A9S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C10 | doub | 1.22Å | 1.24Å | |
| C10 | O1 | sing | 1.35Å | 1.25Å | |
| C10 | C11 | sing | 1.42Å | 1.48Å | |
| C11 | C12 | doub | 1.35Å | 1.34Å | |
| C12 | C15 | sing | 1.51Å | 1.51Å | |
| C12 | C8 | sing | 1.46Å | 1.49Å | |
| C8 | C9 | doub | 1.34Å | 1.33Å | |
| O4 | C5 | sing | 1.43Å | 1.42Å | |
| C7 | C4 | sing | 1.51Å | 1.50Å | |
| C9 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.50Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | doub | 1.33Å | 1.34Å | |
| C14 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C13 | sing | 1.53Å | 1.53Å | |
| C6 | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.52Å | 1.51Å | |
| C2 | O2 | doub | 1.21Å | 1.22Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| O4 | H8 | sing | 0.97Å | 0.95Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C10 | O1 | 119.6° | 120.0° |
| O3 | C10 | C11 | 116.1° | 120.0° |
| O1 | C10 | C11 | 124.4° | 119.9° |
| C10 | O1 | H1 | 109.5° | 113.9° |
| C10 | C11 | C12 | 125.6° | 120.0° |
| C10 | C11 | H2 | 117.2° | 120.0° |
| C11 | C12 | C15 | 116.6° | 120.0° |
| C11 | C12 | C8 | 122.0° | 120.0° |
| C12 | C11 | H2 | 117.2° | 120.0° |
| C15 | C12 | C8 | 121.4° | 120.0° |
| C12 | C15 | H3 | 109.5° | 109.4° |
| C12 | C15 | H4 | 109.5° | 109.5° |
| C12 | C15 | H5 | 109.5° | 109.4° |
| C12 | C8 | C9 | 122.7° | 120.0° |
| C12 | C8 | H6 | 118.6° | 120.0° |
| C8 | C9 | C5 | 121.2° | 120.0° |
| C9 | C8 | H6 | 118.6° | 120.0° |
| C8 | C9 | H7 | 119.4° | 120.0° |
| O4 | C5 | C9 | 111.0° | 109.1° |
| O4 | C5 | C4 | 107.6° | 109.2° |
| O4 | C5 | C6 | 107.2° | 109.1° |
| C5 | O4 | H8 | 109.5° | 114.0° |
| C7 | C4 | C5 | 118.4° | 118.4° |
| C7 | C4 | C3 | 120.7° | 118.4° |
| C4 | C7 | H17 | 109.5° | 109.5° |
| C4 | C7 | H18 | 109.5° | 109.5° |
| C4 | C7 | H19 | 109.5° | 109.4° |
| C9 | C5 | C4 | 105.8° | 109.1° |
| C9 | C5 | C6 | 112.8° | 109.1° |
| C5 | C9 | H7 | 119.4° | 120.1° |
| C4 | C5 | C6 | 112.4° | 111.2° |
| C5 | C4 | C3 | 120.9° | 123.2° |
| C5 | C6 | C14 | 110.4° | 109.6° |
| C5 | C6 | C13 | 110.5° | 109.6° |
| C5 | C6 | C1 | 111.0° | 109.0° |
| C4 | C3 | C2 | 121.1° | 120.6° |
| C4 | C3 | H20 | 119.4° | 119.7° |
| C14 | C6 | C13 | 106.4° | 109.5° |
| C14 | C6 | C1 | 108.6° | 109.6° |
| C6 | C14 | H9 | 109.5° | 109.5° |
| C6 | C14 | H10 | 109.5° | 109.5° |
| C6 | C14 | H11 | 109.5° | 109.4° |
| C13 | C6 | C1 | 109.9° | 109.5° |
| C6 | C13 | H12 | 109.5° | 109.4° |
| C6 | C13 | H13 | 109.5° | 109.4° |
| C6 | C13 | H14 | 109.4° | 109.5° |
| C6 | C1 | C2 | 109.4° | 107.3° |
| C6 | C1 | H15 | 109.5° | 109.9° |
| C6 | C1 | H16 | 109.5° | 109.9° |
| C3 | C2 | C1 | 120.4° | 117.8° |
| C3 | C2 | O2 | 119.5° | 121.1° |
| C2 | C3 | H20 | 119.5° | 119.7° |
| C1 | C2 | O2 | 120.2° | 121.2° |
| C2 | C1 | H15 | 109.5° | 109.8° |
| C2 | C1 | H16 | 109.5° | 109.9° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.4° | 109.5° |
| H9 | C14 | H11 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.4° |
| H12 | C13 | H14 | 109.4° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.9° |
| H17 | C7 | H18 | 109.5° | 109.5° |
| H17 | C7 | H19 | 109.5° | 109.4° |
| H18 | C7 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C10 | O1 | C11 | 178.2° | 179.7° |
| O3 | C10 | C11 | C12 | 173.7° | 6.7° |
| O3 | C10 | O1 | H1 | 0.0° | 0.1° |
| O3 | C10 | C11 | H2 | 6.2° | 173.3° |
| O1 | C10 | C11 | C12 | 4.5° | 173.0° |
| O1 | C10 | C11 | H2 | 175.5° | 7.0° |
| C10 | C11 | C12 | H2 | 180.0° | 180.0° |
| C10 | C11 | C12 | C15 | 178.6° | 170.7° |
| C10 | C11 | C12 | C8 | 2.6° | 9.3° |
| C11 | C10 | O1 | H1 | 178.2° | 179.7° |
| C11 | C12 | C15 | C8 | 178.8° | 180.0° |
| C11 | C12 | C8 | C9 | 175.9° | 173.9° |
| C11 | C12 | C15 | H3 | 180.0° | 90.0° |
| C11 | C12 | C15 | H4 | 60.0° | 150.0° |
| C11 | C12 | C15 | H5 | 60.0° | 30.0° |
| C11 | C12 | C8 | H6 | 4.1° | 6.1° |
| C15 | C12 | C8 | C9 | 2.9° | 6.1° |
| C15 | C12 | C11 | H2 | 1.4° | 9.3° |
| C12 | C15 | H3 | H4 | 120.0° | 120.0° |
| C12 | C15 | H3 | H5 | 120.0° | 119.9° |
| C12 | C15 | H4 | H5 | 120.0° | 120.0° |
| C15 | C12 | C8 | H6 | 177.2° | 173.9° |
| C12 | C8 | C9 | H6 | 180.0° | 180.0° |
| C12 | C8 | C9 | C5 | 179.0° | 180.0° |
| C8 | C12 | C11 | H2 | 177.4° | 170.7° |
| C8 | C12 | C15 | H3 | 1.2° | 90.0° |
| C8 | C12 | C15 | H4 | 118.8° | 30.0° |
| C8 | C12 | C15 | H5 | 121.2° | 150.0° |
| C12 | C8 | C9 | H7 | 1.0° | 0.0° |
| C8 | C9 | C5 | O4 | 4.9° | 0.7° |
| C8 | C9 | C5 | H7 | 180.0° | 180.0° |
| C8 | C9 | C5 | C4 | 111.6° | 120.0° |
| C8 | C9 | C5 | C6 | 125.1° | 118.3° |
| O4 | C5 | C4 | C7 | 37.7° | 81.6° |
| O4 | C5 | C9 | C4 | 116.4° | 119.3° |
| O4 | C5 | C9 | C6 | 120.3° | 119.1° |
| O4 | C5 | C4 | C6 | 117.7° | 120.4° |
| O4 | C5 | C4 | C3 | 143.2° | 98.4° |
| O4 | C5 | C6 | C14 | 67.8° | 172.4° |
| O4 | C5 | C6 | C13 | 49.6° | 52.2° |
| O4 | C5 | C6 | C1 | 171.7° | 67.7° |
| O4 | C5 | C9 | H7 | 175.1° | 179.2° |
| C7 | C4 | C5 | C9 | 81.0° | 37.7° |
| C7 | C4 | C5 | C3 | 179.1° | 180.0° |
| C7 | C4 | C5 | C6 | 155.4° | 158.1° |
| C7 | C4 | C3 | C2 | 177.0° | 179.6° |
| C4 | C7 | H17 | H18 | 120.0° | 120.0° |
| C4 | C7 | H17 | H19 | 120.0° | 119.9° |
| C4 | C7 | H18 | H19 | 120.0° | 120.0° |
| C7 | C4 | C3 | H20 | 3.0° | 0.4° |
| C9 | C5 | C4 | C6 | 123.5° | 120.4° |
| C9 | C5 | C4 | C3 | 98.1° | 142.3° |
| C9 | C5 | C6 | C14 | 54.7° | 53.2° |
| C9 | C5 | C6 | C13 | 172.1° | 67.0° |
| C9 | C5 | C6 | C1 | 65.8° | 173.2° |
| C5 | C9 | C8 | H6 | 1.0° | 0.0° |
| C9 | C5 | O4 | H8 | 180.0° | 60.1° |
| C4 | C5 | C6 | C14 | 174.2° | 67.2° |
| C4 | C5 | C6 | C13 | 68.4° | 172.6° |
| C4 | C5 | C6 | C1 | 53.7° | 52.8° |
| C5 | C4 | C3 | C2 | 2.1° | 0.4° |
| C4 | C5 | C9 | H7 | 68.4° | 60.0° |
| C4 | C5 | O4 | H8 | 64.7° | 59.1° |
| C5 | C4 | C7 | H17 | 180.0° | 90.0° |
| C5 | C4 | C7 | H18 | 60.0° | 150.0° |
| C5 | C4 | C7 | H19 | 60.0° | 30.0° |
| C5 | C4 | C3 | H20 | 177.9° | 179.6° |
| C6 | C5 | C4 | C3 | 25.5° | 22.0° |
| C5 | C6 | C14 | C13 | 119.9° | 120.2° |
| C5 | C6 | C14 | C1 | 121.9° | 119.6° |
| C5 | C6 | C13 | C1 | 122.8° | 119.5° |
| C5 | C6 | C1 | C2 | 53.2° | 61.9° |
| C6 | C5 | C9 | H7 | 54.8° | 61.7° |
| C6 | C5 | O4 | H8 | 56.4° | 179.2° |
| C5 | C6 | C14 | H9 | 180.0° | 60.0° |
| C5 | C6 | C14 | H10 | 60.0° | 180.0° |
| C5 | C6 | C14 | H11 | 60.0° | 60.0° |
| C5 | C6 | C13 | H12 | 180.0° | 60.1° |
| C5 | C6 | C13 | H13 | 60.0° | 180.0° |
| C5 | C6 | C13 | H14 | 60.0° | 60.0° |
| C5 | C6 | C1 | H15 | 173.2° | 57.5° |
| C5 | C6 | C1 | H16 | 66.8° | 178.6° |
| C4 | C3 | C2 | H20 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 1.0° | 11.4° |
| C4 | C3 | C2 | O2 | 178.8° | 168.6° |
| C3 | C4 | C7 | H17 | 0.9° | 90.0° |
| C3 | C4 | C7 | H18 | 119.1° | 30.0° |
| C3 | C4 | C7 | H19 | 120.9° | 150.0° |
| C14 | C6 | C13 | C1 | 117.4° | 120.3° |
| C14 | C6 | C1 | C2 | 174.7° | 58.0° |
| C6 | C14 | H9 | H10 | 120.0° | 120.0° |
| C6 | C14 | H9 | H11 | 120.0° | 120.0° |
| C6 | C14 | H10 | H11 | 120.0° | 120.0° |
| C14 | C6 | C13 | H12 | 60.2° | 60.1° |
| C14 | C6 | C13 | H13 | 179.8° | 59.8° |
| C14 | C6 | C13 | H14 | 59.8° | 179.8° |
| C14 | C6 | C1 | H15 | 65.3° | 177.4° |
| C14 | C6 | C1 | H16 | 54.7° | 61.5° |
| C13 | C6 | C1 | C2 | 69.3° | 178.2° |
| C13 | C6 | C14 | H9 | 60.1° | 179.8° |
| C13 | C6 | C14 | H10 | 59.8° | 59.8° |
| C13 | C6 | C14 | H11 | 179.9° | 60.2° |
| C6 | C13 | H12 | H13 | 120.0° | 119.9° |
| C6 | C13 | H12 | H14 | 120.0° | 120.0° |
| C6 | C13 | H13 | H14 | 120.0° | 120.0° |
| C13 | C6 | C1 | H15 | 50.7° | 62.4° |
| C13 | C6 | C1 | H16 | 170.7° | 58.8° |
| C6 | C1 | C2 | C3 | 27.2° | 41.9° |
| C6 | C1 | C2 | H15 | 120.0° | 119.5° |
| C6 | C1 | C2 | H16 | 120.0° | 119.5° |
| C6 | C1 | C2 | O2 | 153.1° | 138.1° |
| C1 | C6 | C14 | H9 | 58.1° | 59.6° |
| C1 | C6 | C14 | H10 | 178.1° | 60.4° |
| C1 | C6 | C14 | H11 | 61.9° | 179.6° |
| C1 | C6 | C13 | H12 | 57.2° | 179.6° |
| C1 | C6 | C13 | H13 | 62.8° | 60.5° |
| C1 | C6 | C13 | H14 | 177.2° | 59.6° |
| C6 | C1 | H15 | H16 | 120.0° | 121.1° |
| C3 | C2 | C1 | O2 | 179.7° | 180.0° |
| C3 | C2 | C1 | H15 | 147.2° | 77.6° |
| C3 | C2 | C1 | H16 | 92.8° | 161.4° |
| C2 | C1 | H15 | H16 | 120.0° | 121.0° |
| C1 | C2 | C3 | H20 | 179.1° | 168.6° |
| O2 | C2 | C1 | H15 | 33.1° | 102.4° |
| O2 | C2 | C1 | H16 | 87.0° | 18.6° |
| O2 | C2 | C3 | H20 | 1.2° | 11.4° |
| H3 | C15 | H4 | H5 | 120.0° | 120.0° |
| H6 | C8 | C9 | H7 | 179.0° | 180.0° |
| H9 | C14 | H10 | H11 | 120.0° | 120.0° |
| H12 | C13 | H13 | H14 | 120.0° | 120.1° |
| H17 | C7 | H18 | H19 | 120.0° | 120.0° |
