Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.35Å | |
| O2 | C1 | sing | 1.34Å | 1.36Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 119.5° | 120.0° |
| O1 | C1 | C2 | 119.7° | 119.9° |
| C1 | O2 | HO2 | 119.4° | 120.1° |
| O2 | C1 | C2 | 120.8° | 120.1° |
| C1 | C2 | C3 | 116.0° | 109.5° |
| C1 | C2 | H21 | 109.8° | 109.4° |
| C1 | C2 | H22 | 109.8° | 109.4° |
| C3 | C2 | H21 | 109.8° | 109.5° |
| C3 | C2 | H22 | 109.8° | 109.5° |
| C2 | C3 | C4 | 114.0° | 109.5° |
| C2 | C3 | H31 | 110.6° | 109.5° |
| C2 | C3 | H32 | 110.6° | 109.5° |
| H21 | C2 | H22 | 100.4° | 109.5° |
| C4 | C3 | H31 | 110.6° | 109.5° |
| C4 | C3 | H32 | 110.6° | 109.5° |
| C3 | C4 | C5 | 113.8° | 109.5° |
| C3 | C4 | H41 | 110.6° | 109.5° |
| C3 | C4 | H42 | 110.6° | 109.4° |
| H31 | C3 | H32 | 99.6° | 109.5° |
| C5 | C4 | H41 | 110.6° | 109.5° |
| C5 | C4 | H42 | 110.6° | 109.4° |
| C4 | C5 | C6 | 113.8° | 109.5° |
| C4 | C5 | H51 | 110.7° | 109.5° |
| C4 | C5 | H52 | 110.7° | 109.5° |
| H41 | C4 | H42 | 99.7° | 109.5° |
| C6 | C5 | H51 | 110.6° | 109.5° |
| C6 | C5 | H52 | 110.6° | 109.5° |
| C5 | C6 | C7 | 116.1° | 109.5° |
| C5 | C6 | H61 | 109.8° | 109.5° |
| C5 | C6 | H62 | 109.8° | 109.5° |
| H51 | C5 | H52 | 99.6° | 109.5° |
| C7 | C6 | H61 | 109.8° | 109.5° |
| C7 | C6 | H62 | 109.8° | 109.5° |
| C6 | C7 | C8 | 112.3° | 109.6° |
| C6 | C7 | H71 | 111.2° | 109.5° |
| C6 | C7 | H72 | 111.2° | 109.5° |
| H61 | C6 | H62 | 100.4° | 109.5° |
| C8 | C7 | H71 | 111.2° | 109.5° |
| C8 | C7 | H72 | 111.2° | 109.5° |
| C7 | C8 | C9 | 114.7° | 109.5° |
| C7 | C8 | H81 | 110.3° | 109.4° |
| C7 | C8 | H82 | 110.3° | 109.4° |
| H71 | C7 | H72 | 99.1° | 109.5° |
| C9 | C8 | H81 | 110.3° | 109.5° |
| C9 | C8 | H82 | 110.3° | 109.5° |
| C8 | C9 | C10 | 111.2° | 109.5° |
| C8 | C9 | H91 | 111.6° | 109.5° |
| C8 | C9 | H92 | 111.6° | 109.5° |
| H81 | C8 | H82 | 100.0° | 109.5° |
| C10 | C9 | H91 | 111.6° | 109.5° |
| C10 | C9 | H92 | 111.6° | 109.5° |
| C9 | C10 | C11 | 112.8° | 109.6° |
| C9 | C10 | H101 | 111.0° | 109.5° |
| C9 | C10 | H102 | 110.9° | 109.5° |
| H91 | C9 | H92 | 98.7° | 109.5° |
| C11 | C10 | H101 | 111.0° | 109.5° |
| C11 | C10 | H102 | 111.0° | 109.5° |
| C10 | C11 | C12 | 113.0° | 109.6° |
| C10 | C11 | H111 | 110.9° | 109.5° |
| C10 | C11 | H112 | 110.9° | 109.5° |
| H101 | C10 | H102 | 99.4° | 109.5° |
| C12 | C11 | H111 | 110.9° | 109.5° |
| C12 | C11 | H112 | 110.9° | 109.5° |
| C11 | C12 | H121 | 112.9° | 109.5° |
| C11 | C12 | H122 | 110.9° | 109.4° |
| C11 | C12 | H123 | 110.9° | 109.4° |
| H111 | C11 | H112 | 99.3° | 109.5° |
| H121 | C12 | H122 | 110.9° | 109.4° |
| H121 | C12 | H123 | 110.9° | 109.4° |
| H122 | C12 | H123 | 99.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.4° | 180.0° |
| O1 | C1 | O2 | HO2 | 180.0° | 0.0° |
| O1 | C1 | C2 | C3 | 0.8° | 0.0° |
| O1 | C1 | C2 | H21 | 124.4° | 120.0° |
| O1 | C1 | C2 | H22 | 126.1° | 120.0° |
| O2 | C1 | C2 | C3 | 178.6° | 180.0° |
| O2 | C1 | C2 | H21 | 56.2° | 60.0° |
| O2 | C1 | C2 | H22 | 53.3° | 60.0° |
| HO2 | O2 | C1 | C2 | 0.6° | 180.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 115.6° | 119.9° |
| C1 | C2 | C3 | C4 | 125.6° | 180.0° |
| C1 | C2 | C3 | H31 | 0.3° | 60.0° |
| C1 | C2 | C3 | H32 | 109.1° | 60.0° |
| C3 | C2 | H21 | H22 | 115.6° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 116.4° | 120.0° |
| C2 | C3 | C4 | C5 | 147.0° | 180.0° |
| C2 | C3 | C4 | H41 | 21.7° | 60.0° |
| C2 | C3 | C4 | H42 | 87.8° | 60.0° |
| H21 | C2 | C3 | C4 | 109.2° | 60.0° |
| H21 | C2 | C3 | H31 | 125.5° | 180.0° |
| H21 | C2 | C3 | H32 | 16.1° | 60.0° |
| H22 | C2 | C3 | C4 | 0.3° | 60.0° |
| H22 | C2 | C3 | H31 | 125.0° | 60.0° |
| H22 | C2 | C3 | H32 | 125.6° | 180.0° |
| C4 | C3 | H31 | H32 | 116.4° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.2° | 120.0° |
| C3 | C4 | H41 | H42 | 116.5° | 120.0° |
| C3 | C4 | C5 | C6 | 129.8° | 180.0° |
| C3 | C4 | C5 | H51 | 104.9° | 60.0° |
| C3 | C4 | C5 | H52 | 4.5° | 60.0° |
| H31 | C3 | C4 | C5 | 87.7° | 60.0° |
| H31 | C3 | C4 | H41 | 147.0° | NaN° |
| H31 | C3 | C4 | H42 | 37.5° | 60.0° |
| H32 | C3 | C4 | C5 | 21.7° | 60.0° |
| H32 | C3 | C4 | H41 | 103.6° | 60.0° |
| H32 | C3 | C4 | H42 | 146.9° | 180.0° |
| C5 | C4 | H41 | H42 | 116.5° | 120.0° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 116.5° | 120.0° |
| C4 | C5 | C6 | C7 | 167.5° | 180.0° |
| C4 | C5 | C6 | H61 | 42.2° | 60.0° |
| C4 | C5 | C6 | H62 | 67.3° | 60.0° |
| H41 | C4 | C5 | C6 | 4.5° | 60.0° |
| H41 | C4 | C5 | H51 | 129.8° | 180.0° |
| H41 | C4 | C5 | H52 | 120.8° | 60.0° |
| H42 | C4 | C5 | C6 | 105.0° | 60.0° |
| H42 | C4 | C5 | H51 | 20.3° | 60.0° |
| H42 | C4 | C5 | H52 | 129.7° | 180.0° |
| C6 | C5 | H51 | H52 | 116.4° | 120.0° |
| C5 | C6 | C7 | H61 | 125.2° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 115.6° | 120.0° |
| C5 | C6 | C7 | C8 | 114.3° | 180.0° |
| C5 | C6 | C7 | H71 | 120.4° | 60.0° |
| C5 | C6 | C7 | H72 | 10.9° | 60.0° |
| H51 | C5 | C6 | C7 | 67.2° | 60.0° |
| H51 | C5 | C6 | H61 | 167.6° | 180.0° |
| H51 | C5 | C6 | H62 | 58.0° | 60.0° |
| H52 | C5 | C6 | C7 | 42.2° | 60.0° |
| H52 | C5 | C6 | H61 | 83.1° | 60.0° |
| H52 | C5 | C6 | H62 | 167.4° | 180.0° |
| C7 | C6 | H61 | H62 | 115.6° | 120.0° |
| C6 | C7 | C8 | H71 | 125.3° | 120.0° |
| C6 | C7 | C8 | H72 | 125.3° | 120.0° |
| C6 | C7 | H71 | H72 | 117.1° | 120.0° |
| C6 | C7 | C8 | C9 | 166.4° | 180.0° |
| C6 | C7 | C8 | H81 | 41.2° | 60.0° |
| C6 | C7 | C8 | H82 | 68.3° | 60.0° |
| H61 | C6 | C7 | C8 | 10.9° | 60.0° |
| H61 | C6 | C7 | H71 | 114.4° | 180.0° |
| H61 | C6 | C7 | H72 | 136.2° | 60.0° |
| H62 | C6 | C7 | C8 | 120.4° | 60.0° |
| H62 | C6 | C7 | H71 | 4.9° | 60.0° |
| H62 | C6 | C7 | H72 | 114.3° | 180.0° |
| C8 | C7 | H71 | H72 | 117.0° | 120.0° |
| C7 | C8 | C9 | H81 | 125.3° | 120.0° |
| C7 | C8 | C9 | H82 | 125.3° | 120.0° |
| C7 | C8 | H81 | H82 | 116.2° | 120.0° |
| C7 | C8 | C9 | C10 | 119.9° | 180.0° |
| C7 | C8 | C9 | H91 | 5.4° | 60.0° |
| C7 | C8 | C9 | H92 | 114.8° | 60.0° |
| H71 | C7 | C8 | C9 | 68.3° | 60.0° |
| H71 | C7 | C8 | H81 | 166.5° | 180.0° |
| H71 | C7 | C8 | H82 | 57.0° | 60.0° |
| H72 | C7 | C8 | C9 | 41.1° | 60.0° |
| H72 | C7 | C8 | H81 | 84.1° | 60.0° |
| H72 | C7 | C8 | H82 | 166.4° | 180.0° |
| C9 | C8 | H81 | H82 | 116.1° | 120.0° |
| C8 | C9 | C10 | H91 | 125.3° | 120.0° |
| C8 | C9 | C10 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H92 | 117.5° | 120.0° |
| C8 | C9 | C10 | C11 | 171.4° | 180.0° |
| C8 | C9 | C10 | H101 | 46.1° | 60.0° |
| C8 | C9 | C10 | H102 | 63.4° | 60.0° |
| H81 | C8 | C9 | C10 | 114.9° | 60.0° |
| H81 | C8 | C9 | H91 | 119.9° | 180.0° |
| H81 | C8 | C9 | H92 | 10.4° | 60.0° |
| H82 | C8 | C9 | C10 | 5.4° | 60.0° |
| H82 | C8 | C9 | H91 | 130.7° | 60.0° |
| H82 | C8 | C9 | H92 | 119.9° | 180.0° |
| C10 | C9 | H91 | H92 | 117.4° | 120.0° |
| C9 | C10 | C11 | H101 | 125.3° | 120.0° |
| C9 | C10 | C11 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H102 | 116.8° | 120.0° |
| C9 | C10 | C11 | C12 | 139.7° | 180.0° |
| C9 | C10 | C11 | H111 | 95.0° | 60.0° |
| C9 | C10 | C11 | H112 | 14.3° | 60.0° |
| H91 | C9 | C10 | C11 | 63.4° | 60.0° |
| H91 | C9 | C10 | H101 | 171.3° | 180.0° |
| H91 | C9 | C10 | H102 | 61.9° | 60.0° |
| H92 | C9 | C10 | C11 | 46.0° | 60.0° |
| H92 | C9 | C10 | H101 | 79.3° | 60.0° |
| H92 | C9 | C10 | H102 | 171.3° | 180.0° |
| C11 | C10 | H101 | H102 | 116.8° | 120.0° |
| C10 | C11 | C12 | H111 | 125.3° | 120.0° |
| C10 | C11 | C12 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H112 | 116.8° | 120.0° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| C10 | C11 | C12 | H122 | 54.8° | 60.0° |
| C10 | C11 | C12 | H123 | 54.8° | 60.0° |
| H101 | C10 | C11 | C12 | 14.4° | 60.0° |
| H101 | C10 | C11 | H111 | 139.7° | 180.0° |
| H101 | C10 | C11 | H112 | 110.9° | 60.0° |
| H102 | C10 | C11 | C12 | 95.1° | 60.0° |
| H102 | C10 | C11 | H111 | 30.2° | 60.0° |
| H102 | C10 | C11 | H112 | 139.6° | 180.0° |
| C12 | C11 | H111 | H112 | 116.8° | 120.0° |
| C11 | C12 | H121 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H123 | 125.2° | 120.0° |
| C11 | C12 | H122 | H123 | 116.8° | 120.0° |
| H111 | C11 | C12 | H121 | 54.7° | 60.0° |
| H111 | C11 | C12 | H122 | 179.9° | 60.0° |
| H111 | C11 | C12 | H123 | 70.5° | 180.0° |
| H112 | C11 | C12 | H121 | 54.7° | 60.0° |
| H112 | C11 | C12 | H122 | 70.6° | 180.0° |
| H112 | C11 | C12 | H123 | 179.9° | 60.0° |
| H121 | C12 | H122 | H123 | 116.8° | 120.0° |






