R35
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.58Å | |
| C2 | C7 | sing | 1.53Å | 1.54Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | O2 | doub | 1.21Å | 1.36Å | |
| C8 | O3 | sing | 1.34Å | 1.43Å | |
| C1 | O4 | sing | 1.34Å | 1.43Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.7° | 120.0° |
| O1 | C1 | O4 | 107.9° | 120.0° |
| C1 | C2 | C3 | 116.5° | 109.5° |
| C1 | C2 | C7 | 108.4° | 109.5° |
| C1 | C2 | H1 | 108.1° | 109.5° |
| C2 | C1 | O4 | 130.4° | 120.0° |
| C3 | C2 | C7 | 116.3° | 109.5° |
| C3 | C2 | H1 | 98.3° | 109.4° |
| C2 | C3 | C4 | 113.9° | 109.4° |
| C2 | C3 | C5 | 105.7° | 109.5° |
| C2 | C3 | C6 | 109.0° | 109.5° |
| C7 | C2 | H1 | 108.3° | 109.5° |
| C2 | C7 | C8 | 113.3° | 109.5° |
| C2 | C7 | H11 | 108.2° | 109.5° |
| C2 | C7 | H12 | 108.2° | 109.4° |
| C4 | C3 | C5 | 107.1° | 109.5° |
| C4 | C3 | C6 | 108.8° | 109.4° |
| C3 | C4 | H2 | 109.5° | 109.5° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C5 | C3 | C6 | 112.3° | 109.5° |
| C3 | C5 | H5 | 109.5° | 109.5° |
| C3 | C5 | H6 | 109.4° | 109.5° |
| C3 | C5 | H7 | 109.5° | 109.5° |
| C3 | C6 | H8 | 109.5° | 109.5° |
| C3 | C6 | H9 | 109.5° | 109.5° |
| C3 | C6 | H10 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H4 | 109.4° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H5 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H8 | C6 | H9 | 109.4° | 109.5° |
| H8 | C6 | H10 | 109.5° | 109.4° |
| H9 | C6 | H10 | 109.4° | 109.4° |
| C8 | C7 | H11 | 108.2° | 109.4° |
| C8 | C7 | H12 | 108.2° | 109.5° |
| C7 | C8 | O2 | 125.3° | 120.0° |
| C7 | C8 | O3 | 120.0° | 120.0° |
| H11 | C7 | H12 | 110.7° | 109.5° |
| O2 | C8 | O3 | 114.7° | 120.0° |
| C8 | O3 | H13 | 109.5° | 117.0° |
| C1 | O4 | H14 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O4 | 180.0° | 179.7° |
| O1 | C1 | C2 | C3 | 81.6° | 120.0° |
| O1 | C1 | C2 | C7 | 51.8° | 0.0° |
| O1 | C1 | C2 | H1 | 169.0° | 120.0° |
| O1 | C1 | O4 | H14 | 0.0° | 0.0° |
| C1 | C2 | C3 | C7 | 129.7° | 120.0° |
| C1 | C2 | C3 | H1 | 115.0° | 120.0° |
| C1 | C2 | C7 | H1 | 117.0° | 120.0° |
| C1 | C2 | C3 | C4 | 77.6° | 53.4° |
| C1 | C2 | C3 | C5 | 165.0° | 173.5° |
| C1 | C2 | C3 | C6 | 44.1° | 66.5° |
| C1 | C2 | C7 | C8 | 62.7° | 66.3° |
| C1 | C2 | C7 | H11 | 177.3° | 173.8° |
| C1 | C2 | C7 | H12 | 57.3° | 53.7° |
| C2 | C1 | O4 | H14 | 180.0° | 179.7° |
| C3 | C2 | C7 | H1 | 109.5° | 119.9° |
| C2 | C3 | C4 | C5 | 116.6° | 120.1° |
| C2 | C3 | C4 | C6 | 121.8° | 120.0° |
| C2 | C3 | C5 | C6 | 118.8° | 120.0° |
| C2 | C3 | C4 | H2 | 180.0° | 60.0° |
| C2 | C3 | C4 | H3 | 60.0° | 180.0° |
| C2 | C3 | C4 | H4 | 60.0° | 60.0° |
| C2 | C3 | C5 | H5 | 180.0° | 53.0° |
| C2 | C3 | C5 | H6 | 60.0° | 173.1° |
| C2 | C3 | C5 | H7 | 60.0° | 67.0° |
| C2 | C3 | C6 | H8 | 180.0° | 60.0° |
| C2 | C3 | C6 | H9 | 60.0° | 180.0° |
| C2 | C3 | C6 | H10 | 60.0° | 60.0° |
| C3 | C2 | C7 | C8 | 163.8° | 173.7° |
| C3 | C2 | C7 | H11 | 43.8° | 53.7° |
| C3 | C2 | C7 | H12 | 76.2° | 66.3° |
| C3 | C2 | C1 | O4 | 98.4° | 60.3° |
| C7 | C2 | C3 | C4 | 52.1° | 66.6° |
| C7 | C2 | C3 | C5 | 65.2° | 53.4° |
| C7 | C2 | C3 | C6 | 173.8° | 173.4° |
| C2 | C7 | C8 | H11 | 120.0° | 120.0° |
| C2 | C7 | C8 | H12 | 120.0° | 120.0° |
| C2 | C7 | H11 | H12 | 118.4° | 120.0° |
| C2 | C7 | C8 | O2 | 66.5° | 6.0° |
| C2 | C7 | C8 | O3 | 114.8° | 174.0° |
| C7 | C2 | C1 | O4 | 128.2° | 179.7° |
| H1 | C2 | C3 | C4 | 167.4° | 173.4° |
| H1 | C2 | C3 | C5 | 50.0° | 66.5° |
| H1 | C2 | C3 | C6 | 70.9° | 53.5° |
| H1 | C2 | C7 | C8 | 54.3° | 53.8° |
| H1 | C2 | C7 | H11 | 65.6° | 66.2° |
| H1 | C2 | C7 | H12 | 174.4° | 173.8° |
| H1 | C2 | C1 | O4 | 11.0° | 59.7° |
| C4 | C3 | C5 | C6 | 119.4° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H4 | 120.0° | 120.0° |
| C3 | C4 | H3 | H4 | 120.0° | 120.0° |
| C4 | C3 | C5 | H5 | 58.2° | 173.0° |
| C4 | C3 | C5 | H6 | 61.8° | 66.9° |
| C4 | C3 | C5 | H7 | 178.2° | 53.0° |
| C4 | C3 | C6 | H8 | 55.3° | 60.0° |
| C4 | C3 | C6 | H9 | 175.3° | 60.0° |
| C4 | C3 | C6 | H10 | 64.8° | 180.0° |
| C5 | C3 | C4 | H2 | 63.5° | 60.0° |
| C5 | C3 | C4 | H3 | 176.5° | 60.0° |
| C5 | C3 | C4 | H4 | 56.5° | 180.0° |
| C3 | C5 | H5 | H6 | 120.0° | 120.1° |
| C3 | C5 | H5 | H7 | 120.0° | 120.0° |
| C3 | C5 | H6 | H7 | 120.0° | 120.0° |
| C5 | C3 | C6 | H8 | 63.1° | 180.0° |
| C5 | C3 | C6 | H9 | 56.9° | 60.0° |
| C5 | C3 | C6 | H10 | 176.8° | 60.0° |
| C6 | C3 | C4 | H2 | 58.2° | 180.0° |
| C6 | C3 | C4 | H3 | 61.9° | 60.0° |
| C6 | C3 | C4 | H4 | 178.2° | 60.0° |
| C6 | C3 | C5 | H5 | 61.2° | 67.0° |
| C6 | C3 | C5 | H6 | 178.8° | 53.0° |
| C6 | C3 | C5 | H7 | 58.8° | 173.0° |
| C3 | C6 | H8 | H9 | 120.0° | 120.1° |
| C3 | C6 | H8 | H10 | 120.0° | 120.0° |
| C3 | C6 | H9 | H10 | 120.0° | 120.0° |
| H2 | C4 | H3 | H4 | 120.0° | 120.0° |
| H5 | C5 | H6 | H7 | 120.0° | 120.0° |
| H8 | C6 | H9 | H10 | 120.0° | 119.9° |
| C8 | C7 | H11 | H12 | 118.5° | 120.0° |
| C7 | C8 | O2 | O3 | 178.8° | 180.0° |
| C7 | C8 | O3 | H13 | 178.8° | 180.0° |
| H11 | C7 | C8 | O2 | 53.5° | 114.0° |
| H11 | C7 | C8 | O3 | 125.2° | 66.0° |
| H12 | C7 | C8 | O2 | 173.5° | 126.0° |
| H12 | C7 | C8 | O3 | 5.2° | 54.0° |
| O2 | C8 | O3 | H13 | 0.0° | 0.0° |
