S9T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | O23 | sing | 1.43Å | 1.41Å | |
| O23 | C15 | sing | 1.36Å | 1.41Å | |
| O22 | C24 | sing | 1.43Å | 1.40Å | |
| O22 | C14 | sing | 1.36Å | 1.40Å | |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| N10 | C1 | sing | 1.47Å | 1.47Å | |
| N10 | C9 | sing | 1.47Å | 1.52Å | |
| C11 | C9 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.51Å | 1.55Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C8 | C3 | doub | 1.38Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | O19 | sing | 1.36Å | 1.39Å | |
| C21 | O19 | sing | 1.43Å | 1.40Å | |
| C5 | O18 | sing | 1.36Å | 1.41Å | |
| O18 | C20 | sing | 1.43Å | 1.40Å | |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| N10 | H12 | sing | 1.01Å | 1.00Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | O23 | C15 | 112.9° | 117.0° |
| O23 | C25 | H20 | 109.5° | 109.5° |
| O23 | C25 | H21 | 109.5° | 109.5° |
| O23 | C25 | H22 | 109.4° | 109.5° |
| O23 | C15 | C14 | 120.1° | 120.1° |
| O23 | C15 | C16 | 119.4° | 120.1° |
| C24 | O22 | C14 | 113.8° | 117.0° |
| O22 | C24 | H24 | 109.5° | 109.5° |
| O22 | C24 | H25 | 109.5° | 109.5° |
| O22 | C24 | H26 | 109.5° | 109.5° |
| O22 | C14 | C15 | 119.0° | 120.1° |
| O22 | C14 | C13 | 121.1° | 120.1° |
| C14 | C15 | C16 | 120.6° | 119.8° |
| C15 | C14 | C13 | 119.9° | 119.9° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C15 | C16 | H19 | 120.1° | 120.0° |
| C14 | C13 | C12 | 119.3° | 120.0° |
| C14 | C13 | H23 | 120.4° | 120.0° |
| C16 | C17 | C12 | 120.1° | 120.1° |
| C16 | C17 | H18 | 119.9° | 119.9° |
| C17 | C16 | H19 | 120.2° | 120.0° |
| C13 | C12 | C17 | 120.4° | 120.2° |
| C13 | C12 | C11 | 120.7° | 119.9° |
| C12 | C13 | H23 | 120.3° | 120.0° |
| C17 | C12 | C11 | 119.0° | 119.9° |
| C12 | C17 | H18 | 120.0° | 120.0° |
| C12 | C11 | C9 | 112.1° | 109.5° |
| C12 | C11 | H10 | 108.8° | 109.5° |
| C12 | C11 | H11 | 108.8° | 109.5° |
| C1 | N10 | C9 | 114.8° | 110.3° |
| N10 | C1 | C2 | 112.6° | 108.5° |
| C1 | N10 | H12 | 108.1° | 111.0° |
| N10 | C1 | H14 | 108.7° | 109.6° |
| N10 | C1 | H15 | 108.7° | 109.6° |
| N10 | C9 | C11 | 108.1° | 109.2° |
| N10 | C9 | C8 | 112.4° | 110.5° |
| N10 | C9 | H9 | 109.6° | 109.3° |
| C9 | N10 | H12 | 108.1° | 111.0° |
| C11 | C9 | C8 | 107.9° | 109.3° |
| C11 | C9 | H9 | 109.7° | 109.2° |
| C9 | C11 | H10 | 108.8° | 109.4° |
| C9 | C11 | H11 | 108.8° | 109.5° |
| C1 | C2 | C3 | 110.5° | 110.0° |
| C2 | C1 | H14 | 108.7° | 109.6° |
| C2 | C1 | H15 | 108.7° | 109.6° |
| C1 | C2 | H16 | 109.2° | 109.4° |
| C1 | C2 | H17 | 109.2° | 109.4° |
| C9 | C8 | C3 | 123.1° | 121.8° |
| C9 | C8 | C7 | 117.3° | 118.3° |
| C8 | C9 | H9 | 109.1° | 109.3° |
| C2 | C3 | C8 | 122.3° | 121.6° |
| C2 | C3 | C4 | 117.2° | 118.4° |
| C3 | C2 | H16 | 109.2° | 109.4° |
| C3 | C2 | H17 | 109.2° | 109.4° |
| C3 | C8 | C7 | 119.6° | 119.8° |
| C8 | C3 | C4 | 120.6° | 120.0° |
| C8 | C7 | C6 | 119.6° | 120.4° |
| C8 | C7 | H8 | 120.2° | 119.8° |
| C3 | C4 | C5 | 119.7° | 120.4° |
| C3 | C4 | H7 | 120.1° | 119.8° |
| C7 | C6 | C5 | 120.8° | 119.7° |
| C7 | C6 | O19 | 120.1° | 120.2° |
| C6 | C7 | H8 | 120.2° | 119.8° |
| C4 | C5 | C6 | 119.8° | 119.7° |
| C4 | C5 | O18 | 120.0° | 120.2° |
| C5 | C4 | H7 | 120.1° | 119.8° |
| C5 | C6 | O19 | 119.2° | 120.1° |
| C6 | C5 | O18 | 120.2° | 120.2° |
| C6 | O19 | C21 | 116.3° | 117.0° |
| O19 | C21 | H1 | 109.5° | 109.4° |
| O19 | C21 | H2 | 109.5° | 109.5° |
| O19 | C21 | H3 | 109.5° | 109.5° |
| C5 | O18 | C20 | 114.4° | 117.0° |
| O18 | C20 | H4 | 109.5° | 109.5° |
| O18 | C20 | H5 | 109.5° | 109.4° |
| O18 | C20 | H6 | 109.5° | 109.5° |
| H1 | C21 | H2 | 109.5° | 109.5° |
| H1 | C21 | H3 | 109.5° | 109.5° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H6 | 109.4° | 109.5° |
| H5 | C20 | H6 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.4° | 109.8° |
| H16 | C2 | H17 | 109.5° | 109.2° |
| H20 | C25 | H21 | 109.5° | 109.5° |
| H20 | C25 | H22 | 109.4° | 109.5° |
| H21 | C25 | H22 | 109.5° | 109.4° |
| H24 | C24 | H25 | 109.5° | 109.5° |
| H24 | C24 | H26 | 109.5° | 109.5° |
| H25 | C24 | H26 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | O23 | C15 | C14 | 162.8° | 179.9° |
| C25 | O23 | C15 | C16 | 18.0° | 0.3° |
| O23 | C25 | H20 | H21 | 120.0° | 120.0° |
| O23 | C25 | H20 | H22 | 120.0° | 120.0° |
| O23 | C25 | H21 | H22 | 120.0° | 119.9° |
| O23 | C15 | C14 | O22 | 0.4° | 0.3° |
| O23 | C15 | C14 | C16 | 179.1° | 179.7° |
| O23 | C15 | C14 | C13 | 179.6° | 180.0° |
| O23 | C15 | C16 | C17 | 179.3° | 179.8° |
| O23 | C15 | C16 | H19 | 0.7° | 0.3° |
| C15 | O23 | C25 | H20 | 180.0° | 180.0° |
| C15 | O23 | C25 | H21 | 60.0° | 60.0° |
| C15 | O23 | C25 | H22 | 60.0° | 59.9° |
| C24 | O22 | C14 | C15 | 165.3° | 179.9° |
| C24 | O22 | C14 | C13 | 14.7° | 0.2° |
| O22 | C24 | H24 | H25 | 120.0° | 120.0° |
| O22 | C24 | H24 | H26 | 120.0° | 120.0° |
| O22 | C24 | H25 | H26 | 120.0° | 120.0° |
| O22 | C14 | C15 | C13 | 180.0° | 179.7° |
| O22 | C14 | C15 | C16 | 179.5° | 180.0° |
| O22 | C14 | C13 | C12 | 179.7° | 179.8° |
| O22 | C14 | C13 | H23 | 0.3° | 0.3° |
| C14 | O22 | C24 | H24 | 180.0° | 60.0° |
| C14 | O22 | C24 | H25 | 60.0° | 60.0° |
| C14 | O22 | C24 | H26 | 60.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C15 | C14 | C13 | C12 | 0.3° | 0.5° |
| C14 | C15 | C16 | H19 | 179.8° | 179.9° |
| C15 | C14 | C13 | H23 | 179.7° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.3° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.2° | 0.0° |
| C15 | C16 | C17 | H18 | 179.8° | 180.0° |
| C14 | C13 | C12 | H23 | 180.0° | 179.5° |
| C14 | C13 | C12 | C17 | 0.1° | 0.5° |
| C14 | C13 | C12 | C11 | 179.9° | 179.7° |
| C16 | C17 | C12 | C13 | 0.4° | 0.3° |
| C16 | C17 | C12 | H18 | 180.0° | 180.0° |
| C16 | C17 | C12 | C11 | 179.7° | 180.0° |
| C13 | C12 | C17 | C11 | 179.9° | 179.8° |
| C13 | C12 | C11 | C9 | 145.3° | 90.3° |
| C13 | C12 | C11 | H10 | 94.3° | 149.8° |
| C13 | C12 | C11 | H11 | 24.9° | 29.7° |
| C13 | C12 | C17 | H18 | 179.7° | 179.8° |
| C17 | C12 | C11 | C9 | 34.8° | 90.0° |
| C17 | C12 | C11 | H10 | 85.6° | 30.0° |
| C17 | C12 | C11 | H11 | 155.2° | 150.0° |
| C12 | C17 | C16 | H19 | 179.8° | 180.0° |
| C17 | C12 | C13 | H23 | 179.8° | 180.0° |
| C12 | C11 | C9 | N10 | 64.7° | 64.0° |
| C12 | C11 | C9 | H10 | 120.4° | 120.0° |
| C12 | C11 | C9 | H11 | 120.4° | 120.0° |
| C12 | C11 | C9 | C8 | 173.4° | 175.0° |
| C12 | C11 | C9 | H9 | 54.7° | 55.5° |
| C12 | C11 | H10 | H11 | 118.8° | 120.0° |
| C11 | C12 | C17 | H18 | 0.3° | 0.0° |
| C11 | C12 | C13 | H23 | 0.1° | 0.2° |
| C1 | N10 | C9 | H12 | 120.8° | 123.5° |
| C1 | N10 | C9 | C11 | 90.2° | 172.9° |
| N10 | C1 | C2 | H14 | 120.5° | 119.7° |
| N10 | C1 | C2 | H15 | 120.5° | 119.7° |
| C1 | N10 | C9 | C8 | 28.8° | 52.6° |
| N10 | C1 | C2 | C3 | 52.5° | 50.4° |
| C1 | N10 | C9 | H9 | 150.3° | 67.6° |
| N10 | C1 | H14 | H15 | 118.6° | 120.5° |
| N10 | C1 | C2 | H16 | 172.7° | 170.6° |
| N10 | C1 | C2 | H17 | 67.6° | 69.8° |
| N10 | C9 | C11 | C8 | 121.8° | 121.0° |
| N10 | C9 | C11 | H9 | 119.4° | 119.5° |
| C9 | N10 | C1 | C2 | 55.6° | 71.2° |
| N10 | C9 | C8 | H9 | 121.8° | 120.3° |
| N10 | C9 | C8 | C3 | 1.3° | 17.8° |
| N10 | C9 | C8 | C7 | 179.9° | 162.1° |
| N10 | C9 | C11 | H10 | 174.9° | 56.0° |
| N10 | C9 | C11 | H11 | 55.7° | 176.0° |
| C9 | N10 | C1 | H14 | 64.9° | 169.1° |
| C9 | N10 | C1 | H15 | 176.1° | 48.4° |
| C11 | C9 | C8 | H9 | 119.1° | 119.5° |
| C11 | C9 | C8 | C3 | 117.8° | 138.0° |
| C11 | C9 | C8 | C7 | 60.9° | 41.9° |
| C9 | C11 | H10 | H11 | 118.8° | 120.0° |
| C11 | C9 | N10 | H12 | 149.0° | 63.7° |
| C1 | C2 | C3 | H16 | 120.2° | 120.2° |
| C1 | C2 | C3 | H17 | 120.1° | 120.2° |
| C1 | C2 | C3 | C8 | 25.7° | 17.1° |
| C1 | C2 | C3 | C4 | 154.0° | 163.2° |
| C2 | C1 | N10 | H12 | 65.2° | 165.3° |
| C2 | C1 | H14 | H15 | 118.6° | 120.5° |
| C1 | C2 | H16 | H17 | 119.5° | 119.7° |
| C9 | C8 | C3 | C2 | 0.7° | 0.8° |
| C9 | C8 | C3 | C7 | 178.7° | 179.9° |
| C9 | C8 | C3 | C4 | 178.9° | 179.5° |
| C9 | C8 | C7 | C6 | 178.6° | 179.3° |
| C9 | C8 | C7 | H8 | 1.4° | 0.1° |
| C8 | C9 | C11 | H10 | 53.1° | 65.0° |
| C8 | C9 | C11 | H11 | 66.2° | 55.0° |
| C8 | C9 | N10 | H12 | 92.0° | 176.1° |
| C2 | C3 | C8 | C4 | 179.6° | 179.7° |
| C2 | C3 | C8 | C7 | 179.4° | 179.1° |
| C2 | C3 | C4 | C5 | 179.3° | 179.5° |
| C2 | C3 | C4 | H7 | 0.7° | 0.5° |
| C3 | C2 | C1 | H14 | 68.0° | 170.1° |
| C3 | C2 | C1 | H15 | 173.0° | 69.3° |
| C3 | C2 | H16 | H17 | 119.5° | 119.8° |
| C3 | C8 | C7 | C6 | 0.2° | 0.8° |
| C8 | C3 | C4 | C5 | 0.4° | 0.2° |
| C8 | C3 | C4 | H7 | 179.6° | 179.8° |
| C3 | C8 | C7 | H8 | 179.8° | 179.8° |
| C3 | C8 | C9 | H9 | 123.1° | 102.5° |
| C8 | C3 | C2 | H16 | 145.8° | 137.3° |
| C8 | C3 | C2 | H17 | 94.5° | 103.1° |
| C7 | C8 | C3 | C4 | 0.2° | 0.6° |
| C8 | C7 | C6 | H8 | 180.0° | 179.4° |
| C8 | C7 | C6 | C5 | 0.4° | 0.6° |
| C8 | C7 | C6 | O19 | 179.7° | 179.7° |
| C7 | C8 | C9 | H9 | 58.2° | 77.6° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | O18 | 179.9° | 179.9° |
| C4 | C3 | C2 | H16 | 33.8° | 43.0° |
| C4 | C3 | C2 | H17 | 85.9° | 76.6° |
| C7 | C6 | C5 | C4 | 0.2° | 0.2° |
| C7 | C6 | C5 | O19 | 179.3° | 179.7° |
| C7 | C6 | O19 | C21 | 8.8° | 0.3° |
| C7 | C6 | C5 | O18 | 179.7° | 179.8° |
| C4 | C5 | C6 | O18 | 179.9° | 179.9° |
| C4 | C5 | C6 | O19 | 179.5° | 179.9° |
| C4 | C5 | O18 | C20 | 52.2° | 0.1° |
| C5 | C6 | O19 | C21 | 171.9° | 180.0° |
| C6 | C5 | O18 | C20 | 127.9° | 180.0° |
| C6 | C5 | C4 | H7 | 179.8° | 180.0° |
| C5 | C6 | C7 | H8 | 179.6° | 180.0° |
| O19 | C6 | C5 | O18 | 0.4° | 0.1° |
| C6 | O19 | C21 | H1 | 180.0° | 60.0° |
| C6 | O19 | C21 | H2 | 60.0° | 180.0° |
| C6 | O19 | C21 | H3 | 60.0° | 60.0° |
| O19 | C6 | C7 | H8 | 0.3° | 0.3° |
| O19 | C21 | H1 | H2 | 120.0° | 120.0° |
| O19 | C21 | H1 | H3 | 120.0° | 120.0° |
| O19 | C21 | H2 | H3 | 120.0° | 120.0° |
| C5 | O18 | C20 | H4 | 180.0° | 180.0° |
| C5 | O18 | C20 | H5 | 60.0° | 60.0° |
| C5 | O18 | C20 | H6 | 60.0° | 60.0° |
| O18 | C5 | C4 | H7 | 0.1° | 0.1° |
| O18 | C20 | H4 | H5 | 120.0° | 120.0° |
| O18 | C20 | H4 | H6 | 120.0° | 120.0° |
| O18 | C20 | H5 | H6 | 120.0° | 120.0° |
| H1 | C21 | H2 | H3 | 120.0° | 120.0° |
| H4 | C20 | H5 | H6 | 119.9° | 120.0° |
| H9 | C9 | C11 | H10 | 65.7° | 175.5° |
| H9 | C9 | C11 | H11 | 175.1° | 64.5° |
| H9 | C9 | N10 | H12 | 29.5° | 55.8° |
| H12 | N10 | C1 | H14 | 174.4° | 45.6° |
| H12 | N10 | C1 | H15 | 55.3° | 75.0° |
| H14 | C1 | C2 | H16 | 52.2° | 69.7° |
| H14 | C1 | C2 | H17 | 171.9° | 49.9° |
| H15 | C1 | C2 | H16 | 66.9° | 50.9° |
| H15 | C1 | C2 | H17 | 52.9° | 170.5° |
| H18 | C17 | C16 | H19 | 0.2° | 0.0° |
| H20 | C25 | H21 | H22 | 120.0° | 120.0° |
| H24 | C24 | H25 | H26 | 120.0° | 120.0° |
