SOU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| C2 | O2 | sing | 1.34Å | 1.32Å | |
| C2 | O1 | doub | 1.21Å | 1.19Å | |
| O2 | C3 | sing | 1.45Å | 1.44Å | |
| C12 | C10 | sing | 1.51Å | 1.49Å | |
| C10 | C9 | doub | 1.31Å | 1.32Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | doub | 1.31Å | 1.33Å | |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| C5 | C7 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O2 | 112.1° | 120.0° |
| C1 | C2 | O1 | 124.5° | 120.0° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.4° | 109.5° |
| C11 | C10 | C12 | 114.4° | 120.0° |
| C11 | C10 | C9 | 123.0° | 120.0° |
| C10 | C11 | H19 | 109.5° | 109.5° |
| C10 | C11 | H20 | 109.5° | 109.5° |
| C10 | C11 | H21 | 109.4° | 109.4° |
| O2 | C2 | O1 | 123.4° | 120.0° |
| C2 | O2 | C3 | 116.5° | 117.0° |
| O2 | C3 | C4 | 110.9° | 109.5° |
| O2 | C3 | H15 | 109.1° | 109.4° |
| O2 | C3 | H16 | 109.1° | 109.5° |
| C12 | C10 | C9 | 122.7° | 120.0° |
| C10 | C12 | H22 | 109.5° | 109.4° |
| C10 | C12 | H23 | 109.5° | 109.4° |
| C10 | C12 | H24 | 109.4° | 109.5° |
| C10 | C9 | C8 | 128.2° | 120.0° |
| C10 | C9 | H17 | 115.9° | 120.0° |
| C3 | C4 | C5 | 123.6° | 120.0° |
| C3 | C4 | H1 | 118.2° | 120.0° |
| C4 | C3 | H15 | 109.1° | 109.5° |
| C4 | C3 | H16 | 109.1° | 109.5° |
| C4 | C5 | C7 | 121.8° | 120.0° |
| C4 | C5 | C6 | 122.9° | 120.0° |
| C5 | C4 | H1 | 118.2° | 120.0° |
| C9 | C8 | C7 | 113.0° | 109.4° |
| C9 | C8 | H9 | 108.6° | 109.5° |
| C9 | C8 | H10 | 108.6° | 109.5° |
| C8 | C9 | H17 | 115.9° | 120.0° |
| C8 | C7 | C5 | 111.9° | 109.5° |
| C8 | C7 | H7 | 108.9° | 109.4° |
| C8 | C7 | H8 | 108.9° | 109.5° |
| C7 | C8 | H9 | 108.6° | 109.5° |
| C7 | C8 | H10 | 108.6° | 109.5° |
| C7 | C5 | C6 | 115.3° | 120.0° |
| C5 | C7 | H7 | 108.9° | 109.5° |
| C5 | C7 | H8 | 108.9° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.4° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.4° |
| H4 | C6 | H6 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H9 | C8 | H10 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.4° | 109.5° |
| H19 | C11 | H21 | 109.5° | 109.4° |
| H20 | C11 | H21 | 109.5° | 109.5° |
| H22 | C12 | H23 | 109.5° | 109.5° |
| H22 | C12 | H24 | 109.5° | 109.5° |
| H23 | C12 | H24 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O2 | O1 | 179.2° | 180.0° |
| C1 | C2 | O2 | C3 | 120.8° | 180.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.1° |
| C11 | C10 | C12 | C9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 29.2° | 0.0° |
| C11 | C10 | C9 | H17 | 150.7° | 180.0° |
| C10 | C11 | H19 | H20 | 120.0° | 120.1° |
| C10 | C11 | H19 | H21 | 120.0° | 119.9° |
| C10 | C11 | H20 | H21 | 120.0° | 120.0° |
| C11 | C10 | C12 | H22 | 180.0° | 90.0° |
| C11 | C10 | C12 | H23 | 60.0° | 29.9° |
| C11 | C10 | C12 | H24 | 60.0° | 150.0° |
| C2 | O2 | C3 | C4 | 147.3° | 180.0° |
| O2 | C2 | C1 | H12 | 179.2° | 0.0° |
| O2 | C2 | C1 | H13 | 60.8° | 120.0° |
| O2 | C2 | C1 | H14 | 59.2° | 120.0° |
| C2 | O2 | C3 | H15 | 92.4° | 60.0° |
| C2 | O2 | C3 | H16 | 27.1° | 60.0° |
| O1 | C2 | O2 | C3 | 59.9° | 0.1° |
| O1 | C2 | C1 | H12 | 0.0° | 180.0° |
| O1 | C2 | C1 | H13 | 120.0° | 60.0° |
| O1 | C2 | C1 | H14 | 120.0° | 60.1° |
| O2 | C3 | C4 | H15 | 120.2° | 120.0° |
| O2 | C3 | C4 | H16 | 120.2° | 120.0° |
| O2 | C3 | C4 | C5 | 169.2° | 135.3° |
| O2 | C3 | C4 | H1 | 10.8° | 44.5° |
| O2 | C3 | H15 | H16 | 119.3° | 120.0° |
| C12 | C10 | C9 | C8 | 150.8° | 179.9° |
| C12 | C10 | C9 | H17 | 29.2° | 0.0° |
| C12 | C10 | C11 | H19 | 180.0° | 120.0° |
| C12 | C10 | C11 | H20 | 60.0° | 0.1° |
| C12 | C10 | C11 | H21 | 60.0° | 120.1° |
| C10 | C12 | H22 | H23 | 120.0° | 119.9° |
| C10 | C12 | H22 | H24 | 120.0° | 120.0° |
| C10 | C12 | H23 | H24 | 120.0° | 120.0° |
| C10 | C9 | C8 | H17 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 139.0° | 125.0° |
| C10 | C9 | C8 | H9 | 100.5° | 5.0° |
| C10 | C9 | C8 | H10 | 18.5° | 115.0° |
| C9 | C10 | C11 | H19 | 0.0° | 60.0° |
| C9 | C10 | C11 | H20 | 120.0° | 180.0° |
| C9 | C10 | C11 | H21 | 120.0° | 60.0° |
| C9 | C10 | C12 | H22 | 0.0° | 90.0° |
| C9 | C10 | C12 | H23 | 120.0° | 150.0° |
| C9 | C10 | C12 | H24 | 120.0° | 30.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C7 | 163.2° | 174.8° |
| C3 | C4 | C5 | C6 | 16.8° | 5.2° |
| C4 | C3 | H15 | H16 | 119.4° | 120.0° |
| C4 | C5 | C7 | C8 | 30.6° | 95.0° |
| C4 | C5 | C7 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 64.5° |
| C4 | C5 | C6 | H5 | 60.0° | 175.5° |
| C4 | C5 | C6 | H6 | 60.0° | 55.6° |
| C4 | C5 | C7 | H7 | 89.8° | 145.0° |
| C4 | C5 | C7 | H8 | 151.0° | 25.0° |
| C5 | C4 | C3 | H15 | 70.6° | 104.8° |
| C5 | C4 | C3 | H16 | 49.0° | 15.3° |
| C9 | C8 | C7 | H9 | 120.5° | 120.0° |
| C9 | C8 | C7 | H10 | 120.5° | 120.0° |
| C9 | C8 | C7 | C5 | 148.7° | 180.0° |
| C9 | C8 | C7 | H7 | 28.4° | 60.0° |
| C9 | C8 | C7 | H8 | 90.9° | 60.0° |
| C9 | C8 | H9 | H10 | 118.4° | 120.0° |
| C8 | C7 | C5 | H7 | 120.4° | 120.0° |
| C8 | C7 | C5 | H8 | 120.4° | 120.1° |
| C8 | C7 | C5 | C6 | 149.4° | 85.0° |
| C8 | C7 | H7 | H8 | 118.9° | 120.0° |
| C7 | C8 | H9 | H10 | 118.4° | 120.0° |
| C7 | C8 | C9 | H17 | 41.0° | 55.0° |
| C7 | C5 | C4 | H1 | 16.8° | 5.5° |
| C7 | C5 | C6 | H4 | 0.0° | 115.5° |
| C7 | C5 | C6 | H5 | 120.0° | 4.5° |
| C7 | C5 | C6 | H6 | 120.0° | 124.5° |
| C5 | C7 | H7 | H8 | 118.9° | 120.0° |
| C5 | C7 | C8 | H9 | 90.8° | 60.1° |
| C5 | C7 | C8 | H10 | 28.2° | 59.9° |
| C6 | C5 | C4 | H1 | 163.2° | 174.6° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H6 | 120.0° | 120.1° |
| C5 | C6 | H5 | H6 | 120.0° | 120.0° |
| C6 | C5 | C7 | H7 | 90.3° | 35.0° |
| C6 | C5 | C7 | H8 | 29.0° | 155.0° |
| H1 | C4 | C3 | H15 | 109.4° | 75.5° |
| H1 | C4 | C3 | H16 | 130.9° | 164.5° |
| H4 | C6 | H5 | H6 | 119.9° | 120.0° |
| H7 | C7 | C8 | H9 | 148.9° | 180.0° |
| H7 | C7 | C8 | H10 | 92.1° | 60.0° |
| H8 | C7 | C8 | H9 | 29.6° | 60.0° |
| H8 | C7 | C8 | H10 | 148.6° | 180.0° |
| H9 | C8 | C9 | H17 | 79.5° | 175.0° |
| H10 | C8 | C9 | H17 | 161.6° | 65.0° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
| H19 | C11 | H20 | H21 | 120.0° | 120.0° |
| H22 | C12 | H23 | H24 | 120.0° | 120.1° |
