3QJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | B1 | sing | 1.37Å | 1.64Å | |
| B1 | O2 | sing | 1.37Å | 1.64Å | |
| B1 | C13 | sing | 1.60Å | 1.66Å | |
| C13 | C12 | sing | 1.53Å | 1.57Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| B1 | O1 | sing | 1.37Å | 1.67Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | B1 | O2 | 109.2° | 109.5° |
| O3 | B1 | C13 | 111.1° | 109.5° |
| B1 | O3 | H1 | 109.5° | 114.0° |
| O3 | B1 | O1 | 109.4° | 109.5° |
| O2 | B1 | C13 | 110.7° | 109.4° |
| B1 | O2 | H2 | 109.5° | 114.0° |
| O2 | B1 | O1 | 107.4° | 109.4° |
| B1 | C13 | C12 | 108.5° | 109.5° |
| B1 | C13 | H3 | 109.7° | 109.4° |
| B1 | C13 | H4 | 109.7° | 109.5° |
| C13 | B1 | O1 | 108.9° | 109.5° |
| C13 | C12 | C11 | 112.6° | 109.5° |
| C12 | C13 | H3 | 109.7° | 109.5° |
| C12 | C13 | H4 | 109.7° | 109.5° |
| C13 | C12 | H5 | 108.7° | 109.4° |
| C13 | C12 | H6 | 108.7° | 109.5° |
| C12 | C11 | C10 | 113.3° | 109.5° |
| C11 | C12 | H5 | 108.7° | 109.5° |
| C11 | C12 | H6 | 108.7° | 109.4° |
| C12 | C11 | H7 | 108.5° | 109.5° |
| C12 | C11 | H8 | 108.5° | 109.4° |
| C11 | C10 | C9 | 111.8° | 109.5° |
| C10 | C11 | H7 | 108.5° | 109.5° |
| C10 | C11 | H8 | 108.5° | 109.4° |
| C11 | C10 | H9 | 108.9° | 109.5° |
| C11 | C10 | H10 | 108.9° | 109.5° |
| C10 | C9 | C8 | 113.0° | 109.5° |
| C9 | C10 | H9 | 108.9° | 109.5° |
| C9 | C10 | H10 | 108.9° | 109.5° |
| C10 | C9 | H11 | 108.6° | 109.5° |
| C10 | C9 | H12 | 108.6° | 109.4° |
| C8 | C9 | H11 | 108.6° | 109.5° |
| C8 | C9 | H12 | 108.6° | 109.4° |
| C9 | C8 | H13 | 109.5° | 109.5° |
| C9 | C8 | H14 | 109.5° | 109.5° |
| C9 | C8 | H15 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.6° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.4° | 109.5° |
| H13 | C8 | H14 | 109.4° | 109.4° |
| H13 | C8 | H15 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.4° |
| B1 | O1 | H16 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | B1 | O2 | C13 | 122.7° | 120.0° |
| O3 | B1 | O2 | O1 | 118.5° | 120.0° |
| O3 | B1 | C13 | O1 | 120.6° | 120.0° |
| O3 | B1 | C13 | C12 | 168.8° | 60.0° |
| O3 | B1 | O2 | H2 | 180.0° | 180.0° |
| O3 | B1 | C13 | H3 | 49.0° | 60.0° |
| O3 | B1 | C13 | H4 | 71.3° | 180.0° |
| O3 | B1 | O1 | H16 | 180.0° | 59.9° |
| O2 | B1 | C13 | O1 | 117.9° | 120.0° |
| O2 | B1 | C13 | C12 | 69.6° | 60.0° |
| O2 | B1 | O3 | H1 | 180.0° | 180.0° |
| O2 | B1 | C13 | H3 | 170.5° | 180.0° |
| O2 | B1 | C13 | H4 | 50.2° | 60.0° |
| O2 | B1 | O1 | H16 | 61.6° | 60.1° |
| B1 | C13 | C12 | H3 | 119.9° | 120.0° |
| B1 | C13 | C12 | H4 | 119.8° | 120.1° |
| B1 | C13 | C12 | C11 | 170.0° | 180.0° |
| C13 | B1 | O3 | H1 | 57.5° | 60.0° |
| C13 | B1 | O2 | H2 | 57.3° | 60.0° |
| B1 | C13 | H3 | H4 | 120.4° | 120.0° |
| B1 | C13 | C12 | H5 | 69.5° | 60.1° |
| B1 | C13 | C12 | H6 | 49.5° | 60.0° |
| C13 | B1 | O1 | H16 | 58.4° | 180.0° |
| C13 | C12 | C11 | H5 | 120.5° | 120.0° |
| C13 | C12 | C11 | H6 | 120.4° | 120.0° |
| C13 | C12 | C11 | C10 | 168.3° | 180.0° |
| C12 | C13 | H3 | H4 | 120.4° | 120.0° |
| C13 | C12 | H5 | H6 | 118.6° | 120.0° |
| C13 | C12 | C11 | H7 | 71.1° | 60.0° |
| C13 | C12 | C11 | H8 | 47.8° | 60.0° |
| C12 | C13 | B1 | O1 | 48.3° | 180.0° |
| C12 | C11 | C10 | H7 | 120.6° | 120.0° |
| C12 | C11 | C10 | H8 | 120.5° | 119.9° |
| C12 | C11 | C10 | C9 | 161.5° | 180.0° |
| C11 | C12 | C13 | H3 | 50.1° | 60.0° |
| C11 | C12 | C13 | H4 | 70.2° | 60.0° |
| C11 | C12 | H5 | H6 | 118.6° | 120.0° |
| C12 | C11 | H7 | H8 | 118.2° | 120.0° |
| C12 | C11 | C10 | H9 | 41.1° | 59.9° |
| C12 | C11 | C10 | H10 | 78.2° | 60.0° |
| C11 | C10 | C9 | H9 | 120.4° | 120.1° |
| C11 | C10 | C9 | H10 | 120.3° | 120.0° |
| C11 | C10 | C9 | C8 | 166.2° | 180.0° |
| C10 | C11 | C12 | H5 | 47.8° | 60.0° |
| C10 | C11 | C12 | H6 | 71.2° | 60.1° |
| C10 | C11 | H7 | H8 | 118.3° | 120.0° |
| C11 | C10 | H9 | H10 | 118.9° | 120.0° |
| C11 | C10 | C9 | H11 | 45.6° | 59.9° |
| C11 | C10 | C9 | H12 | 73.3° | 60.1° |
| C10 | C9 | C8 | H11 | 120.5° | 120.1° |
| C10 | C9 | C8 | H12 | 120.5° | 119.9° |
| C9 | C10 | C11 | H7 | 77.9° | 60.0° |
| C9 | C10 | C11 | H8 | 41.0° | 60.1° |
| C9 | C10 | H9 | H10 | 118.9° | 120.0° |
| C10 | C9 | H11 | H12 | 118.3° | 120.0° |
| C10 | C9 | C8 | H13 | 180.0° | 59.9° |
| C10 | C9 | C8 | H14 | 60.0° | 60.0° |
| C10 | C9 | C8 | H15 | 60.0° | 180.0° |
| C8 | C9 | C10 | H9 | 73.4° | 59.9° |
| C8 | C9 | C10 | H10 | 45.8° | 60.0° |
| C8 | C9 | H11 | H12 | 118.4° | 120.0° |
| C9 | C8 | H13 | H14 | 120.0° | 120.0° |
| C9 | C8 | H13 | H15 | 120.0° | 120.1° |
| C9 | C8 | H14 | H15 | 120.0° | 120.0° |
| H1 | O3 | B1 | O1 | 62.7° | 60.0° |
| H2 | O2 | B1 | O1 | 61.5° | 60.0° |
| H3 | C13 | C12 | H5 | 170.6° | 180.0° |
| H3 | C13 | C12 | H6 | 70.3° | 60.0° |
| H3 | C13 | B1 | O1 | 71.6° | 60.0° |
| H4 | C13 | C12 | H5 | 50.3° | 60.0° |
| H4 | C13 | C12 | H6 | 169.4° | 179.9° |
| H4 | C13 | B1 | O1 | 168.1° | 59.9° |
| H5 | C12 | C11 | H7 | 168.4° | 180.0° |
| H5 | C12 | C11 | H8 | 72.7° | 59.9° |
| H6 | C12 | C11 | H7 | 49.4° | 59.9° |
| H6 | C12 | C11 | H8 | 168.2° | NaN° |
| H7 | C11 | C10 | H9 | 161.7° | 180.0° |
| H7 | C11 | C10 | H10 | 42.4° | 60.0° |
| H8 | C11 | C10 | H9 | 79.4° | 60.0° |
| H8 | C11 | C10 | H10 | 161.3° | 180.0° |
| H9 | C10 | C9 | H11 | 166.0° | 180.0° |
| H9 | C10 | C9 | H12 | 47.1° | 60.0° |
| H10 | C10 | C9 | H11 | 74.7° | 60.0° |
| H10 | C10 | C9 | H12 | 166.4° | 180.0° |
| H11 | C9 | C8 | H13 | 59.5° | 180.0° |
| H11 | C9 | C8 | H14 | 179.4° | 60.0° |
| H11 | C9 | C8 | H15 | 60.5° | 59.9° |
| H12 | C9 | C8 | H13 | 59.4° | 60.0° |
| H12 | C9 | C8 | H14 | 60.5° | 180.0° |
| H12 | C9 | C8 | H15 | 179.4° | 60.1° |
| H13 | C8 | H14 | H15 | 120.0° | 120.0° |
