FTT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | O2 | doub | 1.21Å | 1.22Å | |
| C1 | O1 | sing | 1.34Å | 1.34Å | |
| C2 | C3 | sing | 1.53Å | 1.46Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.58Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.61Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.59Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.57Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O2 | 126.6° | 120.0° |
| C2 | C1 | O1 | 111.6° | 120.0° |
| C1 | C2 | C3 | 112.5° | 109.5° |
| C1 | C2 | H21 | 108.7° | 109.5° |
| C1 | C2 | H22 | 108.7° | 109.5° |
| O2 | C1 | O1 | 121.6° | 120.0° |
| C1 | O1 | HO1 | 109.5° | 117.0° |
| C3 | C2 | H21 | 108.7° | 109.5° |
| C3 | C2 | H22 | 108.7° | 109.5° |
| C2 | C3 | C4 | 103.3° | 109.5° |
| C2 | C3 | O3 | 103.3° | 109.5° |
| C2 | C3 | H3 | 109.1° | 109.5° |
| H21 | C2 | H22 | 109.5° | 109.5° |
| C4 | C3 | O3 | 122.9° | 109.5° |
| C4 | C3 | H3 | 107.6° | 109.5° |
| C3 | C4 | C5 | 125.4° | 109.5° |
| C3 | C4 | H41 | 105.4° | 109.5° |
| C3 | C4 | H42 | 105.4° | 109.5° |
| O3 | C3 | H3 | 109.6° | 109.4° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | H41 | 105.4° | 109.5° |
| C5 | C4 | H42 | 105.3° | 109.4° |
| C4 | C5 | C6 | 114.3° | 109.5° |
| C4 | C5 | H51 | 108.3° | 109.5° |
| C4 | C5 | H52 | 108.3° | 109.4° |
| H41 | C4 | H42 | 109.4° | 109.4° |
| C6 | C5 | H51 | 108.3° | 109.5° |
| C6 | C5 | H52 | 108.2° | 109.5° |
| C5 | C6 | C7 | 110.3° | 109.4° |
| C5 | C6 | H61 | 109.3° | 109.5° |
| C5 | C6 | H62 | 109.2° | 109.4° |
| H51 | C5 | H52 | 109.5° | 109.5° |
| C7 | C6 | H61 | 109.2° | 109.5° |
| C7 | C6 | H62 | 109.3° | 109.5° |
| C6 | C7 | C8 | 118.7° | 109.5° |
| C6 | C7 | H71 | 107.1° | 109.5° |
| C6 | C7 | H72 | 107.1° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| C8 | C7 | H71 | 107.1° | 109.5° |
| C8 | C7 | H72 | 107.1° | 109.4° |
| C7 | C8 | C9 | 110.6° | 109.5° |
| C7 | C8 | H81 | 109.2° | 109.5° |
| C7 | C8 | H82 | 109.2° | 109.5° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| C9 | C8 | H81 | 109.2° | 109.4° |
| C9 | C8 | H82 | 109.2° | 109.5° |
| C8 | C9 | C10 | 112.1° | 109.5° |
| C8 | C9 | H91 | 108.8° | 109.4° |
| C8 | C9 | H92 | 108.8° | 109.5° |
| H81 | C8 | H82 | 109.5° | 109.4° |
| C10 | C9 | H91 | 108.8° | 109.5° |
| C10 | C9 | H92 | 108.8° | 109.5° |
| C9 | C10 | C11 | 114.9° | 109.5° |
| C9 | C10 | H101 | 108.1° | 109.5° |
| C9 | C10 | H102 | 108.1° | 109.4° |
| H91 | C9 | H92 | 109.5° | 109.4° |
| C11 | C10 | H101 | 108.1° | 109.5° |
| C11 | C10 | H102 | 108.1° | 109.5° |
| C10 | C11 | C12 | 113.1° | 109.4° |
| C10 | C11 | H111 | 108.6° | 109.5° |
| C10 | C11 | H112 | 108.6° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| C12 | C11 | H111 | 108.5° | 109.5° |
| C12 | C11 | H112 | 108.5° | 109.4° |
| C11 | C12 | C13 | 113.6° | 109.5° |
| C11 | C12 | H121 | 108.4° | 109.5° |
| C11 | C12 | H122 | 108.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| C13 | C12 | H121 | 108.4° | 109.5° |
| C13 | C12 | H122 | 108.4° | 109.4° |
| C12 | C13 | C14 | 110.2° | 109.5° |
| C12 | C13 | H131 | 109.3° | 109.5° |
| C12 | C13 | H132 | 109.3° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| C14 | C13 | H131 | 109.3° | 109.5° |
| C14 | C13 | H132 | 109.3° | 109.5° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.4° |
| C13 | C14 | H143 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O2 | O1 | 173.2° | 179.8° |
| C1 | C2 | C3 | H21 | 120.4° | 120.0° |
| C1 | C2 | C3 | H22 | 120.5° | 120.0° |
| C1 | C2 | H21 | H22 | 118.6° | 120.0° |
| C1 | C2 | C3 | C4 | 124.0° | 175.0° |
| C1 | C2 | C3 | O3 | 107.0° | 64.9° |
| C1 | C2 | C3 | H3 | 9.7° | 55.0° |
| C2 | C1 | O1 | HO1 | 174.1° | 180.0° |
| O2 | C1 | C2 | C3 | 32.4° | 0.0° |
| O2 | C1 | C2 | H21 | 88.0° | 120.0° |
| O2 | C1 | C2 | H22 | 152.8° | 120.0° |
| O2 | C1 | O1 | HO1 | 0.0° | 0.2° |
| O1 | C1 | C2 | C3 | 153.9° | 179.7° |
| O1 | C1 | C2 | H21 | 85.7° | 60.2° |
| O1 | C1 | C2 | H22 | 33.4° | 59.8° |
| C3 | C2 | H21 | H22 | 118.6° | 120.0° |
| C2 | C3 | C4 | O3 | 115.9° | 120.0° |
| C2 | C3 | C4 | H3 | 115.4° | 120.0° |
| C2 | C3 | O3 | H3 | 116.2° | 120.0° |
| C2 | C3 | C4 | C5 | 178.1° | 175.0° |
| C2 | C3 | C4 | H41 | 59.7° | 55.0° |
| C2 | C3 | C4 | H42 | 56.0° | 65.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.1° |
| H21 | C2 | C3 | C4 | 3.5° | 55.0° |
| H21 | C2 | C3 | O3 | 132.6° | 175.0° |
| H21 | C2 | C3 | H3 | 110.8° | 65.1° |
| H22 | C2 | C3 | C4 | 115.6° | 65.0° |
| H22 | C2 | C3 | O3 | 13.5° | 55.0° |
| H22 | C2 | C3 | H3 | 130.1° | 175.0° |
| C4 | C3 | O3 | H3 | 127.9° | 120.0° |
| C3 | C4 | C5 | H41 | 122.2° | 120.0° |
| C3 | C4 | C5 | H42 | 122.2° | 120.0° |
| C3 | C4 | H41 | H42 | 112.9° | 120.0° |
| C3 | C4 | C5 | C6 | 177.2° | 180.0° |
| C3 | C4 | C5 | H51 | 62.1° | 60.0° |
| C3 | C4 | C5 | H52 | 56.5° | 60.0° |
| C4 | C3 | O3 | HO3 | 64.2° | 60.0° |
| O3 | C3 | C4 | C5 | 62.3° | 64.9° |
| O3 | C3 | C4 | H41 | 175.6° | 175.0° |
| O3 | C3 | C4 | H42 | 59.8° | 55.0° |
| H3 | C3 | C4 | C5 | 66.5° | 55.0° |
| H3 | C3 | C4 | H41 | 55.7° | 65.1° |
| H3 | C3 | C4 | H42 | 171.4° | 175.0° |
| H3 | C3 | O3 | HO3 | 63.7° | 179.9° |
| C5 | C4 | H41 | H42 | 112.8° | 119.9° |
| C4 | C5 | C6 | H51 | 120.7° | 120.0° |
| C4 | C5 | C6 | H52 | 120.7° | 119.9° |
| C4 | C5 | H51 | H52 | 117.8° | 119.9° |
| C4 | C5 | C6 | C7 | 176.3° | 180.0° |
| C4 | C5 | C6 | H61 | 63.5° | 60.0° |
| C4 | C5 | C6 | H62 | 56.2° | 60.1° |
| H41 | C4 | C5 | C6 | 55.0° | 60.0° |
| H41 | C4 | C5 | H51 | 175.8° | 180.0° |
| H41 | C4 | C5 | H52 | 65.6° | 60.0° |
| H42 | C4 | C5 | C6 | 60.6° | 60.0° |
| H42 | C4 | C5 | H51 | 60.1° | 60.0° |
| H42 | C4 | C5 | H52 | 178.7° | 180.0° |
| C6 | C5 | H51 | H52 | 117.8° | 120.0° |
| C5 | C6 | C7 | H61 | 120.1° | 120.0° |
| C5 | C6 | C7 | H62 | 120.1° | 119.9° |
| C5 | C6 | H61 | H62 | 119.6° | 120.0° |
| C5 | C6 | C7 | C8 | 163.2° | 180.0° |
| C5 | C6 | C7 | H71 | 41.9° | 60.0° |
| C5 | C6 | C7 | H72 | 75.5° | 60.1° |
| H51 | C5 | C6 | C7 | 55.6° | 60.0° |
| H51 | C5 | C6 | H61 | 175.8° | 180.0° |
| H51 | C5 | C6 | H62 | 64.5° | 60.0° |
| H52 | C5 | C6 | C7 | 62.9° | 60.1° |
| H52 | C5 | C6 | H61 | 57.2° | 59.9° |
| H52 | C5 | C6 | H62 | 176.9° | 180.0° |
| C7 | C6 | H61 | H62 | 119.6° | 120.1° |
| C6 | C7 | C8 | H71 | 121.3° | 120.0° |
| C6 | C7 | C8 | H72 | 121.3° | 120.0° |
| C6 | C7 | H71 | H72 | 115.8° | 120.1° |
| C6 | C7 | C8 | C9 | 166.0° | 180.0° |
| C6 | C7 | C8 | H81 | 73.9° | 60.0° |
| C6 | C7 | C8 | H82 | 45.8° | 60.0° |
| H61 | C6 | C7 | C8 | 76.6° | 60.0° |
| H61 | C6 | C7 | H71 | 162.1° | 180.0° |
| H61 | C6 | C7 | H72 | 44.7° | 59.9° |
| H62 | C6 | C7 | C8 | 43.1° | 60.0° |
| H62 | C6 | C7 | H71 | 78.2° | 59.9° |
| H62 | C6 | C7 | H72 | 164.4° | 180.0° |
| C8 | C7 | H71 | H72 | 115.8° | 120.0° |
| C7 | C8 | C9 | H81 | 120.2° | 120.0° |
| C7 | C8 | C9 | H82 | 120.2° | 120.1° |
| C7 | C8 | H81 | H82 | 119.5° | 120.0° |
| C7 | C8 | C9 | C10 | 120.1° | NaN° |
| C7 | C8 | C9 | H91 | 119.5° | 60.0° |
| C7 | C8 | C9 | H92 | 0.3° | 59.9° |
| H71 | C7 | C8 | C9 | 44.6° | 60.0° |
| H71 | C7 | C8 | H81 | 164.8° | 180.0° |
| H71 | C7 | C8 | H82 | 75.5° | 60.0° |
| H72 | C7 | C8 | C9 | 72.8° | 60.0° |
| H72 | C7 | C8 | H81 | 47.4° | 60.0° |
| H72 | C7 | C8 | H82 | 167.1° | 180.0° |
| C9 | C8 | H81 | H82 | 119.5° | 120.0° |
| C8 | C9 | C10 | H91 | 120.4° | 120.0° |
| C8 | C9 | C10 | H92 | 120.4° | 120.0° |
| C8 | C9 | H91 | H92 | 118.8° | 120.0° |
| C8 | C9 | C10 | C11 | 120.0° | 180.0° |
| C8 | C9 | C10 | H101 | 119.2° | 60.0° |
| C8 | C9 | C10 | H102 | 0.8° | 60.0° |
| H81 | C8 | C9 | C10 | 0.1° | 60.0° |
| H81 | C8 | C9 | H91 | 120.3° | 180.0° |
| H81 | C8 | C9 | H92 | 120.5° | 60.1° |
| H82 | C8 | C9 | C10 | 119.8° | 59.9° |
| H82 | C8 | C9 | H91 | 0.6° | 60.1° |
| H82 | C8 | C9 | H92 | 119.8° | NaN° |
| C10 | C9 | H91 | H92 | 118.8° | 120.0° |
| C9 | C10 | C11 | H101 | 120.8° | 120.1° |
| C9 | C10 | C11 | H102 | 120.8° | 120.0° |
| C9 | C10 | H101 | H102 | 117.6° | 119.9° |
| C9 | C10 | C11 | C12 | 78.9° | 180.0° |
| C9 | C10 | C11 | H111 | 160.6° | 60.0° |
| C9 | C10 | C11 | H112 | 41.7° | 60.1° |
| H91 | C9 | C10 | C11 | 0.4° | 60.0° |
| H91 | C9 | C10 | H101 | 120.4° | 180.0° |
| H91 | C9 | C10 | H102 | 121.2° | 60.0° |
| H92 | C9 | C10 | C11 | 119.7° | 60.0° |
| H92 | C9 | C10 | H101 | 1.1° | 60.1° |
| H92 | C9 | C10 | H102 | 119.5° | 180.0° |
| C11 | C10 | H101 | H102 | 117.5° | 120.0° |
| C10 | C11 | C12 | H111 | 120.6° | 120.0° |
| C10 | C11 | C12 | H112 | 120.5° | 119.9° |
| C10 | C11 | H111 | H112 | 118.4° | 120.0° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C12 | H121 | 59.4° | 60.0° |
| C10 | C11 | C12 | H122 | 59.4° | 60.1° |
| H101 | C10 | C11 | C12 | 41.9° | 59.9° |
| H101 | C10 | C11 | H111 | 78.6° | 180.0° |
| H101 | C10 | C11 | H112 | 162.4° | 60.0° |
| H102 | C10 | C11 | C12 | 160.3° | 60.0° |
| H102 | C10 | C11 | H111 | 39.8° | 60.0° |
| H102 | C10 | C11 | H112 | 79.2° | 180.0° |
| C12 | C11 | H111 | H112 | 118.3° | 120.0° |
| C11 | C12 | C13 | H121 | 120.6° | 120.0° |
| C11 | C12 | C13 | H122 | 120.6° | 120.0° |
| C11 | C12 | H121 | H122 | 118.1° | 120.0° |
| C11 | C12 | C13 | C14 | 177.6° | 180.0° |
| C11 | C12 | C13 | H131 | 62.3° | 60.0° |
| C11 | C12 | C13 | H132 | 57.5° | 60.0° |
| H111 | C11 | C12 | C13 | 59.5° | 60.0° |
| H111 | C11 | C12 | H121 | 179.9° | 180.0° |
| H111 | C11 | C12 | H122 | 61.1° | 60.0° |
| H112 | C11 | C12 | C13 | 59.4° | 60.0° |
| H112 | C11 | C12 | H121 | 61.2° | 59.9° |
| H112 | C11 | C12 | H122 | 180.0° | 180.0° |
| C13 | C12 | H121 | H122 | 118.1° | 120.0° |
| C12 | C13 | C14 | H131 | 120.1° | 120.0° |
| C12 | C13 | C14 | H132 | 120.1° | 120.0° |
| C12 | C13 | H131 | H132 | 119.6° | 120.0° |
| C12 | C13 | C14 | H141 | 180.0° | 60.0° |
| C12 | C13 | C14 | H142 | 60.0° | 60.0° |
| C12 | C13 | C14 | H143 | 60.0° | 180.0° |
| H121 | C12 | C13 | C14 | 57.0° | 60.0° |
| H121 | C12 | C13 | H131 | 177.1° | 180.0° |
| H121 | C12 | C13 | H132 | 63.1° | 60.0° |
| H122 | C12 | C13 | C14 | 61.8° | 60.0° |
| H122 | C12 | C13 | H131 | 58.4° | 60.0° |
| H122 | C12 | C13 | H132 | 178.1° | 180.0° |
| C14 | C13 | H131 | H132 | 119.7° | 120.0° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H143 | 120.0° | 119.9° |
| C13 | C14 | H142 | H143 | 120.0° | 119.9° |
| H131 | C13 | C14 | H141 | 59.9° | 180.0° |
| H131 | C13 | C14 | H142 | 179.9° | 60.0° |
| H131 | C13 | C14 | H143 | 60.1° | 60.0° |
| H132 | C13 | C14 | H141 | 59.9° | 59.9° |
| H132 | C13 | C14 | H142 | 60.1° | 180.0° |
| H132 | C13 | C14 | H143 | 179.9° | 60.1° |
| H141 | C14 | H142 | H143 | 120.0° | 120.1° |
