S5D
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 | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C29 | sing | 1.51Å | 1.49Å | |
| N11 | C12 | doub | 1.32Å | 1.36Å | Aromatic |
| N11 | C16 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | N12 | sing | 1.39Å | 1.34Å | |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C17 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.56Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| N21 | C22 | doub | 1.32Å | 1.35Å | Aromatic |
| N21 | C26 | sing | 1.32Å | 1.35Å | Aromatic |
| C22 | N22 | sing | 1.39Å | 1.36Å | |
| C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.51Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C28 | sing | 1.51Å | 1.51Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | N29 | sing | 1.47Å | 1.45Å | |
| 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 | |
| N29 | HN29 | sing | 1.01Å | 1.00Å | |
| N29 | HN2B | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.6° | 120.0° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C1 | C2 | C19 | 118.2° | 120.0° |
| C2 | C1 | H1 | 120.2° | 120.1° |
| C1 | C6 | C5 | 120.8° | 120.0° |
| C1 | C6 | C29 | 119.2° | 120.0° |
| C6 | C1 | H1 | 120.2° | 120.0° |
| C3 | C2 | C19 | 122.2° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C2 | C19 | C18 | 110.1° | 109.5° |
| C2 | C19 | H19 | 109.3° | 109.5° |
| C2 | C19 | H19A | 109.3° | 109.5° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| C5 | C6 | C29 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C6 | C29 | C28 | 106.1° | 109.5° |
| C6 | C29 | N29 | 110.7° | 109.5° |
| C6 | C29 | H29 | 110.5° | 109.4° |
| C12 | N11 | C16 | 123.5° | 121.6° |
| N11 | C12 | N12 | 115.9° | 119.7° |
| N11 | C12 | C13 | 121.1° | 120.6° |
| N11 | C16 | C15 | 117.0° | 120.9° |
| N11 | C16 | C18 | 117.9° | 119.5° |
| N12 | C12 | C13 | 123.0° | 119.7° |
| C12 | N12 | HN12 | 109.5° | 120.0° |
| C12 | N12 | HN1A | 109.5° | 120.0° |
| C12 | C13 | C14 | 117.5° | 119.1° |
| C12 | C13 | H13 | 121.3° | 120.4° |
| C13 | C14 | C15 | 119.2° | 118.5° |
| C13 | C14 | C17 | 121.4° | 120.7° |
| C14 | C13 | H13 | 121.2° | 120.5° |
| C15 | C14 | C17 | 119.4° | 120.8° |
| C14 | C15 | C16 | 121.7° | 119.3° |
| C14 | C15 | H15 | 119.2° | 120.3° |
| C14 | C17 | H17 | 109.5° | 109.5° |
| C14 | C17 | H17A | 109.5° | 109.4° |
| C14 | C17 | H17B | 109.4° | 109.5° |
| C15 | C16 | C18 | 125.1° | 119.6° |
| C16 | C15 | H15 | 119.1° | 120.4° |
| C16 | C18 | C19 | 114.4° | 109.5° |
| C16 | C18 | H18 | 108.3° | 109.4° |
| C16 | C18 | H18A | 108.3° | 109.4° |
| C19 | C18 | H18 | 108.2° | 109.5° |
| C19 | C18 | H18A | 108.2° | 109.5° |
| C18 | C19 | H19 | 109.3° | 109.5° |
| C18 | C19 | H19A | 109.3° | 109.4° |
| C22 | N21 | C26 | 121.6° | 121.6° |
| N21 | C22 | N22 | 118.8° | 119.7° |
| N21 | C22 | C23 | 119.5° | 120.6° |
| N21 | C26 | C25 | 121.2° | 120.9° |
| N21 | C26 | C28 | 117.8° | 119.5° |
| N22 | C22 | C23 | 121.7° | 119.7° |
| C22 | N22 | HN22 | 109.5° | 120.0° |
| C22 | N22 | HN2A | 109.5° | 120.0° |
| C22 | C23 | C24 | 119.6° | 119.1° |
| C22 | C23 | H23 | 120.2° | 120.5° |
| C23 | C24 | C25 | 119.4° | 118.5° |
| C23 | C24 | C27 | 120.0° | 120.8° |
| C24 | C23 | H23 | 120.2° | 120.4° |
| C25 | C24 | C27 | 120.6° | 120.7° |
| C24 | C25 | C26 | 118.7° | 119.3° |
| C24 | C25 | H25 | 120.6° | 120.3° |
| C24 | C27 | H27 | 109.5° | 109.5° |
| C24 | C27 | H27A | 109.5° | 109.5° |
| C24 | C27 | H27B | 109.5° | 109.5° |
| C25 | C26 | C28 | 121.0° | 119.6° |
| C26 | C25 | H25 | 120.7° | 120.3° |
| C26 | C28 | C29 | 110.9° | 109.5° |
| C26 | C28 | H28 | 109.1° | 109.5° |
| C26 | C28 | H28A | 109.1° | 109.4° |
| C28 | C29 | N29 | 108.5° | 109.5° |
| C29 | C28 | H28 | 109.1° | 109.5° |
| C29 | C28 | H28A | 109.1° | 109.5° |
| C28 | C29 | H29 | 109.9° | 109.5° |
| N29 | C29 | H29 | 111.0° | 109.5° |
| C29 | N29 | HN29 | 109.5° | 111.0° |
| C29 | N29 | HN2B | 109.4° | 111.0° |
| HN12 | N12 | HN1A | 109.4° | 120.0° |
| H17 | C17 | H17A | 109.5° | 109.4° |
| H17 | C17 | H17B | 109.4° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| HN22 | N22 | HN2A | 109.5° | 120.0° |
| H27 | C27 | H27A | 109.5° | 109.4° |
| H27 | C27 | H27B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.4° | 109.5° |
| H28 | C28 | H28A | 109.5° | 109.5° |
| HN29 | N29 | HN2B | 109.5° | 111.0° |
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 | 179.4° | 179.9° |
| C1 | C2 | C3 | C4 | 1.1° | 0.1° |
| C2 | C1 | C6 | C5 | 1.4° | 0.1° |
| C2 | C1 | C6 | C29 | 180.0° | 180.0° |
| C1 | C2 | C19 | C18 | 149.5° | 90.0° |
| C1 | C2 | C3 | H3 | 178.9° | 180.0° |
| C1 | C2 | C19 | H19 | 90.4° | 150.0° |
| C1 | C2 | C19 | H19A | 29.4° | 29.9° |
| C6 | C1 | C2 | C3 | 1.6° | 0.0° |
| C6 | C1 | C2 | C19 | 178.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.1° |
| C1 | C6 | C5 | C29 | 178.6° | 179.9° |
| C1 | C6 | C29 | C28 | 99.2° | 100.0° |
| C1 | C6 | C29 | N29 | 143.3° | 140.0° |
| C1 | C6 | C5 | H5 | 179.4° | 179.9° |
| C1 | C6 | C29 | H29 | 19.9° | 20.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C19 | C18 | 31.0° | 90.1° |
| C3 | C2 | C1 | H1 | 178.4° | 179.7° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | C19 | H19 | 89.1° | 29.9° |
| C3 | C2 | C19 | H19A | 151.1° | 150.0° |
| C19 | C2 | C3 | C4 | 179.5° | 180.0° |
| C2 | C19 | C18 | C16 | 173.4° | 180.0° |
| C2 | C19 | C18 | H19 | 120.1° | 120.0° |
| C2 | C19 | C18 | H19A | 120.1° | 120.0° |
| C19 | C2 | C1 | H1 | 1.1° | 0.4° |
| C19 | C2 | C3 | H3 | 0.5° | 0.0° |
| C2 | C19 | C18 | H18 | 52.7° | 60.0° |
| C2 | C19 | C18 | H18A | 65.9° | 60.0° |
| C2 | C19 | H19 | H19A | 119.7° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | C29 | 179.2° | 179.9° |
| C5 | C4 | C3 | H3 | 179.7° | 179.9° |
| C5 | C6 | C29 | C28 | 79.4° | 80.1° |
| C5 | C6 | C29 | N29 | 38.1° | 39.9° |
| C5 | C6 | C1 | H1 | 178.6° | 179.6° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C6 | C29 | H29 | 161.6° | 159.9° |
| C6 | C29 | C28 | C26 | 166.9° | 175.0° |
| C6 | C29 | C28 | N29 | 119.0° | 120.0° |
| C6 | C29 | C28 | H29 | 119.5° | 120.0° |
| C6 | C29 | N29 | H29 | 123.2° | 119.9° |
| C29 | C6 | C1 | H1 | 0.0° | 0.3° |
| C29 | C6 | C5 | H5 | 0.8° | 0.1° |
| C6 | C29 | C28 | H28 | 72.9° | 65.0° |
| C6 | C29 | C28 | H28A | 46.7° | 55.0° |
| C6 | C29 | N29 | HN29 | 180.0° | 176.1° |
| C6 | C29 | N29 | HN2B | 60.0° | 60.1° |
| N11 | C12 | N12 | C13 | 178.4° | 179.9° |
| N11 | C12 | C13 | C14 | 0.7° | 0.1° |
| C12 | N11 | C16 | C15 | 0.7° | 0.1° |
| C12 | N11 | C16 | C18 | 177.5° | 180.0° |
| N11 | C12 | N12 | HN12 | 0.0° | 0.0° |
| N11 | C12 | N12 | HN1A | 120.0° | 180.0° |
| N11 | C12 | C13 | H13 | 179.3° | 180.0° |
| C16 | N11 | C12 | N12 | 178.2° | 180.0° |
| C16 | N11 | C12 | C13 | 0.2° | 0.1° |
| N11 | C16 | C15 | C14 | 0.2° | 0.1° |
| N11 | C16 | C15 | C18 | 178.1° | 179.9° |
| N11 | C16 | C18 | C19 | 136.1° | 54.9° |
| N11 | C16 | C15 | H15 | 179.8° | 180.0° |
| N11 | C16 | C18 | H18 | 103.2° | 65.1° |
| N11 | C16 | C18 | H18A | 15.4° | 175.0° |
| N12 | C12 | C13 | C14 | 179.1° | 180.0° |
| C12 | N12 | HN12 | HN1A | 120.0° | 180.0° |
| N12 | C12 | C13 | H13 | 0.9° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.2° | 0.1° |
| C12 | C13 | C14 | C17 | 179.0° | 180.0° |
| C13 | C12 | N12 | HN12 | 178.4° | 180.0° |
| C13 | C12 | N12 | HN1A | 58.4° | 0.0° |
| C13 | C14 | C15 | C17 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.1° |
| C13 | C14 | C15 | H15 | 179.3° | 180.0° |
| C13 | C14 | C17 | H17 | 89.9° | 90.0° |
| C13 | C14 | C17 | H17A | 150.1° | 150.1° |
| C13 | C14 | C17 | H17B | 30.1° | 30.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C18 | 177.9° | 180.0° |
| C15 | C14 | C13 | H13 | 178.8° | 180.0° |
| C15 | C14 | C17 | H17 | 89.9° | 89.9° |
| C15 | C14 | C17 | H17A | 30.1° | 30.0° |
| C15 | C14 | C17 | H17B | 150.1° | 150.0° |
| C17 | C14 | C15 | C16 | 179.4° | 180.0° |
| C17 | C14 | C13 | H13 | 1.0° | 0.1° |
| C17 | C14 | C15 | H15 | 0.5° | 0.0° |
| C14 | C17 | H17 | H17A | 120.0° | 119.9° |
| C14 | C17 | H17 | H17B | 120.0° | 120.0° |
| C14 | C17 | H17A | H17B | 120.0° | 120.0° |
| C15 | C16 | C18 | C19 | 45.8° | 125.0° |
| C15 | C16 | C18 | H18 | 74.9° | 115.0° |
| C15 | C16 | C18 | H18A | 166.5° | 4.9° |
| C16 | C18 | C19 | H18 | 120.7° | 120.0° |
| C16 | C18 | C19 | H18A | 120.7° | 120.0° |
| C18 | C16 | C15 | H15 | 2.1° | 0.1° |
| C16 | C18 | H18 | H18A | 117.8° | 119.9° |
| C16 | C18 | C19 | H19 | 53.3° | 60.0° |
| C16 | C18 | C19 | H19A | 66.5° | 60.0° |
| C19 | C18 | H18 | H18A | 117.7° | 120.0° |
| C18 | C19 | H19 | H19A | 119.7° | 120.0° |
| N21 | C22 | N22 | C23 | 178.8° | 180.0° |
| N21 | C22 | C23 | C24 | 0.7° | 0.0° |
| C22 | N21 | C26 | C25 | 0.8° | 0.0° |
| C22 | N21 | C26 | C28 | 179.2° | 180.0° |
| N21 | C22 | N22 | HN22 | 0.0° | 0.0° |
| N21 | C22 | N22 | HN2A | 120.0° | 180.0° |
| N21 | C22 | C23 | H23 | 179.3° | 180.0° |
| C26 | N21 | C22 | N22 | 179.4° | 179.9° |
| C26 | N21 | C22 | C23 | 0.6° | 0.0° |
| N21 | C26 | C25 | C24 | 1.0° | 0.0° |
| N21 | C26 | C25 | C28 | 178.4° | 180.0° |
| N21 | C26 | C28 | C29 | 78.6° | 55.0° |
| N21 | C26 | C25 | H25 | 179.0° | 179.9° |
| N21 | C26 | C28 | H28 | 161.2° | 65.0° |
| N21 | C26 | C28 | H28A | 41.6° | 175.0° |
| N22 | C22 | C23 | C24 | 179.5° | 180.0° |
| C22 | N22 | HN22 | HN2A | 120.0° | 180.0° |
| N22 | C22 | C23 | H23 | 0.5° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.9° | 0.0° |
| C22 | C23 | C24 | C27 | 179.9° | 180.0° |
| C23 | C22 | N22 | HN22 | 178.8° | 179.9° |
| C23 | C22 | N22 | HN2A | 58.8° | 0.0° |
| C23 | C24 | C25 | C27 | 179.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.0° | 0.0° |
| C23 | C24 | C25 | H25 | 178.9° | 179.9° |
| C23 | C24 | C27 | H27 | 89.5° | 90.0° |
| C23 | C24 | C27 | H27A | 150.5° | 150.0° |
| C23 | C24 | C27 | H27B | 30.5° | 30.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C28 | 179.4° | 180.0° |
| C25 | C24 | C23 | H23 | 179.1° | 180.0° |
| C25 | C24 | C27 | H27 | 89.5° | 90.0° |
| C25 | C24 | C27 | H27A | 30.5° | 30.0° |
| C25 | C24 | C27 | H27B | 150.5° | 150.0° |
| C27 | C24 | C25 | C26 | 180.0° | 180.0° |
| C27 | C24 | C23 | H23 | 0.1° | 0.0° |
| C27 | C24 | C25 | H25 | 0.0° | 0.0° |
| C24 | C27 | H27 | H27A | 120.0° | 120.0° |
| C24 | C27 | H27 | H27B | 120.0° | 120.0° |
| C24 | C27 | H27A | H27B | 120.0° | 120.0° |
| C25 | C26 | C28 | C29 | 102.9° | 125.0° |
| C25 | C26 | C28 | H28 | 17.3° | 115.0° |
| C25 | C26 | C28 | H28A | 136.8° | 5.0° |
| C26 | C28 | C29 | H28 | 120.2° | 120.0° |
| C26 | C28 | C29 | H28A | 120.2° | 120.0° |
| C26 | C28 | C29 | N29 | 74.1° | 65.0° |
| C28 | C26 | C25 | H25 | 0.6° | 0.0° |
| C26 | C28 | H28 | H28A | 119.3° | 120.0° |
| C26 | C28 | C29 | H29 | 47.3° | 55.0° |
| C28 | C29 | N29 | H29 | 120.8° | 120.0° |
| C29 | C28 | H28 | H28A | 119.4° | 120.0° |
| C28 | C29 | N29 | HN29 | 63.9° | 63.9° |
| C28 | C29 | N29 | HN2B | 56.1° | 60.0° |
| N29 | C29 | C28 | H28 | 46.1° | 55.0° |
| N29 | C29 | C28 | H28A | 165.7° | 175.0° |
| C29 | N29 | HN29 | HN2B | 120.0° | 123.9° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.1° |
| H17 | C17 | H17A | H17B | 120.0° | 120.1° |
| H18 | C18 | C19 | H19 | 67.5° | 60.0° |
| H18 | C18 | C19 | H19A | 172.8° | 180.0° |
| H18A | C18 | C19 | H19 | 174.0° | 180.0° |
| H18A | C18 | C19 | H19A | 54.2° | 60.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
| H28 | C28 | C29 | H29 | 167.6° | 175.0° |
| H28A | C28 | C29 | H29 | 72.9° | 65.0° |
| H29 | C29 | N29 | HN29 | 56.9° | 56.1° |
| H29 | C29 | N29 | HN2B | 176.8° | 180.0° |
