DTK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| O5 | C1 | sing | 1.43Å | 1.43Å | |
| C7 | C1 | sing | 1.53Å | 1.52Å | |
| C7 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | C10 | sing | 1.53Å | 1.56Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | O11 | sing | 1.43Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| O12 | C8 | sing | 1.43Å | 1.44Å | |
| O12 | C12 | sing | 1.43Å | 1.45Å | |
| C8 | O8 | sing | 1.43Å | 1.43Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C13 | O13 | sing | 1.43Å | 1.44Å | |
| O8 | CM | sing | 1.43Å | 1.46Å | |
| O11 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| O13 | H6 | sing | 0.97Å | 0.95Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| CM | H11 | sing | 1.09Å | 1.10Å | |
| CM | H12 | sing | 1.09Å | 1.10Å | |
| CM | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| O4 | H22 | sing | 0.97Å | 0.95Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| C6 | H24 | sing | 1.09Å | 1.10Å | |
| C6 | H25 | sing | 1.09Å | 1.10Å | |
| C6 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 115.9° | 109.4° |
| C6 | C5 | O5 | 107.9° | 109.5° |
| C6 | C5 | H23 | 108.5° | 109.5° |
| C5 | C6 | H24 | 109.5° | 109.5° |
| C5 | C6 | H25 | 109.5° | 109.4° |
| C5 | C6 | H26 | 109.5° | 109.5° |
| C4 | C5 | O5 | 106.5° | 109.4° |
| C5 | C4 | O4 | 114.6° | 109.6° |
| C5 | C4 | C3 | 111.6° | 109.2° |
| C5 | C4 | H21 | 108.1° | 109.6° |
| C4 | C5 | H23 | 108.4° | 109.4° |
| C5 | O5 | C1 | 115.8° | 114.1° |
| O5 | C5 | H23 | 109.6° | 109.5° |
| O4 | C4 | C3 | 104.8° | 109.5° |
| O4 | C4 | H21 | 109.4° | 109.6° |
| C4 | O4 | H22 | 109.5° | 114.0° |
| C4 | C3 | O3 | 106.9° | 109.5° |
| C4 | C3 | C2 | 109.9° | 109.0° |
| C4 | C3 | H19 | 109.1° | 109.6° |
| C3 | C4 | H21 | 108.2° | 109.5° |
| O5 | C1 | C7 | 108.2° | 109.5° |
| O5 | C1 | C2 | 109.1° | 109.4° |
| O5 | C1 | H16 | 108.3° | 109.5° |
| C1 | C7 | C10 | 115.3° | 109.5° |
| C7 | C1 | C2 | 116.9° | 109.5° |
| C1 | C7 | H14 | 108.0° | 109.5° |
| C1 | C7 | H15 | 108.0° | 109.4° |
| C7 | C1 | H16 | 107.2° | 109.5° |
| C7 | C10 | C9 | 111.3° | 109.6° |
| C7 | C10 | C11 | 112.0° | 109.5° |
| C7 | C10 | H7 | 107.5° | 109.6° |
| C10 | C7 | H14 | 108.0° | 109.5° |
| C10 | C7 | H15 | 108.0° | 109.5° |
| C10 | C9 | C8 | 108.8° | 109.2° |
| C9 | C10 | C11 | 110.5° | 109.0° |
| C9 | C10 | H7 | 107.5° | 109.6° |
| C10 | C9 | H8 | 109.6° | 109.5° |
| C10 | C9 | H9 | 109.6° | 109.5° |
| C9 | C8 | O12 | 105.9° | 109.4° |
| C9 | C8 | O8 | 113.0° | 109.5° |
| C8 | C9 | H8 | 109.6° | 109.6° |
| C8 | C9 | H9 | 109.6° | 109.5° |
| C9 | C8 | H10 | 108.1° | 109.5° |
| O3 | C3 | C2 | 111.6° | 109.5° |
| O3 | C3 | H19 | 110.3° | 109.6° |
| C3 | O3 | H20 | 109.5° | 114.0° |
| C3 | C2 | C1 | 112.1° | 109.2° |
| C3 | C2 | O2 | 110.3° | 109.5° |
| C3 | C2 | H17 | 108.2° | 109.6° |
| C2 | C3 | H19 | 109.0° | 109.5° |
| C1 | C2 | O2 | 108.5° | 109.5° |
| C2 | C1 | H16 | 106.8° | 109.5° |
| C1 | C2 | H17 | 107.9° | 109.5° |
| C10 | C11 | O11 | 110.5° | 109.5° |
| C10 | C11 | C12 | 111.9° | 109.1° |
| C10 | C11 | H2 | 107.8° | 109.6° |
| C11 | C10 | H7 | 107.7° | 109.6° |
| O11 | C11 | C12 | 109.8° | 109.5° |
| C11 | O11 | H1 | 109.5° | 113.9° |
| O11 | C11 | H2 | 108.9° | 109.5° |
| C11 | C12 | O12 | 111.8° | 109.4° |
| C11 | C12 | C13 | 110.1° | 109.5° |
| C12 | C11 | H2 | 107.8° | 109.5° |
| C11 | C12 | H3 | 108.5° | 109.5° |
| C8 | O12 | C12 | 117.4° | 114.1° |
| O12 | C8 | O8 | 110.6° | 109.5° |
| O12 | C8 | H10 | 109.5° | 109.5° |
| O12 | C12 | C13 | 108.1° | 109.5° |
| O12 | C12 | H3 | 109.7° | 109.5° |
| C8 | O8 | CM | 121.4° | 114.0° |
| O8 | C8 | H10 | 109.6° | 109.5° |
| O2 | C2 | H17 | 109.7° | 109.6° |
| C2 | O2 | H18 | 109.5° | 114.0° |
| C12 | C13 | O13 | 109.6° | 109.5° |
| C13 | C12 | H3 | 108.6° | 109.5° |
| C12 | C13 | H4 | 109.4° | 109.5° |
| C12 | C13 | H5 | 109.4° | 109.5° |
| O13 | C13 | H4 | 109.5° | 109.4° |
| O13 | C13 | H5 | 109.5° | 109.5° |
| C13 | O13 | H6 | 109.5° | 114.0° |
| O8 | CM | H11 | 109.5° | 109.5° |
| O8 | CM | H12 | 109.5° | 109.5° |
| O8 | CM | H13 | 109.5° | 109.6° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.6° |
| H11 | CM | H12 | 109.5° | 109.4° |
| H11 | CM | H13 | 109.5° | 109.5° |
| H12 | CM | H13 | 109.5° | 109.4° |
| H14 | C7 | H15 | 109.4° | 109.4° |
| H24 | C6 | H25 | 109.5° | 109.4° |
| H24 | C6 | H26 | 109.5° | 109.4° |
| H25 | C6 | H26 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | O5 | 119.9° | 120.0° |
| C6 | C5 | C4 | H23 | 122.2° | 120.0° |
| C6 | C5 | O5 | H23 | 117.9° | 120.1° |
| C6 | C5 | C4 | O4 | 60.1° | 57.5° |
| C6 | C5 | C4 | C3 | 179.0° | 62.4° |
| C6 | C5 | O5 | C1 | 170.8° | 58.8° |
| C6 | C5 | C4 | H21 | 62.1° | 177.8° |
| C5 | C6 | H24 | H25 | 120.0° | 119.9° |
| C5 | C6 | H24 | H26 | 120.0° | 120.0° |
| C5 | C6 | H25 | H26 | 120.0° | 120.1° |
| C4 | C5 | O5 | H23 | 117.1° | 120.0° |
| C5 | C4 | O4 | C3 | 122.7° | 119.7° |
| C5 | C4 | O4 | H21 | 121.5° | 120.2° |
| C5 | C4 | C3 | H21 | 118.8° | 119.9° |
| C4 | C5 | O5 | C1 | 64.2° | 61.1° |
| C5 | C4 | C3 | O3 | 175.3° | 62.9° |
| C5 | C4 | C3 | C2 | 54.1° | 56.9° |
| C5 | C4 | C3 | H19 | 65.4° | 176.9° |
| C5 | C4 | O4 | H22 | 180.0° | 60.3° |
| C4 | C5 | C6 | H24 | 180.0° | 50.8° |
| C4 | C5 | C6 | H25 | 60.0° | 170.7° |
| C4 | C5 | C6 | H26 | 60.0° | 69.2° |
| O5 | C5 | C4 | O4 | 59.8° | 177.5° |
| O5 | C5 | C4 | C3 | 59.1° | 57.6° |
| C5 | O5 | C1 | C7 | 67.9° | 178.8° |
| C5 | O5 | C1 | C2 | 60.3° | 61.2° |
| C5 | O5 | C1 | H16 | 176.2° | 58.8° |
| O5 | C5 | C4 | H21 | 178.0° | 62.3° |
| O5 | C5 | C6 | H24 | 60.8° | 170.7° |
| O5 | C5 | C6 | H25 | 59.2° | 69.3° |
| O5 | C5 | C6 | H26 | 179.2° | 50.7° |
| O4 | C4 | C3 | H21 | 116.6° | 120.1° |
| O4 | C4 | C3 | O3 | 50.8° | 57.0° |
| O4 | C4 | C3 | C2 | 70.5° | 176.9° |
| O4 | C4 | C3 | H19 | 170.1° | 63.2° |
| O4 | C4 | C5 | H23 | 177.7° | 62.5° |
| C4 | C3 | O3 | C2 | 120.2° | 119.5° |
| C4 | C3 | O3 | H19 | 118.5° | 120.3° |
| C4 | C3 | C2 | H19 | 119.6° | 120.0° |
| C4 | C3 | C2 | C1 | 49.1° | 57.0° |
| C4 | C3 | C2 | O2 | 170.2° | 62.9° |
| C4 | C3 | C2 | H17 | 69.8° | 176.9° |
| C4 | C3 | O3 | H20 | 180.0° | 60.5° |
| C3 | C4 | O4 | H22 | 57.3° | 180.0° |
| C3 | C4 | C5 | H23 | 58.8° | 177.6° |
| O5 | C1 | C7 | C2 | 123.6° | 120.0° |
| O5 | C1 | C7 | H16 | 116.6° | 120.0° |
| O5 | C1 | C7 | C10 | 149.5° | 65.0° |
| O5 | C1 | C2 | C3 | 50.4° | 57.6° |
| O5 | C1 | C2 | H16 | 116.9° | 120.0° |
| O5 | C1 | C2 | O2 | 172.5° | 62.3° |
| O5 | C1 | C7 | H14 | 28.6° | 174.9° |
| O5 | C1 | C7 | H15 | 89.6° | 55.0° |
| O5 | C1 | C2 | H17 | 68.6° | 177.5° |
| C1 | O5 | C5 | H23 | 52.9° | 178.9° |
| C1 | C7 | C10 | H14 | 120.9° | 120.0° |
| C1 | C7 | C10 | H15 | 120.9° | 120.0° |
| C1 | C7 | C10 | C9 | 146.1° | 65.5° |
| C7 | C1 | C2 | C3 | 72.8° | 177.6° |
| C7 | C1 | C2 | H16 | 119.9° | 120.0° |
| C1 | C7 | C10 | C11 | 89.6° | 175.0° |
| C7 | C1 | C2 | O2 | 49.3° | 57.7° |
| C1 | C7 | C10 | H7 | 28.6° | 54.8° |
| C1 | C7 | H14 | H15 | 117.3° | 120.0° |
| C7 | C1 | C2 | H17 | 168.2° | 62.4° |
| C7 | C10 | C9 | C11 | 125.1° | 119.9° |
| C7 | C10 | C9 | H7 | 117.5° | 120.3° |
| C7 | C10 | C9 | C8 | 176.5° | 176.9° |
| C10 | C7 | C1 | C2 | 86.8° | 175.0° |
| C7 | C10 | C11 | H7 | 118.1° | 120.2° |
| C7 | C10 | C11 | O11 | 63.3° | 63.2° |
| C7 | C10 | C11 | C12 | 174.1° | 176.9° |
| C7 | C10 | C11 | H2 | 55.7° | 57.0° |
| C7 | C10 | C9 | H8 | 63.6° | 56.9° |
| C7 | C10 | C9 | H9 | 56.6° | 63.3° |
| C10 | C7 | H14 | H15 | 117.3° | 120.0° |
| C10 | C7 | C1 | H16 | 32.9° | 55.0° |
| C10 | C9 | C8 | H8 | 119.9° | 120.0° |
| C10 | C9 | C8 | H9 | 119.9° | 119.9° |
| C9 | C10 | C11 | H7 | 117.2° | 119.9° |
| C9 | C10 | C11 | O11 | 172.0° | 176.9° |
| C9 | C10 | C11 | C12 | 49.4° | 57.0° |
| C10 | C9 | C8 | O12 | 61.9° | 57.7° |
| C10 | C9 | C8 | O8 | 59.4° | 62.3° |
| C9 | C10 | C11 | H2 | 69.0° | 63.0° |
| C10 | C9 | H8 | H9 | 120.3° | 120.2° |
| C10 | C9 | C8 | H10 | 179.2° | 177.6° |
| C9 | C10 | C7 | H14 | 93.1° | 54.6° |
| C9 | C10 | C7 | H15 | 25.2° | 174.6° |
| C8 | C9 | C10 | C11 | 58.4° | 57.0° |
| C9 | C8 | O12 | O8 | 122.8° | 120.0° |
| C9 | C8 | O12 | H10 | 116.3° | 119.9° |
| C9 | C8 | O12 | C12 | 62.4° | 61.2° |
| C9 | C8 | O8 | H10 | 120.6° | 120.0° |
| C9 | C8 | O8 | CM | 166.3° | 170.1° |
| C8 | C9 | C10 | H7 | 59.0° | 62.8° |
| C8 | C9 | H8 | H9 | 120.3° | 120.1° |
| O3 | C3 | C2 | H19 | 122.1° | 120.2° |
| O3 | C3 | C2 | C1 | 167.5° | 62.9° |
| O3 | C3 | C2 | O2 | 71.5° | 177.2° |
| O3 | C3 | C2 | H17 | 48.6° | 57.1° |
| O3 | C3 | C4 | H21 | 65.9° | 177.2° |
| C3 | C2 | C1 | O2 | 122.1° | 119.9° |
| C3 | C2 | C1 | H17 | 119.0° | 120.0° |
| C3 | C2 | O2 | H17 | 119.1° | 120.2° |
| C3 | C2 | C1 | H16 | 167.3° | 62.4° |
| C3 | C2 | O2 | H18 | 180.0° | 60.3° |
| C2 | C3 | O3 | H20 | 59.8° | 180.0° |
| C2 | C3 | C4 | H21 | 172.9° | 63.0° |
| C1 | C2 | O2 | H17 | 117.7° | 120.2° |
| C2 | C1 | C7 | H14 | 152.3° | 55.0° |
| C2 | C1 | C7 | H15 | 34.0° | 65.0° |
| C1 | C2 | O2 | H18 | 56.8° | 180.0° |
| C1 | C2 | C3 | H19 | 70.5° | 176.9° |
| C10 | C11 | O11 | C12 | 123.9° | 119.6° |
| C10 | C11 | O11 | H2 | 118.3° | 120.2° |
| C10 | C11 | C12 | H2 | 118.4° | 120.0° |
| C10 | C11 | C12 | O12 | 45.3° | 57.6° |
| C10 | C11 | C12 | C13 | 165.4° | 177.6° |
| C10 | C11 | O11 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | H3 | 75.9° | 62.4° |
| C11 | C10 | C9 | H8 | 61.5° | 62.9° |
| C11 | C10 | C9 | H9 | 178.3° | 176.9° |
| C11 | C10 | C7 | H14 | 31.2° | 64.9° |
| C11 | C10 | C7 | H15 | 149.5° | 55.0° |
| O11 | C11 | C12 | H2 | 118.5° | 120.1° |
| O11 | C11 | C12 | O12 | 168.3° | 177.5° |
| O11 | C11 | C12 | C13 | 71.5° | 62.5° |
| O11 | C11 | C12 | H3 | 47.2° | 57.5° |
| O11 | C11 | C10 | H7 | 54.8° | 57.0° |
| C11 | C12 | O12 | C8 | 54.6° | 61.2° |
| C11 | C12 | O12 | C13 | 121.3° | 120.0° |
| C11 | C12 | O12 | H3 | 120.4° | 120.0° |
| C11 | C12 | C13 | H3 | 118.7° | 120.0° |
| C11 | C12 | C13 | O13 | 140.1° | 175.0° |
| C12 | C11 | O11 | H1 | 56.1° | 60.0° |
| C11 | C12 | C13 | H4 | 20.1° | 55.0° |
| C11 | C12 | C13 | H5 | 99.8° | 65.0° |
| C12 | C11 | C10 | H7 | 67.8° | 62.9° |
| O12 | C8 | O8 | H10 | 120.8° | 120.0° |
| C8 | O12 | C12 | C13 | 176.0° | 178.9° |
| O12 | C8 | O8 | CM | 47.8° | 70.0° |
| C8 | O12 | C12 | H3 | 65.8° | 58.8° |
| O12 | C8 | C9 | H8 | 58.0° | 62.3° |
| O12 | C8 | C9 | H9 | 178.2° | 177.5° |
| C12 | O12 | C8 | O8 | 60.4° | 58.8° |
| O12 | C12 | C13 | H3 | 118.9° | 120.0° |
| O12 | C12 | C13 | O13 | 97.5° | 65.1° |
| O12 | C12 | C11 | H2 | 73.1° | 62.4° |
| O12 | C12 | C13 | H4 | 142.5° | 175.0° |
| O12 | C12 | C13 | H5 | 22.5° | 55.0° |
| C12 | O12 | C8 | H10 | 178.7° | 178.9° |
| O8 | C8 | C9 | H8 | 179.3° | 177.7° |
| O8 | C8 | C9 | H9 | 60.5° | 57.5° |
| C8 | O8 | CM | H11 | 180.0° | 60.0° |
| C8 | O8 | CM | H12 | 60.0° | 60.0° |
| C8 | O8 | CM | H13 | 60.0° | 180.0° |
| O2 | C2 | C1 | H16 | 70.6° | 177.7° |
| O2 | C2 | C3 | H19 | 50.6° | 57.1° |
| C12 | C13 | O13 | H4 | 120.0° | 120.0° |
| C12 | C13 | O13 | H5 | 120.0° | 120.0° |
| C13 | C12 | C11 | H2 | 47.0° | 57.6° |
| C12 | C13 | H4 | H5 | 119.9° | 120.0° |
| C12 | C13 | O13 | H6 | 180.0° | 180.0° |
| O13 | C13 | C12 | H3 | 21.4° | 55.0° |
| O13 | C13 | H4 | H5 | 120.0° | 120.0° |
| CM | O8 | C8 | H10 | 73.1° | 50.0° |
| O8 | CM | H11 | H12 | 120.0° | 120.0° |
| O8 | CM | H11 | H13 | 120.0° | 120.1° |
| O8 | CM | H12 | H13 | 120.0° | 120.1° |
| H1 | O11 | C11 | H2 | 61.8° | 60.1° |
| H2 | C11 | C12 | H3 | 165.8° | 177.6° |
| H2 | C11 | C10 | H7 | 173.8° | 177.2° |
| H3 | C12 | C13 | H4 | 98.6° | 65.0° |
| H3 | C12 | C13 | H5 | 141.5° | 175.0° |
| H4 | C13 | O13 | H6 | 60.0° | 60.0° |
| H5 | C13 | O13 | H6 | 60.0° | 60.0° |
| H7 | C10 | C9 | H8 | 178.9° | 177.2° |
| H7 | C10 | C9 | H9 | 60.9° | 57.0° |
| H7 | C10 | C7 | H14 | 149.4° | 174.8° |
| H7 | C10 | C7 | H15 | 92.3° | 65.2° |
| H8 | C9 | C8 | H10 | 59.3° | 57.6° |
| H9 | C9 | C8 | H10 | 60.9° | 62.5° |
| H11 | CM | H12 | H13 | 120.0° | 120.0° |
| H14 | C7 | C1 | H16 | 88.0° | 65.0° |
| H15 | C7 | C1 | H16 | 153.8° | 175.0° |
| H16 | C1 | C2 | H17 | 48.3° | 57.6° |
| H17 | C2 | O2 | H18 | 61.0° | 59.8° |
| H17 | C2 | C3 | H19 | 170.6° | 63.1° |
| H19 | C3 | O3 | H20 | 61.5° | 59.8° |
| H19 | C3 | C4 | H21 | 53.4° | 56.9° |
| H21 | C4 | O4 | H22 | 58.5° | 59.9° |
| H21 | C4 | C5 | H23 | 60.1° | 57.7° |
| H23 | C5 | C6 | H24 | 57.9° | 69.2° |
| H23 | C5 | C6 | H25 | 177.9° | 50.7° |
| H23 | C5 | C6 | H26 | 62.2° | 170.8° |
| H24 | C6 | H25 | H26 | 120.0° | 120.0° |
