2TD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.16Å | |
| C1 | C2 | sing | 1.51Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | C13 | doub | 1.31Å | 1.54Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H13A | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C1 | 115.6° | 120.0° |
| O1 | C2 | C3 | 120.7° | 120.0° |
| C1 | C2 | C3 | 123.7° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | C3 | C4 | 112.5° | 109.5° |
| C2 | C3 | H3 | 108.5° | 109.5° |
| C2 | C3 | H3A | 107.8° | 109.4° |
| H1 | C1 | H1A | 109.4° | 109.4° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C4 | C3 | H3 | 108.5° | 109.5° |
| C4 | C3 | H3A | 107.8° | 109.5° |
| C3 | C4 | C5 | 115.9° | 109.5° |
| C3 | C4 | H4 | 107.4° | 109.4° |
| C3 | C4 | H4A | 105.9° | 109.5° |
| H3 | C3 | H3A | 111.8° | 109.4° |
| C5 | C4 | H4 | 107.4° | 109.5° |
| C5 | C4 | H4A | 105.9° | 109.5° |
| C4 | C5 | C6 | 115.1° | 109.5° |
| C4 | C5 | H5 | 107.6° | 109.4° |
| C4 | C5 | H5A | 106.3° | 109.5° |
| H4 | C4 | H4A | 114.6° | 109.4° |
| C6 | C5 | H5 | 107.7° | 109.5° |
| C6 | C5 | H5A | 106.4° | 109.5° |
| C5 | C6 | C7 | 109.8° | 109.5° |
| C5 | C6 | H6 | 109.4° | 109.5° |
| C5 | C6 | H6A | 109.3° | 109.5° |
| H5 | C5 | H5A | 114.0° | 109.4° |
| C7 | C6 | H6 | 109.4° | 109.5° |
| C7 | C6 | H6A | 109.3° | 109.4° |
| C6 | C7 | C8 | 118.2° | 109.5° |
| C6 | C7 | H7 | 106.7° | 109.5° |
| C6 | C7 | H7A | 104.7° | 109.4° |
| H6 | C6 | H6A | 109.7° | 109.5° |
| C8 | C7 | H7 | 106.7° | 109.4° |
| C8 | C7 | H7A | 104.6° | 109.5° |
| C7 | C8 | C9 | 113.3° | 109.5° |
| C7 | C8 | H8 | 108.2° | 109.5° |
| C7 | C8 | H8A | 107.4° | 109.5° |
| H7 | C7 | H7A | 116.6° | 109.5° |
| C9 | C8 | H8 | 108.2° | 109.5° |
| C9 | C8 | H8A | 107.4° | 109.5° |
| C8 | C9 | C10 | 111.8° | 109.5° |
| C8 | C9 | H9 | 108.7° | 109.5° |
| C8 | C9 | H9A | 108.2° | 109.4° |
| H8 | C8 | H8A | 112.5° | 109.4° |
| C10 | C9 | H9 | 108.7° | 109.5° |
| C10 | C9 | H9A | 108.1° | 109.5° |
| C9 | C10 | C11 | 113.9° | 109.5° |
| C9 | C10 | H10 | 108.0° | 109.4° |
| C9 | C10 | H10A | 107.0° | 109.5° |
| H9 | C9 | H9A | 111.3° | 109.4° |
| C11 | C10 | H10 | 108.0° | 109.5° |
| C11 | C10 | H10A | 107.0° | 109.5° |
| C10 | C11 | C12 | 110.6° | 109.5° |
| C10 | C11 | H11 | 109.1° | 109.4° |
| C10 | C11 | H11A | 108.8° | 109.5° |
| H10 | C10 | H10A | 113.0° | 109.4° |
| C12 | C11 | H11 | 109.1° | 109.5° |
| C12 | C11 | H11A | 108.8° | 109.5° |
| C11 | C12 | C13 | 118.8° | 120.0° |
| C11 | C12 | H12 | 120.6° | 120.0° |
| H11 | C11 | H11A | 110.4° | 109.4° |
| C13 | C12 | H12 | 120.6° | 120.0° |
| C12 | C13 | H13 | 105.6° | 120.0° |
| C12 | C13 | H13A | 127.2° | 120.0° |
| H13 | C13 | H13A | 127.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C1 | C3 | 179.8° | 179.7° |
| O1 | C2 | C1 | H1 | 4.0° | 0.0° |
| O1 | C2 | C1 | H1A | 124.0° | 120.0° |
| O1 | C2 | C1 | H1B | 116.0° | 120.0° |
| O1 | C2 | C3 | C4 | 23.4° | 0.0° |
| O1 | C2 | C3 | H3 | 96.6° | 120.0° |
| O1 | C2 | C3 | H3A | 142.1° | 120.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 156.3° | 179.7° |
| C1 | C2 | C3 | H3 | 83.7° | 60.2° |
| C1 | C2 | C3 | H3A | 37.6° | 59.7° |
| C3 | C2 | C1 | H1 | 175.8° | 179.7° |
| C3 | C2 | C1 | H1A | 55.8° | 59.7° |
| C3 | C2 | C1 | H1B | 64.2° | 60.3° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 118.7° | 120.0° |
| C2 | C3 | H3 | H3A | 118.8° | 119.9° |
| C2 | C3 | C4 | C5 | 162.5° | 180.0° |
| C2 | C3 | C4 | H4 | 42.5° | 60.0° |
| C2 | C3 | C4 | H4A | 80.4° | 60.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| C4 | C3 | H3 | H3A | 118.7° | 120.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 117.1° | 120.0° |
| C3 | C4 | H4 | H4A | 117.4° | 119.9° |
| C3 | C4 | C5 | C6 | 90.4° | 180.0° |
| C3 | C4 | C5 | H5 | 149.5° | 60.0° |
| C3 | C4 | C5 | H5A | 27.0° | 60.0° |
| H3 | C3 | C4 | C5 | 77.5° | 60.0° |
| H3 | C3 | C4 | H4 | 162.5° | 180.0° |
| H3 | C3 | C4 | H4A | 39.6° | 60.1° |
| H3A | C3 | C4 | C5 | 43.8° | 60.0° |
| H3A | C3 | C4 | H4 | 76.2° | 60.0° |
| H3A | C3 | C4 | H4A | 160.9° | 179.9° |
| C5 | C4 | H4 | H4A | 117.4° | 120.1° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 117.4° | 120.0° |
| C4 | C5 | H5 | H5A | 117.6° | 120.0° |
| C4 | C5 | C6 | C7 | 179.1° | 180.0° |
| C4 | C5 | C6 | H6 | 61.0° | 60.0° |
| C4 | C5 | C6 | H6A | 59.2° | 60.0° |
| H4 | C4 | C5 | C6 | 29.6° | 60.0° |
| H4 | C4 | C5 | H5 | 90.4° | 180.0° |
| H4 | C4 | C5 | H5A | 147.0° | 60.0° |
| H4A | C4 | C5 | C6 | 152.5° | 60.0° |
| H4A | C4 | C5 | H5 | 32.5° | 60.0° |
| H4A | C4 | C5 | H5A | 90.0° | 180.0° |
| C6 | C5 | H5 | H5A | 117.7° | 120.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 119.9° | 120.0° |
| C5 | C6 | H6 | H6A | 119.9° | 120.0° |
| C5 | C6 | C7 | C8 | 168.3° | 180.0° |
| C5 | C6 | C7 | H7 | 71.7° | 60.0° |
| C5 | C6 | C7 | H7A | 52.4° | 60.0° |
| H5 | C5 | C6 | C7 | 59.1° | 60.0° |
| H5 | C5 | C6 | H6 | 179.1° | 180.0° |
| H5 | C5 | C6 | H6A | 60.8° | 60.0° |
| H5A | C5 | C6 | C7 | 63.5° | 60.0° |
| H5A | C5 | C6 | H6 | 56.5° | 60.0° |
| H5A | C5 | C6 | H6A | 176.7° | 180.0° |
| C7 | C6 | H6 | H6A | 119.9° | 120.0° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 115.9° | 120.0° |
| C6 | C7 | H7 | H7A | 116.4° | 120.0° |
| C6 | C7 | C8 | C9 | 106.7° | 180.0° |
| C6 | C7 | C8 | H8 | 133.3° | 60.0° |
| C6 | C7 | C8 | H8A | 11.7° | 60.0° |
| H6 | C6 | C7 | C8 | 48.3° | 60.0° |
| H6 | C6 | C7 | H7 | 168.4° | 180.0° |
| H6 | C6 | C7 | H7A | 67.5° | 60.0° |
| H6A | C6 | C7 | C8 | 71.8° | 60.0° |
| H6A | C6 | C7 | H7 | 48.2° | 60.0° |
| H6A | C6 | C7 | H7A | 172.3° | 180.0° |
| C8 | C7 | H7 | H7A | 116.4° | 120.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 118.4° | 120.0° |
| C7 | C8 | H8 | H8A | 118.5° | 120.0° |
| C7 | C8 | C9 | C10 | 179.9° | 180.0° |
| C7 | C8 | C9 | H9 | 59.9° | 59.9° |
| C7 | C8 | C9 | H9A | 61.1° | 60.0° |
| H7 | C7 | C8 | C9 | 13.3° | 60.0° |
| H7 | C7 | C8 | H8 | 106.6° | 180.0° |
| H7 | C7 | C8 | H8A | 131.7° | 60.0° |
| H7A | C7 | C8 | C9 | 137.4° | 60.0° |
| H7A | C7 | C8 | H8 | 17.4° | 60.0° |
| H7A | C7 | C8 | H8A | 104.2° | 180.0° |
| C9 | C8 | H8 | H8A | 118.4° | 119.9° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 119.0° | 120.0° |
| C8 | C9 | H9 | H9A | 119.0° | 119.9° |
| C8 | C9 | C10 | C11 | 145.0° | 180.0° |
| C8 | C9 | C10 | H10 | 25.0° | 60.0° |
| C8 | C9 | C10 | H10A | 96.9° | 60.0° |
| H8 | C8 | C9 | C10 | 60.1° | 60.0° |
| H8 | C8 | C9 | H9 | 179.9° | 180.0° |
| H8 | C8 | C9 | H9A | 58.9° | 60.0° |
| H8A | C8 | C9 | C10 | 61.5° | 60.0° |
| H8A | C8 | C9 | H9 | 58.5° | 60.1° |
| H8A | C8 | C9 | H9A | 179.5° | 180.0° |
| C10 | C9 | H9 | H9A | 119.0° | 120.0° |
| C9 | C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 118.0° | 120.0° |
| C9 | C10 | H10 | H10A | 118.1° | 119.9° |
| C9 | C10 | C11 | C12 | 120.6° | 180.0° |
| C9 | C10 | C11 | H11 | 119.4° | 60.0° |
| C9 | C10 | C11 | H11A | 1.1° | 60.0° |
| H9 | C9 | C10 | C11 | 95.0° | 60.0° |
| H9 | C9 | C10 | H10 | 145.0° | 180.0° |
| H9 | C9 | C10 | H10A | 23.1° | 60.1° |
| H9A | C9 | C10 | C11 | 26.0° | 60.0° |
| H9A | C9 | C10 | H10 | 94.0° | 60.0° |
| H9A | C9 | C10 | H10A | 144.1° | 179.9° |
| C11 | C10 | H10 | H10A | 118.2° | 120.1° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 119.5° | 120.1° |
| C10 | C11 | H11 | H11A | 119.5° | 120.0° |
| C10 | C11 | C12 | C13 | 118.1° | 124.9° |
| C10 | C11 | C12 | H12 | 61.9° | 55.0° |
| H10 | C10 | C11 | C12 | 0.6° | 60.0° |
| H10 | C10 | C11 | H11 | 120.6° | 180.0° |
| H10 | C10 | C11 | H11A | 118.9° | 60.0° |
| H10A | C10 | C11 | C12 | 121.4° | 60.0° |
| H10A | C10 | C11 | H11 | 1.4° | 60.0° |
| H10A | C10 | C11 | H11A | 119.1° | 180.0° |
| C12 | C11 | H11 | H11A | 119.5° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13A | 0.0° | 0.0° |
| H11 | C11 | C12 | C13 | 121.9° | 5.0° |
| H11 | C11 | C12 | H12 | 58.1° | 175.0° |
| H11A | C11 | C12 | C13 | 1.4° | 115.0° |
| H11A | C11 | C12 | H12 | 178.6° | 65.1° |
| C12 | C13 | H13 | H13A | 180.0° | 180.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| H12 | C12 | C13 | H13A | 179.9° | 180.0° |
