OBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | O1 | sing | 1.34Å | 1.40Å | |
| C3 | O2 | doub | 1.21Å | 1.18Å | |
| O1 | C2 | sing | 1.45Å | 1.40Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| O3 | C9 | doub | 1.21Å | 1.26Å | |
| C9 | O4 | sing | 1.34Å | 1.26Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 111.5° | 109.4° |
| C4 | C3 | O1 | 120.3° | 120.0° |
| C4 | C3 | O2 | 119.5° | 120.1° |
| C3 | C4 | H1 | 109.0° | 109.5° |
| C3 | C4 | H2 | 109.0° | 109.5° |
| C4 | C5 | C6 | 112.8° | 109.5° |
| C5 | C4 | H1 | 109.0° | 109.5° |
| C5 | C4 | H2 | 109.0° | 109.5° |
| C4 | C5 | H12 | 108.6° | 109.5° |
| C4 | C5 | H13 | 108.6° | 109.5° |
| C1 | C2 | O1 | 109.0° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C1 | C2 | H14 | 109.6° | 109.4° |
| C1 | C2 | H15 | 109.6° | 109.4° |
| O1 | C3 | O2 | 120.2° | 119.9° |
| C3 | O1 | C2 | 114.0° | 117.0° |
| O1 | C2 | H14 | 109.6° | 109.5° |
| O1 | C2 | H15 | 109.6° | 109.5° |
| C5 | C6 | C7 | 111.8° | 109.5° |
| C5 | C6 | H5 | 108.9° | 109.5° |
| C5 | C6 | H6 | 108.9° | 109.5° |
| C6 | C5 | H12 | 108.7° | 109.4° |
| C6 | C5 | H13 | 108.6° | 109.4° |
| C6 | C7 | C8 | 112.3° | 109.5° |
| C7 | C6 | H5 | 108.9° | 109.5° |
| C7 | C6 | H6 | 108.9° | 109.5° |
| C6 | C7 | H7 | 108.8° | 109.4° |
| C6 | C7 | H8 | 108.7° | 109.4° |
| C7 | C8 | C9 | 112.2° | 109.5° |
| C7 | C8 | H3 | 108.8° | 109.5° |
| C7 | C8 | H4 | 108.8° | 109.5° |
| C8 | C7 | H7 | 108.8° | 109.5° |
| C8 | C7 | H8 | 108.8° | 109.5° |
| C8 | C9 | O3 | 120.0° | 120.0° |
| C8 | C9 | O4 | 120.1° | 120.0° |
| C9 | C8 | H3 | 108.8° | 109.5° |
| C9 | C8 | H4 | 108.8° | 109.5° |
| O3 | C9 | O4 | 120.0° | 120.0° |
| C9 | O4 | H16 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | C5 | H13 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H1 | 120.3° | 120.0° |
| C3 | C4 | C5 | H2 | 120.3° | 120.0° |
| C4 | C3 | O1 | O2 | 179.9° | 180.0° |
| C4 | C3 | O1 | C2 | 165.9° | 180.0° |
| C3 | C4 | C5 | C6 | 160.7° | 180.0° |
| C3 | C4 | H1 | H2 | 119.1° | 120.1° |
| C3 | C4 | C5 | H12 | 78.8° | 60.0° |
| C3 | C4 | C5 | H13 | 40.2° | 60.0° |
| C5 | C4 | C3 | O1 | 145.9° | 180.0° |
| C5 | C4 | C3 | O2 | 34.2° | 0.0° |
| C4 | C5 | C6 | H12 | 120.5° | 120.0° |
| C4 | C5 | C6 | H13 | 120.5° | 120.0° |
| C4 | C5 | C6 | C7 | 160.8° | 180.0° |
| C5 | C4 | H1 | H2 | 119.1° | 120.0° |
| C4 | C5 | C6 | H5 | 78.9° | 60.0° |
| C4 | C5 | C6 | H6 | 40.4° | 60.0° |
| C4 | C5 | H12 | H13 | 118.5° | 120.1° |
| C1 | C2 | O1 | C3 | 100.8° | 180.0° |
| C1 | C2 | O1 | H14 | 119.9° | 120.0° |
| C1 | C2 | O1 | H15 | 119.9° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | H14 | H15 | 120.2° | 120.0° |
| O1 | C3 | C4 | H1 | 25.6° | 60.0° |
| O1 | C3 | C4 | H2 | 93.8° | 60.0° |
| C3 | O1 | C2 | H14 | 19.1° | 60.0° |
| C3 | O1 | C2 | H15 | 139.2° | 60.0° |
| O2 | C3 | O1 | C2 | 14.2° | 0.0° |
| O2 | C3 | C4 | H1 | 154.5° | 120.0° |
| O2 | C3 | C4 | H2 | 86.1° | 120.0° |
| O1 | C2 | C1 | H9 | 180.0° | 60.0° |
| O1 | C2 | C1 | H10 | 60.0° | 60.0° |
| O1 | C2 | C1 | H11 | 60.0° | 180.0° |
| O1 | C2 | H14 | H15 | 120.3° | 120.0° |
| C5 | C6 | C7 | H5 | 120.4° | 120.0° |
| C5 | C6 | C7 | H6 | 120.4° | 120.0° |
| C5 | C6 | C7 | C8 | 176.0° | 180.0° |
| C6 | C5 | C4 | H1 | 40.4° | 60.0° |
| C6 | C5 | C4 | H2 | 79.0° | 60.0° |
| C5 | C6 | H5 | H6 | 119.0° | 119.9° |
| C5 | C6 | C7 | H7 | 55.5° | 60.0° |
| C5 | C6 | C7 | H8 | 63.6° | 60.0° |
| C6 | C5 | H12 | H13 | 118.4° | 119.9° |
| C6 | C7 | C8 | H7 | 120.4° | 120.0° |
| C6 | C7 | C8 | H8 | 120.4° | 120.0° |
| C6 | C7 | C8 | C9 | 77.3° | 180.0° |
| C6 | C7 | C8 | H3 | 43.1° | 60.0° |
| C6 | C7 | C8 | H4 | 162.3° | 60.0° |
| C7 | C6 | H5 | H6 | 118.9° | 120.0° |
| C6 | C7 | H7 | H8 | 118.7° | 120.0° |
| C7 | C6 | C5 | H12 | 40.3° | 60.0° |
| C7 | C6 | C5 | H13 | 78.7° | 60.0° |
| C7 | C8 | C9 | H3 | 120.4° | 120.0° |
| C7 | C8 | C9 | H4 | 120.4° | 120.0° |
| C7 | C8 | C9 | O3 | 141.9° | 0.0° |
| C7 | C8 | C9 | O4 | 38.3° | 180.0° |
| C7 | C8 | H3 | H4 | 118.7° | 120.0° |
| C8 | C7 | C6 | H5 | 63.7° | 60.0° |
| C8 | C7 | C6 | H6 | 55.6° | 60.0° |
| C8 | C7 | H7 | H8 | 118.7° | 120.0° |
| C8 | C9 | O3 | O4 | 179.8° | 180.0° |
| C9 | C8 | H3 | H4 | 118.8° | 119.9° |
| C9 | C8 | C7 | H7 | 162.2° | 60.0° |
| C9 | C8 | C7 | H8 | 43.1° | 60.0° |
| C8 | C9 | O4 | H16 | 179.9° | 180.0° |
| O3 | C9 | C8 | H3 | 21.5° | 120.0° |
| O3 | C9 | C8 | H4 | 97.7° | 120.0° |
| O3 | C9 | O4 | H16 | 0.0° | 0.0° |
| O4 | C9 | C8 | H3 | 158.7° | 60.0° |
| O4 | C9 | C8 | H4 | 82.1° | 60.0° |
| H1 | C4 | C5 | H12 | 160.9° | 180.0° |
| H1 | C4 | C5 | H13 | 80.1° | 60.0° |
| H2 | C4 | C5 | H12 | 41.5° | 60.0° |
| H2 | C4 | C5 | H13 | 160.5° | 180.0° |
| H3 | C8 | C7 | H7 | 77.4° | 180.0° |
| H3 | C8 | C7 | H8 | 163.5° | 60.0° |
| H4 | C8 | C7 | H7 | 41.8° | 60.0° |
| H4 | C8 | C7 | H8 | 77.3° | 180.0° |
| H5 | C6 | C7 | H7 | 175.9° | 180.0° |
| H5 | C6 | C7 | H8 | 56.8° | 60.0° |
| H5 | C6 | C5 | H12 | 160.6° | 60.1° |
| H5 | C6 | C5 | H13 | 41.6° | 180.0° |
| H6 | C6 | C7 | H7 | 64.8° | 60.0° |
| H6 | C6 | C7 | H8 | 176.0° | 180.0° |
| H6 | C6 | C5 | H12 | 80.1° | 180.0° |
| H6 | C6 | C5 | H13 | 160.9° | 60.1° |
| H9 | C1 | H10 | H11 | 120.0° | 120.1° |
| H9 | C1 | C2 | H14 | 60.1° | 60.0° |
| H9 | C1 | C2 | H15 | 60.1° | 180.0° |
| H10 | C1 | C2 | H14 | 59.9° | 180.0° |
| H10 | C1 | C2 | H15 | 180.0° | 60.0° |
| H11 | C1 | C2 | H14 | 179.9° | 60.0° |
| H11 | C1 | C2 | H15 | 59.9° | 60.0° |
