TQY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O7 | doub | 1.21Å | 1.23Å | |
| C13 | C7 | sing | 1.51Å | 1.51Å | |
| C13 | O6 | sing | 1.34Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.26Å | |
| C11 | C12 | sing | 1.53Å | 1.25Å | |
| C12 | C31 | sing | 1.53Å | 1.51Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | O6 | sing | 1.45Å | 1.43Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C13 | C7 | 122.7° | 120.1° |
| O7 | C13 | O6 | 117.9° | 120.0° |
| C7 | C13 | O6 | 119.4° | 120.0° |
| C13 | C7 | C8 | 108.9° | 109.5° |
| C13 | C7 | H9 | 109.6° | 109.5° |
| C13 | C7 | H10 | 109.6° | 109.5° |
| C13 | O6 | C6 | 119.2° | 117.0° |
| C7 | C8 | C9 | 110.1° | 109.5° |
| C8 | C7 | H9 | 109.6° | 109.4° |
| C8 | C7 | H10 | 109.6° | 109.4° |
| C7 | C8 | H11 | 109.3° | 109.5° |
| C7 | C8 | H12 | 109.3° | 109.5° |
| C8 | C9 | C10 | 110.4° | 109.5° |
| C9 | C8 | H11 | 109.3° | 109.5° |
| C9 | C8 | H12 | 109.3° | 109.5° |
| C8 | C9 | H13 | 109.2° | 109.5° |
| C8 | C9 | H6 | 109.2° | 109.5° |
| C9 | C10 | C11 | 119.3° | 109.5° |
| C10 | C9 | H13 | 109.3° | 109.5° |
| C10 | C9 | H6 | 109.3° | 109.5° |
| C9 | C10 | H7 | 107.0° | 109.5° |
| C9 | C10 | H14 | 106.9° | 109.5° |
| C10 | C11 | C12 | 175.1° | 109.5° |
| C11 | C10 | H7 | 106.9° | 109.5° |
| C11 | C10 | H14 | 107.0° | 109.5° |
| C10 | C11 | H15 | 91.4° | 109.5° |
| C10 | C11 | H16 | 91.4° | 109.5° |
| C11 | C12 | C31 | 120.8° | 109.5° |
| C11 | C12 | H8 | 106.5° | 109.5° |
| C12 | C11 | H15 | 91.4° | 109.4° |
| C12 | C11 | H16 | 91.4° | 109.4° |
| C11 | C12 | H17 | 106.6° | 109.5° |
| C31 | C12 | H8 | 106.6° | 109.5° |
| C12 | C31 | H30 | 109.5° | 109.4° |
| C12 | C31 | H31 | 109.5° | 109.4° |
| C12 | C31 | H32 | 109.5° | 109.5° |
| C31 | C12 | H17 | 106.5° | 109.5° |
| O5 | C1 | C2 | 110.7° | 109.4° |
| C1 | O5 | C5 | 111.3° | 114.1° |
| O5 | C1 | H1 | 109.3° | 109.5° |
| O5 | C1 | O1 | 112.2° | 109.5° |
| C1 | C2 | C3 | 113.5° | 109.1° |
| C1 | C2 | O2 | 111.1° | 109.5° |
| C2 | C1 | H1 | 107.9° | 109.4° |
| C1 | C2 | H2 | 107.0° | 109.6° |
| C2 | C1 | O1 | 107.6° | 109.5° |
| C3 | C2 | O2 | 109.7° | 109.5° |
| C2 | C3 | O3 | 111.2° | 109.5° |
| C2 | C3 | C4 | 109.4° | 109.0° |
| C3 | C2 | H2 | 107.1° | 109.6° |
| C2 | C3 | H3 | 108.4° | 109.6° |
| O2 | C2 | H2 | 108.2° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O3 | C3 | C4 | 109.7° | 109.5° |
| O3 | C3 | H3 | 109.6° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | O4 | 111.8° | 109.5° |
| C3 | C4 | C5 | 108.4° | 109.2° |
| C4 | C3 | H3 | 108.5° | 109.7° |
| C3 | C4 | H4 | 108.1° | 109.6° |
| O4 | C4 | C5 | 111.1° | 109.5° |
| O4 | C4 | H4 | 109.2° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | O5 | 109.7° | 109.4° |
| C4 | C5 | C6 | 112.7° | 109.5° |
| C5 | C4 | H4 | 108.2° | 109.5° |
| C4 | C5 | H5 | 108.5° | 109.4° |
| O5 | C5 | C6 | 107.8° | 109.5° |
| O5 | C5 | H5 | 109.6° | 109.5° |
| C5 | C6 | O6 | 107.6° | 109.5° |
| C6 | C5 | H5 | 108.6° | 109.5° |
| C5 | C6 | H61 | 110.0° | 109.5° |
| C5 | C6 | H62 | 109.9° | 109.5° |
| O6 | C6 | H61 | 109.9° | 109.5° |
| O6 | C6 | H62 | 109.9° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.4° |
| H13 | C9 | H6 | 109.5° | 109.4° |
| H7 | C10 | H14 | 109.5° | 109.4° |
| H8 | C12 | H17 | 109.5° | 109.5° |
| H1 | C1 | O1 | 109.1° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.4° |
| H30 | C31 | H31 | 109.4° | 109.5° |
| H30 | C31 | H32 | 109.5° | 109.5° |
| H31 | C31 | H32 | 109.5° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| H15 | C11 | H16 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C13 | C7 | O6 | 179.4° | 179.7° |
| O7 | C13 | C7 | C8 | 127.5° | 0.0° |
| O7 | C13 | O6 | C6 | 0.5° | 0.0° |
| O7 | C13 | C7 | H9 | 7.6° | 120.0° |
| O7 | C13 | C7 | H10 | 112.6° | 120.0° |
| C13 | C7 | C8 | H9 | 119.9° | 120.0° |
| C13 | C7 | C8 | H10 | 119.9° | 120.0° |
| C13 | C7 | C8 | C9 | 66.6° | 180.0° |
| C7 | C13 | O6 | C6 | 180.0° | 179.7° |
| C13 | C7 | H9 | H10 | 120.3° | 120.1° |
| C13 | C7 | C8 | H11 | 173.4° | 60.0° |
| C13 | C7 | C8 | H12 | 53.5° | 60.0° |
| O6 | C13 | C7 | C8 | 51.9° | 179.7° |
| C13 | O6 | C6 | C5 | 168.2° | 180.0° |
| O6 | C13 | C7 | H9 | 171.8° | 59.7° |
| O6 | C13 | C7 | H10 | 68.0° | 60.4° |
| C13 | O6 | C6 | H61 | 72.1° | 60.0° |
| C13 | O6 | C6 | H62 | 48.5° | 60.0° |
| C7 | C8 | C9 | H11 | 120.1° | 120.0° |
| C7 | C8 | C9 | H12 | 120.1° | 120.1° |
| C7 | C8 | C9 | C10 | 168.6° | 180.0° |
| C8 | C7 | H9 | H10 | 120.3° | 119.9° |
| C7 | C8 | H11 | H12 | 119.7° | 120.0° |
| C7 | C8 | C9 | H13 | 48.5° | 60.0° |
| C7 | C8 | C9 | H6 | 71.2° | 59.9° |
| C8 | C9 | C10 | H13 | 120.1° | 120.0° |
| C8 | C9 | C10 | H6 | 120.1° | 120.0° |
| C8 | C9 | C10 | C11 | 84.2° | NaN° |
| C9 | C8 | C7 | H9 | 53.3° | 60.0° |
| C9 | C8 | C7 | H10 | 173.5° | 60.0° |
| C9 | C8 | H11 | H12 | 119.7° | 120.0° |
| C8 | C9 | H13 | H6 | 119.5° | 120.0° |
| C8 | C9 | C10 | H7 | 154.5° | 60.0° |
| C8 | C9 | C10 | H14 | 37.2° | 60.0° |
| C9 | C10 | C11 | H7 | 121.4° | 120.0° |
| C9 | C10 | C11 | H14 | 121.4° | 120.0° |
| C9 | C10 | C11 | C12 | 7.5° | 180.0° |
| C10 | C9 | C8 | H11 | 71.3° | 60.0° |
| C10 | C9 | C8 | H12 | 48.5° | 60.0° |
| C10 | C9 | H13 | H6 | 119.6° | 120.0° |
| C9 | C10 | H7 | H14 | 115.5° | 120.0° |
| C9 | C10 | C11 | H15 | 117.8° | 60.0° |
| C9 | C10 | C11 | H16 | 132.7° | 60.0° |
| C10 | C11 | C12 | H15 | 125.3° | 120.0° |
| C10 | C11 | C12 | H16 | 125.3° | 120.1° |
| C10 | C11 | C12 | C31 | 176.1° | 180.0° |
| C11 | C10 | C9 | H13 | 36.0° | 60.0° |
| C11 | C10 | C9 | H6 | 155.7° | 60.0° |
| C11 | C10 | H7 | H14 | 115.5° | 120.0° |
| C10 | C11 | C12 | H8 | 54.5° | 60.0° |
| C10 | C11 | H15 | H16 | 92.0° | 120.1° |
| C10 | C11 | C12 | H17 | 62.3° | 60.0° |
| C11 | C12 | C31 | H8 | 121.6° | 120.0° |
| C11 | C12 | C31 | H17 | 121.6° | 120.0° |
| C12 | C11 | C10 | H7 | 128.9° | 60.0° |
| C11 | C12 | H8 | H17 | 114.9° | 120.0° |
| C11 | C12 | C31 | H30 | 180.0° | 180.0° |
| C11 | C12 | C31 | H31 | 60.0° | 60.1° |
| C11 | C12 | C31 | H32 | 60.0° | 60.0° |
| C12 | C11 | C10 | H14 | 113.9° | 59.9° |
| C12 | C11 | H15 | H16 | 92.0° | 119.9° |
| C31 | C12 | H8 | H17 | 114.9° | 120.0° |
| C12 | C31 | H30 | H31 | 120.0° | 119.9° |
| C12 | C31 | H30 | H32 | 120.0° | 120.0° |
| C12 | C31 | H31 | H32 | 120.0° | 120.0° |
| C31 | C12 | C11 | H15 | 58.6° | 60.0° |
| C31 | C12 | C11 | H16 | 50.9° | 59.9° |
| O5 | C1 | C2 | H1 | 119.5° | 120.0° |
| O5 | C1 | C2 | O1 | 122.9° | 120.0° |
| O5 | C1 | C2 | C3 | 49.9° | 57.7° |
| O5 | C1 | C2 | O2 | 174.1° | 177.5° |
| C1 | O5 | C5 | C4 | 66.6° | 61.1° |
| C1 | O5 | C5 | C6 | 170.3° | 178.8° |
| O5 | C1 | H1 | O1 | 123.0° | 120.1° |
| O5 | C1 | C2 | H2 | 68.1° | 62.3° |
| C1 | O5 | C5 | H5 | 52.4° | 58.8° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
| C1 | C2 | C3 | O2 | 124.9° | 119.9° |
| C1 | C2 | C3 | H2 | 117.9° | 119.9° |
| C1 | C2 | O2 | H2 | 117.1° | 120.2° |
| C1 | C2 | C3 | O3 | 169.7° | 176.9° |
| C1 | C2 | C3 | C4 | 48.4° | 57.0° |
| C2 | C1 | O5 | C5 | 58.2° | 61.2° |
| C2 | C1 | H1 | O1 | 116.6° | 120.0° |
| C1 | C2 | C3 | H3 | 69.7° | 63.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C2 | C1 | O1 | HO1 | 58.0° | 180.0° |
| C3 | C2 | O2 | H2 | 116.5° | 120.2° |
| C2 | C3 | O3 | C4 | 121.1° | 119.5° |
| C2 | C3 | O3 | H3 | 119.9° | 120.2° |
| C2 | C3 | C4 | H3 | 118.1° | 120.0° |
| C2 | C3 | C4 | O4 | 176.7° | 176.9° |
| C2 | C3 | C4 | C5 | 53.9° | 57.0° |
| C3 | C2 | C1 | H1 | 169.4° | 177.6° |
| C2 | C3 | C4 | H4 | 63.1° | 62.9° |
| C3 | C2 | O2 | HO2 | 53.6° | 179.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 59.9° |
| C3 | C2 | C1 | O1 | 73.1° | 62.4° |
| O2 | C2 | C3 | O3 | 65.4° | 63.3° |
| O2 | C2 | C3 | C4 | 173.3° | 176.9° |
| O2 | C2 | C1 | H1 | 66.4° | 62.5° |
| O2 | C2 | C3 | H3 | 55.2° | 56.8° |
| O2 | C2 | C1 | O1 | 51.1° | 57.5° |
| O3 | C3 | C4 | H3 | 119.7° | 120.2° |
| O3 | C3 | C4 | O4 | 61.1° | 63.3° |
| O3 | C3 | C4 | C5 | 176.1° | 176.9° |
| O3 | C3 | C2 | H2 | 51.8° | 56.9° |
| O3 | C3 | C4 | H4 | 59.1° | 56.9° |
| C3 | C4 | O4 | C5 | 121.2° | 119.7° |
| C3 | C4 | O4 | H4 | 119.6° | 120.2° |
| C3 | C4 | C5 | H4 | 117.0° | 120.0° |
| C3 | C4 | C5 | O5 | 63.6° | 57.6° |
| C3 | C4 | C5 | C6 | 176.3° | 177.6° |
| C4 | C3 | C2 | H2 | 69.5° | 62.9° |
| C3 | C4 | C5 | H5 | 56.0° | 62.3° |
| C4 | C3 | O3 | HO3 | 58.9° | 179.5° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| O4 | C4 | C5 | H4 | 119.8° | 120.1° |
| O4 | C4 | C5 | O5 | 173.2° | 177.5° |
| O4 | C4 | C5 | C6 | 53.1° | 62.5° |
| O4 | C4 | C3 | H3 | 58.7° | 56.9° |
| O4 | C4 | C5 | H5 | 67.2° | 57.6° |
| C4 | C5 | O5 | C6 | 123.0° | 120.0° |
| C4 | C5 | O5 | H5 | 119.0° | 119.9° |
| C4 | C5 | C6 | H5 | 120.2° | 120.0° |
| C4 | C5 | C6 | O6 | 65.0° | 175.0° |
| C5 | C4 | C3 | H3 | 64.2° | 63.0° |
| C5 | C4 | O4 | HO4 | 58.8° | 179.7° |
| C4 | C5 | C6 | H61 | 175.2° | 55.0° |
| C4 | C5 | C6 | H62 | 54.6° | 65.0° |
| O5 | C5 | C6 | H5 | 118.6° | 120.0° |
| O5 | C5 | C6 | O6 | 56.1° | 65.0° |
| C5 | O5 | C1 | H1 | 176.9° | 178.9° |
| O5 | C5 | C4 | H4 | 53.4° | 62.4° |
| O5 | C5 | C6 | H61 | 63.6° | 174.9° |
| O5 | C5 | C6 | H62 | 175.8° | 55.0° |
| C5 | O5 | C1 | O1 | 62.0° | 58.8° |
| C5 | C6 | O6 | H61 | 119.7° | 120.0° |
| C5 | C6 | O6 | H62 | 119.7° | 120.0° |
| C6 | C5 | C4 | H4 | 66.7° | 57.7° |
| C5 | C6 | H61 | H62 | 120.8° | 120.0° |
| O6 | C6 | C5 | H5 | 174.7° | 55.0° |
| O6 | C6 | H61 | H62 | 120.9° | 120.0° |
| H9 | C7 | C8 | H11 | 66.7° | 180.0° |
| H9 | C7 | C8 | H12 | 173.4° | 60.1° |
| H10 | C7 | C8 | H11 | 53.4° | 60.0° |
| H10 | C7 | C8 | H12 | 66.4° | 180.0° |
| H11 | C8 | C9 | H13 | 168.6° | 180.0° |
| H11 | C8 | C9 | H6 | 48.8° | 60.0° |
| H12 | C8 | C9 | H13 | 71.6° | 60.0° |
| H12 | C8 | C9 | H6 | 168.7° | 180.0° |
| H13 | C9 | C10 | H7 | 85.4° | 180.0° |
| H13 | C9 | C10 | H14 | 157.4° | 60.0° |
| H6 | C9 | C10 | H7 | 34.3° | 60.0° |
| H6 | C9 | C10 | H14 | 82.9° | 180.0° |
| H7 | C10 | C11 | H15 | 3.6° | 180.0° |
| H7 | C10 | C11 | H16 | 105.9° | 60.0° |
| H8 | C12 | C31 | H30 | 58.4° | 60.0° |
| H8 | C12 | C31 | H31 | 178.4° | 180.0° |
| H8 | C12 | C31 | H32 | 61.6° | 60.0° |
| H8 | C12 | C11 | H15 | 179.8° | 180.0° |
| H8 | C12 | C11 | H16 | 70.8° | 60.1° |
| H1 | C1 | C2 | H2 | 51.4° | 57.7° |
| H1 | C1 | O1 | HO1 | 58.8° | 60.1° |
| H2 | C2 | C3 | H3 | 172.4° | 177.0° |
| H2 | C2 | O2 | HO2 | 62.9° | 60.1° |
| H2 | C2 | C1 | O1 | 169.0° | 177.7° |
| H3 | C3 | C4 | H4 | 178.8° | 177.1° |
| H3 | C3 | O3 | HO3 | 60.1° | 60.2° |
| H4 | C4 | C5 | H5 | 173.0° | 177.7° |
| H4 | C4 | O4 | HO4 | 60.4° | 60.1° |
| H5 | C5 | C6 | H61 | 55.0° | 65.1° |
| H5 | C5 | C6 | H62 | 65.6° | 175.0° |
| H30 | C31 | H31 | H32 | 120.0° | 120.0° |
| H30 | C31 | C12 | H17 | 58.4° | 60.0° |
| H31 | C31 | C12 | H17 | 61.6° | 60.0° |
| H32 | C31 | C12 | H17 | 178.4° | 180.0° |
| H14 | C10 | C11 | H15 | 120.8° | 60.0° |
| H14 | C10 | C11 | H16 | 11.3° | 180.0° |
| H15 | C11 | C12 | H17 | 63.0° | 60.0° |
| H16 | C11 | C12 | H17 | 172.4° | 179.9° |
