RWH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| O | C | doub | 1.22Å | 1.22Å | |
| N | C1 | sing | 1.46Å | 1.44Å | |
| N | C | sing | 1.35Å | 1.38Å | |
| C9 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C | N1 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C10 | sing | 1.40Å | 1.41Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | S | sing | 1.76Å | 1.78Å | |
| N2 | S | sing | 1.66Å | 1.61Å | |
| S | O2 | doub | 1.42Å | 1.46Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| 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 | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | N | 106.3° | 109.5° |
| C2 | C3 | C4 | 111.5° | 109.5° |
| C2 | C3 | H12 | 109.0° | 109.5° |
| C2 | C3 | H13 | 109.0° | 109.4° |
| C3 | C2 | H14 | 110.3° | 109.5° |
| C3 | C2 | H15 | 110.3° | 109.4° |
| C2 | N | C1 | 115.5° | 120.0° |
| C2 | N | C | 116.6° | 120.0° |
| N | C2 | H14 | 110.2° | 109.5° |
| N | C2 | H15 | 110.3° | 109.5° |
| C3 | C4 | C9 | 121.0° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C4 | C3 | H12 | 109.0° | 109.5° |
| C4 | C3 | H13 | 109.0° | 109.5° |
| O | C | N | 122.5° | 120.0° |
| O | C | N1 | 122.1° | 120.0° |
| C1 | N | C | 127.7° | 120.0° |
| N | C1 | H7 | 109.5° | 109.5° |
| N | C1 | H8 | 109.5° | 109.4° |
| N | C1 | H9 | 109.5° | 109.4° |
| N | C | N1 | 115.4° | 119.9° |
| C4 | C9 | C8 | 120.7° | 120.0° |
| C9 | C4 | C5 | 118.6° | 120.0° |
| C4 | C9 | H6 | 119.7° | 120.0° |
| C9 | C8 | C7 | 120.1° | 120.0° |
| C9 | C8 | H3 | 119.9° | 120.0° |
| C8 | C9 | H6 | 119.6° | 120.0° |
| C | N1 | C10 | 126.5° | 120.0° |
| C | N1 | H1 | 116.8° | 120.0° |
| C4 | C5 | C6 | 120.6° | 120.0° |
| C4 | C5 | H10 | 119.7° | 120.0° |
| C8 | C7 | C6 | 119.7° | 120.0° |
| C8 | C7 | H2 | 120.1° | 120.0° |
| C7 | C8 | H3 | 119.9° | 120.0° |
| N1 | C10 | C11 | 121.1° | 120.0° |
| N1 | C10 | C15 | 118.6° | 120.1° |
| C10 | N1 | H1 | 116.7° | 120.0° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C6 | C5 | H10 | 119.7° | 120.0° |
| C5 | C6 | H11 | 119.9° | 120.0° |
| C10 | C11 | C12 | 119.7° | 119.9° |
| C11 | C10 | C15 | 120.3° | 119.9° |
| C10 | C11 | H18 | 120.1° | 120.0° |
| C11 | C12 | C13 | 121.0° | 120.0° |
| C11 | C12 | H17 | 119.5° | 120.0° |
| C12 | C11 | H18 | 120.2° | 120.0° |
| C10 | C15 | C14 | 119.3° | 119.9° |
| C10 | C15 | H19 | 120.3° | 120.0° |
| C6 | C7 | H2 | 120.2° | 120.0° |
| C7 | C6 | H11 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.5° | 120.2° |
| C12 | C13 | H16 | 120.3° | 119.9° |
| C13 | C12 | H17 | 119.5° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.1° |
| C15 | C14 | S | 121.0° | 120.0° |
| C14 | C15 | H19 | 120.4° | 120.0° |
| C13 | C14 | S | 118.8° | 119.9° |
| C14 | C13 | H16 | 120.2° | 120.0° |
| C14 | S | N2 | 108.1° | 107.2° |
| C14 | S | O2 | 107.5° | 106.4° |
| C14 | S | O1 | 106.3° | 106.4° |
| N2 | S | O2 | 110.4° | 106.4° |
| N2 | S | O1 | 109.4° | 106.4° |
| S | N2 | H4 | 109.5° | 120.0° |
| S | N2 | H5 | 109.5° | 120.0° |
| O2 | S | O1 | 114.8° | 123.2° |
| H4 | N2 | H5 | 109.5° | 120.1° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | N | H14 | 119.5° | 120.0° |
| C3 | C2 | N | H15 | 119.5° | 120.0° |
| C2 | C3 | C4 | H12 | 120.3° | 120.0° |
| C2 | C3 | C4 | H13 | 120.3° | 120.0° |
| C3 | C2 | N | C1 | 162.7° | 90.0° |
| C3 | C2 | N | C | 22.9° | 90.0° |
| C2 | C3 | C4 | C9 | 55.5° | 90.0° |
| C2 | C3 | C4 | C5 | 128.9° | 90.3° |
| C2 | C3 | H12 | H13 | 119.1° | 120.0° |
| C3 | C2 | H14 | H15 | 121.5° | 120.0° |
| N | C2 | C3 | C4 | 97.5° | 180.0° |
| C2 | N | C | O | 22.8° | 0.0° |
| C2 | N | C1 | C | 173.7° | 180.0° |
| C2 | N | C | N1 | 159.4° | 180.0° |
| C2 | N | C1 | H7 | 180.0° | 90.0° |
| C2 | N | C1 | H8 | 60.0° | 150.0° |
| C2 | N | C1 | H9 | 60.0° | 30.0° |
| N | C2 | C3 | H12 | 142.2° | 60.0° |
| N | C2 | C3 | H13 | 22.8° | 60.0° |
| N | C2 | H14 | H15 | 121.5° | 120.0° |
| C3 | C4 | C9 | C5 | 175.7° | 179.8° |
| C3 | C4 | C9 | C8 | 172.8° | 180.0° |
| C3 | C4 | C5 | C6 | 172.8° | 179.7° |
| C3 | C4 | C9 | H6 | 7.2° | 0.0° |
| C3 | C4 | C5 | H10 | 7.2° | 0.2° |
| C4 | C3 | H12 | H13 | 119.1° | 120.0° |
| C4 | C3 | C2 | H14 | 143.0° | 59.9° |
| C4 | C3 | C2 | H15 | 22.0° | 60.0° |
| O | C | N | C1 | 150.8° | 180.0° |
| O | C | N | N1 | 177.8° | 180.0° |
| O | C | N1 | C10 | 7.8° | 5.4° |
| O | C | N1 | H1 | 172.1° | 174.4° |
| C1 | N | C | N1 | 27.0° | 0.0° |
| N | C1 | H7 | H8 | 120.0° | 119.9° |
| N | C1 | H7 | H9 | 120.0° | 120.0° |
| N | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | N | C2 | H14 | 77.8° | 30.0° |
| C1 | N | C2 | H15 | 43.2° | 150.0° |
| N | C | N1 | C10 | 174.4° | 174.6° |
| N | C | N1 | H1 | 5.6° | 5.6° |
| C | N | C1 | H7 | 6.3° | 90.0° |
| C | N | C1 | H8 | 113.7° | 30.0° |
| C | N | C1 | H9 | 126.3° | 150.0° |
| C | N | C2 | H14 | 96.6° | 150.0° |
| C | N | C2 | H15 | 142.4° | 30.0° |
| C4 | C9 | C8 | H6 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 0.5° | 0.0° |
| C9 | C4 | C5 | C6 | 2.9° | 0.5° |
| C4 | C9 | C8 | H3 | 179.5° | 180.0° |
| C9 | C4 | C5 | H10 | 177.0° | 180.0° |
| C9 | C4 | C3 | H12 | 64.8° | 150.0° |
| C9 | C4 | C3 | H13 | 175.8° | 30.0° |
| C8 | C9 | C4 | C5 | 2.9° | 0.3° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 1.9° | NaN° |
| C9 | C8 | C7 | H2 | 178.1° | 179.7° |
| C | N1 | C10 | H1 | 180.0° | 179.8° |
| C | N1 | C10 | C11 | 23.1° | 146.8° |
| C | N1 | C10 | C15 | 156.6° | 33.4° |
| C4 | C5 | C6 | H10 | 180.0° | 179.5° |
| C4 | C5 | C6 | C7 | 0.6° | 0.5° |
| C5 | C4 | C9 | H6 | 177.1° | 179.8° |
| C4 | C5 | C6 | H11 | 179.4° | 179.4° |
| C5 | C4 | C3 | H12 | 110.8° | 29.8° |
| C5 | C4 | C3 | H13 | 8.6° | 149.8° |
| C8 | C7 | C6 | C5 | 1.9° | 0.3° |
| C8 | C7 | C6 | H2 | 180.0° | 179.7° |
| C7 | C8 | C9 | H6 | 179.5° | 180.0° |
| C8 | C7 | C6 | H11 | 178.1° | 179.7° |
| N1 | C10 | C11 | C15 | 179.7° | 179.8° |
| N1 | C10 | C11 | C12 | 179.5° | 180.0° |
| N1 | C10 | C15 | C14 | 178.4° | 179.7° |
| N1 | C10 | C11 | H18 | 0.5° | 0.2° |
| N1 | C10 | C15 | H19 | 1.6° | 0.1° |
| C5 | C6 | C7 | H11 | 180.0° | 179.9° |
| C5 | C6 | C7 | H2 | 178.1° | 180.0° |
| C10 | C11 | C12 | H18 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 1.8° | 0.1° |
| C11 | C10 | C15 | C14 | 1.4° | 0.5° |
| C11 | C10 | N1 | H1 | 156.9° | 32.9° |
| C10 | C11 | C12 | H17 | 178.2° | 179.9° |
| C11 | C10 | C15 | H19 | 178.6° | 179.7° |
| C12 | C11 | C10 | C15 | 0.2° | 0.2° |
| C11 | C12 | C13 | H17 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 2.7° | 0.1° |
| C11 | C12 | C13 | H16 | 177.3° | 180.0° |
| C10 | C15 | C14 | H19 | 180.0° | 179.8° |
| C10 | C15 | C14 | C13 | 0.5° | 0.5° |
| C10 | C15 | C14 | S | 179.1° | 179.7° |
| C15 | C10 | N1 | H1 | 23.4° | 146.8° |
| C15 | C10 | C11 | H18 | 179.8° | 180.0° |
| C6 | C7 | C8 | H3 | 178.1° | 180.0° |
| C7 | C6 | C5 | H10 | 179.4° | 180.0° |
| C12 | C13 | C14 | C15 | 1.5° | 0.2° |
| C12 | C13 | C14 | H16 | 180.0° | 179.9° |
| C12 | C13 | C14 | S | 177.1° | 180.0° |
| C13 | C12 | C11 | H18 | 178.2° | 179.7° |
| C15 | C14 | C13 | S | 178.6° | 179.8° |
| C15 | C14 | S | N2 | 38.4° | 90.3° |
| C15 | C14 | S | O2 | 157.7° | 23.3° |
| C15 | C14 | S | O1 | 78.9° | 156.2° |
| C15 | C14 | C13 | H16 | 178.5° | 179.7° |
| C13 | C14 | S | N2 | 143.0° | 90.0° |
| C13 | C14 | S | O2 | 23.7° | 156.5° |
| C13 | C14 | S | O1 | 99.7° | 23.5° |
| C14 | C13 | C12 | H17 | 177.3° | 179.9° |
| C13 | C14 | C15 | H19 | 179.5° | 179.7° |
| C14 | S | N2 | O2 | 117.4° | 113.5° |
| C14 | S | N2 | O1 | 115.3° | 113.5° |
| C14 | S | O2 | O1 | 118.0° | 123.0° |
| C14 | S | N2 | H4 | 180.0° | 90.0° |
| C14 | S | N2 | H5 | 60.0° | 90.0° |
| S | C14 | C13 | H16 | 2.9° | 0.1° |
| S | C14 | C15 | H19 | 0.9° | 0.0° |
| N2 | S | O2 | O1 | 124.2° | 123.0° |
| S | N2 | H4 | H5 | 120.0° | 180.0° |
| O2 | S | N2 | H4 | 62.6° | 156.5° |
| O2 | S | N2 | H5 | 57.4° | 23.5° |
| O1 | S | N2 | H4 | 64.6° | 23.6° |
| O1 | S | N2 | H5 | 175.3° | 156.5° |
| H2 | C7 | C8 | H3 | 1.9° | 0.3° |
| H2 | C7 | C6 | H11 | 1.9° | 0.1° |
| H3 | C8 | C9 | H6 | 0.5° | 0.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.1° |
| H10 | C5 | C6 | H11 | 0.6° | 0.1° |
| H12 | C3 | C2 | H14 | 22.7° | 180.0° |
| H12 | C3 | C2 | H15 | 98.3° | 60.0° |
| H13 | C3 | C2 | H14 | 96.7° | 60.0° |
| H13 | C3 | C2 | H15 | 142.3° | 180.0° |
| H16 | C13 | C12 | H17 | 2.7° | 0.2° |
| H17 | C12 | C11 | H18 | 1.9° | 0.2° |
