R2W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N | sing | 1.46Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| S | C | doub | 1.71Å | 1.69Å | |
| N | C | sing | 1.35Å | 1.34Å | |
| C | N1 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C10 | sing | 1.40Å | 1.40Å | |
| O | C4 | sing | 1.36Å | 1.38Å | |
| O | C3 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | S1 | sing | 1.76Å | 1.76Å | |
| N2 | S1 | sing | 1.66Å | 1.62Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | O1 | doub | 1.42Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| N | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C1 | C2 | 114.4° | 109.5° |
| C1 | N | C | 125.2° | 120.0° |
| N | C1 | H7 | 108.2° | 109.5° |
| N | C1 | H8 | 108.2° | 109.5° |
| C1 | N | H19 | 117.4° | 120.0° |
| C1 | C2 | C3 | 114.3° | 109.5° |
| C2 | C1 | H7 | 108.2° | 109.4° |
| C2 | C1 | H8 | 108.2° | 109.4° |
| C1 | C2 | H13 | 108.2° | 109.5° |
| C1 | C2 | H14 | 108.2° | 109.5° |
| S | C | N | 124.0° | 120.0° |
| S | C | N1 | 124.8° | 120.0° |
| N | C | N1 | 111.2° | 120.0° |
| C | N | H19 | 117.4° | 120.0° |
| C | N1 | C10 | 133.7° | 120.0° |
| C | N1 | H1 | 113.1° | 120.0° |
| C2 | C3 | O | 107.7° | 109.5° |
| C2 | C3 | H11 | 109.9° | 109.5° |
| C2 | C3 | H12 | 109.9° | 109.4° |
| C3 | C2 | H13 | 108.2° | 109.5° |
| C3 | C2 | H14 | 108.3° | 109.4° |
| C8 | C9 | C4 | 119.3° | 119.9° |
| C9 | C8 | C7 | 120.5° | 120.1° |
| C9 | C8 | H3 | 119.8° | 120.0° |
| C8 | C9 | H6 | 120.3° | 120.0° |
| C9 | C4 | O | 111.1° | 120.0° |
| C9 | C4 | C5 | 120.3° | 119.9° |
| C4 | C9 | H6 | 120.3° | 120.1° |
| C8 | C7 | C6 | 120.0° | 120.1° |
| C8 | C7 | H2 | 120.0° | 119.9° |
| C7 | C8 | H3 | 119.7° | 120.0° |
| N1 | C10 | C15 | 116.8° | 120.1° |
| N1 | C10 | C11 | 123.3° | 120.1° |
| C10 | N1 | H1 | 113.2° | 120.0° |
| C4 | O | C3 | 119.8° | 117.0° |
| O | C4 | C5 | 128.6° | 120.1° |
| O | C3 | H11 | 109.9° | 109.5° |
| O | C3 | H12 | 109.9° | 109.5° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C4 | C5 | H9 | 120.2° | 120.0° |
| C15 | C10 | C11 | 119.8° | 119.9° |
| C10 | C15 | C14 | 120.2° | 119.9° |
| C10 | C15 | H18 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.4° | 119.9° |
| C10 | C11 | H16 | 119.8° | 120.0° |
| C7 | C6 | C5 | 120.3° | 120.0° |
| C6 | C7 | H2 | 120.0° | 119.9° |
| C7 | C6 | H10 | 119.8° | 120.0° |
| C15 | C14 | C13 | 119.4° | 120.1° |
| C15 | C14 | H17 | 120.3° | 120.0° |
| C14 | C15 | H18 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.3° | 120.1° |
| C11 | C12 | H15 | 120.3° | 120.0° |
| C12 | C11 | H16 | 119.8° | 120.1° |
| C6 | C5 | H9 | 120.2° | 120.0° |
| C5 | C6 | H10 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.8° | 120.1° |
| C14 | C13 | S1 | 119.5° | 119.9° |
| C13 | C14 | H17 | 120.3° | 120.0° |
| C12 | C13 | S1 | 119.7° | 120.0° |
| C13 | C12 | H15 | 120.4° | 119.9° |
| C13 | S1 | N2 | 107.5° | 107.2° |
| C13 | S1 | O2 | 107.2° | 106.4° |
| C13 | S1 | O1 | 107.7° | 106.4° |
| N2 | S1 | O2 | 107.3° | 106.4° |
| N2 | S1 | O1 | 108.3° | 106.4° |
| S1 | N2 | H4 | 109.5° | 120.0° |
| S1 | N2 | H5 | 109.5° | 120.0° |
| O2 | S1 | O1 | 118.4° | 123.2° |
| H4 | N2 | H5 | 109.5° | 120.0° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C1 | C2 | H7 | 120.7° | 120.0° |
| N | C1 | C2 | H8 | 120.7° | 120.1° |
| C1 | N | C | S | 136.3° | 0.1° |
| C1 | N | C | H19 | 180.0° | 179.9° |
| C1 | N | C | N1 | 44.3° | 180.0° |
| N | C1 | C2 | C3 | 42.9° | 180.0° |
| N | C1 | H7 | H8 | 117.8° | 120.0° |
| N | C1 | C2 | H13 | 77.8° | 59.9° |
| N | C1 | C2 | H14 | 163.6° | 60.0° |
| C2 | C1 | N | C | 72.8° | 180.0° |
| C1 | C2 | C3 | H13 | 120.7° | 120.0° |
| C1 | C2 | C3 | H14 | 120.7° | 120.0° |
| C1 | C2 | C3 | O | 41.7° | 180.0° |
| C2 | C1 | H7 | H8 | 117.7° | 119.9° |
| C1 | C2 | C3 | H11 | 78.1° | 60.0° |
| C1 | C2 | C3 | H12 | 161.4° | 60.0° |
| C1 | C2 | H13 | H14 | 117.8° | 120.0° |
| C2 | C1 | N | H19 | 107.2° | 0.1° |
| S | C | N | N1 | 179.4° | 179.9° |
| S | C | N1 | C10 | 3.8° | 5.6° |
| S | C | N1 | H1 | 176.2° | 174.2° |
| S | C | N | H19 | 43.7° | 180.0° |
| N | C | N1 | C10 | 176.9° | 174.5° |
| N | C | N1 | H1 | 3.2° | 5.7° |
| C | N | C1 | H7 | 47.9° | 60.1° |
| C | N | C1 | H8 | 166.5° | 59.9° |
| C | N1 | C10 | H1 | 180.0° | 179.8° |
| C | N1 | C10 | C15 | 141.0° | 41.8° |
| C | N1 | C10 | C11 | 42.1° | 138.4° |
| N1 | C | N | H19 | 135.7° | 0.1° |
| C2 | C3 | O | C4 | 120.1° | 180.0° |
| C2 | C3 | O | H11 | 119.7° | 120.0° |
| C2 | C3 | O | H12 | 119.7° | 120.0° |
| C3 | C2 | C1 | H7 | 163.6° | 60.0° |
| C3 | C2 | C1 | H8 | 77.8° | 59.9° |
| C2 | C3 | H11 | H12 | 120.8° | 119.9° |
| C3 | C2 | H13 | H14 | 117.8° | 119.9° |
| C8 | C9 | C4 | H6 | 180.0° | 179.9° |
| C9 | C8 | C7 | H3 | 180.0° | 179.9° |
| C8 | C9 | C4 | O | 177.8° | 179.9° |
| C8 | C9 | C4 | C5 | 0.7° | 0.2° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C7 | H2 | 179.9° | 179.6° |
| C4 | C9 | C8 | C7 | 0.2° | 0.1° |
| C9 | C4 | O | C5 | 178.3° | 179.7° |
| C9 | C4 | O | C3 | 178.3° | 180.0° |
| C9 | C4 | C5 | C6 | 0.9° | 0.5° |
| C4 | C9 | C8 | H3 | 179.7° | 180.0° |
| C9 | C4 | C5 | H9 | 179.2° | 180.0° |
| C8 | C7 | C6 | H2 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 0.1° | 0.2° |
| C7 | C8 | C9 | H6 | 179.7° | 180.0° |
| C8 | C7 | C6 | H10 | 179.9° | 179.7° |
| N1 | C10 | C15 | C11 | 177.0° | 179.8° |
| N1 | C10 | C15 | C14 | 176.1° | 180.0° |
| N1 | C10 | C11 | C12 | 178.1° | 180.0° |
| N1 | C10 | C11 | H16 | 1.9° | 0.0° |
| N1 | C10 | C15 | H18 | 3.9° | 0.1° |
| O | C4 | C5 | C6 | 177.3° | 179.8° |
| O | C4 | C9 | H6 | 2.3° | 0.0° |
| O | C4 | C5 | H9 | 2.7° | 0.3° |
| C4 | O | C3 | H11 | 120.2° | 60.0° |
| C4 | O | C3 | H12 | 0.3° | 60.0° |
| C3 | O | C4 | C5 | 0.0° | 0.3° |
| O | C3 | H11 | H12 | 120.8° | 120.0° |
| O | C3 | C2 | H13 | 162.4° | 60.0° |
| O | C3 | C2 | H14 | 79.0° | 60.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.5° |
| C4 | C5 | C6 | H9 | 180.0° | 179.5° |
| C5 | C4 | C9 | H6 | 179.3° | 179.7° |
| C4 | C5 | C6 | H10 | 179.5° | 179.5° |
| C10 | C15 | C14 | H18 | 180.0° | 179.9° |
| C15 | C10 | C11 | C12 | 1.3° | 0.2° |
| C10 | C15 | C14 | C13 | 2.7° | 0.0° |
| C15 | C10 | N1 | H1 | 39.0° | 138.4° |
| C15 | C10 | C11 | H16 | 178.7° | 179.8° |
| C10 | C15 | C14 | H17 | 177.3° | 180.0° |
| C11 | C10 | C15 | C14 | 0.9° | 0.2° |
| C10 | C11 | C12 | H16 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.6° | 0.0° |
| C11 | C10 | N1 | H1 | 137.9° | 41.4° |
| C10 | C11 | C12 | H15 | 178.4° | 180.0° |
| C11 | C10 | C15 | H18 | 179.1° | 179.7° |
| C7 | C6 | C5 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | H9 | 179.5° | 180.0° |
| C15 | C14 | C13 | H17 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 2.4° | 0.3° |
| C15 | C14 | C13 | S1 | 175.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.3° |
| C11 | C12 | C13 | H15 | 180.0° | 179.9° |
| C11 | C12 | C13 | S1 | 178.1° | 180.0° |
| C5 | C6 | C7 | H2 | 179.9° | 179.9° |
| C14 | C13 | C12 | S1 | 178.3° | 179.7° |
| C14 | C13 | S1 | N2 | 43.4° | 90.3° |
| C14 | C13 | S1 | O2 | 158.5° | 23.3° |
| C14 | C13 | S1 | O1 | 73.1° | 156.2° |
| C14 | C13 | C12 | H15 | 179.8° | 179.8° |
| C13 | C14 | C15 | H18 | 177.3° | 180.0° |
| C12 | C13 | S1 | N2 | 134.9° | 90.0° |
| C12 | C13 | S1 | O2 | 19.9° | 156.4° |
| C12 | C13 | S1 | O1 | 108.6° | 23.5° |
| C13 | C12 | C11 | H16 | 178.4° | 180.0° |
| C12 | C13 | C14 | H17 | 177.6° | 179.7° |
| C13 | S1 | N2 | O2 | 115.1° | 113.5° |
| C13 | S1 | N2 | O1 | 116.1° | 113.5° |
| C13 | S1 | O2 | O1 | 122.0° | 122.9° |
| C13 | S1 | N2 | H4 | 180.0° | 90.0° |
| C13 | S1 | N2 | H5 | 60.0° | 90.0° |
| S1 | C13 | C12 | H15 | 1.9° | 0.1° |
| S1 | C13 | C14 | H17 | 4.1° | 0.0° |
| N2 | S1 | O2 | O1 | 122.8° | 123.0° |
| S1 | N2 | H4 | H5 | 120.0° | 180.0° |
| O2 | S1 | N2 | H4 | 65.0° | 156.5° |
| O2 | S1 | N2 | H5 | 55.1° | 23.6° |
| O1 | S1 | N2 | H4 | 63.8° | 23.5° |
| O1 | S1 | N2 | H5 | 176.1° | 156.5° |
| H2 | C7 | C8 | H3 | 0.0° | 0.3° |
| H2 | C7 | C6 | H10 | 0.1° | 0.0° |
| H3 | C8 | C9 | H6 | 0.3° | 0.1° |
| H7 | C1 | C2 | H13 | 42.9° | 60.0° |
| H7 | C1 | C2 | H14 | 75.6° | 180.0° |
| H7 | C1 | N | H19 | 132.1° | 120.1° |
| H8 | C1 | C2 | H13 | 161.5° | 180.0° |
| H8 | C1 | C2 | H14 | 42.9° | 60.0° |
| H8 | C1 | N | H19 | 13.5° | 119.9° |
| H9 | C5 | C6 | H10 | 0.5° | 0.1° |
| H11 | C3 | C2 | H13 | 42.7° | 180.0° |
| H11 | C3 | C2 | H14 | 161.2° | 60.1° |
| H12 | C3 | C2 | H13 | 77.9° | 60.1° |
| H12 | C3 | C2 | H14 | 40.7° | 180.0° |
| H15 | C12 | C11 | H16 | 1.6° | 0.1° |
| H17 | C14 | C15 | H18 | 2.7° | 0.0° |
