WVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.35Å | |
| C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.76Å | |
| C5 | S | sing | 1.76Å | 1.76Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| N | C8 | sing | 1.40Å | 1.39Å | |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | S | doub | 1.42Å | 1.44Å | |
| S | O3 | doub | 1.42Å | 1.44Å | |
| C11 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 122.1° | 120.1° |
| O | C | C11 | 117.9° | 120.0° |
| C | O | H | 109.5° | 114.0° |
| C | C1 | O1 | 119.9° | 120.1° |
| C | C1 | C2 | 119.5° | 119.8° |
| C1 | C | C11 | 120.0° | 119.9° |
| O1 | C1 | C2 | 120.5° | 120.0° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C2 | C3 | C4 | 119.3° | 120.1° |
| C3 | C2 | H2 | 119.8° | 120.0° |
| C2 | C3 | H3 | 120.4° | 119.9° |
| C3 | C4 | S | 119.8° | 119.9° |
| C3 | C4 | C11 | 121.1° | 120.1° |
| C4 | C3 | H3 | 120.4° | 119.9° |
| C4 | S | C5 | 104.7° | 107.2° |
| C4 | S | O2 | 107.9° | 106.4° |
| C4 | S | O3 | 108.3° | 106.4° |
| S | C4 | C11 | 118.9° | 120.0° |
| S | C5 | C6 | 120.2° | 119.9° |
| S | C5 | C10 | 118.9° | 119.9° |
| C5 | S | O2 | 108.0° | 106.4° |
| C5 | S | O3 | 108.2° | 106.4° |
| C5 | C6 | C7 | 119.3° | 120.0° |
| C6 | C5 | C10 | 120.9° | 120.2° |
| C5 | C6 | H4 | 120.3° | 120.0° |
| C6 | C7 | C8 | 120.8° | 119.9° |
| C7 | C6 | H4 | 120.3° | 119.9° |
| C6 | C7 | H5 | 119.6° | 120.0° |
| C7 | C8 | N | 120.9° | 120.0° |
| C7 | C8 | C9 | 118.5° | 119.9° |
| C8 | C7 | H5 | 119.6° | 120.1° |
| N | C8 | C9 | 120.6° | 120.1° |
| C8 | N | H6 | 109.5° | 120.0° |
| C8 | N | H7 | 109.4° | 120.0° |
| C8 | C9 | C10 | 120.9° | 119.9° |
| C8 | C9 | H8 | 119.6° | 120.1° |
| C9 | C10 | C5 | 119.5° | 120.0° |
| C9 | C10 | H9 | 120.3° | 120.0° |
| C10 | C9 | H8 | 119.5° | 120.0° |
| C5 | C10 | H9 | 120.2° | 120.0° |
| O2 | S | O3 | 118.8° | 123.2° |
| C4 | C11 | C | 119.6° | 120.0° |
| C4 | C11 | H10 | 120.2° | 119.9° |
| C | C11 | H10 | 120.2° | 120.1° |
| H6 | N | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C11 | 178.2° | 179.4° |
| O | C | C1 | O1 | 3.6° | 0.3° |
| O | C | C1 | C2 | 177.7° | 180.0° |
| O | C | C11 | C4 | 176.5° | 180.0° |
| O | C | C11 | H10 | 3.5° | 0.3° |
| C | C1 | O1 | C2 | 178.7° | 179.7° |
| C | C1 | C2 | C3 | 0.6° | 0.3° |
| C1 | C | C11 | C4 | 1.8° | 0.6° |
| C | C1 | C2 | H2 | 179.4° | 179.7° |
| C | C1 | O1 | H1 | 180.0° | 89.7° |
| C1 | C | C11 | H10 | 178.2° | 179.7° |
| C1 | C | O | H | 180.0° | 90.0° |
| O1 | C1 | C2 | C3 | 179.3° | 180.0° |
| O1 | C1 | C | C11 | 178.2° | 179.7° |
| O1 | C1 | C2 | H2 | 0.7° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C | C11 | 0.5° | 0.6° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | O1 | H1 | 1.3° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | S | 174.7° | 180.0° |
| C2 | C3 | C4 | C11 | 0.9° | 0.1° |
| C3 | C4 | S | C11 | 175.7° | 180.0° |
| C3 | C4 | S | C5 | 85.0° | 90.0° |
| C3 | C4 | S | O2 | 29.9° | 23.6° |
| C3 | C4 | S | O3 | 159.7° | 156.5° |
| C3 | C4 | C11 | C | 2.0° | 0.3° |
| C4 | C3 | C2 | H2 | 179.6° | 179.9° |
| C3 | C4 | C11 | H10 | 178.0° | 180.0° |
| C4 | S | C5 | O2 | 114.8° | 113.5° |
| C4 | S | C5 | O3 | 115.3° | 113.5° |
| C4 | S | C5 | C6 | 84.2° | 90.0° |
| C4 | S | C5 | C10 | 95.7° | 89.8° |
| C4 | S | O2 | O3 | 123.6° | 122.9° |
| S | C4 | C11 | C | 173.7° | 179.7° |
| S | C4 | C3 | H3 | 5.2° | 0.0° |
| S | C4 | C11 | H10 | 6.3° | 0.0° |
| S | C5 | C6 | C10 | 179.8° | 179.8° |
| S | C5 | C6 | C7 | 179.8° | 180.0° |
| S | C5 | C10 | C9 | 179.5° | 180.0° |
| C5 | S | O2 | O3 | 123.7° | 123.0° |
| C5 | S | C4 | C11 | 90.7° | 89.9° |
| S | C5 | C6 | H4 | 0.2° | 0.1° |
| S | C5 | C10 | H9 | 0.5° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C10 | C9 | 0.7° | 0.2° |
| C6 | C5 | S | O2 | 161.0° | 156.5° |
| C6 | C5 | S | O3 | 31.2° | 23.5° |
| C6 | C5 | C10 | H9 | 179.3° | 179.8° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | N | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.3° |
| C7 | C6 | C5 | C10 | 0.4° | 0.2° |
| C7 | C8 | N | C9 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.1° | 0.3° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | H8 | 179.9° | 179.8° |
| C7 | C8 | N | H6 | 180.0° | 179.7° |
| C7 | C8 | N | H7 | 60.0° | 0.2° |
| N | C8 | C9 | C10 | 179.8° | 180.0° |
| N | C8 | C9 | H8 | 0.1° | 0.0° |
| C8 | N | H6 | H7 | 120.0° | 179.9° |
| N | C8 | C7 | H5 | 0.1° | 0.0° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.5° | 0.0° |
| C8 | C9 | C10 | H9 | 179.4° | 180.0° |
| C9 | C8 | N | H6 | 0.0° | 0.1° |
| C9 | C8 | N | H7 | 120.0° | 180.0° |
| C9 | C8 | C7 | H5 | 179.9° | 179.8° |
| C9 | C10 | C5 | H9 | 180.0° | 180.0° |
| C10 | C5 | S | O2 | 19.2° | 23.8° |
| C10 | C5 | S | O3 | 149.0° | 156.7° |
| C10 | C5 | C6 | H4 | 179.6° | 179.7° |
| C5 | C10 | C9 | H8 | 179.5° | 180.0° |
| O2 | S | C4 | C11 | 154.4° | 156.5° |
| O3 | S | C4 | C11 | 24.6° | 23.6° |
| C4 | C11 | C | H10 | 180.0° | 179.7° |
| C11 | C4 | C3 | H3 | 179.1° | 180.0° |
| C11 | C | O | H | 1.8° | 90.6° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| H4 | C6 | C7 | H5 | 0.0° | 0.1° |
| H9 | C10 | C9 | H8 | 0.5° | 0.0° |
