HB8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C11 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | C10 | sing | 1.53Å | 1.54Å | |
| C08 | O07 | sing | 1.45Å | 1.41Å | |
| O17 | B15 | sing | 1.37Å | 1.57Å | |
| O07 | C05 | sing | 1.35Å | 1.41Å | |
| O06 | C05 | doub | 1.21Å | 1.20Å | |
| C05 | N04 | sing | 1.35Å | 1.43Å | |
| O18 | B15 | sing | 1.37Å | 1.56Å | |
| S13 | C14 | sing | 1.75Å | 1.65Å | Aromatic |
| S13 | C12 | sing | 1.76Å | 1.65Å | Aromatic |
| B15 | O16 | sing | 1.37Å | 1.55Å | |
| B15 | C14 | sing | 1.56Å | 1.55Å | |
| N04 | C03 | sing | 1.40Å | 1.37Å | |
| C14 | C19 | doub | 1.32Å | 1.44Å | Aromatic |
| C12 | C03 | doub | 1.40Å | 1.51Å | Aromatic |
| C12 | C20 | sing | 1.40Å | 1.45Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.46Å | Aromatic |
| C19 | C20 | sing | 1.45Å | 1.52Å | Aromatic |
| C20 | C21 | doub | 1.41Å | 1.51Å | Aromatic |
| C02 | C01 | doub | 1.39Å | 1.48Å | Aromatic |
| C21 | C01 | sing | 1.36Å | 1.44Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| N04 | H3 | sing | 0.97Å | 1.00Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| O16 | H13 | sing | 0.97Å | 0.95Å | |
| O17 | H14 | sing | 0.97Å | 0.95Å | |
| O18 | H15 | sing | 0.97Å | 0.95Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | C11 | 108.9° | 109.5° |
| C09 | C08 | C10 | 110.9° | 109.5° |
| C09 | C08 | O07 | 110.0° | 109.5° |
| C08 | C09 | H4 | 109.5° | 109.5° |
| C08 | C09 | H5 | 109.4° | 109.5° |
| C08 | C09 | H6 | 109.5° | 109.4° |
| C11 | C08 | C10 | 109.7° | 109.5° |
| C11 | C08 | O07 | 104.6° | 109.5° |
| C08 | C11 | H10 | 109.5° | 109.5° |
| C08 | C11 | H11 | 109.5° | 109.4° |
| C08 | C11 | H12 | 109.5° | 109.5° |
| C10 | C08 | O07 | 112.5° | 109.5° |
| C08 | C10 | H7 | 109.5° | 109.5° |
| C08 | C10 | H8 | 109.5° | 109.5° |
| C08 | C10 | H9 | 109.5° | 109.4° |
| C08 | O07 | C05 | 127.6° | 117.0° |
| O17 | B15 | O18 | 107.9° | 109.5° |
| O17 | B15 | O16 | 100.0° | 109.5° |
| O17 | B15 | C14 | 113.3° | 109.5° |
| B15 | O17 | H14 | 109.5° | 114.0° |
| O07 | C05 | O06 | 126.6° | 120.0° |
| O07 | C05 | N04 | 111.5° | 120.0° |
| O06 | C05 | N04 | 121.8° | 120.0° |
| C05 | N04 | C03 | 123.6° | 120.0° |
| C05 | N04 | H3 | 118.2° | 120.0° |
| O18 | B15 | O16 | 102.4° | 109.5° |
| O18 | B15 | C14 | 113.4° | 109.4° |
| B15 | O18 | H15 | 109.5° | 114.0° |
| C14 | S13 | C12 | 98.5° | 92.2° |
| S13 | C14 | B15 | 123.4° | 124.3° |
| S13 | C14 | C19 | 112.6° | 111.3° |
| S13 | C12 | C03 | 137.0° | 130.6° |
| S13 | C12 | C20 | 109.4° | 109.7° |
| O16 | B15 | C14 | 118.4° | 109.5° |
| B15 | O16 | H13 | 109.5° | 114.0° |
| B15 | C14 | C19 | 123.4° | 124.4° |
| N04 | C03 | C12 | 112.6° | 119.9° |
| N04 | C03 | C02 | 124.6° | 120.0° |
| C03 | N04 | H3 | 118.2° | 120.0° |
| C14 | C19 | C20 | 107.3° | 114.9° |
| C14 | C19 | H16 | 126.3° | 122.5° |
| C03 | C12 | C20 | 113.2° | 119.7° |
| C12 | C03 | C02 | 122.8° | 120.1° |
| C12 | C20 | C19 | 112.2° | 111.8° |
| C12 | C20 | C21 | 125.8° | 118.9° |
| C03 | C02 | C01 | 121.2° | 120.1° |
| C03 | C02 | H2 | 119.4° | 120.0° |
| C19 | C20 | C21 | 121.8° | 129.3° |
| C20 | C19 | H16 | 126.4° | 122.6° |
| C20 | C21 | C01 | 118.4° | 120.6° |
| C20 | C21 | H17 | 120.8° | 119.7° |
| C02 | C01 | C21 | 118.5° | 120.7° |
| C02 | C01 | H1 | 120.8° | 119.7° |
| C01 | C02 | H2 | 119.4° | 119.9° |
| C21 | C01 | H1 | 120.7° | 119.7° |
| C01 | C21 | H17 | 120.8° | 119.7° |
| H4 | C09 | H5 | 109.4° | 109.5° |
| H4 | C09 | H6 | 109.5° | 109.4° |
| H5 | C09 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H7 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H10 | C11 | H12 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | C11 | C10 | 121.6° | 120.0° |
| C09 | C08 | C11 | O07 | 117.6° | 120.0° |
| C09 | C08 | C10 | O07 | 123.8° | 120.0° |
| C09 | C08 | O07 | C05 | 68.2° | 60.0° |
| C08 | C09 | H4 | H5 | 120.0° | 120.0° |
| C08 | C09 | H4 | H6 | 120.0° | 119.9° |
| C08 | C09 | H5 | H6 | 120.0° | 120.0° |
| C09 | C08 | C10 | H7 | 180.0° | 180.0° |
| C09 | C08 | C10 | H8 | 60.0° | 60.0° |
| C09 | C08 | C10 | H9 | 60.0° | 60.0° |
| C09 | C08 | C11 | H10 | 180.0° | 180.0° |
| C09 | C08 | C11 | H11 | 60.0° | 60.0° |
| C09 | C08 | C11 | H12 | 60.0° | 60.0° |
| C11 | C08 | C10 | O07 | 115.9° | 120.0° |
| C11 | C08 | O07 | C05 | 174.9° | 180.0° |
| C11 | C08 | C09 | H4 | 180.0° | 60.0° |
| C11 | C08 | C09 | H5 | 60.0° | 60.0° |
| C11 | C08 | C09 | H6 | 60.0° | 180.0° |
| C11 | C08 | C10 | H7 | 59.7° | 60.0° |
| C11 | C08 | C10 | H8 | 179.6° | 60.0° |
| C11 | C08 | C10 | H9 | 60.3° | 180.0° |
| C08 | C11 | H10 | H11 | 120.0° | 120.0° |
| C08 | C11 | H10 | H12 | 120.0° | 120.0° |
| C08 | C11 | H11 | H12 | 120.0° | 120.0° |
| C10 | C08 | O07 | C05 | 56.0° | 60.0° |
| C10 | C08 | C09 | H4 | 59.2° | 60.0° |
| C10 | C08 | C09 | H5 | 179.2° | 180.0° |
| C10 | C08 | C09 | H6 | 60.8° | 60.0° |
| C08 | C10 | H7 | H8 | 120.0° | 120.0° |
| C08 | C10 | H7 | H9 | 120.0° | 120.0° |
| C08 | C10 | H8 | H9 | 120.0° | 120.0° |
| C10 | C08 | C11 | H10 | 58.4° | 60.0° |
| C10 | C08 | C11 | H11 | 61.6° | 180.0° |
| C10 | C08 | C11 | H12 | 178.5° | 60.0° |
| C08 | O07 | C05 | O06 | 5.3° | 0.0° |
| C08 | O07 | C05 | N04 | 178.2° | 180.0° |
| O07 | C08 | C09 | H4 | 65.9° | 180.0° |
| O07 | C08 | C09 | H5 | 54.1° | 60.0° |
| O07 | C08 | C09 | H6 | 174.0° | 60.1° |
| O07 | C08 | C10 | H7 | 56.2° | 60.0° |
| O07 | C08 | C10 | H8 | 63.7° | 180.0° |
| O07 | C08 | C10 | H9 | 176.2° | 60.0° |
| O07 | C08 | C11 | H10 | 62.4° | 60.0° |
| O07 | C08 | C11 | H11 | 177.6° | 60.0° |
| O07 | C08 | C11 | H12 | 57.6° | 180.0° |
| O17 | B15 | O18 | O16 | 105.0° | 120.0° |
| O17 | B15 | O18 | C14 | 126.3° | 120.0° |
| O17 | B15 | C14 | S13 | 32.4° | 120.0° |
| O17 | B15 | O16 | C14 | 123.4° | 120.0° |
| O17 | B15 | C14 | C19 | 157.4° | 60.0° |
| O17 | B15 | O16 | H13 | 180.0° | 60.0° |
| O17 | B15 | O18 | H15 | 180.0° | 60.0° |
| O07 | C05 | O06 | N04 | 176.2° | 180.0° |
| O07 | C05 | N04 | C03 | 158.9° | 174.4° |
| O07 | C05 | N04 | H3 | 21.1° | 5.7° |
| O06 | C05 | N04 | C03 | 17.9° | 5.6° |
| O06 | C05 | N04 | H3 | 162.1° | 174.3° |
| C05 | N04 | C03 | H3 | 180.0° | 179.9° |
| C05 | N04 | C03 | C12 | 64.7° | 155.1° |
| C05 | N04 | C03 | C02 | 116.7° | 24.9° |
| O18 | B15 | C14 | S13 | 91.1° | 120.0° |
| O18 | B15 | O16 | C14 | 125.5° | 120.0° |
| O18 | B15 | C14 | C19 | 79.2° | 60.0° |
| O18 | B15 | O16 | H13 | 69.0° | 180.0° |
| O18 | B15 | O17 | H14 | 180.0° | 60.0° |
| S13 | C14 | B15 | O16 | 148.9° | 0.0° |
| S13 | C14 | B15 | C19 | 170.2° | 180.0° |
| C14 | S13 | C12 | C03 | 173.1° | 180.0° |
| C14 | S13 | C12 | C20 | 1.2° | 0.0° |
| S13 | C14 | C19 | C20 | 0.3° | 0.0° |
| S13 | C14 | C19 | H16 | 179.7° | 180.0° |
| C12 | S13 | C14 | B15 | 170.3° | 180.0° |
| S13 | C12 | C03 | N04 | 6.7° | 0.0° |
| C12 | S13 | C14 | C19 | 0.9° | 0.0° |
| S13 | C12 | C03 | C20 | 171.6° | 180.0° |
| S13 | C12 | C03 | C02 | 172.0° | 180.0° |
| S13 | C12 | C20 | C19 | 1.2° | 0.0° |
| S13 | C12 | C20 | C21 | 174.3° | 179.8° |
| O16 | B15 | C14 | C19 | 40.8° | 180.0° |
| O16 | B15 | O17 | H14 | 73.3° | 60.0° |
| O16 | B15 | O18 | H15 | 75.0° | 180.0° |
| B15 | C14 | C19 | C20 | 170.9° | 180.0° |
| C14 | B15 | O16 | H13 | 56.6° | 60.0° |
| C14 | B15 | O17 | H14 | 53.6° | 180.0° |
| C14 | B15 | O18 | H15 | 53.7° | 60.0° |
| B15 | C14 | C19 | H16 | 9.1° | 0.0° |
| N04 | C03 | C12 | C02 | 178.7° | 180.0° |
| N04 | C03 | C12 | C20 | 178.3° | 180.0° |
| N04 | C03 | C02 | C01 | 178.9° | 180.0° |
| N04 | C03 | C02 | H2 | 1.1° | 0.0° |
| C14 | C19 | C20 | C12 | 0.6° | 0.0° |
| C14 | C19 | C20 | H16 | 180.0° | 180.0° |
| C14 | C19 | C20 | C21 | 175.1° | 179.7° |
| C03 | C12 | C20 | C19 | 175.2° | 180.0° |
| C03 | C12 | C20 | C21 | 0.3° | 0.3° |
| C12 | C03 | C02 | C01 | 0.4° | 0.0° |
| C12 | C03 | C02 | H2 | 179.6° | 180.0° |
| C12 | C03 | N04 | H3 | 115.3° | 24.8° |
| C20 | C12 | C03 | C02 | 0.4° | 0.0° |
| C12 | C20 | C19 | C21 | 175.7° | 179.7° |
| C12 | C20 | C21 | C01 | 0.5° | 0.5° |
| C12 | C20 | C19 | H16 | 179.4° | 180.0° |
| C12 | C20 | C21 | H17 | 179.5° | 180.0° |
| C03 | C02 | C01 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | C21 | 1.2° | 0.3° |
| C03 | C02 | C01 | H1 | 178.7° | 180.0° |
| C02 | C03 | N04 | H3 | 63.3° | 155.2° |
| C19 | C20 | C21 | C01 | 175.6° | 179.8° |
| C19 | C20 | C21 | H17 | 4.4° | 0.3° |
| C20 | C21 | C01 | C02 | 1.3° | 0.5° |
| C20 | C21 | C01 | H17 | 180.0° | 179.5° |
| C20 | C21 | C01 | H1 | 178.7° | 179.7° |
| C21 | C20 | C19 | H16 | 4.9° | 0.3° |
| C02 | C01 | C21 | H1 | 180.0° | 179.7° |
| C02 | C01 | C21 | H17 | 178.7° | 180.0° |
| C21 | C01 | C02 | H2 | 178.8° | 179.8° |
| H1 | C01 | C02 | H2 | 1.2° | 0.0° |
| H1 | C01 | C21 | H17 | 1.3° | 0.3° |
| H4 | C09 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | H8 | H9 | 120.0° | 120.0° |
| H10 | C11 | H11 | H12 | 120.0° | 120.0° |
