BWW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S | doub | 1.42Å | 1.44Å | |
| F | C13 | sing | 1.35Å | 1.34Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| N | S | sing | 1.66Å | 1.61Å | |
| N | C4 | sing | 1.39Å | 1.36Å | |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.36Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| S | O3 | doub | 1.42Å | 1.45Å | |
| S | C5 | sing | 1.76Å | 1.63Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.51Å | Aromatic |
| C16 | O4 | sing | 1.36Å | 1.39Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C7 | sing | 1.48Å | 1.48Å | |
| C5 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C18 | sing | 1.41Å | 1.48Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| O | C | doub | 1.22Å | 1.33Å | |
| C18 | O5 | sing | 1.36Å | 1.36Å | |
| C | O1 | sing | 1.35Å | 1.22Å | |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S | N | 108.9° | 106.4° |
| O2 | S | O3 | 111.3° | 123.2° |
| O2 | S | C5 | 108.0° | 106.4° |
| F | C13 | C14 | 120.7° | 119.9° |
| F | C13 | C12 | 118.4° | 119.9° |
| C13 | C14 | C15 | 121.6° | 120.3° |
| C14 | C13 | C12 | 120.9° | 120.2° |
| C13 | C14 | H2 | 119.2° | 119.9° |
| C14 | C15 | C16 | 120.6° | 120.1° |
| C15 | C14 | H2 | 119.2° | 119.9° |
| C14 | C15 | H3 | 119.7° | 119.9° |
| S | N | C4 | 124.6° | 120.0° |
| N | S | O3 | 108.5° | 106.4° |
| N | S | C5 | 111.7° | 107.3° |
| S | N | H9 | 105.5° | 120.0° |
| N | C4 | C3 | 116.3° | 119.9° |
| N | C4 | C17 | 124.2° | 119.9° |
| C4 | N | H9 | 105.6° | 120.0° |
| C13 | C12 | C11 | 119.9° | 119.9° |
| C13 | C12 | H1 | 120.0° | 120.0° |
| C4 | C3 | C2 | 122.9° | 120.4° |
| C3 | C4 | C17 | 119.5° | 120.2° |
| C4 | C3 | H10 | 118.5° | 119.8° |
| C3 | C2 | C1 | 119.4° | 120.1° |
| C2 | C3 | H10 | 118.5° | 119.8° |
| C3 | C2 | H11 | 120.3° | 120.0° |
| C15 | C16 | C11 | 116.4° | 119.8° |
| C15 | C16 | O4 | 119.8° | 120.1° |
| C16 | C15 | H3 | 119.7° | 120.0° |
| O3 | S | C5 | 108.4° | 106.4° |
| S | C5 | C6 | 119.5° | 120.0° |
| S | C5 | C10 | 124.1° | 119.9° |
| C12 | C11 | C16 | 120.5° | 119.7° |
| C12 | C11 | C7 | 116.2° | 120.2° |
| C11 | C12 | H1 | 120.1° | 120.1° |
| C4 | C17 | C18 | 119.4° | 119.9° |
| C4 | C17 | H12 | 120.3° | 120.0° |
| C2 | C1 | C18 | 118.2° | 119.7° |
| C2 | C1 | C | 123.3° | 120.1° |
| C1 | C2 | H11 | 120.3° | 119.9° |
| C11 | C16 | O4 | 123.8° | 120.1° |
| C16 | C11 | C7 | 123.2° | 120.1° |
| C16 | O4 | H4 | 109.5° | 114.0° |
| C5 | C6 | C7 | 121.9° | 119.9° |
| C6 | C5 | C10 | 116.4° | 120.1° |
| C5 | C6 | H5 | 119.0° | 120.0° |
| C6 | C7 | C11 | 116.4° | 120.1° |
| C6 | C7 | C8 | 121.2° | 119.8° |
| C7 | C6 | H5 | 119.1° | 120.1° |
| C11 | C7 | C8 | 122.4° | 120.1° |
| C5 | C10 | C9 | 121.7° | 120.2° |
| C5 | C10 | H8 | 119.1° | 119.9° |
| C7 | C8 | C9 | 118.0° | 119.8° |
| C7 | C8 | H6 | 121.0° | 120.1° |
| C18 | C1 | C | 118.5° | 120.2° |
| C1 | C18 | C17 | 120.5° | 119.7° |
| C1 | C18 | O5 | 115.2° | 120.1° |
| C1 | C | O | 121.1° | 120.0° |
| C1 | C | O1 | 120.7° | 120.1° |
| C17 | C18 | O5 | 124.3° | 120.2° |
| C18 | C17 | H12 | 120.3° | 120.0° |
| O | C | O1 | 118.1° | 120.0° |
| C18 | O5 | H13 | 109.5° | 114.1° |
| C | O1 | H14 | 109.5° | 117.0° |
| C10 | C9 | C8 | 120.7° | 120.2° |
| C10 | C9 | H7 | 119.6° | 119.9° |
| C9 | C10 | H8 | 119.1° | 119.9° |
| C9 | C8 | H6 | 121.0° | 120.1° |
| C8 | C9 | H7 | 119.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S | N | O3 | 121.3° | 132.9° |
| O2 | S | N | C5 | 119.3° | 113.6° |
| O2 | S | N | C4 | 171.5° | 178.8° |
| O2 | S | O3 | C5 | 118.7° | 123.0° |
| O2 | S | C5 | C6 | 52.7° | 157.9° |
| O2 | S | C5 | C10 | 126.9° | 22.2° |
| O2 | S | N | H9 | 66.5° | 1.1° |
| F | C13 | C14 | C12 | 179.5° | 179.7° |
| F | C13 | C14 | C15 | 179.6° | 180.0° |
| F | C13 | C12 | C11 | 179.2° | 180.0° |
| F | C13 | C12 | H1 | 0.8° | 0.0° |
| F | C13 | C14 | H2 | 0.4° | 0.0° |
| C13 | C14 | C15 | H2 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C14 | C13 | C12 | C11 | 0.3° | 0.2° |
| C14 | C13 | C12 | H1 | 179.7° | 179.8° |
| C13 | C14 | C15 | H3 | 179.7° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.3° |
| C14 | C15 | C16 | H3 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.9° | 0.2° |
| C14 | C15 | C16 | O4 | 179.6° | 179.9° |
| S | N | C4 | H9 | 122.0° | 179.9° |
| S | N | C4 | C3 | 150.9° | 74.8° |
| N | S | O3 | C5 | 121.5° | 114.1° |
| S | N | C4 | C17 | 31.0° | 104.9° |
| N | S | C5 | C6 | 67.0° | 88.6° |
| N | S | C5 | C10 | 113.3° | 91.4° |
| N | C4 | C3 | C17 | 178.2° | 179.7° |
| N | C4 | C3 | C2 | 178.8° | 180.0° |
| C4 | N | S | O3 | 50.2° | 48.3° |
| C4 | N | S | C5 | 69.3° | 65.3° |
| N | C4 | C17 | C18 | 178.0° | 180.0° |
| N | C4 | C3 | H10 | 1.2° | 0.0° |
| N | C4 | C17 | H12 | 2.0° | 0.0° |
| C13 | C12 | C11 | H1 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 1.0° | 0.0° |
| C13 | C12 | C11 | C7 | 179.2° | 180.0° |
| C12 | C13 | C14 | H2 | 179.9° | 179.8° |
| C4 | C3 | C2 | H10 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C3 | C4 | C17 | C18 | 0.0° | 0.2° |
| C3 | C4 | N | H9 | 87.1° | 105.3° |
| C4 | C3 | C2 | H11 | 179.4° | 180.0° |
| C3 | C4 | C17 | H12 | 180.0° | 179.7° |
| C2 | C3 | C4 | C17 | 0.6° | 0.3° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | C18 | 0.2° | 0.3° |
| C3 | C2 | C1 | C | 178.9° | 180.0° |
| C15 | C16 | C11 | C12 | 1.3° | 0.2° |
| C15 | C16 | C11 | O4 | 179.5° | 179.8° |
| C15 | C16 | C11 | C7 | 179.4° | 179.8° |
| C16 | C15 | C14 | H2 | 179.8° | 180.0° |
| C15 | C16 | O4 | H4 | 180.0° | 90.0° |
| O3 | S | C5 | C6 | 173.5° | 24.9° |
| O3 | S | C5 | C10 | 6.2° | 155.1° |
| O3 | S | N | H9 | 172.3° | 131.8° |
| S | C5 | C6 | C10 | 179.7° | 180.0° |
| S | C5 | C6 | C7 | 179.4° | 180.0° |
| S | C5 | C10 | C9 | 179.7° | 179.7° |
| S | C5 | C6 | H5 | 0.6° | 0.0° |
| S | C5 | C10 | H8 | 0.4° | 0.0° |
| C5 | S | N | H9 | 52.8° | 114.7° |
| C12 | C11 | C16 | C7 | 178.1° | 180.0° |
| C12 | C11 | C16 | O4 | 179.2° | 180.0° |
| C12 | C11 | C7 | C6 | 71.6° | 49.7° |
| C12 | C11 | C7 | C8 | 107.7° | 130.0° |
| C4 | C17 | C18 | C1 | 0.8° | 0.1° |
| C4 | C17 | C18 | H12 | 180.0° | 179.9° |
| C4 | C17 | C18 | O5 | 179.4° | 180.0° |
| C17 | C4 | N | H9 | 91.0° | 75.0° |
| C17 | C4 | C3 | H10 | 179.4° | 179.8° |
| C2 | C1 | C18 | C | 178.8° | 179.7° |
| C2 | C1 | C18 | C17 | 0.9° | 0.3° |
| C2 | C1 | C | O | 9.0° | 180.0° |
| C2 | C1 | C18 | O5 | 179.3° | 179.7° |
| C2 | C1 | C | O1 | 174.5° | 0.1° |
| C1 | C2 | C3 | H10 | 179.5° | 180.0° |
| C16 | C11 | C7 | C6 | 106.5° | 130.3° |
| C16 | C11 | C7 | C8 | 74.2° | 50.0° |
| C16 | C11 | C12 | H1 | 179.0° | 180.0° |
| C11 | C16 | C15 | H3 | 179.1° | 179.7° |
| C11 | C16 | O4 | H4 | 0.5° | 90.2° |
| O4 | C16 | C11 | C7 | 1.1° | 0.0° |
| O4 | C16 | C15 | H3 | 0.4° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C11 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.3° |
| C6 | C5 | C10 | C9 | 0.0° | 0.3° |
| C6 | C5 | C10 | H8 | 180.0° | 180.0° |
| C6 | C7 | C11 | C8 | 179.3° | 179.7° |
| C7 | C6 | C5 | C10 | 0.3° | 0.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.2° |
| C6 | C7 | C8 | H6 | 179.5° | 179.7° |
| C11 | C7 | C8 | C9 | 179.8° | 179.9° |
| C7 | C11 | C12 | H1 | 0.8° | 0.0° |
| C11 | C7 | C6 | H5 | 0.1° | 0.1° |
| C11 | C7 | C8 | H6 | 0.2° | 0.0° |
| C5 | C10 | C9 | H8 | 180.0° | 179.7° |
| C5 | C10 | C9 | C8 | 0.1° | 0.3° |
| C10 | C5 | C6 | H5 | 179.7° | 180.0° |
| C5 | C10 | C9 | H7 | 179.9° | 179.7° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 179.9° |
| C8 | C7 | C6 | H5 | 179.4° | 179.8° |
| C7 | C8 | C9 | H7 | 179.8° | 180.0° |
| C1 | C18 | C17 | O5 | 179.8° | 179.9° |
| C18 | C1 | C | O | 169.7° | 0.3° |
| C18 | C1 | C | O1 | 6.8° | 179.7° |
| C18 | C1 | C2 | H11 | 179.8° | 179.7° |
| C1 | C18 | C17 | H12 | 179.2° | 180.0° |
| C1 | C18 | O5 | H13 | 180.0° | 90.0° |
| C | C1 | C18 | C17 | 179.6° | 179.9° |
| C1 | C | O | O1 | 176.6° | 179.9° |
| C | C1 | C18 | O5 | 0.5° | 0.0° |
| C | C1 | C2 | H11 | 1.1° | 0.0° |
| C1 | C | O1 | H14 | 176.7° | 180.0° |
| C17 | C18 | O5 | H13 | 0.1° | 89.9° |
| O | C | O1 | H14 | 0.0° | 0.1° |
| O5 | C18 | C17 | H12 | 0.6° | 0.1° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | H6 | 179.8° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| H2 | C14 | C15 | H3 | 0.3° | 0.1° |
| H6 | C8 | C9 | H7 | 0.2° | 0.1° |
| H7 | C9 | C10 | H8 | 0.0° | 0.1° |
| H10 | C3 | C2 | H11 | 0.5° | 0.0° |
