 | H21 | 89.8° | 94.7° |
| C10 | C11 | C21 | H21A | 150.2° | 145.2° |
| C10 | C11 | C21 | H21B | 30.2° | 25.2° |
| C15 | C10 | C11 | C12 | 0.3° | 0.3° |
| C15 | C10 | C11 | C21 | 180.0° | 179.7° |
| C10 | C15 | C14 | C13 | 0.0° | 0.6° |
| C10 | C15 | C14 | H15 | 180.0° | 179.7° |
| C10 | C15 | C14 | H14 | 179.9° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C12 | C11 | C21 | H21 | 89.9° | 85.3° |
| C12 | C11 | C21 | H21A | 30.1° | 34.8° |
| C12 | C11 | C21 | H21B | 150.2° | 154.7° |
| C21 | C11 | C12 | C13 | 179.8° | 180.0° |
| C21 | C11 | C12 | H12 | 0.3° | 0.0° |
| C11 | C21 | H21 | H21A | 120.0° | 120.1° |
| C11 | C21 | H21 | H21B | 120.0° | 120.0° |
| C11 | C21 | H21A | H21B | 120.0° | 120.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C14 | C13 | C12 | H12 | 179.7° | 180.0° |
| C13 | C14 | C15 | H15 | 180.0° | 179.8° |
| C15 | C14 | C13 | H13 | 179.7° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | S26 | 178.8° | 180.0° |
| C17 | C18 | C19 | S26 | 179.2° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.3° |
| C17 | C18 | S26 | O23 | 142.6° | 23.6° |
| C17 | C18 | S26 | O24 | 68.1° | 156.5° |
| C18 | C17 | C16 | H16 | 179.9° | 179.9° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C19 | C18 | S26 | O23 | 38.2° | 156.4° |
| C19 | C18 | S26 | O24 | 111.2° | 23.5° |
| C19 | C18 | C17 | H17 | 179.6° | 180.0° |
| C18 | C19 | C20 | H20 | 179.8° | 179.7° |
| S26 | C18 | C19 | C20 | 178.9° | 179.7° |
| C18 | S26 | O23 | O24 | 138.8° | 122.9° |
| C18 | S26 | N04 | HN04 | 180.0° | 0.0° |
| C18 | S26 | N04 | HN0B | 60.0° | 180.0° |
| S26 | C18 | C17 | H17 | 1.2° | 0.0° |
| S26 | C18 | C19 | H19 | 1.0° | 0.0° |
| O23 | S26 | N04 | HN04 | 60.8° | 113.6° |
| O23 | S26 | N04 | HN0B | 179.2° | 66.4° |
| O24 | S26 | N04 | HN04 | 72.1° | 113.5° |
| O24 | S26 | N04 | HN0B | 47.9° | 66.5° |
| H12 | C12 | C13 | H13 | 0.3° | 0.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.0° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
| H21 | C21 | H21A | H21B | 120.0° | 119.9° |
