S20
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C19 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C29 | sing | 1.51Å | 1.49Å | |
| N11 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| N11 | C16 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | N12 | sing | 1.39Å | 1.35Å | |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C17 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| N21 | C22 | doub | 1.32Å | 1.34Å | Aromatic |
| N21 | C26 | sing | 1.32Å | 1.36Å | Aromatic |
| C22 | N22 | sing | 1.39Å | 1.35Å | |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.51Å | |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C28 | sing | 1.51Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | O29 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| N12 | HN1A | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| N22 | HN2A | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| O29 | HO29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.3° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C1 | C2 | C19 | 119.8° | 120.0° |
| C2 | C1 | H1 | 120.8° | 120.0° |
| C1 | C6 | C5 | 120.7° | 120.0° |
| C1 | C6 | C29 | 118.7° | 120.0° |
| C6 | C1 | H1 | 120.8° | 120.0° |
| C3 | C2 | C19 | 119.7° | 120.0° |
| C2 | C3 | C4 | 121.4° | 120.0° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C2 | C19 | C18 | 106.4° | 109.5° |
| C2 | C19 | H19 | 110.3° | 109.4° |
| C2 | C19 | H19A | 110.2° | 109.4° |
| C3 | C4 | C5 | 118.4° | 120.0° |
| C4 | C3 | H3 | 119.3° | 120.0° |
| C3 | C4 | H4 | 120.8° | 120.0° |
| C4 | C5 | C6 | 120.6° | 120.0° |
| C5 | C4 | H4 | 120.8° | 120.0° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | C29 | 120.6° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C6 | C29 | C28 | 114.4° | 109.5° |
| C6 | C29 | O29 | 109.5° | 109.5° |
| C6 | C29 | H29 | 107.6° | 109.4° |
| C12 | N11 | C16 | 121.0° | 121.6° |
| N11 | C12 | N12 | 118.7° | 119.7° |
| N11 | C12 | C13 | 120.8° | 120.6° |
| N11 | C16 | C15 | 120.2° | 120.8° |
| N11 | C16 | C18 | 118.1° | 119.6° |
| N12 | C12 | C13 | 120.5° | 119.7° |
| C12 | N12 | HN12 | 109.5° | 120.0° |
| C12 | N12 | HN1A | 109.5° | 120.0° |
| C12 | C13 | C14 | 119.7° | 119.1° |
| C12 | C13 | H13 | 120.2° | 120.4° |
| C13 | C14 | C15 | 118.5° | 118.5° |
| C13 | C14 | C17 | 120.1° | 120.7° |
| C14 | C13 | H13 | 120.2° | 120.5° |
| C15 | C14 | C17 | 121.5° | 120.7° |
| C14 | C15 | C16 | 120.0° | 119.3° |
| C14 | C15 | H15 | 120.0° | 120.3° |
| C14 | C17 | H17 | 109.5° | 109.5° |
| C14 | C17 | H17A | 109.5° | 109.5° |
| C14 | C17 | H17B | 109.5° | 109.5° |
| C15 | C16 | C18 | 121.8° | 119.6° |
| C16 | C15 | H15 | 120.0° | 120.4° |
| C16 | C18 | C19 | 110.4° | 109.5° |
| C16 | C18 | H18 | 109.3° | 109.5° |
| C16 | C18 | H18A | 109.3° | 109.5° |
| C19 | C18 | H18 | 109.2° | 109.5° |
| C19 | C18 | H18A | 109.3° | 109.5° |
| C18 | C19 | H19 | 110.2° | 109.5° |
| C18 | C19 | H19A | 110.3° | 109.5° |
| C22 | N21 | C26 | 122.5° | 121.6° |
| N21 | C22 | N22 | 119.0° | 119.7° |
| N21 | C22 | C23 | 119.9° | 120.6° |
| N21 | C26 | C25 | 119.4° | 120.9° |
| N21 | C26 | C28 | 117.3° | 119.6° |
| N22 | C22 | C23 | 121.1° | 119.7° |
| C22 | N22 | HN22 | 109.5° | 120.0° |
| C22 | N22 | HN2A | 109.5° | 120.0° |
| C22 | C23 | C24 | 119.8° | 119.1° |
| C22 | C23 | H23 | 120.1° | 120.4° |
| C23 | C24 | C25 | 119.9° | 118.5° |
| C23 | C24 | C27 | 118.3° | 120.7° |
| C24 | C23 | H23 | 120.1° | 120.5° |
| C25 | C24 | C27 | 121.7° | 120.7° |
| C24 | C25 | C26 | 118.5° | 119.3° |
| C24 | C25 | H25 | 120.7° | 120.3° |
| C24 | C27 | H27 | 109.5° | 109.5° |
| C24 | C27 | H27A | 109.4° | 109.5° |
| C24 | C27 | H27B | 109.5° | 109.5° |
| C25 | C26 | C28 | 123.3° | 119.5° |
| C26 | C25 | H25 | 120.7° | 120.4° |
| C26 | C28 | C29 | 111.5° | 109.4° |
| C26 | C28 | H28 | 108.9° | 109.5° |
| C26 | C28 | H28A | 108.9° | 109.5° |
| C28 | C29 | O29 | 109.8° | 109.5° |
| C29 | C28 | H28 | 109.0° | 109.5° |
| C29 | C28 | H28A | 109.0° | 109.4° |
| C28 | C29 | H29 | 107.0° | 109.5° |
| O29 | C29 | H29 | 108.3° | 109.5° |
| C29 | O29 | HO29 | 109.5° | 114.0° |
| HN12 | N12 | HN1A | 109.5° | 120.0° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.4° |
| H19 | C19 | H19A | 109.4° | 109.5° |
| HN22 | N22 | HN2A | 109.5° | 120.0° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.5° | 109.4° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| H28 | C28 | H28A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C19 | 178.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | C29 | 179.5° | 180.0° |
| C1 | C2 | C19 | C18 | 117.1° | 90.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C19 | H19 | 2.4° | 150.0° |
| C1 | C2 | C19 | H19A | 123.4° | 30.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | C19 | 178.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C1 | C6 | C5 | C29 | 179.4° | 179.9° |
| C1 | C6 | C29 | C28 | 170.2° | 95.0° |
| C1 | C6 | C29 | O29 | 46.5° | 145.0° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C1 | C6 | C29 | H29 | 71.1° | 25.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C3 | C2 | C19 | C18 | 61.8° | 90.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| C3 | C2 | C19 | H19 | 178.7° | 30.0° |
| C3 | C2 | C19 | H19A | 57.8° | 150.0° |
| C19 | C2 | C3 | C4 | 178.8° | 180.0° |
| C2 | C19 | C18 | C16 | 112.1° | 180.0° |
| C2 | C19 | C18 | H19 | 119.5° | 120.0° |
| C2 | C19 | C18 | H19A | 119.5° | 120.0° |
| C19 | C2 | C1 | H1 | 1.1° | 0.3° |
| C19 | C2 | C3 | H3 | 1.1° | 0.1° |
| C2 | C19 | C18 | H18 | 127.8° | 59.9° |
| C2 | C19 | C18 | H18A | 8.0° | 60.0° |
| C2 | C19 | H19 | H19A | 121.4° | 119.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C29 | 179.7° | 179.9° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C5 | C6 | C29 | C28 | 10.4° | 84.9° |
| C5 | C6 | C29 | O29 | 134.2° | 35.1° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C6 | C5 | C4 | H4 | 179.6° | 179.9° |
| C5 | C6 | C29 | H29 | 108.3° | 155.1° |
| C6 | C29 | C28 | C26 | 171.7° | 175.0° |
| C6 | C29 | C28 | O29 | 123.5° | 120.0° |
| C6 | C29 | C28 | H29 | 119.0° | 120.0° |
| C6 | C29 | O29 | H29 | 117.1° | 120.0° |
| C29 | C6 | C1 | H1 | 0.5° | 0.3° |
| C29 | C6 | C5 | H5 | 0.3° | 0.1° |
| C6 | C29 | C28 | H28 | 51.4° | 55.0° |
| C6 | C29 | C28 | H28A | 68.0° | 65.0° |
| C6 | C29 | O29 | HO29 | 180.0° | 60.0° |
| N11 | C12 | N12 | C13 | 180.0° | 180.0° |
| N11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | N11 | C16 | C15 | 0.1° | 0.0° |
| C12 | N11 | C16 | C18 | 179.9° | 180.0° |
| N11 | C12 | N12 | HN12 | 0.0° | 0.1° |
| N11 | C12 | N12 | HN1A | 120.0° | 180.0° |
| N11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C16 | N11 | C12 | N12 | 179.8° | 180.0° |
| C16 | N11 | C12 | C13 | 0.2° | 0.0° |
| N11 | C16 | C15 | C14 | 0.1° | 0.0° |
| N11 | C16 | C15 | C18 | 180.0° | 180.0° |
| N11 | C16 | C18 | C19 | 87.9° | 55.0° |
| N11 | C16 | C15 | H15 | 179.9° | 180.0° |
| N11 | C16 | C18 | H18 | 32.2° | 65.1° |
| N11 | C16 | C18 | H18A | 151.9° | 175.0° |
| N12 | C12 | C13 | C14 | 180.0° | 180.0° |
| C12 | N12 | HN12 | HN1A | 120.0° | 179.9° |
| N12 | C12 | C13 | H13 | 0.1° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | C17 | 179.8° | 180.0° |
| C13 | C12 | N12 | HN12 | 180.0° | 179.9° |
| C13 | C12 | N12 | HN1A | 60.0° | 0.0° |
| C13 | C14 | C15 | C17 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H15 | 179.7° | 180.0° |
| C13 | C14 | C17 | H17 | 90.0° | 90.0° |
| C13 | C14 | C17 | H17A | 150.0° | 150.0° |
| C13 | C14 | C17 | H17B | 30.0° | 30.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C18 | 179.8° | 180.0° |
| C15 | C14 | C13 | H13 | 179.8° | 180.0° |
| C15 | C14 | C17 | H17 | 90.0° | 90.0° |
| C15 | C14 | C17 | H17A | 30.0° | 30.0° |
| C15 | C14 | C17 | H17B | 150.0° | 150.0° |
| C17 | C14 | C15 | C16 | 179.7° | 180.0° |
| C17 | C14 | C13 | H13 | 0.2° | 0.0° |
| C17 | C14 | C15 | H15 | 0.2° | 0.0° |
| C14 | C17 | H17 | H17A | 120.0° | 120.0° |
| C14 | C17 | H17 | H17B | 120.0° | 120.0° |
| C14 | C17 | H17A | H17B | 120.0° | 120.0° |
| C15 | C16 | C18 | C19 | 92.0° | 125.0° |
| C15 | C16 | C18 | H18 | 147.8° | 115.0° |
| C15 | C16 | C18 | H18A | 28.1° | 5.0° |
| C16 | C18 | C19 | H18 | 120.1° | 120.0° |
| C16 | C18 | C19 | H18A | 120.1° | 120.0° |
| C18 | C16 | C15 | H15 | 0.2° | 0.1° |
| C16 | C18 | H18 | H18A | 119.6° | 120.0° |
| C16 | C18 | C19 | H19 | 128.4° | 60.0° |
| C16 | C18 | C19 | H19A | 7.4° | 60.0° |
| C19 | C18 | H18 | H18A | 119.6° | 120.0° |
| C18 | C19 | H19 | H19A | 121.4° | 120.0° |
| N21 | C22 | N22 | C23 | 179.0° | 180.0° |
| N21 | C22 | C23 | C24 | 0.8° | 0.1° |
| C22 | N21 | C26 | C25 | 0.6° | 0.0° |
| C22 | N21 | C26 | C28 | 179.6° | 180.0° |
| N21 | C22 | N22 | HN22 | 0.0° | 0.0° |
| N21 | C22 | N22 | HN2A | 120.0° | 180.0° |
| N21 | C22 | C23 | H23 | 179.2° | 180.0° |
| C26 | N21 | C22 | N22 | 179.6° | 180.0° |
| C26 | N21 | C22 | C23 | 0.6° | 0.1° |
| N21 | C26 | C25 | C24 | 0.8° | 0.0° |
| N21 | C26 | C25 | C28 | 179.7° | 180.0° |
| N21 | C26 | C28 | C29 | 143.8° | 55.0° |
| N21 | C26 | C25 | H25 | 179.2° | 180.0° |
| N21 | C26 | C28 | H28 | 95.9° | 65.0° |
| N21 | C26 | C28 | H28A | 23.4° | 175.0° |
| N22 | C22 | C23 | C24 | 179.8° | 180.0° |
| C22 | N22 | HN22 | HN2A | 120.0° | 180.0° |
| N22 | C22 | C23 | H23 | 0.2° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 1.1° | 0.1° |
| C22 | C23 | C24 | C27 | 179.0° | 180.0° |
| C23 | C22 | N22 | HN22 | 179.0° | 180.0° |
| C23 | C22 | N22 | HN2A | 59.0° | 0.0° |
| C23 | C24 | C25 | C27 | 177.9° | 179.9° |
| C23 | C24 | C25 | C26 | 1.1° | 0.0° |
| C23 | C24 | C25 | H25 | 178.9° | 179.9° |
| C23 | C24 | C27 | H27 | 89.0° | 90.0° |
| C23 | C24 | C27 | H27A | 151.0° | 150.0° |
| C23 | C24 | C27 | H27B | 31.0° | 29.9° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C28 | 179.4° | 180.0° |
| C25 | C24 | C23 | H23 | 178.9° | 180.0° |
| C25 | C24 | C27 | H27 | 88.8° | 90.1° |
| C25 | C24 | C27 | H27A | 31.1° | 30.0° |
| C25 | C24 | C27 | H27B | 151.1° | 150.0° |
| C27 | C24 | C25 | C26 | 179.0° | 179.9° |
| C27 | C24 | C23 | H23 | 1.0° | 0.1° |
| C27 | C24 | C25 | H25 | 1.0° | 0.0° |
| C24 | C27 | H27 | H27A | 120.0° | 120.0° |
| C24 | C27 | H27 | H27B | 120.0° | 120.0° |
| C24 | C27 | H27A | H27B | 120.0° | 120.1° |
| C25 | C26 | C28 | C29 | 36.5° | 125.0° |
| C25 | C26 | C28 | H28 | 83.8° | 115.0° |
| C25 | C26 | C28 | H28A | 156.8° | 5.0° |
| C26 | C28 | C29 | H28 | 120.3° | 120.0° |
| C26 | C28 | C29 | H28A | 120.3° | 120.0° |
| C26 | C28 | C29 | O29 | 64.7° | 65.0° |
| C28 | C26 | C25 | H25 | 0.6° | 0.1° |
| C26 | C28 | H28 | H28A | 119.0° | 120.0° |
| C26 | C28 | C29 | H29 | 52.7° | 55.0° |
| C28 | C29 | O29 | H29 | 116.6° | 120.0° |
| C29 | C28 | H28 | H28A | 119.1° | 120.0° |
| C28 | C29 | O29 | HO29 | 53.7° | 60.0° |
| O29 | C29 | C28 | H28 | 175.0° | 175.0° |
| O29 | C29 | C28 | H28A | 55.6° | 55.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 8.2° | 60.0° |
| H18 | C18 | C19 | H19A | 112.7° | 179.9° |
| H18A | C18 | C19 | H19 | 111.5° | 180.0° |
| H18A | C18 | C19 | H19A | 127.6° | 60.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
| H28 | C28 | C29 | H29 | 67.6° | 65.0° |
| H28A | C28 | C29 | H29 | 173.0° | 175.0° |
| H29 | C29 | O29 | HO29 | 62.9° | 180.0° |
