5OS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | O08 | sing | 1.34Å | 1.32Å | Aromatic |
| C07 | C06 | doub | 1.36Å | 1.37Å | Aromatic |
| O08 | C09 | sing | 1.34Å | 1.31Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.39Å | |
| C06 | C10 | sing | 1.47Å | 1.37Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C19 | sing | 1.39Å | 1.35Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.36Å | Aromatic |
| C19 | CL2 | sing | 1.74Å | 1.66Å | |
| C19 | C21 | doub | 1.38Å | 1.35Å | Aromatic |
| C02 | C21 | sing | 1.39Å | 1.34Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.34Å | |
| C09 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.37Å | |
| CL1 | C17 | sing | 1.74Å | 1.65Å | |
| C11 | C17 | doub | 1.39Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C14 | doub | 1.39Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.33Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| O15 | H8 | sing | 0.97Å | 0.95Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C07 | C06 | 108.6° | 108.8° |
| C07 | O08 | C09 | 109.1° | 110.9° |
| O08 | C07 | H4 | 125.7° | 125.6° |
| C07 | C06 | C05 | 125.9° | 127.2° |
| C07 | C06 | C10 | 106.6° | 105.7° |
| C06 | C07 | H4 | 125.7° | 125.6° |
| O08 | C09 | C10 | 109.3° | 108.8° |
| O08 | C09 | H5 | 125.4° | 125.6° |
| C05 | C06 | C10 | 127.4° | 127.1° |
| C06 | C05 | C04 | 121.7° | 120.0° |
| C06 | C05 | C19 | 120.0° | 120.1° |
| C06 | C10 | C09 | 106.3° | 105.8° |
| C06 | C10 | C11 | 128.1° | 127.1° |
| C05 | C04 | C03 | 118.6° | 119.9° |
| C04 | C05 | C19 | 118.3° | 119.9° |
| C05 | C04 | H3 | 120.7° | 120.1° |
| C04 | C03 | C02 | 121.0° | 120.1° |
| C04 | C03 | H2 | 119.5° | 119.9° |
| C03 | C04 | H3 | 120.7° | 120.0° |
| C05 | C19 | CL2 | 119.2° | 120.0° |
| C05 | C19 | C21 | 123.1° | 119.9° |
| C03 | C02 | C21 | 120.1° | 120.1° |
| C03 | C02 | O01 | 121.0° | 119.9° |
| C02 | C03 | H2 | 119.5° | 120.0° |
| CL2 | C19 | C21 | 117.7° | 120.0° |
| C19 | C21 | C02 | 118.9° | 120.1° |
| C19 | C21 | H10 | 120.6° | 120.0° |
| C21 | C02 | O01 | 118.9° | 119.9° |
| C02 | C21 | H10 | 120.5° | 119.9° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| C09 | C10 | C11 | 125.6° | 127.1° |
| C10 | C09 | H5 | 125.4° | 125.7° |
| C10 | C11 | C17 | 120.7° | 120.1° |
| C10 | C11 | C12 | 121.2° | 120.0° |
| CL1 | C17 | C11 | 123.3° | 120.1° |
| CL1 | C17 | C16 | 112.8° | 120.0° |
| C17 | C11 | C12 | 118.1° | 119.9° |
| C11 | C17 | C16 | 123.9° | 119.9° |
| C11 | C12 | C13 | 118.3° | 119.9° |
| C11 | C12 | H6 | 120.8° | 120.1° |
| C17 | C16 | C14 | 117.9° | 120.0° |
| C17 | C16 | H9 | 121.0° | 120.0° |
| C12 | C13 | C14 | 120.9° | 120.1° |
| C13 | C12 | H6 | 120.9° | 120.0° |
| C12 | C13 | H7 | 119.5° | 120.0° |
| C16 | C14 | C13 | 120.8° | 120.2° |
| C16 | C14 | O15 | 116.4° | 119.9° |
| C14 | C16 | H9 | 121.0° | 120.0° |
| C13 | C14 | O15 | 122.8° | 119.9° |
| C14 | C13 | H7 | 119.5° | 120.0° |
| C14 | O15 | H8 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C07 | C06 | H4 | 180.0° | 179.9° |
| O08 | C07 | C06 | C05 | 179.1° | 180.0° |
| O08 | C07 | C06 | C10 | 1.8° | 0.2° |
| C07 | O08 | C09 | C10 | 0.2° | 0.2° |
| C07 | O08 | C09 | H5 | 179.8° | 180.0° |
| C06 | C07 | O08 | C09 | 1.0° | 0.1° |
| C07 | C06 | C05 | C10 | 176.8° | 179.6° |
| C07 | C06 | C05 | C04 | 63.4° | 65.3° |
| C07 | C06 | C05 | C19 | 115.0° | 114.6° |
| C07 | C06 | C10 | C09 | 1.8° | 0.3° |
| C07 | C06 | C10 | C11 | 179.9° | 179.7° |
| O08 | C09 | C10 | C06 | 1.3° | 0.3° |
| O08 | C09 | C10 | H5 | 180.0° | 179.8° |
| O08 | C09 | C10 | C11 | 179.6° | 179.8° |
| C09 | O08 | C07 | H4 | 179.0° | 180.0° |
| C06 | C05 | C04 | C19 | 178.5° | 179.9° |
| C06 | C05 | C04 | C03 | 179.6° | 180.0° |
| C06 | C05 | C19 | CL2 | 0.1° | 0.1° |
| C06 | C05 | C19 | C21 | 179.1° | 180.0° |
| C05 | C06 | C10 | C09 | 179.2° | 179.9° |
| C05 | C06 | C10 | C11 | 2.5° | 0.0° |
| C06 | C05 | C04 | H3 | 0.4° | 0.1° |
| C05 | C06 | C07 | H4 | 0.8° | 0.1° |
| C10 | C06 | C05 | C04 | 119.7° | 115.0° |
| C10 | C06 | C05 | C19 | 61.8° | 65.0° |
| C06 | C10 | C09 | C11 | 178.3° | 179.9° |
| C06 | C10 | C11 | C17 | 143.3° | 65.0° |
| C06 | C10 | C11 | C12 | 37.8° | 114.7° |
| C10 | C06 | C07 | H4 | 178.2° | 179.9° |
| C06 | C10 | C09 | H5 | 178.7° | 179.9° |
| C05 | C04 | C03 | H3 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.9° | 0.0° |
| C04 | C05 | C19 | CL2 | 178.6° | 180.0° |
| C04 | C05 | C19 | C21 | 0.6° | 0.1° |
| C05 | C04 | C03 | H2 | 179.1° | 180.0° |
| C03 | C04 | C05 | C19 | 1.1° | 0.0° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C04 | C03 | C02 | C21 | 0.2° | 0.0° |
| C04 | C03 | C02 | O01 | 179.3° | 179.8° |
| C05 | C19 | CL2 | C21 | 179.3° | 179.9° |
| C05 | C19 | C21 | C02 | 0.1° | 0.1° |
| C19 | C05 | C04 | H3 | 178.9° | 180.0° |
| C05 | C19 | C21 | H10 | 179.9° | 179.7° |
| C03 | C02 | C21 | C19 | 0.4° | 0.1° |
| C03 | C02 | C21 | O01 | 179.5° | 179.8° |
| C03 | C02 | O01 | H1 | 180.0° | 89.7° |
| C02 | C03 | C04 | H3 | 179.1° | 180.0° |
| C03 | C02 | C21 | H10 | 179.7° | 179.7° |
| CL2 | C19 | C21 | C02 | 179.4° | 180.0° |
| CL2 | C19 | C21 | H10 | 0.7° | 0.3° |
| C19 | C21 | C02 | H10 | 180.0° | 179.6° |
| C19 | C21 | C02 | O01 | 179.9° | 179.7° |
| C21 | C02 | O01 | H1 | 0.5° | 90.1° |
| C21 | C02 | C03 | H2 | 179.8° | 180.0° |
| O01 | C02 | C03 | H2 | 0.7° | 0.2° |
| O01 | C02 | C21 | H10 | 0.1° | 0.1° |
| C09 | C10 | C11 | C17 | 38.8° | 114.9° |
| C09 | C10 | C11 | C12 | 140.2° | 65.4° |
| C10 | C11 | C17 | CL1 | 0.7° | 0.0° |
| C10 | C11 | C17 | C12 | 178.9° | 179.7° |
| C10 | C11 | C17 | C16 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C11 | C10 | C09 | H5 | 0.3° | 0.1° |
| C10 | C11 | C12 | H6 | 0.2° | 0.0° |
| CL1 | C17 | C11 | C16 | 179.4° | 179.7° |
| CL1 | C17 | C11 | C12 | 179.6° | 179.7° |
| CL1 | C17 | C16 | C14 | 179.3° | 179.7° |
| CL1 | C17 | C16 | H9 | 0.7° | 0.1° |
| C17 | C11 | C12 | C13 | 0.9° | 0.3° |
| C11 | C17 | C16 | C14 | 0.1° | 0.6° |
| C17 | C11 | C12 | H6 | 179.1° | 179.7° |
| C11 | C17 | C16 | H9 | 179.9° | 179.8° |
| C12 | C11 | C17 | C16 | 1.0° | 0.6° |
| C11 | C12 | C13 | H6 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H7 | 179.9° | 180.0° |
| C17 | C16 | C14 | H9 | 180.0° | 179.6° |
| C17 | C16 | C14 | C13 | 1.3° | 0.4° |
| C17 | C16 | C14 | O15 | 179.9° | 179.7° |
| C12 | C13 | C14 | C16 | 1.3° | 0.1° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | O15 | 179.9° | 180.0° |
| C16 | C14 | C13 | O15 | 178.5° | 179.9° |
| C16 | C14 | C13 | H7 | 178.7° | 180.0° |
| C16 | C14 | O15 | H8 | 180.0° | 90.0° |
| C14 | C13 | C12 | H6 | 179.8° | 180.0° |
| C13 | C14 | O15 | H8 | 1.5° | 90.1° |
| C13 | C14 | C16 | H9 | 178.7° | 180.0° |
| O15 | C14 | C13 | H7 | 0.2° | 0.1° |
| O15 | C14 | C16 | H9 | 0.1° | 0.1° |
| H2 | C03 | C04 | H3 | 0.9° | 0.0° |
| H6 | C12 | C13 | H7 | 0.2° | 0.1° |
