HJB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C10 | doub | 1.21Å | 1.30Å | |
| O4 | C10 | sing | 1.34Å | 1.28Å | |
| O3 | B1 | sing | 1.37Å | 1.47Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | O1 | sing | 1.44Å | 1.40Å | |
| C1 | C2 | sing | 1.51Å | 1.46Å | |
| O1 | B1 | sing | 1.38Å | 1.49Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | B1 | sing | 1.56Å | 1.57Å | |
| C4 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| B1 | O2 | sing | 1.37Å | 1.41Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| O4 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C10 | O4 | 126.2° | 120.0° |
| O5 | C10 | C9 | 120.8° | 119.9° |
| O4 | C10 | C9 | 113.0° | 120.0° |
| C10 | O4 | H12 | 109.5° | 117.0° |
| O3 | B1 | O1 | 108.7° | 110.1° |
| O3 | B1 | C4 | 106.2° | 110.1° |
| O3 | B1 | O2 | 110.5° | 110.3° |
| B1 | O3 | H6 | 109.5° | 114.0° |
| C10 | C9 | C8 | 113.7° | 109.5° |
| C10 | C9 | H10 | 108.4° | 109.5° |
| C10 | C9 | H11 | 108.4° | 109.4° |
| C5 | C3 | C2 | 118.0° | 119.8° |
| C3 | C5 | C6 | 120.0° | 120.1° |
| C5 | C3 | H3 | 121.0° | 120.1° |
| C3 | C5 | H4 | 120.0° | 119.9° |
| C3 | C2 | C1 | 121.3° | 133.6° |
| C3 | C2 | C4 | 124.8° | 120.0° |
| C2 | C3 | H3 | 121.0° | 120.1° |
| O1 | C1 | C2 | 99.6° | 106.5° |
| C1 | O1 | B1 | 120.4° | 106.1° |
| O1 | C1 | H1 | 111.9° | 110.1° |
| O1 | C1 | H2 | 111.9° | 110.1° |
| C1 | C2 | C4 | 113.9° | 106.4° |
| C2 | C1 | H1 | 111.9° | 110.0° |
| C2 | C1 | H2 | 111.9° | 110.1° |
| O1 | B1 | C4 | 94.7° | 105.9° |
| O1 | B1 | O2 | 114.3° | 110.2° |
| C5 | C6 | C7 | 121.4° | 120.0° |
| C6 | C5 | H4 | 120.0° | 119.9° |
| C5 | C6 | H5 | 119.3° | 119.9° |
| C2 | C4 | B1 | 110.5° | 106.2° |
| C2 | C4 | C7 | 117.5° | 120.2° |
| C6 | C7 | C4 | 118.3° | 119.8° |
| C6 | C7 | C8 | 119.9° | 120.1° |
| C7 | C6 | H5 | 119.3° | 120.0° |
| B1 | C4 | C7 | 132.0° | 133.6° |
| C4 | B1 | O2 | 121.0° | 110.1° |
| C4 | C7 | C8 | 121.8° | 120.1° |
| B1 | O2 | H7 | 109.5° | 114.0° |
| C7 | C8 | C9 | 118.3° | 109.5° |
| C7 | C8 | H8 | 107.2° | 109.5° |
| C7 | C8 | H9 | 107.2° | 109.5° |
| C9 | C8 | H8 | 107.2° | 109.5° |
| C9 | C8 | H9 | 107.2° | 109.4° |
| C8 | C9 | H10 | 108.4° | 109.5° |
| C8 | C9 | H11 | 108.4° | 109.4° |
| H1 | C1 | H2 | 109.5° | 110.1° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C10 | O4 | C9 | 178.1° | 180.0° |
| O5 | C10 | C9 | C8 | 70.2° | 0.0° |
| O5 | C10 | C9 | H10 | 50.4° | 120.0° |
| O5 | C10 | C9 | H11 | 169.2° | 120.0° |
| O5 | C10 | O4 | H12 | 0.0° | 0.0° |
| O4 | C10 | C9 | C8 | 111.6° | 180.0° |
| O4 | C10 | C9 | H10 | 127.8° | 60.0° |
| O4 | C10 | C9 | H11 | 9.0° | 60.0° |
| O3 | B1 | O1 | C1 | 119.1° | 90.0° |
| O3 | B1 | O1 | C4 | 108.8° | 119.0° |
| O3 | B1 | O1 | O2 | 124.0° | 121.8° |
| O3 | B1 | C4 | C2 | 117.2° | 100.9° |
| O3 | B1 | C4 | O2 | 126.9° | 121.8° |
| O3 | B1 | C4 | C7 | 62.0° | 79.1° |
| O3 | B1 | O2 | H7 | 180.0° | 58.3° |
| C10 | C9 | C8 | C7 | 72.0° | 180.0° |
| C10 | C9 | C8 | H10 | 120.6° | 120.0° |
| C10 | C9 | C8 | H11 | 120.6° | 120.0° |
| C10 | C9 | C8 | H8 | 166.7° | 60.0° |
| C10 | C9 | C8 | H9 | 49.2° | 60.0° |
| C10 | C9 | H10 | H11 | 118.1° | 120.0° |
| C9 | C10 | O4 | H12 | 178.1° | 180.0° |
| C5 | C3 | C2 | H3 | 180.0° | 180.0° |
| C5 | C3 | C2 | C1 | 178.3° | 179.9° |
| C3 | C5 | C6 | H4 | 180.0° | 179.9° |
| C5 | C3 | C2 | C4 | 2.3° | 0.0° |
| C3 | C5 | C6 | C7 | 1.4° | 0.1° |
| C3 | C5 | C6 | H5 | 178.6° | 179.9° |
| C3 | C2 | C1 | O1 | 172.0° | 162.5° |
| C3 | C2 | C1 | C4 | 176.4° | 179.9° |
| C2 | C3 | C5 | C6 | 0.8° | 0.0° |
| C3 | C2 | C4 | B1 | 177.7° | 179.9° |
| C3 | C2 | C4 | C7 | 1.6° | 0.0° |
| C3 | C2 | C1 | H1 | 53.6° | 43.2° |
| C3 | C2 | C1 | H2 | 69.6° | 78.3° |
| C2 | C3 | C5 | H4 | 179.2° | 180.0° |
| O1 | C1 | C2 | H1 | 118.4° | 119.3° |
| O1 | C1 | C2 | H2 | 118.4° | 119.3° |
| O1 | C1 | C2 | C4 | 4.4° | 17.6° |
| C1 | O1 | B1 | C4 | 10.2° | 29.0° |
| C1 | O1 | B1 | O2 | 117.0° | 148.1° |
| O1 | C1 | H1 | H2 | 124.6° | 121.5° |
| C2 | C1 | O1 | B1 | 9.8° | 29.6° |
| C1 | C2 | C4 | B1 | 1.4° | 0.2° |
| C1 | C2 | C4 | C7 | 177.9° | 179.9° |
| C2 | C1 | H1 | H2 | 124.6° | 121.5° |
| C1 | C2 | C3 | H3 | 1.7° | 0.1° |
| O1 | B1 | C4 | C2 | 6.2° | 18.1° |
| O1 | B1 | C4 | O2 | 122.1° | 119.1° |
| O1 | B1 | C4 | C7 | 173.1° | 161.8° |
| B1 | O1 | C1 | H1 | 128.1° | 148.8° |
| B1 | O1 | C1 | H2 | 108.6° | 89.7° |
| O1 | B1 | O3 | H6 | 180.0° | 63.5° |
| O1 | B1 | O2 | H7 | 57.0° | 63.5° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C4 | 2.0° | 0.0° |
| C5 | C6 | C7 | C8 | 178.8° | 180.0° |
| C6 | C5 | C3 | H3 | 179.3° | 180.0° |
| C2 | C4 | C7 | C6 | 0.6° | 0.0° |
| C2 | C4 | B1 | C7 | 179.2° | 179.9° |
| C2 | C4 | B1 | O2 | 115.9° | 137.2° |
| C2 | C4 | C7 | C8 | 179.7° | 180.0° |
| C4 | C2 | C1 | H1 | 122.8° | 136.9° |
| C4 | C2 | C1 | H2 | 113.9° | 101.6° |
| C4 | C2 | C3 | H3 | 177.7° | 180.0° |
| C6 | C7 | C4 | B1 | 179.8° | 179.9° |
| C6 | C7 | C4 | C8 | 179.1° | 180.0° |
| C6 | C7 | C8 | C9 | 4.9° | 95.0° |
| C7 | C6 | C5 | H4 | 178.6° | 180.0° |
| C6 | C7 | C8 | H8 | 116.4° | 25.0° |
| C6 | C7 | C8 | H9 | 126.2° | 145.0° |
| B1 | C4 | C7 | C8 | 1.1° | 0.1° |
| C4 | B1 | O3 | H6 | 79.2° | 179.9° |
| C4 | B1 | O2 | H7 | 55.1° | 180.0° |
| C7 | C4 | B1 | O2 | 64.9° | 42.7° |
| C4 | C7 | C8 | C9 | 176.0° | 85.0° |
| C4 | C7 | C6 | H5 | 178.0° | 179.9° |
| C4 | C7 | C8 | H8 | 62.7° | 155.0° |
| C4 | C7 | C8 | H9 | 54.7° | 35.0° |
| O2 | B1 | O3 | H6 | 53.8° | 58.3° |
| C7 | C8 | C9 | H8 | 121.3° | 120.0° |
| C7 | C8 | C9 | H9 | 121.3° | 120.0° |
| C8 | C7 | C6 | H5 | 1.2° | 0.0° |
| C7 | C8 | H8 | H9 | 116.0° | 120.0° |
| C7 | C8 | C9 | H10 | 167.3° | 60.0° |
| C7 | C8 | C9 | H11 | 48.6° | 60.0° |
| C9 | C8 | H8 | H9 | 116.0° | 119.9° |
| C8 | C9 | H10 | H11 | 118.1° | 120.0° |
| H3 | C3 | C5 | H4 | 0.7° | 0.0° |
| H4 | C5 | C6 | H5 | 1.4° | 0.0° |
| H8 | C8 | C9 | H10 | 46.1° | 180.0° |
| H8 | C8 | C9 | H11 | 72.7° | 60.0° |
| H9 | C8 | C9 | H10 | 71.4° | 60.1° |
| H9 | C8 | C9 | H11 | 169.9° | 179.9° |
