S7K
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 | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C19 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | 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 | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 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 | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| N21 | C22 | doub | 1.32Å | 1.35Å | Aromatic |
| N21 | C26 | sing | 1.32Å | 1.36Å | Aromatic |
| C22 | N22 | sing | 1.39Å | 1.35Å | |
| C22 | C23 | sing | 1.39Å | 1.41Å | 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 | 1.52Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C29 | N29 | sing | 1.47Å | 1.48Å | |
| 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 | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| 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 | |
| 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 | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| N22 | HN23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.5° | 120.0° |
| C1 | C2 | C3 | 118.9° | 119.9° |
| C1 | C2 | C19 | 118.9° | 120.0° |
| C2 | C1 | H1 | 119.3° | 120.0° |
| C1 | C6 | C5 | 119.8° | 120.0° |
| C1 | C6 | C29 | 119.4° | 120.0° |
| C6 | C1 | H1 | 119.2° | 120.0° |
| C3 | C2 | C19 | 122.1° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C2 | C3 | H3 | 119.8° | 119.9° |
| C2 | C19 | C18 | 105.8° | 109.5° |
| C2 | C19 | H19 | 110.4° | 109.4° |
| C2 | C19 | H19A | 110.4° | 109.4° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| C5 | C6 | C29 | 120.7° | 120.0° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C6 | C29 | C28 | 107.8° | 109.4° |
| C6 | C29 | N29 | 115.4° | 109.5° |
| C6 | C29 | H29 | 108.4° | 109.5° |
| C12 | N11 | C16 | 122.8° | 121.7° |
| N11 | C12 | C13 | 119.5° | 120.8° |
| N11 | C12 | H12 | 120.2° | 119.6° |
| N11 | C16 | C15 | 118.9° | 120.8° |
| N11 | C16 | C18 | 120.5° | 119.6° |
| C12 | C13 | C14 | 119.7° | 119.2° |
| C13 | C12 | H12 | 120.3° | 119.6° |
| C12 | C13 | H13 | 120.2° | 120.4° |
| C13 | C14 | C15 | 119.8° | 118.4° |
| C13 | C14 | C17 | 119.9° | 120.8° |
| C14 | C13 | H13 | 120.1° | 120.4° |
| C15 | C14 | C17 | 120.3° | 120.8° |
| C14 | C15 | C16 | 119.3° | 119.2° |
| C14 | C15 | H15 | 120.3° | 120.4° |
| C14 | C17 | H17 | 109.5° | 109.4° |
| C14 | C17 | H17A | 109.5° | 109.5° |
| C14 | C17 | H17B | 109.4° | 109.5° |
| C15 | C16 | C18 | 120.6° | 119.6° |
| C16 | C15 | H15 | 120.4° | 120.4° |
| C16 | C18 | C19 | 118.6° | 109.5° |
| C16 | C18 | H18 | 107.1° | 109.5° |
| C16 | C18 | H18A | 107.1° | 109.5° |
| C19 | C18 | H18 | 107.2° | 109.4° |
| C19 | C18 | H18A | 107.2° | 109.5° |
| C18 | C19 | H19 | 110.4° | 109.5° |
| C18 | C19 | H19A | 110.4° | 109.5° |
| C22 | N21 | C26 | 120.7° | 121.6° |
| N21 | C22 | N22 | 118.5° | 119.7° |
| N21 | C22 | C23 | 120.8° | 120.6° |
| N21 | C26 | C25 | 119.8° | 120.9° |
| N21 | C26 | C28 | 118.7° | 119.6° |
| N22 | C22 | C23 | 120.7° | 119.7° |
| C22 | N22 | HN22 | 109.5° | 120.0° |
| C22 | N22 | HN23 | 109.5° | 120.0° |
| C22 | C23 | C24 | 120.1° | 119.1° |
| C22 | C23 | H23 | 120.0° | 120.5° |
| C23 | C24 | C25 | 117.9° | 118.5° |
| C23 | C24 | C27 | 120.1° | 120.8° |
| C24 | C23 | H23 | 120.0° | 120.4° |
| C25 | C24 | C27 | 122.0° | 120.7° |
| C24 | C25 | C26 | 120.7° | 119.3° |
| C24 | C25 | H25 | 119.6° | 120.4° |
| C24 | C27 | H27 | 109.5° | 109.5° |
| C24 | C27 | H27A | 109.4° | 109.5° |
| C24 | C27 | H27B | 109.5° | 109.5° |
| C25 | C26 | C28 | 121.4° | 119.6° |
| C26 | C25 | H25 | 119.6° | 120.3° |
| C26 | C28 | C29 | 111.3° | 109.4° |
| C26 | C28 | H28 | 109.0° | 109.5° |
| C26 | C28 | H28A | 109.0° | 109.5° |
| C28 | C29 | N29 | 108.7° | 109.4° |
| C29 | C28 | H28 | 109.0° | 109.4° |
| C29 | C28 | H28A | 109.0° | 109.5° |
| C28 | C29 | H29 | 107.8° | 109.5° |
| N29 | C29 | H29 | 108.6° | 109.5° |
| C29 | N29 | HN29 | 109.5° | 111.0° |
| C29 | N29 | HN2B | 109.5° | 111.0° |
| 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° | 109.5° |
| H19 | C19 | H19A | 109.4° | 109.5° |
| 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° |
| HN29 | N29 | HN2B | 109.5° | 111.0° |
| HN22 | N22 | HN23 | 109.5° | 120.0° |
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 | 177.6° | 180.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.1° |
| C2 | C1 | C6 | C5 | 0.6° | 0.1° |
| C2 | C1 | C6 | C29 | 178.3° | 180.0° |
| C1 | C2 | C19 | C18 | 82.9° | 90.0° |
| C1 | C2 | C3 | H3 | 179.2° | 180.0° |
| C1 | C2 | C19 | H19 | 157.6° | 150.0° |
| C1 | C2 | C19 | H19A | 36.5° | 30.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | C19 | 177.3° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C1 | C6 | C5 | C29 | 177.7° | 179.9° |
| C1 | C6 | C29 | C28 | 105.6° | 100.0° |
| C1 | C6 | C29 | N29 | 16.0° | 140.0° |
| C1 | C6 | C5 | H5 | 179.5° | 179.9° |
| C1 | C6 | C29 | H29 | 137.9° | 19.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.8° | 0.0° |
| C3 | C2 | C19 | C18 | 94.7° | 90.0° |
| C3 | C2 | C1 | H1 | 179.6° | 179.7° |
| C2 | C3 | C4 | H4 | 178.2° | 179.9° |
| C3 | C2 | C19 | H19 | 24.7° | 30.0° |
| C3 | C2 | C19 | H19A | 145.8° | 150.0° |
| C19 | C2 | C3 | C4 | 178.4° | 180.0° |
| C2 | C19 | C18 | C16 | 176.1° | NaN° |
| C2 | C19 | C18 | H19 | 119.4° | 120.0° |
| C2 | C19 | C18 | H19A | 119.4° | 120.0° |
| C19 | C2 | C1 | H1 | 2.7° | 0.3° |
| C19 | C2 | C3 | H3 | 1.6° | 0.0° |
| C2 | C19 | C18 | H18 | 62.6° | 60.0° |
| C2 | C19 | C18 | H18A | 54.8° | 60.0° |
| C2 | C19 | H19 | H19A | 121.6° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.6° | 0.1° |
| C3 | C4 | C5 | H5 | 178.3° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | C29 | 177.2° | 179.9° |
| C5 | C4 | C3 | H3 | 178.2° | 180.0° |
| C5 | C6 | C29 | C28 | 72.1° | 79.9° |
| C5 | C6 | C29 | N29 | 166.3° | 40.1° |
| C5 | C6 | C1 | H1 | 179.5° | 179.6° |
| C6 | C5 | C4 | H4 | 178.4° | 179.8° |
| C5 | C6 | C29 | H29 | 44.3° | 160.1° |
| C6 | C29 | C28 | C26 | 90.4° | 175.0° |
| C6 | C29 | C28 | N29 | 125.7° | 120.0° |
| C6 | C29 | C28 | H29 | 116.8° | 120.0° |
| C6 | C29 | N29 | H29 | 121.9° | 120.1° |
| C29 | C6 | C1 | H1 | 1.7° | 0.3° |
| C29 | C6 | C5 | H5 | 2.8° | 0.1° |
| C6 | C29 | C28 | H28 | 29.9° | 55.0° |
| C6 | C29 | C28 | H28A | 149.3° | 65.0° |
| C6 | C29 | N29 | HN29 | 180.0° | 64.0° |
| C6 | C29 | N29 | HN2B | 60.0° | 60.0° |
| N11 | C12 | C13 | H12 | 180.0° | 180.0° |
| N11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | N11 | C16 | C15 | 1.7° | 0.0° |
| C12 | N11 | C16 | C18 | 179.4° | 180.0° |
| N11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C16 | N11 | C12 | C13 | 1.0° | 0.0° |
| N11 | C16 | C15 | C14 | 1.4° | 0.0° |
| N11 | C16 | C15 | C18 | 177.7° | 180.0° |
| N11 | C16 | C18 | C19 | 97.4° | 55.0° |
| C16 | N11 | C12 | H12 | 179.0° | 180.0° |
| N11 | C16 | C15 | H15 | 178.6° | 180.0° |
| N11 | C16 | C18 | H18 | 141.3° | 65.0° |
| N11 | C16 | C18 | H18A | 23.9° | 175.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C12 | C13 | C14 | C17 | 179.8° | 180.0° |
| C13 | C14 | C15 | C17 | 179.8° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C13 | C14 | C17 | H17 | 90.1° | 90.0° |
| C13 | C14 | C17 | H17A | 149.9° | 150.0° |
| C13 | C14 | C17 | H17B | 29.9° | 29.9° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C18 | 179.1° | 180.0° |
| C15 | C14 | C13 | H13 | 179.7° | 180.0° |
| C15 | C14 | C17 | H17 | 90.1° | 90.1° |
| C15 | C14 | C17 | H17A | 29.9° | 29.9° |
| C15 | C14 | C17 | H17B | 149.9° | 150.0° |
| C17 | C14 | C15 | C16 | 179.5° | 179.9° |
| C17 | C14 | C13 | H13 | 0.2° | 0.1° |
| C17 | C14 | C15 | H15 | 0.6° | 0.1° |
| C14 | C17 | H17 | H17A | 120.0° | 120.0° |
| C14 | C17 | H17 | H17B | 120.0° | 120.0° |
| C14 | C17 | H17A | H17B | 120.0° | 120.1° |
| C15 | C16 | C18 | C19 | 84.9° | 125.0° |
| C15 | C16 | C18 | H18 | 36.4° | 115.0° |
| C15 | C16 | C18 | H18A | 153.8° | 5.0° |
| C16 | C18 | C19 | H18 | 121.3° | 120.0° |
| C16 | C18 | C19 | H18A | 121.3° | 120.0° |
| C18 | C16 | C15 | H15 | 0.9° | 0.0° |
| C16 | C18 | H18 | H18A | 115.9° | 120.0° |
| C16 | C18 | C19 | H19 | 64.4° | 60.0° |
| C16 | C18 | C19 | H19A | 56.7° | 60.0° |
| C19 | C18 | H18 | H18A | 115.9° | 120.0° |
| C18 | C19 | H19 | H19A | 121.7° | 120.0° |
| N21 | C22 | N22 | C23 | 179.4° | 180.0° |
| N21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | N21 | C26 | C25 | 0.8° | 0.0° |
| C22 | N21 | C26 | C28 | 179.4° | 180.0° |
| N21 | C22 | C23 | H23 | 180.0° | 179.9° |
| N21 | C22 | N22 | HN22 | 0.0° | 0.1° |
| N21 | C22 | N22 | HN23 | 120.0° | 180.0° |
| C26 | N21 | C22 | N22 | 179.8° | 180.0° |
| C26 | N21 | C22 | C23 | 0.3° | 0.1° |
| N21 | C26 | C25 | C24 | 1.1° | 0.0° |
| N21 | C26 | C25 | C28 | 178.6° | 180.0° |
| N21 | C26 | C28 | C29 | 68.7° | 55.0° |
| N21 | C26 | C25 | H25 | 178.9° | 179.9° |
| N21 | C26 | C28 | H28 | 171.0° | 64.9° |
| N21 | C26 | C28 | H28A | 51.6° | 175.0° |
| N22 | C22 | C23 | C24 | 179.5° | 180.0° |
| N22 | C22 | C23 | H23 | 0.5° | 0.0° |
| C22 | N22 | HN22 | HN23 | 120.0° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.3° | 0.1° |
| C22 | C23 | C24 | C27 | 179.7° | 180.0° |
| C23 | C22 | N22 | HN22 | 179.5° | 179.9° |
| C23 | C22 | N22 | HN23 | 59.4° | 0.0° |
| C23 | C24 | C25 | C27 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 0.8° | 0.1° |
| C23 | C24 | C25 | H25 | 179.2° | 180.0° |
| C23 | C24 | C27 | H27 | 90.0° | 89.9° |
| C23 | C24 | C27 | H27A | 150.0° | 150.0° |
| C23 | C24 | C27 | H27B | 30.0° | 30.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C28 | 179.6° | 180.0° |
| C25 | C24 | C23 | H23 | 179.7° | 180.0° |
| C25 | C24 | C27 | H27 | 90.0° | 90.0° |
| C25 | C24 | C27 | H27A | 30.0° | 30.0° |
| C25 | C24 | C27 | H27B | 150.0° | 150.0° |
| C27 | C24 | C25 | C26 | 179.2° | 180.0° |
| C27 | C24 | C23 | H23 | 0.3° | 0.0° |
| C27 | C24 | C25 | H25 | 0.8° | 0.1° |
| C24 | C27 | H27 | H27A | 120.0° | 120.1° |
| C24 | C27 | H27 | H27B | 120.0° | 120.0° |
| C24 | C27 | H27A | H27B | 120.0° | 120.0° |
| C25 | C26 | C28 | C29 | 112.7° | 125.0° |
| C25 | C26 | C28 | H28 | 7.5° | 115.1° |
| C25 | C26 | C28 | H28A | 127.0° | 5.0° |
| C26 | C28 | C29 | H28 | 120.3° | 119.9° |
| C26 | C28 | C29 | H28A | 120.3° | 120.0° |
| C26 | C28 | C29 | N29 | 144.0° | 65.0° |
| C28 | C26 | C25 | H25 | 0.4° | 0.1° |
| C26 | C28 | H28 | H28A | 119.2° | 120.0° |
| C26 | C28 | C29 | H29 | 26.4° | 55.0° |
| C28 | C29 | N29 | H29 | 117.0° | 120.0° |
| C29 | C28 | H28 | H28A | 119.1° | 120.0° |
| C28 | C29 | N29 | HN29 | 58.9° | 176.1° |
| C28 | C29 | N29 | HN2B | 178.9° | 60.0° |
| N29 | C29 | C28 | H28 | 95.8° | 175.0° |
| N29 | C29 | C28 | H28A | 23.6° | 55.0° |
| C29 | N29 | HN29 | HN2B | 120.0° | 124.0° |
| H3 | C3 | C4 | H4 | 1.8° | 0.1° |
| H4 | C4 | C5 | H5 | 1.6° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 56.9° | 60.0° |
| H18 | C18 | C19 | H19A | 178.0° | 179.9° |
| H18A | C18 | C19 | H19 | 174.3° | 180.0° |
| H18A | C18 | C19 | H19A | 64.6° | 59.9° |
| H27 | C27 | H27A | H27B | 120.0° | 119.9° |
| H28 | C28 | C29 | H29 | 146.7° | 65.0° |
| H28A | C28 | C29 | H29 | 93.9° | 175.0° |
| H29 | C29 | N29 | HN29 | 58.1° | 56.1° |
| H29 | C29 | N29 | HN2B | 61.9° | 179.9° |
