DW9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S22 | C18 | sing | 1.76Å | 1.70Å | Aromatic |
| S22 | C21 | sing | 1.76Å | 1.70Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.36Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| N24 | C21 | sing | 1.38Å | 1.44Å | |
| C18 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | N20 | doub | 1.29Å | 1.34Å | Aromatic |
| S13 | C14 | sing | 1.76Å | 1.78Å | |
| S13 | S12 | sing | 2.05Å | 1.82Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | N20 | sing | 1.35Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.41Å | 1.42Å | Aromatic |
| S12 | C4 | sing | 1.76Å | 1.78Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | O23 | sing | 1.36Å | 1.41Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| O11 | C6 | sing | 1.36Å | 1.40Å | |
| C6 | C1 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | N7 | sing | 1.35Å | 1.39Å | Aromatic |
| C2 | S9 | sing | 1.76Å | 1.71Å | Aromatic |
| N7 | C8 | doub | 1.29Å | 1.33Å | Aromatic |
| S9 | C8 | sing | 1.76Å | 1.70Å | Aromatic |
| C8 | N10 | sing | 1.38Å | 1.45Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å | |
| N24 | H7 | sing | 0.97Å | 1.00Å | |
| N24 | H8 | sing | 0.97Å | 1.00Å | |
| O11 | H9 | sing | 0.97Å | 0.95Å | |
| O23 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | S22 | C21 | 95.4° | 90.5° |
| S22 | C18 | C19 | 133.1° | 131.1° |
| S22 | C18 | C17 | 107.2° | 108.4° |
| S22 | C21 | N24 | 126.7° | 124.8° |
| S22 | C21 | N20 | 108.7° | 110.4° |
| C18 | C19 | C14 | 118.6° | 120.2° |
| C19 | C18 | C17 | 119.7° | 120.5° |
| C18 | C19 | H4 | 120.7° | 119.9° |
| C19 | C14 | S13 | 111.6° | 120.1° |
| C19 | C14 | C15 | 124.4° | 119.8° |
| C14 | C19 | H4 | 120.7° | 119.9° |
| N24 | C21 | N20 | 124.6° | 124.8° |
| C21 | N24 | H7 | 109.5° | 120.0° |
| C21 | N24 | H8 | 109.5° | 120.0° |
| C18 | C17 | N20 | 113.9° | 112.9° |
| C18 | C17 | C16 | 121.2° | 118.5° |
| C21 | N20 | C17 | 114.8° | 117.9° |
| C14 | S13 | S12 | 130.6° | 103.0° |
| S13 | C14 | C15 | 123.7° | 120.1° |
| S13 | S12 | C4 | 125.8° | 103.0° |
| C14 | C15 | C16 | 117.1° | 120.5° |
| C14 | C15 | H3 | 121.4° | 119.8° |
| N20 | C17 | C16 | 124.9° | 128.6° |
| C17 | C16 | C15 | 118.8° | 120.5° |
| C17 | C16 | O23 | 121.3° | 119.8° |
| S12 | C4 | C5 | 105.2° | 120.1° |
| S12 | C4 | C3 | 131.5° | 120.1° |
| C15 | C16 | O23 | 119.9° | 119.8° |
| C16 | C15 | H3 | 121.5° | 119.7° |
| C16 | O23 | H10 | 109.5° | 114.0° |
| C4 | C5 | C6 | 120.9° | 120.4° |
| C5 | C4 | C3 | 123.3° | 119.8° |
| C4 | C5 | H2 | 119.6° | 119.8° |
| C5 | C6 | O11 | 119.5° | 119.7° |
| C5 | C6 | C1 | 118.1° | 120.5° |
| C6 | C5 | H2 | 119.5° | 119.8° |
| C4 | C3 | C2 | 115.3° | 120.2° |
| C4 | C3 | H1 | 122.3° | 119.8° |
| O11 | C6 | C1 | 122.5° | 119.8° |
| C6 | O11 | H9 | 109.5° | 114.0° |
| C6 | C1 | C2 | 120.7° | 118.5° |
| C6 | C1 | N7 | 124.7° | 128.6° |
| C3 | C2 | C1 | 121.7° | 120.5° |
| C3 | C2 | S9 | 133.9° | 131.0° |
| C2 | C3 | H1 | 122.3° | 119.9° |
| C2 | C1 | N7 | 114.6° | 112.8° |
| C1 | C2 | S9 | 104.4° | 108.4° |
| C1 | N7 | C8 | 116.6° | 117.9° |
| C2 | S9 | C8 | 98.0° | 90.5° |
| N7 | C8 | S9 | 106.4° | 110.4° |
| N7 | C8 | N10 | 125.6° | 124.8° |
| S9 | C8 | N10 | 127.9° | 124.8° |
| C8 | N10 | H5 | 109.5° | 120.0° |
| C8 | N10 | H6 | 109.5° | 120.0° |
| H5 | N10 | H6 | 109.4° | 120.0° |
| H7 | N24 | H8 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S22 | C18 | C19 | C17 | 179.6° | 179.9° |
| S22 | C18 | C19 | C14 | 178.7° | 180.0° |
| C18 | S22 | C21 | N24 | 180.0° | 180.0° |
| C18 | S22 | C21 | N20 | 0.9° | 0.0° |
| S22 | C18 | C17 | N20 | 0.1° | 0.1° |
| S22 | C18 | C17 | C16 | 178.8° | 179.9° |
| S22 | C18 | C19 | H4 | 1.3° | 0.0° |
| C21 | S22 | C18 | C19 | 179.9° | 180.0° |
| S22 | C21 | N24 | N20 | 179.0° | 180.0° |
| C21 | S22 | C18 | C17 | 0.5° | 0.1° |
| S22 | C21 | N20 | C17 | 1.1° | 0.1° |
| S22 | C21 | N24 | H7 | 0.0° | 180.0° |
| S22 | C21 | N24 | H8 | 120.0° | 0.1° |
| C18 | C19 | C14 | H4 | 180.0° | 180.0° |
| C18 | C19 | C14 | S13 | 178.3° | 179.7° |
| C18 | C19 | C14 | C15 | 4.6° | 0.0° |
| C19 | C18 | C17 | N20 | 179.6° | 180.0° |
| C19 | C18 | C17 | C16 | 0.9° | 0.1° |
| C14 | C19 | C18 | C17 | 1.7° | 0.1° |
| C19 | C14 | S13 | C15 | 173.7° | 179.7° |
| C19 | C14 | S13 | S12 | 179.0° | 179.7° |
| C19 | C14 | C15 | C16 | 4.6° | 0.1° |
| C19 | C14 | C15 | H3 | 175.4° | 179.9° |
| N24 | C21 | N20 | C17 | 179.8° | 179.9° |
| C21 | N24 | H7 | H8 | 120.0° | 179.9° |
| C18 | C17 | N20 | C21 | 0.8° | 0.1° |
| C18 | C17 | N20 | C16 | 178.7° | 179.8° |
| C18 | C17 | C16 | C15 | 0.8° | 0.2° |
| C18 | C17 | C16 | O23 | 179.8° | 179.9° |
| C17 | C18 | C19 | H4 | 178.3° | 179.9° |
| C21 | N20 | C17 | C16 | 179.5° | 180.0° |
| N20 | C21 | N24 | H7 | 179.0° | 0.0° |
| N20 | C21 | N24 | H8 | 61.1° | 180.0° |
| C14 | S13 | S12 | C4 | 24.6° | 85.0° |
| S13 | C14 | C15 | C16 | 177.5° | 179.7° |
| S13 | C14 | C15 | H3 | 2.5° | 0.4° |
| S13 | C14 | C19 | H4 | 1.7° | 0.3° |
| S12 | S13 | C14 | C15 | 5.2° | 0.1° |
| S13 | S12 | C4 | C5 | 105.5° | 0.0° |
| S13 | S12 | C4 | C3 | 72.1° | 180.0° |
| C14 | C15 | C16 | C17 | 1.8° | 0.1° |
| C14 | C15 | C16 | H3 | 180.0° | 179.9° |
| C14 | C15 | C16 | O23 | 177.6° | 180.0° |
| C15 | C14 | C19 | H4 | 175.4° | 180.0° |
| N20 | C17 | C16 | C15 | 179.4° | 180.0° |
| N20 | C17 | C16 | O23 | 1.2° | 0.1° |
| C17 | C16 | C15 | O23 | 179.4° | 179.9° |
| C17 | C16 | C15 | H3 | 178.2° | 180.0° |
| C17 | C16 | O23 | H10 | 180.0° | 90.0° |
| S12 | C4 | C5 | C3 | 177.9° | 180.0° |
| S12 | C4 | C5 | C6 | 179.7° | 179.7° |
| S12 | C4 | C3 | C2 | 179.1° | 180.0° |
| S12 | C4 | C3 | H1 | 0.9° | 0.0° |
| S12 | C4 | C5 | H2 | 0.3° | 0.0° |
| C15 | C16 | O23 | H10 | 0.7° | 89.9° |
| O23 | C16 | C15 | H3 | 2.4° | 0.1° |
| C4 | C5 | C6 | H2 | 180.0° | 179.8° |
| C4 | C5 | C6 | O11 | 178.8° | 179.9° |
| C4 | C5 | C6 | C1 | 0.6° | 0.5° |
| C5 | C4 | C3 | C2 | 1.9° | 0.0° |
| C5 | C4 | C3 | H1 | 178.2° | 180.0° |
| C6 | C5 | C4 | C3 | 1.8° | 0.2° |
| C5 | C6 | O11 | C1 | 179.4° | 179.5° |
| C5 | C6 | C1 | C2 | 0.4° | 0.5° |
| C5 | C6 | C1 | N7 | 179.9° | 179.8° |
| C5 | C6 | O11 | H9 | 180.0° | 90.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.8° | 0.0° |
| C4 | C3 | C2 | S9 | 179.2° | 179.9° |
| C3 | C4 | C5 | H2 | 178.1° | 180.0° |
| O11 | C6 | C1 | C2 | 179.8° | 179.9° |
| O11 | C6 | C1 | N7 | 0.5° | 0.4° |
| O11 | C6 | C5 | H2 | 1.2° | 0.3° |
| C6 | C1 | C2 | C3 | 0.3° | 0.2° |
| C6 | C1 | C2 | N7 | 179.8° | 179.7° |
| C6 | C1 | C2 | S9 | 179.7° | 179.7° |
| C6 | C1 | N7 | C8 | 179.7° | 179.7° |
| C1 | C6 | C5 | H2 | 179.4° | 179.8° |
| C1 | C6 | O11 | H9 | 0.6° | 89.5° |
| C3 | C2 | C1 | S9 | 180.0° | 180.0° |
| C3 | C2 | C1 | N7 | 179.9° | 180.0° |
| C3 | C2 | S9 | C8 | 179.9° | 180.0° |
| C2 | C1 | N7 | C8 | 0.0° | 0.0° |
| C1 | C2 | S9 | C8 | 0.0° | 0.0° |
| C1 | C2 | C3 | H1 | 179.2° | 180.0° |
| N7 | C1 | C2 | S9 | 0.0° | 0.0° |
| C1 | N7 | C8 | S9 | 0.0° | 0.0° |
| C1 | N7 | C8 | N10 | 179.9° | 180.0° |
| C2 | S9 | C8 | N7 | 0.0° | 0.0° |
| C2 | S9 | C8 | N10 | 179.9° | 180.0° |
| S9 | C2 | C3 | H1 | 0.8° | 0.0° |
| N7 | C8 | S9 | N10 | 179.8° | 180.0° |
| N7 | C8 | N10 | H5 | 0.0° | 0.0° |
| N7 | C8 | N10 | H6 | 120.0° | 180.0° |
| S9 | C8 | N10 | H5 | 179.8° | 180.0° |
| S9 | C8 | N10 | H6 | 60.2° | 0.0° |
| C8 | N10 | H5 | H6 | 120.0° | 179.9° |
