K6S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C10 | doub | 1.21Å | 1.23Å | |
| C6 | C10 | sing | 1.48Å | 1.50Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.52Å | |
| C10 | N1 | sing | 1.35Å | 1.33Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| N1 | C11 | sing | 1.46Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| N2 | C13 | sing | 1.47Å | 1.46Å | |
| N2 | C14 | sing | 1.47Å | 1.48Å | |
| C17 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H29 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C2 | C1 | C6 | 120.0° | 119.9° |
| C2 | C1 | H1 | 120.0° | 120.1° |
| C1 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | C4 | 120.6° | 120.3° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | H3 | 119.7° | 119.8° |
| C1 | C6 | C10 | 121.4° | 120.2° |
| C1 | C6 | C5 | 119.3° | 119.7° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C3 | C4 | C5 | 118.7° | 120.2° |
| C3 | C4 | C7 | 121.1° | 119.9° |
| C4 | C3 | H3 | 119.7° | 119.9° |
| O1 | C10 | C6 | 121.0° | 120.0° |
| O1 | C10 | N1 | 122.7° | 120.0° |
| C10 | C6 | C5 | 119.3° | 120.1° |
| C6 | C10 | N1 | 116.4° | 120.0° |
| C6 | C5 | C4 | 121.1° | 119.8° |
| C6 | C5 | H4 | 119.4° | 120.1° |
| C8 | C7 | C4 | 111.9° | 109.5° |
| C8 | C7 | C9 | 110.3° | 109.5° |
| C8 | C7 | H5 | 107.4° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.4° |
| C7 | C8 | H8 | 109.4° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.4° |
| C5 | C4 | C7 | 120.2° | 119.9° |
| C4 | C5 | H4 | 119.5° | 120.1° |
| C4 | C7 | C9 | 112.1° | 109.5° |
| C4 | C7 | H5 | 107.5° | 109.5° |
| C10 | N1 | C11 | 122.0° | 120.0° |
| C10 | N1 | H12 | 119.0° | 120.0° |
| C9 | C7 | H5 | 107.4° | 109.5° |
| C7 | C9 | H11 | 109.5° | 109.5° |
| C7 | C9 | H9 | 109.4° | 109.5° |
| C7 | C9 | H10 | 109.5° | 109.5° |
| N1 | C11 | C12 | 112.2° | 109.5° |
| C11 | N1 | H12 | 119.0° | 120.0° |
| N1 | C11 | H13 | 108.8° | 109.5° |
| N1 | C11 | H14 | 108.8° | 109.5° |
| C11 | C12 | C13 | 114.4° | 109.5° |
| C12 | C11 | H13 | 108.8° | 109.5° |
| C12 | C11 | H14 | 108.8° | 109.5° |
| C11 | C12 | H15 | 108.2° | 109.5° |
| C11 | C12 | H16 | 108.2° | 109.5° |
| C12 | C13 | N2 | 112.4° | 109.5° |
| C12 | C13 | H17 | 108.7° | 109.4° |
| C12 | C13 | H18 | 108.7° | 109.5° |
| C13 | C12 | H15 | 108.2° | 109.5° |
| C13 | C12 | H16 | 108.2° | 109.4° |
| C13 | N2 | C14 | 117.6° | 111.0° |
| N2 | C13 | H17 | 108.7° | 109.4° |
| N2 | C13 | H18 | 108.7° | 109.5° |
| C13 | N2 | H29 | 107.4° | 111.0° |
| N2 | C14 | C17 | 108.5° | 109.4° |
| N2 | C14 | C15 | 110.0° | 109.4° |
| N2 | C14 | C16 | 109.2° | 109.5° |
| C14 | N2 | H29 | 107.4° | 111.0° |
| C17 | C14 | C15 | 109.5° | 109.5° |
| C17 | C14 | C16 | 109.8° | 109.5° |
| C14 | C17 | H28 | 109.5° | 109.4° |
| C14 | C17 | H26 | 109.5° | 109.6° |
| C14 | C17 | H27 | 109.5° | 109.5° |
| C15 | C14 | C16 | 109.7° | 109.5° |
| C14 | C15 | H21 | 109.5° | 109.4° |
| C14 | C15 | H22 | 109.4° | 109.5° |
| C14 | C15 | H20 | 109.5° | 109.4° |
| C14 | C16 | H25 | 109.5° | 109.5° |
| C14 | C16 | H23 | 109.4° | 109.5° |
| C14 | C16 | H24 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H6 | 109.4° | 109.5° |
| H8 | C8 | H6 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.4° | 109.5° |
| H21 | C15 | H22 | 109.5° | 109.5° |
| H21 | C15 | H20 | 109.5° | 109.5° |
| H22 | C15 | H20 | 109.5° | 109.5° |
| H28 | C17 | H26 | 109.4° | 109.5° |
| H28 | C17 | H27 | 109.5° | 109.4° |
| H26 | C17 | H27 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.4° | 109.4° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H25 | C16 | H23 | 109.5° | 109.5° |
| H25 | C16 | H24 | 109.5° | 109.5° |
| H23 | C16 | H24 | 109.5° | 109.4° |
| H11 | C9 | H9 | 109.5° | 109.5° |
| H11 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C2 | C1 | C6 | C10 | 179.2° | 180.0° |
| C2 | C1 | C6 | C5 | 1.6° | 0.1° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C3 | C2 | C1 | C6 | 0.5° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.2° | 0.6° |
| C2 | C3 | C4 | C7 | 179.9° | 179.7° |
| C3 | C2 | C1 | H1 | 179.5° | 179.7° |
| C1 | C6 | C10 | O1 | 56.5° | 179.9° |
| C1 | C6 | C10 | C5 | 177.6° | 179.9° |
| C1 | C6 | C5 | C4 | 1.9° | 0.0° |
| C1 | C6 | C10 | N1 | 123.5° | 0.1° |
| C1 | C6 | C5 | H4 | 178.2° | 180.0° |
| C6 | C1 | C2 | H2 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.3° |
| C3 | C4 | C7 | C8 | 45.1° | 59.7° |
| C3 | C4 | C5 | C7 | 179.7° | 179.6° |
| C3 | C4 | C7 | C9 | 79.4° | 60.3° |
| C3 | C4 | C5 | H4 | 179.1° | 179.7° |
| C3 | C4 | C7 | H5 | 162.9° | 179.7° |
| C4 | C3 | C2 | H2 | 179.6° | 179.7° |
| O1 | C10 | C6 | N1 | 180.0° | 180.0° |
| O1 | C10 | C6 | C5 | 125.9° | 0.0° |
| O1 | C10 | N1 | C11 | 13.1° | 0.0° |
| O1 | C10 | N1 | H12 | 166.9° | 179.7° |
| C10 | C6 | C5 | C4 | 179.5° | 179.9° |
| C6 | C10 | N1 | C11 | 166.9° | 180.0° |
| C6 | C10 | N1 | H12 | 13.1° | 0.3° |
| C10 | C6 | C5 | H4 | 0.5° | 0.0° |
| C10 | C6 | C1 | H1 | 0.8° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C7 | 178.7° | 180.0° |
| C5 | C6 | C10 | N1 | 54.1° | 180.0° |
| C5 | C6 | C1 | H1 | 178.4° | 180.0° |
| C8 | C7 | C4 | C5 | 134.6° | 120.0° |
| C8 | C7 | C4 | C9 | 124.5° | 120.0° |
| C8 | C7 | C4 | H5 | 117.7° | 120.0° |
| C8 | C7 | C9 | H5 | 116.7° | 120.0° |
| C7 | C8 | H7 | H8 | 120.0° | 120.0° |
| C7 | C8 | H7 | H6 | 120.0° | 120.0° |
| C7 | C8 | H8 | H6 | 120.0° | 120.0° |
| C8 | C7 | C9 | H11 | 180.0° | 180.0° |
| C8 | C7 | C9 | H9 | 60.0° | 59.9° |
| C8 | C7 | C9 | H10 | 60.0° | 60.0° |
| C5 | C4 | C7 | C9 | 101.0° | 120.0° |
| C5 | C4 | C7 | H5 | 16.8° | 0.0° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C4 | C7 | C9 | H5 | 117.8° | 120.0° |
| C7 | C4 | C5 | H4 | 1.2° | 0.1° |
| C4 | C7 | C8 | H7 | 180.0° | 60.0° |
| C4 | C7 | C8 | H8 | 60.0° | 60.0° |
| C4 | C7 | C8 | H6 | 60.0° | 180.0° |
| C7 | C4 | C3 | H3 | 0.1° | 0.3° |
| C4 | C7 | C9 | H11 | 54.6° | 60.0° |
| C4 | C7 | C9 | H9 | 174.6° | 180.0° |
| C4 | C7 | C9 | H10 | 65.4° | 60.0° |
| C10 | N1 | C11 | H12 | 180.0° | 179.7° |
| C10 | N1 | C11 | C12 | 100.8° | 179.7° |
| C10 | N1 | C11 | H13 | 138.8° | 60.2° |
| C10 | N1 | C11 | H14 | 19.6° | 59.7° |
| C9 | C7 | C8 | H7 | 54.5° | 179.9° |
| C9 | C7 | C8 | H8 | 174.5° | 60.0° |
| C9 | C7 | C8 | H6 | 65.4° | 60.0° |
| C7 | C9 | H11 | H9 | 120.0° | 120.0° |
| C7 | C9 | H11 | H10 | 120.0° | 120.0° |
| C7 | C9 | H9 | H10 | 120.0° | 120.0° |
| N1 | C11 | C12 | H13 | 120.4° | 120.1° |
| N1 | C11 | C12 | H14 | 120.4° | 120.0° |
| N1 | C11 | C12 | C13 | 68.8° | 180.0° |
| N1 | C11 | H13 | H14 | 118.7° | 120.0° |
| N1 | C11 | C12 | H15 | 170.5° | 60.0° |
| N1 | C11 | C12 | H16 | 52.0° | 60.0° |
| C11 | C12 | C13 | H15 | 120.7° | 120.0° |
| C11 | C12 | C13 | H16 | 120.8° | 120.0° |
| C11 | C12 | C13 | N2 | 69.6° | 180.0° |
| C12 | C11 | N1 | H12 | 79.2° | 0.0° |
| C11 | C12 | C13 | H17 | 50.9° | 60.1° |
| C11 | C12 | C13 | H18 | 169.9° | 60.0° |
| C12 | C11 | H13 | H14 | 118.7° | 120.0° |
| C11 | C12 | H15 | H16 | 117.7° | 120.0° |
| C12 | C13 | N2 | H17 | 120.4° | 119.9° |
| C12 | C13 | N2 | H18 | 120.5° | 120.0° |
| C12 | C13 | N2 | C14 | 152.1° | 180.0° |
| C12 | C13 | H17 | H18 | 118.6° | 120.0° |
| C13 | C12 | C11 | H13 | 51.6° | 60.0° |
| C13 | C12 | C11 | H14 | 170.8° | 59.9° |
| C13 | C12 | H15 | H16 | 117.7° | 119.9° |
| C12 | C13 | N2 | H29 | 31.0° | 56.1° |
| C13 | N2 | C14 | H29 | 121.1° | 123.9° |
| C13 | N2 | C14 | C17 | 179.7° | 60.0° |
| C13 | N2 | C14 | C15 | 60.5° | 180.0° |
| C13 | N2 | C14 | C16 | 60.0° | 60.0° |
| N2 | C13 | H17 | H18 | 118.7° | 120.0° |
| N2 | C13 | C12 | H15 | 169.7° | 60.0° |
| N2 | C13 | C12 | H16 | 51.2° | 60.0° |
| N2 | C14 | C17 | C15 | 120.1° | 120.0° |
| N2 | C14 | C17 | C16 | 119.3° | 120.0° |
| N2 | C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | N2 | C13 | H17 | 87.4° | 60.0° |
| C14 | N2 | C13 | H18 | 31.7° | 60.0° |
| N2 | C14 | C15 | H21 | 180.0° | 60.0° |
| N2 | C14 | C15 | H22 | 60.0° | 60.0° |
| N2 | C14 | C15 | H20 | 60.0° | 180.0° |
| N2 | C14 | C17 | H28 | 180.0° | 179.9° |
| N2 | C14 | C17 | H26 | 60.0° | 60.0° |
| N2 | C14 | C17 | H27 | 60.0° | 60.0° |
| N2 | C14 | C16 | H25 | 180.0° | 180.0° |
| N2 | C14 | C16 | H23 | 60.0° | 60.0° |
| N2 | C14 | C16 | H24 | 60.0° | 60.0° |
| C17 | C14 | C15 | C16 | 120.6° | 120.0° |
| C17 | C14 | C15 | H21 | 60.8° | 60.0° |
| C17 | C14 | C15 | H22 | 179.2° | 180.0° |
| C17 | C14 | C15 | H20 | 59.2° | 60.0° |
| C14 | C17 | H28 | H26 | 120.0° | 120.1° |
| C14 | C17 | H28 | H27 | 120.0° | 120.0° |
| C14 | C17 | H26 | H27 | 120.0° | 120.1° |
| C17 | C14 | C16 | H25 | 61.1° | 60.1° |
| C17 | C14 | C16 | H23 | 58.9° | 179.9° |
| C17 | C14 | C16 | H24 | 178.9° | 60.0° |
| C17 | C14 | N2 | H29 | 59.1° | 64.0° |
| C14 | C15 | H21 | H22 | 120.0° | 120.0° |
| C14 | C15 | H21 | H20 | 120.0° | 119.9° |
| C14 | C15 | H22 | H20 | 120.0° | 120.0° |
| C15 | C14 | C17 | H28 | 59.9° | 60.0° |
| C15 | C14 | C17 | H26 | 60.1° | 180.0° |
| C15 | C14 | C17 | H27 | 179.8° | 59.9° |
| C15 | C14 | C16 | H25 | 59.3° | 60.0° |
| C15 | C14 | C16 | H23 | 179.3° | 60.0° |
| C15 | C14 | C16 | H24 | 60.7° | 179.9° |
| C15 | C14 | N2 | H29 | 60.7° | 56.0° |
| C16 | C14 | C15 | H21 | 59.8° | 180.0° |
| C16 | C14 | C15 | H22 | 60.2° | 60.0° |
| C16 | C14 | C15 | H20 | 179.8° | 60.0° |
| C16 | C14 | C17 | H28 | 60.7° | 60.1° |
| C16 | C14 | C17 | H26 | 179.3° | 60.0° |
| C16 | C14 | C17 | H27 | 59.3° | 180.0° |
| C14 | C16 | H25 | H23 | 120.0° | 120.0° |
| C14 | C16 | H25 | H24 | 120.0° | 120.0° |
| C14 | C16 | H23 | H24 | 120.0° | 120.0° |
| C16 | C14 | N2 | H29 | 178.8° | 176.1° |
| H12 | N1 | C11 | H13 | 41.2° | 120.1° |
| H12 | N1 | C11 | H14 | 160.4° | 120.0° |
| H5 | C7 | C8 | H7 | 62.2° | 60.0° |
| H5 | C7 | C8 | H8 | 57.8° | 180.0° |
| H5 | C7 | C8 | H6 | 177.8° | 60.0° |
| H5 | C7 | C9 | H11 | 63.2° | 60.0° |
| H5 | C7 | C9 | H9 | 56.8° | 60.0° |
| H5 | C7 | C9 | H10 | 176.7° | 180.0° |
| H7 | C8 | H8 | H6 | 119.9° | 120.1° |
| H17 | C13 | C12 | H15 | 69.9° | 60.0° |
| H17 | C13 | C12 | H16 | 171.6° | 180.0° |
| H17 | C13 | N2 | H29 | 151.4° | 176.0° |
| H18 | C13 | C12 | H15 | 49.2° | 180.0° |
| H18 | C13 | C12 | H16 | 69.3° | 60.0° |
| H18 | C13 | N2 | H29 | 89.5° | 63.9° |
| H21 | C15 | H22 | H20 | 120.0° | 120.1° |
| H28 | C17 | H26 | H27 | 120.0° | 119.9° |
| H1 | C1 | C2 | H2 | 0.5° | 0.0° |
| H13 | C11 | C12 | H15 | 69.1° | 60.0° |
| H13 | C11 | C12 | H16 | 172.4° | 179.9° |
| H14 | C11 | C12 | H15 | 50.1° | 180.0° |
| H14 | C11 | C12 | H16 | 68.4° | 60.0° |
| H25 | C16 | H23 | H24 | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 0.4° | 0.3° |
| H11 | C9 | H9 | H10 | 120.0° | 120.0° |
