DWH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.49Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.77Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | S1 | sing | 1.66Å | 1.58Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| O1 | S1 | doub | 1.42Å | 1.46Å | |
| S1 | O2 | doub | 1.42Å | 1.45Å | |
| C3 | C2 | sing | 1.38Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | doub | 1.39Å | 1.46Å | Aromatic |
| H3 | C3 | sing | 1.08Å | 1.08Å | |
| N7 | C4 | sing | 1.40Å | 1.40Å | |
| C4 | C5 | sing | 1.39Å | 1.35Å | Aromatic |
| H5 | C5 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | N7 | sing | 1.38Å | 1.39Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N9 | C8 | doub | 1.33Å | 1.41Å | Aromatic |
| N14 | C8 | sing | 1.33Å | 1.29Å | Aromatic |
| C10 | N9 | sing | 1.33Å | 1.29Å | Aromatic |
| N11 | C10 | sing | 1.38Å | 1.41Å | |
| N12 | C10 | doub | 1.33Å | 1.41Å | Aromatic |
| HN11 | N11 | sing | 0.97Å | 1.00Å | |
| N11 | C15 | sing | 1.47Å | 1.43Å | |
| N12 | C13 | sing | 1.32Å | 1.30Å | Aromatic |
| CL13 | C13 | sing | 1.74Å | 1.70Å | |
| C13 | N14 | doub | 1.32Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.49Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| O18 | C16 | doub | 1.21Å | 1.26Å | |
| O17 | C16 | sing | 1.34Å | 1.26Å | |
| H17A | C17 | sing | 1.09Å | 1.10Å | |
| H17B | C17 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | O17 | sing | 1.45Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.2° | 120.1° |
| C2 | C1 | S1 | 120.0° | 119.9° |
| C1 | C2 | C3 | 120.6° | 120.1° |
| C1 | C2 | H2 | 119.7° | 119.9° |
| C6 | C1 | S1 | 120.8° | 119.9° |
| C1 | C6 | C5 | 120.1° | 120.1° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C1 | S1 | N1 | 105.9° | 107.3° |
| C1 | S1 | O1 | 104.0° | 106.4° |
| C1 | S1 | O2 | 105.7° | 106.4° |
| HN1 | N1 | S1 | 109.5° | 120.0° |
| HN1 | N1 | HN1A | 109.5° | 120.0° |
| S1 | N1 | HN1A | 109.4° | 120.0° |
| N1 | S1 | O1 | 112.1° | 106.4° |
| N1 | S1 | O2 | 112.1° | 106.4° |
| O1 | S1 | O2 | 115.9° | 123.1° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | C4 | 118.2° | 119.9° |
| C2 | C3 | H3 | 120.9° | 120.0° |
| C4 | C3 | H3 | 120.9° | 120.1° |
| C3 | C4 | N7 | 124.0° | 120.1° |
| C3 | C4 | C5 | 122.2° | 119.9° |
| N7 | C4 | C5 | 113.8° | 120.0° |
| C4 | N7 | C8 | 125.1° | 120.0° |
| C4 | N7 | HN7 | 117.5° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C4 | C5 | C6 | 119.6° | 119.9° |
| H5 | C5 | C6 | 120.2° | 120.1° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C8 | N7 | HN7 | 117.4° | 120.0° |
| N7 | C8 | N9 | 112.9° | 120.1° |
| N7 | C8 | N14 | 123.7° | 120.0° |
| N9 | C8 | N14 | 123.2° | 119.9° |
| C8 | N9 | C10 | 118.5° | 119.9° |
| C8 | N14 | C13 | 116.6° | 120.0° |
| N9 | C10 | N11 | 119.8° | 120.0° |
| N9 | C10 | N12 | 120.6° | 119.9° |
| N11 | C10 | N12 | 119.5° | 120.1° |
| C10 | N11 | HN11 | 106.7° | 120.1° |
| C10 | N11 | C15 | 118.0° | 120.0° |
| C10 | N12 | C13 | 119.2° | 120.1° |
| HN11 | N11 | C15 | 106.8° | 120.0° |
| N11 | C15 | C16 | 107.7° | 109.5° |
| N11 | C15 | H15 | 110.1° | 109.5° |
| N11 | C15 | H15A | 110.1° | 109.5° |
| N12 | C13 | CL13 | 118.4° | 119.9° |
| N12 | C13 | N14 | 121.8° | 120.2° |
| CL13 | C13 | N14 | 119.8° | 119.9° |
| C16 | C15 | H15 | 110.0° | 109.5° |
| C16 | C15 | H15A | 110.1° | 109.5° |
| C15 | C16 | O18 | 120.5° | 120.0° |
| C15 | C16 | O17 | 120.1° | 120.0° |
| H15 | C15 | H15A | 108.9° | 109.4° |
| O18 | C16 | O17 | 119.3° | 120.0° |
| C16 | O17 | C17 | 119.0° | 117.0° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17 | 109.5° | 109.5° |
| H17A | C17 | O17 | 109.5° | 109.5° |
| H17B | C17 | H17 | 109.5° | 109.4° |
| H17B | C17 | O17 | 109.5° | 109.5° |
| H17 | C17 | O17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | S1 | 179.1° | 179.9° |
| C2 | C1 | S1 | N1 | 131.3° | 90.0° |
| C2 | C1 | S1 | O1 | 13.0° | 156.5° |
| C2 | C1 | S1 | O2 | 109.5° | 23.6° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.4° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | S1 | N1 | 49.6° | 90.2° |
| C6 | C1 | S1 | O1 | 168.0° | 23.4° |
| C6 | C1 | S1 | O2 | 69.5° | 156.2° |
| C6 | C1 | C2 | C3 | 0.2° | 0.2° |
| C6 | C1 | C2 | H2 | 179.8° | 179.8° |
| C1 | C6 | C5 | C4 | 0.3° | 0.4° |
| C1 | C6 | C5 | H5 | 179.6° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C1 | S1 | N1 | HN1 | 180.0° | 0.1° |
| C1 | S1 | N1 | O1 | 112.8° | 113.5° |
| C1 | S1 | N1 | O2 | 114.9° | 113.6° |
| C1 | S1 | N1 | HN1A | 60.0° | 180.0° |
| C1 | S1 | O1 | O2 | 115.5° | 122.9° |
| S1 | C1 | C2 | C3 | 178.8° | 180.0° |
| S1 | C1 | C2 | H2 | 1.2° | 0.1° |
| S1 | C1 | C6 | C5 | 179.1° | 179.8° |
| S1 | C1 | C6 | H6 | 0.9° | 0.1° |
| HN1 | N1 | S1 | HN1A | 120.0° | 179.9° |
| HN1 | N1 | S1 | O1 | 67.2° | 113.6° |
| HN1 | N1 | S1 | O2 | 65.1° | 113.5° |
| N1 | S1 | O1 | O2 | 130.5° | 123.0° |
| HN1A | N1 | S1 | O1 | 52.7° | 66.5° |
| HN1A | N1 | S1 | O2 | 174.9° | 66.4° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N7 | 177.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | N7 | C5 | 177.3° | 179.9° |
| C3 | C4 | C5 | H5 | 179.6° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | N7 | C8 | 26.5° | 142.7° |
| C3 | C4 | N7 | HN7 | 153.5° | 37.4° |
| H3 | C3 | C4 | N7 | 3.0° | 0.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| N7 | C4 | C5 | H5 | 3.0° | 0.0° |
| N7 | C4 | C5 | C6 | 177.0° | 179.8° |
| C4 | N7 | C8 | HN7 | 180.0° | 180.0° |
| C4 | N7 | C8 | N9 | 175.8° | 174.4° |
| C4 | N7 | C8 | N14 | 0.1° | 5.9° |
| C4 | C5 | H5 | C6 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.6° | 179.9° |
| C5 | C4 | N7 | C8 | 156.2° | 37.4° |
| C5 | C4 | N7 | HN7 | 23.8° | 142.6° |
| H5 | C5 | C6 | H6 | 0.4° | 0.1° |
| N7 | C8 | N9 | N14 | 175.7° | 179.7° |
| N7 | C8 | N9 | C10 | 177.9° | 180.0° |
| N7 | C8 | N14 | C13 | 177.9° | 179.8° |
| HN7 | N7 | C8 | N9 | 4.2° | 5.6° |
| HN7 | N7 | C8 | N14 | 179.9° | 174.1° |
| C8 | N9 | C10 | N11 | 178.9° | 180.0° |
| C8 | N9 | C10 | N12 | 1.2° | 0.1° |
| N9 | C8 | N14 | C13 | 2.7° | 0.5° |
| N14 | C8 | N9 | C10 | 2.2° | 0.2° |
| C8 | N14 | C13 | N12 | 2.5° | 0.5° |
| C8 | N14 | C13 | CL13 | 177.6° | 179.7° |
| N9 | C10 | N11 | N12 | 177.7° | 180.0° |
| N9 | C10 | N11 | HN11 | 132.3° | 0.0° |
| N9 | C10 | N11 | C15 | 12.3° | 180.0° |
| N9 | C10 | N12 | C13 | 1.1° | 0.1° |
| C10 | N11 | HN11 | C15 | 127.0° | 180.0° |
| N11 | C10 | N12 | C13 | 178.8° | 179.9° |
| C10 | N11 | C15 | C16 | 87.2° | 180.0° |
| C10 | N11 | C15 | H15 | 152.9° | 60.0° |
| C10 | N11 | C15 | H15A | 32.8° | 60.0° |
| N12 | C10 | N11 | HN11 | 50.0° | 180.0° |
| N12 | C10 | N11 | C15 | 170.0° | 0.0° |
| C10 | N12 | C13 | CL13 | 178.3° | 180.0° |
| C10 | N12 | C13 | N14 | 1.7° | 0.2° |
| HN11 | N11 | C15 | C16 | 32.8° | 0.0° |
| HN11 | N11 | C15 | H15 | 87.2° | 120.0° |
| HN11 | N11 | C15 | H15A | 152.8° | 120.0° |
| N11 | C15 | C16 | H15 | 120.0° | 120.0° |
| N11 | C15 | C16 | H15A | 120.0° | 120.0° |
| N11 | C15 | H15 | H15A | 120.8° | 120.0° |
| N11 | C15 | C16 | O18 | 23.7° | 0.0° |
| N11 | C15 | C16 | O17 | 154.2° | 180.0° |
| N12 | C13 | CL13 | N14 | 180.0° | 179.8° |
| C16 | C15 | H15 | H15A | 120.7° | 120.0° |
| C15 | C16 | O18 | O17 | 178.0° | 180.0° |
| C15 | C16 | O17 | C17 | 178.2° | 180.0° |
| H15 | C15 | C16 | O18 | 143.7° | 120.0° |
| H15 | C15 | C16 | O17 | 34.2° | 60.0° |
| H15A | C15 | C16 | O18 | 96.3° | 120.0° |
| H15A | C15 | C16 | O17 | 85.8° | 60.0° |
| O18 | C16 | O17 | C17 | 0.2° | 0.0° |
| C16 | O17 | C17 | H17A | 180.0° | 60.0° |
| C16 | O17 | C17 | H17B | 60.0° | 180.0° |
| C16 | O17 | C17 | H17 | 60.0° | 60.0° |
| H17A | C17 | H17B | H17 | 120.0° | 119.9° |
| H17A | C17 | H17B | O17 | 120.0° | 120.0° |
| H17A | C17 | H17 | O17 | 120.0° | 120.0° |
| H17B | C17 | H17 | O17 | 120.0° | 120.0° |
