BXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O16 | sing | 1.43Å | 1.44Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| O16 | C17 | sing | 1.36Å | 1.40Å | |
| O08 | C07 | doub | 1.22Å | 1.23Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | O13 | sing | 1.43Å | 1.43Å | |
| O05 | C04 | sing | 1.35Å | 1.35Å | |
| C07 | C09 | sing | 1.48Å | 1.49Å | |
| C07 | C06 | sing | 1.47Å | 1.46Å | |
| C09 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.39Å | |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C06 | doub | 1.35Å | 1.35Å | |
| C04 | C02 | sing | 1.48Å | 1.48Å | |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| O01 | C02 | doub | 1.21Å | 1.35Å | |
| C02 | O03 | sing | 1.35Å | 1.22Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| O03 | H11 | sing | 0.97Å | 0.95Å | |
| O05 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C15 | C14 | 110.6° | 108.4° |
| C15 | O16 | C17 | 115.8° | 116.8° |
| O16 | C15 | H2 | 109.2° | 109.7° |
| O16 | C15 | H3 | 109.2° | 109.7° |
| C15 | C14 | O13 | 110.3° | 108.3° |
| C14 | C15 | H2 | 109.2° | 109.3° |
| C14 | C15 | H3 | 109.2° | 110.0° |
| C15 | C14 | H8 | 109.3° | 109.7° |
| C15 | C14 | H9 | 109.2° | 109.7° |
| O16 | C17 | C18 | 118.5° | 119.3° |
| O16 | C17 | C12 | 122.9° | 120.7° |
| O08 | C07 | C09 | 119.1° | 120.0° |
| O08 | C07 | C06 | 120.2° | 120.0° |
| C18 | C17 | C12 | 118.6° | 120.0° |
| C17 | C18 | C09 | 120.8° | 120.0° |
| C17 | C18 | H10 | 119.6° | 120.0° |
| C17 | C12 | O13 | 118.9° | 120.7° |
| C17 | C12 | C11 | 120.4° | 120.1° |
| C18 | C09 | C07 | 114.4° | 120.2° |
| C18 | C09 | C10 | 121.4° | 119.8° |
| C09 | C18 | H10 | 119.6° | 120.0° |
| C14 | O13 | C12 | 112.7° | 116.8° |
| O13 | C14 | H8 | 109.2° | 109.5° |
| O13 | C14 | H9 | 109.3° | 109.9° |
| O05 | C04 | C06 | 126.8° | 120.0° |
| O05 | C04 | C02 | 110.9° | 120.0° |
| C04 | O05 | H12 | 109.5° | 114.0° |
| C09 | C07 | C06 | 120.5° | 120.0° |
| C07 | C09 | C10 | 124.2° | 120.1° |
| C07 | C06 | C04 | 120.0° | 120.0° |
| C07 | C06 | H5 | 120.0° | 120.0° |
| C09 | C10 | C11 | 118.7° | 119.9° |
| C09 | C10 | H1 | 120.6° | 120.0° |
| O13 | C12 | C11 | 120.7° | 119.2° |
| C12 | C11 | C10 | 120.1° | 120.3° |
| C12 | C11 | H7 | 120.0° | 119.9° |
| C06 | C04 | C02 | 121.3° | 120.0° |
| C04 | C06 | H5 | 120.0° | 120.0° |
| C04 | C02 | O01 | 111.8° | 120.0° |
| C04 | C02 | O03 | 125.7° | 120.0° |
| C11 | C10 | H1 | 120.7° | 120.1° |
| C10 | C11 | H7 | 120.0° | 119.8° |
| O01 | C02 | O03 | 118.0° | 120.0° |
| C02 | O03 | H11 | 109.5° | 117.0° |
| H2 | C15 | H3 | 109.5° | 109.8° |
| H8 | C14 | H9 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C15 | C14 | H2 | 120.2° | 119.6° |
| O16 | C15 | C14 | H3 | 120.2° | 119.9° |
| C15 | O16 | C17 | C18 | 176.7° | 163.1° |
| C15 | O16 | C17 | C12 | 1.9° | 16.8° |
| O16 | C15 | C14 | O13 | 59.8° | 59.6° |
| O16 | C15 | H2 | H3 | 119.5° | 120.6° |
| O16 | C15 | C14 | H8 | 60.3° | 59.8° |
| O16 | C15 | C14 | H9 | 179.9° | 179.6° |
| C14 | C15 | O16 | C17 | 32.1° | 45.8° |
| C15 | C14 | O13 | H8 | 120.1° | 119.6° |
| C15 | C14 | O13 | H9 | 120.1° | 119.8° |
| C15 | C14 | O13 | C12 | 55.6° | 46.4° |
| C14 | C15 | H2 | H3 | 119.5° | 120.7° |
| C15 | C14 | H8 | H9 | 119.6° | 120.6° |
| O16 | C17 | C18 | C12 | 178.7° | 179.9° |
| O16 | C17 | C18 | C09 | 178.9° | 179.7° |
| O16 | C17 | C12 | O13 | 3.0° | 0.2° |
| O16 | C17 | C12 | C11 | 178.0° | 179.7° |
| C17 | O16 | C15 | H2 | 152.3° | 73.4° |
| C17 | O16 | C15 | H3 | 88.1° | 165.9° |
| O16 | C17 | C18 | H10 | 1.1° | 0.0° |
| O08 | C07 | C09 | C18 | 34.3° | 0.0° |
| O08 | C07 | C09 | C06 | 175.1° | 180.0° |
| O08 | C07 | C09 | C10 | 142.6° | 179.9° |
| O08 | C07 | C06 | C04 | 8.8° | 0.0° |
| O08 | C07 | C06 | H5 | 171.2° | 180.0° |
| C17 | C18 | C09 | H10 | 180.0° | 179.7° |
| C17 | C18 | C09 | C07 | 177.8° | 180.0° |
| C17 | C18 | C09 | C10 | 0.8° | 0.0° |
| C18 | C17 | C12 | O13 | 178.4° | 179.7° |
| C18 | C17 | C12 | C11 | 0.7° | 0.4° |
| C12 | C17 | C18 | C09 | 0.1° | 0.4° |
| C17 | C12 | O13 | C14 | 25.0° | 17.4° |
| C17 | C12 | O13 | C11 | 179.1° | 179.9° |
| C17 | C12 | C11 | C10 | 0.9° | 0.1° |
| C17 | C12 | C11 | H7 | 179.1° | 179.9° |
| C12 | C17 | C18 | H10 | 179.9° | 179.9° |
| C18 | C09 | C07 | C10 | 176.9° | 179.9° |
| C18 | C09 | C07 | C06 | 150.6° | 179.9° |
| C18 | C09 | C10 | C11 | 0.7° | 0.3° |
| C18 | C09 | C10 | H1 | 179.3° | 179.9° |
| C14 | O13 | C12 | C11 | 154.1° | 162.5° |
| O13 | C14 | C15 | H2 | 179.9° | 59.9° |
| O13 | C14 | C15 | H3 | 60.4° | 179.5° |
| O13 | C14 | H8 | H9 | 119.6° | 120.7° |
| O05 | C04 | C06 | C07 | 7.8° | 0.0° |
| O05 | C04 | C06 | C02 | 167.5° | 180.0° |
| O05 | C04 | C02 | O01 | 38.3° | 180.0° |
| O05 | C04 | C02 | O03 | 166.3° | 0.0° |
| O05 | C04 | C06 | H5 | 172.2° | 180.0° |
| C09 | C07 | C06 | C04 | 176.1° | 180.0° |
| C07 | C09 | C10 | C11 | 177.3° | 179.7° |
| C07 | C09 | C10 | H1 | 2.7° | 0.1° |
| C09 | C07 | C06 | H5 | 3.9° | 0.0° |
| C07 | C09 | C18 | H10 | 2.2° | 0.3° |
| C06 | C07 | C09 | C10 | 32.6° | 0.0° |
| C07 | C06 | C04 | H5 | 180.0° | 180.0° |
| C07 | C06 | C04 | C02 | 159.7° | 180.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.2° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C09 | C10 | C11 | H7 | 179.8° | 179.8° |
| C10 | C09 | C18 | H10 | 179.2° | 179.8° |
| O13 | C12 | C11 | C10 | 178.2° | 180.0° |
| O13 | C12 | C11 | H7 | 1.8° | 0.0° |
| C12 | O13 | C14 | H8 | 64.5° | 73.2° |
| C12 | O13 | C14 | H9 | 175.7° | 166.2° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 179.8° | 180.0° |
| C06 | C04 | C02 | O01 | 131.1° | 0.0° |
| C06 | C04 | C02 | O03 | 24.3° | 180.0° |
| C06 | C04 | O05 | H12 | 149.1° | 179.9° |
| C04 | C02 | O01 | O03 | 157.5° | 180.0° |
| C02 | C04 | C06 | H5 | 20.3° | 0.0° |
| C04 | C02 | O03 | H11 | 154.0° | 180.0° |
| C02 | C04 | O05 | H12 | 19.5° | 0.1° |
| O01 | C02 | O03 | H11 | 0.0° | 0.0° |
| H1 | C10 | C11 | H7 | 0.2° | 0.0° |
| H2 | C15 | C14 | H8 | 59.8° | 179.4° |
| H2 | C15 | C14 | H9 | 59.9° | 60.0° |
| H3 | C15 | C14 | H8 | 179.5° | 60.1° |
| H3 | C15 | C14 | H9 | 59.7° | 60.6° |
