3X1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.33Å | 1.32Å | |
| C2 | C1 | sing | 1.47Å | 1.47Å | |
| O2 | C1 | doub | 1.22Å | 1.25Å | |
| C1 | O1 | sing | 1.35Å | 1.25Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 114.0° | 109.5° |
| C12 | C11 | H18 | 108.3° | 109.5° |
| C12 | C11 | H19 | 108.3° | 109.4° |
| C11 | C12 | H20 | 109.5° | 109.5° |
| C11 | C12 | H21 | 109.5° | 109.5° |
| C11 | C12 | H22 | 109.5° | 109.4° |
| C11 | C10 | C9 | 108.6° | 109.5° |
| C11 | C10 | H16 | 109.7° | 109.5° |
| C11 | C10 | H17 | 109.7° | 109.5° |
| C10 | C11 | H18 | 108.3° | 109.5° |
| C10 | C11 | H19 | 108.3° | 109.5° |
| C10 | C9 | C8 | 109.1° | 109.5° |
| C10 | C9 | H14 | 109.5° | 109.5° |
| C10 | C9 | H15 | 109.6° | 109.5° |
| C9 | C10 | H16 | 109.7° | 109.5° |
| C9 | C10 | H17 | 109.7° | 109.4° |
| C9 | C8 | C7 | 111.0° | 109.5° |
| C9 | C8 | H9 | 109.1° | 109.4° |
| C9 | C8 | H10 | 109.1° | 109.4° |
| C8 | C9 | H14 | 109.6° | 109.4° |
| C8 | C9 | H15 | 109.6° | 109.4° |
| C8 | C7 | C6 | 111.3° | 109.5° |
| C7 | C8 | H9 | 109.1° | 109.5° |
| C7 | C8 | H10 | 109.1° | 109.5° |
| C8 | C7 | H12 | 109.0° | 109.5° |
| C8 | C7 | H13 | 109.0° | 109.5° |
| C7 | C6 | C5 | 107.8° | 109.5° |
| C7 | C6 | H7 | 109.9° | 109.5° |
| C7 | C6 | H8 | 109.9° | 109.5° |
| C6 | C7 | H12 | 109.0° | 109.5° |
| C6 | C7 | H13 | 109.0° | 109.4° |
| C6 | C5 | C4 | 112.1° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C6 | C5 | H6 | 108.8° | 109.4° |
| C5 | C6 | H7 | 109.9° | 109.5° |
| C5 | C6 | H8 | 109.9° | 109.4° |
| C5 | C4 | C3 | 107.9° | 109.5° |
| C5 | C4 | H3 | 109.9° | 109.5° |
| C5 | C4 | H4 | 109.9° | 109.5° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| C4 | C5 | H6 | 108.8° | 109.5° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C4 | C3 | H2 | 120.0° | 120.0° |
| C3 | C4 | H3 | 109.8° | 109.5° |
| C3 | C4 | H4 | 109.9° | 109.4° |
| C3 | C2 | C1 | 119.7° | 120.0° |
| C3 | C2 | H1 | 120.2° | 120.0° |
| C2 | C3 | H2 | 120.0° | 120.0° |
| C2 | C1 | O2 | 119.5° | 120.0° |
| C2 | C1 | O1 | 119.3° | 120.0° |
| C1 | C2 | H1 | 120.2° | 120.0° |
| O2 | C1 | O1 | 121.2° | 120.0° |
| C1 | O1 | H11 | 109.5° | 117.0° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.4° | 109.4° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.4° |
| H20 | C12 | H21 | 109.4° | 109.5° |
| H20 | C12 | H22 | 109.5° | 109.5° |
| H21 | C12 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H18 | 120.6° | 120.0° |
| C12 | C11 | C10 | H19 | 120.7° | 120.0° |
| C12 | C11 | C10 | C9 | 145.0° | 180.0° |
| C12 | C11 | C10 | H16 | 25.1° | 60.0° |
| C12 | C11 | C10 | H17 | 95.1° | 60.0° |
| C12 | C11 | H18 | H19 | 118.0° | 119.9° |
| C11 | C12 | H20 | H21 | 120.0° | 120.0° |
| C11 | C12 | H20 | H22 | 120.0° | 119.9° |
| C11 | C12 | H21 | H22 | 120.0° | 120.0° |
| C11 | C10 | C9 | H16 | 119.9° | 120.0° |
| C11 | C10 | C9 | H17 | 119.8° | 120.0° |
| C11 | C10 | C9 | C8 | 173.1° | 180.0° |
| C11 | C10 | C9 | H14 | 53.1° | 60.0° |
| C11 | C10 | C9 | H15 | 67.0° | 60.0° |
| C11 | C10 | H16 | H17 | 120.4° | 120.0° |
| C10 | C11 | H18 | H19 | 118.0° | 120.0° |
| C10 | C11 | C12 | H20 | 180.0° | 180.0° |
| C10 | C11 | C12 | H21 | 60.0° | 60.0° |
| C10 | C11 | C12 | H22 | 60.0° | 60.0° |
| C10 | C9 | C8 | H14 | 119.9° | 120.1° |
| C10 | C9 | C8 | H15 | 120.0° | 120.0° |
| C10 | C9 | C8 | C7 | 104.4° | 180.0° |
| C10 | C9 | C8 | H9 | 15.8° | 59.9° |
| C10 | C9 | C8 | H10 | 135.4° | 60.0° |
| C10 | C9 | H14 | H15 | 120.1° | 120.0° |
| C9 | C10 | H16 | H17 | 120.4° | 120.0° |
| C9 | C10 | C11 | H18 | 94.3° | 60.0° |
| C9 | C10 | C11 | H19 | 24.4° | 60.0° |
| C9 | C8 | C7 | H9 | 120.2° | 120.0° |
| C9 | C8 | C7 | H10 | 120.2° | 120.0° |
| C9 | C8 | C7 | C6 | 85.9° | 180.0° |
| C9 | C8 | H9 | H10 | 119.3° | 119.9° |
| C9 | C8 | C7 | H12 | 34.4° | 60.0° |
| C9 | C8 | C7 | H13 | 153.9° | 60.0° |
| C8 | C9 | H14 | H15 | 120.2° | 119.9° |
| C8 | C9 | C10 | H16 | 67.1° | 60.0° |
| C8 | C9 | C10 | H17 | 53.2° | 60.0° |
| C8 | C7 | C6 | H12 | 120.3° | 120.0° |
| C8 | C7 | C6 | H13 | 120.3° | 120.0° |
| C8 | C7 | C6 | C5 | 161.2° | 180.0° |
| C8 | C7 | C6 | H7 | 41.4° | 60.0° |
| C8 | C7 | C6 | H8 | 79.1° | 60.0° |
| C7 | C8 | H9 | H10 | 119.3° | 120.0° |
| C8 | C7 | H12 | H13 | 119.2° | 120.0° |
| C7 | C8 | C9 | H14 | 135.7° | 59.9° |
| C7 | C8 | C9 | H15 | 15.6° | 60.0° |
| C7 | C6 | C5 | H7 | 119.7° | 120.1° |
| C7 | C6 | C5 | H8 | 119.8° | 120.0° |
| C7 | C6 | C5 | C4 | 170.7° | 180.0° |
| C7 | C6 | C5 | H5 | 68.9° | 60.0° |
| C7 | C6 | C5 | H6 | 50.3° | 60.0° |
| C7 | C6 | H7 | H8 | 120.8° | 120.0° |
| C6 | C7 | C8 | H9 | 153.9° | 60.0° |
| C6 | C7 | C8 | H10 | 34.4° | 60.0° |
| C6 | C7 | H12 | H13 | 119.1° | 120.0° |
| C6 | C5 | C4 | H5 | 120.4° | 120.0° |
| C6 | C5 | C4 | H6 | 120.4° | 120.0° |
| C6 | C5 | C4 | C3 | 160.4° | 180.0° |
| C6 | C5 | C4 | H3 | 40.6° | 60.0° |
| C6 | C5 | C4 | H4 | 79.9° | 60.0° |
| C6 | C5 | H5 | H6 | 118.8° | 120.0° |
| C5 | C6 | H7 | H8 | 120.8° | 119.9° |
| C5 | C6 | C7 | H12 | 78.5° | 60.0° |
| C5 | C6 | C7 | H13 | 40.9° | 60.0° |
| C5 | C4 | C3 | H3 | 119.7° | 120.0° |
| C5 | C4 | C3 | H4 | 119.7° | 120.0° |
| C5 | C4 | C3 | C2 | 90.9° | 125.0° |
| C5 | C4 | C3 | H2 | 89.1° | 54.9° |
| C5 | C4 | H3 | H4 | 120.7° | 120.0° |
| C4 | C5 | H5 | H6 | 118.8° | 120.0° |
| C4 | C5 | C6 | H7 | 51.0° | 59.9° |
| C4 | C5 | C6 | H8 | 69.5° | 60.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 179.9° | 180.0° |
| C4 | C3 | C2 | H1 | 0.0° | 0.0° |
| C3 | C4 | H3 | H4 | 120.7° | 119.9° |
| C3 | C4 | C5 | H5 | 79.3° | 60.0° |
| C3 | C4 | C5 | H6 | 40.0° | 60.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | O2 | 177.0° | 0.3° |
| C3 | C2 | C1 | O1 | 3.4° | 180.0° |
| C2 | C3 | C4 | H3 | 28.9° | 115.0° |
| C2 | C3 | C4 | H4 | 149.4° | 4.9° |
| C2 | C1 | O2 | O1 | 179.6° | 179.7° |
| C1 | C2 | C3 | H2 | 0.1° | 0.1° |
| C2 | C1 | O1 | H11 | 179.5° | 180.0° |
| O2 | C1 | C2 | H1 | 2.9° | 179.7° |
| O2 | C1 | O1 | H11 | 0.0° | 0.3° |
| O1 | C1 | C2 | H1 | 176.6° | 0.0° |
| H1 | C2 | C3 | H2 | 179.9° | 179.9° |
| H2 | C3 | C4 | H3 | 151.1° | 65.1° |
| H2 | C3 | C4 | H4 | 30.6° | 175.0° |
| H3 | C4 | C5 | H5 | 161.0° | 180.0° |
| H3 | C4 | C5 | H6 | 79.8° | 60.0° |
| H4 | C4 | C5 | H5 | 40.5° | 60.0° |
| H4 | C4 | C5 | H6 | 159.7° | 180.0° |
| H5 | C5 | C6 | H7 | 171.3° | 180.0° |
| H5 | C5 | C6 | H8 | 50.8° | 60.0° |
| H6 | C5 | C6 | H7 | 69.4° | 60.0° |
| H6 | C5 | C6 | H8 | 170.1° | 180.0° |
| H7 | C6 | C7 | H12 | 161.7° | 180.0° |
| H7 | C6 | C7 | H13 | 78.9° | 60.0° |
| H8 | C6 | C7 | H12 | 41.2° | 60.0° |
| H8 | C6 | C7 | H13 | 160.6° | 180.0° |
| H9 | C8 | C7 | H12 | 85.8° | 180.0° |
| H9 | C8 | C7 | H13 | 33.6° | 60.0° |
| H9 | C8 | C9 | H14 | 104.1° | NaN° |
| H9 | C8 | C9 | H15 | 135.8° | 60.1° |
| H10 | C8 | C7 | H12 | 154.7° | 60.0° |
| H10 | C8 | C7 | H13 | 85.9° | 180.0° |
| H10 | C8 | C9 | H14 | 15.4° | 60.1° |
| H10 | C8 | C9 | H15 | 104.7° | 180.0° |
| H14 | C9 | C10 | H16 | 173.0° | 180.0° |
| H14 | C9 | C10 | H17 | 66.7° | 60.0° |
| H15 | C9 | C10 | H16 | 52.9° | 60.0° |
| H15 | C9 | C10 | H17 | 173.2° | 180.0° |
| H16 | C10 | C11 | H18 | 145.8° | 180.0° |
| H16 | C10 | C11 | H19 | 95.5° | 60.0° |
| H17 | C10 | C11 | H18 | 25.5° | 60.0° |
| H17 | C10 | C11 | H19 | 144.2° | 180.0° |
| H18 | C11 | C12 | H20 | 59.3° | 60.0° |
| H18 | C11 | C12 | H21 | 60.6° | 180.0° |
| H18 | C11 | C12 | H22 | 179.4° | 60.0° |
| H19 | C11 | C12 | H20 | 59.4° | 60.0° |
| H19 | C11 | C12 | H21 | 179.3° | 60.0° |
| H19 | C11 | C12 | H22 | 60.7° | 180.0° |
| H20 | C12 | H21 | H22 | 120.0° | 120.1° |
