ARR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C1 | sing | 1.73Å | 1.47Å | Aromatic |
| S | C4 | sing | 1.78Å | 1.47Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.33Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.47Å | 1.39Å | |
| C5 | N3 | doub | 1.31Å | 1.30Å | |
| C5 | N1 | sing | 1.38Å | 1.37Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| N1 | C6 | sing | 1.40Å | 1.39Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C6 | C10 | doub | 1.39Å | 1.45Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C9 | C8 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | C12 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | N2 | sing | 1.47Å | 1.44Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| N2 | C14 | sing | 1.47Å | 1.45Å | |
| N2 | HN2 | sing | 1.01Å | 1.02Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | C20 | doub | 1.38Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C19 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | CL | sing | 1.74Å | 1.73Å | |
| C18 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S | C4 | 98.3° | 98.7° |
| S | C1 | C2 | 112.9° | 103.2° |
| S | C1 | H1 | 128.0° | 128.4° |
| S | C4 | C3 | 109.7° | 101.8° |
| S | C4 | C5 | 123.1° | 129.1° |
| C2 | C1 | H1 | 119.1° | 128.4° |
| C1 | C2 | C3 | 108.4° | 119.2° |
| C1 | C2 | H2 | 125.8° | 120.4° |
| C3 | C2 | H2 | 125.8° | 120.4° |
| C2 | C3 | C4 | 110.7° | 117.2° |
| C2 | C3 | H3 | 123.5° | 121.5° |
| C4 | C3 | H3 | 125.9° | 121.4° |
| C3 | C4 | C5 | 127.1° | 129.1° |
| C4 | C5 | N3 | 120.8° | 120.0° |
| C4 | C5 | N1 | 122.9° | 120.0° |
| N3 | C5 | N1 | 116.1° | 120.0° |
| C5 | N3 | HN3 | 71.1° | 120.0° |
| C5 | N1 | C6 | 127.2° | 120.0° |
| C5 | N1 | HN1 | 106.0° | 120.0° |
| C6 | N1 | HN1 | 105.9° | 120.0° |
| N1 | C6 | C10 | 122.4° | 120.1° |
| N1 | C6 | C7 | 118.6° | 120.1° |
| C10 | C6 | C7 | 119.0° | 119.8° |
| C6 | C10 | C11 | 121.0° | 119.9° |
| C6 | C10 | H10 | 120.8° | 120.1° |
| C6 | C7 | C8 | 118.6° | 119.9° |
| C6 | C7 | H7 | 120.9° | 120.0° |
| C11 | C10 | H10 | 118.3° | 120.0° |
| C10 | C11 | C9 | 120.3° | 120.1° |
| C10 | C11 | H11 | 119.7° | 119.9° |
| C9 | C11 | H11 | 120.0° | 120.0° |
| C11 | C9 | C8 | 118.4° | 120.1° |
| C11 | C9 | C12 | 120.8° | 119.9° |
| C8 | C9 | C12 | 120.8° | 119.9° |
| C9 | C8 | C7 | 122.7° | 120.1° |
| C9 | C8 | H8 | 118.9° | 120.0° |
| C9 | C12 | C13 | 112.2° | 109.5° |
| C9 | C12 | H121 | 111.2° | 109.5° |
| C9 | C12 | H122 | 111.2° | 109.5° |
| C7 | C8 | H8 | 118.4° | 119.9° |
| C8 | C7 | H7 | 120.5° | 120.0° |
| C13 | C12 | H121 | 111.2° | 109.5° |
| C13 | C12 | H122 | 111.2° | 109.5° |
| C12 | C13 | N2 | 108.9° | 109.5° |
| C12 | C13 | H131 | 112.4° | 109.5° |
| C12 | C13 | H132 | 112.4° | 109.5° |
| H121 | C12 | H122 | 99.2° | 109.4° |
| N2 | C13 | H131 | 112.4° | 109.4° |
| N2 | C13 | H132 | 112.4° | 109.4° |
| C13 | N2 | C14 | 113.8° | 106.8° |
| C13 | N2 | HN2 | 110.6° | 106.7° |
| H131 | C13 | H132 | 98.0° | 109.4° |
| C14 | N2 | HN2 | 110.6° | 106.7° |
| N2 | C14 | C15 | 111.6° | 109.5° |
| N2 | C14 | H141 | 111.4° | 109.5° |
| N2 | C14 | H142 | 111.4° | 109.4° |
| C15 | C14 | H141 | 111.5° | 109.5° |
| C15 | C14 | H142 | 111.4° | 109.5° |
| C14 | C15 | C20 | 120.7° | 120.0° |
| C14 | C15 | C16 | 120.6° | 120.0° |
| H141 | C14 | H142 | 98.9° | 109.5° |
| C20 | C15 | C16 | 118.6° | 120.0° |
| C15 | C20 | C19 | 120.6° | 120.0° |
| C15 | C20 | H20 | 120.1° | 120.0° |
| C15 | C16 | C17 | 120.9° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C19 | C20 | H20 | 119.3° | 120.0° |
| C20 | C19 | C18 | 119.8° | 120.0° |
| C20 | C19 | CL | 120.1° | 120.0° |
| C18 | C19 | CL | 120.1° | 120.0° |
| C19 | C18 | C17 | 120.1° | 120.0° |
| C19 | C18 | H18 | 119.9° | 120.1° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C18 | C17 | C16 | 120.0° | 120.0° |
| C18 | C17 | H17 | 120.3° | 120.0° |
| C16 | C17 | H17 | 119.7° | 120.0° |
| C17 | C16 | H16 | 119.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C1 | C2 | H1 | 180.0° | 179.9° |
| S | C1 | C2 | C3 | 0.0° | 0.3° |
| S | C1 | C2 | H2 | 180.0° | 179.9° |
| C1 | S | C4 | C3 | 0.8° | 0.2° |
| C1 | S | C4 | C5 | 178.2° | 179.9° |
| C4 | S | C1 | C2 | 0.5° | 0.0° |
| C4 | S | C1 | H1 | 179.6° | 180.0° |
| S | C4 | C3 | C2 | 0.9° | 0.4° |
| S | C4 | C3 | C5 | 177.3° | 179.7° |
| S | C4 | C3 | H3 | 179.2° | 179.9° |
| S | C4 | C5 | N3 | 9.0° | 180.0° |
| S | C4 | C5 | N1 | 165.6° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.5° | 0.5° |
| C1 | C2 | C3 | H3 | 179.5° | 179.9° |
| H1 | C1 | C2 | C3 | 180.0° | 179.8° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 178.2° | 179.9° |
| H2 | C2 | C3 | C4 | 179.5° | 179.7° |
| H2 | C2 | C3 | H3 | 0.5° | 0.2° |
| C3 | C4 | C5 | N3 | 167.9° | 0.4° |
| C3 | C4 | C5 | N1 | 17.5° | 179.7° |
| H3 | C3 | C4 | C5 | 1.9° | 0.3° |
| C4 | C5 | N3 | N1 | 175.0° | 180.0° |
| C4 | C5 | N3 | HN3 | 174.2° | 0.0° |
| C4 | C5 | N1 | C6 | 40.8° | 174.8° |
| C4 | C5 | N1 | HN1 | 166.0° | 5.3° |
| N3 | C5 | N1 | C6 | 144.4° | 5.2° |
| N3 | C5 | N1 | HN1 | 19.2° | 174.7° |
| N1 | C5 | N3 | HN3 | 10.8° | 180.0° |
| C5 | N1 | C6 | HN1 | 125.3° | 179.9° |
| C5 | N1 | C6 | C10 | 8.4° | 32.6° |
| C5 | N1 | C6 | C7 | 171.0° | 147.4° |
| N1 | C6 | C10 | C7 | 179.4° | 180.0° |
| N1 | C6 | C10 | C11 | 179.5° | 180.0° |
| N1 | C6 | C10 | H10 | 0.6° | 0.0° |
| N1 | C6 | C7 | C8 | 179.6° | 179.7° |
| N1 | C6 | C7 | H7 | 0.4° | 0.0° |
| HN1 | N1 | C6 | C10 | 116.9° | 147.5° |
| HN1 | N1 | C6 | C7 | 63.7° | 32.5° |
| C6 | C10 | C11 | H10 | 180.0° | 180.0° |
| C6 | C10 | C11 | C9 | 0.2° | 0.0° |
| C6 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C6 | C7 | C8 | 0.2° | 0.3° |
| C10 | C6 | C7 | H7 | 179.9° | 180.0° |
| C7 | C6 | C10 | C11 | 0.0° | 0.0° |
| C7 | C6 | C10 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.5° |
| C6 | C7 | C8 | H7 | 180.0° | 179.7° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C10 | C11 | C9 | H11 | 180.0° | 180.0° |
| C10 | C11 | C9 | C8 | 0.3° | 0.2° |
| C10 | C11 | C9 | C12 | 179.8° | 180.0° |
| H10 | C10 | C11 | C9 | 179.8° | 180.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| C11 | C9 | C8 | C12 | 179.5° | 179.8° |
| C11 | C9 | C8 | C7 | 0.2° | 0.5° |
| C11 | C9 | C8 | H8 | 179.9° | 180.0° |
| C11 | C9 | C12 | C13 | 128.4° | 90.0° |
| C11 | C9 | C12 | H121 | 106.3° | 30.1° |
| C11 | C9 | C12 | H122 | 3.2° | 150.0° |
| H11 | C11 | C9 | C8 | 179.7° | 179.8° |
| H11 | C11 | C9 | C12 | 0.2° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.5° |
| C9 | C8 | C7 | H7 | 180.0° | 179.7° |
| C8 | C9 | C12 | C13 | 52.1° | 90.2° |
| C8 | C9 | C12 | H121 | 73.2° | 149.7° |
| C8 | C9 | C12 | H122 | 177.3° | 29.8° |
| C12 | C9 | C8 | C7 | 179.7° | 179.7° |
| C12 | C9 | C8 | H8 | 0.3° | 0.2° |
| C9 | C12 | C13 | H121 | 125.3° | 120.0° |
| C9 | C12 | C13 | H122 | 125.2° | 120.0° |
| C9 | C12 | H121 | H122 | 117.1° | 120.0° |
| C9 | C12 | C13 | N2 | 153.2° | 180.0° |
| C9 | C12 | C13 | H131 | 28.0° | 60.0° |
| C9 | C12 | C13 | H132 | 81.5° | 60.0° |
| H8 | C8 | C7 | H7 | 0.1° | 0.2° |
| C13 | C12 | H121 | H122 | 117.1° | 120.0° |
| C12 | C13 | N2 | H131 | 125.3° | 120.1° |
| C12 | C13 | N2 | H132 | 125.3° | 120.0° |
| C12 | C13 | H131 | H132 | 118.3° | 120.0° |
| C12 | C13 | N2 | C14 | 125.9° | 180.0° |
| C12 | C13 | N2 | HN2 | 0.6° | 66.2° |
| H121 | C12 | C13 | N2 | 81.5° | 60.0° |
| H121 | C12 | C13 | H131 | 153.2° | 180.0° |
| H121 | C12 | C13 | H132 | 43.8° | 60.0° |
| H122 | C12 | C13 | N2 | 28.0° | 60.0° |
| H122 | C12 | C13 | H131 | 97.3° | 60.1° |
| H122 | C12 | C13 | H132 | 153.3° | 180.0° |
| N2 | C13 | H131 | H132 | 118.4° | 119.9° |
| C13 | N2 | C14 | HN2 | 125.3° | 113.8° |
| C13 | N2 | C14 | C15 | 151.5° | 180.0° |
| C13 | N2 | C14 | H141 | 83.2° | 60.0° |
| C13 | N2 | C14 | H142 | 26.2° | 60.0° |
| H131 | C13 | N2 | C14 | 108.8° | 59.9° |
| H131 | C13 | N2 | HN2 | 125.9° | 173.8° |
| H132 | C13 | N2 | C14 | 0.6° | 60.0° |
| H132 | C13 | N2 | HN2 | 124.6° | 53.9° |
| N2 | C14 | C15 | H141 | 125.3° | 120.0° |
| N2 | C14 | C15 | H142 | 125.3° | 120.0° |
| N2 | C14 | H141 | H142 | 117.3° | 120.0° |
| N2 | C14 | C15 | C20 | 38.6° | 89.7° |
| N2 | C14 | C15 | C16 | 141.6° | 90.0° |
| HN2 | N2 | C14 | C15 | 26.2° | 66.2° |
| HN2 | N2 | C14 | H141 | 151.5° | 173.8° |
| HN2 | N2 | C14 | H142 | 99.0° | 53.8° |
| C15 | C14 | H141 | H142 | 117.3° | 120.0° |
| C14 | C15 | C20 | C16 | 179.8° | 179.6° |
| C14 | C15 | C20 | C19 | 179.8° | 179.7° |
| C14 | C15 | C20 | H20 | 0.2° | 0.3° |
| C14 | C15 | C16 | C17 | 179.8° | 179.9° |
| C14 | C15 | C16 | H16 | 0.2° | 0.1° |
| H141 | C14 | C15 | C20 | 163.8° | 30.4° |
| H141 | C14 | C15 | C16 | 16.3° | 150.0° |
| H142 | C14 | C15 | C20 | 86.7° | 150.4° |
| H142 | C14 | C15 | C16 | 93.1° | 30.0° |
| C15 | C20 | C19 | H20 | 180.0° | 179.4° |
| C15 | C20 | C19 | C18 | 0.0° | 0.6° |
| C15 | C20 | C19 | CL | 180.0° | 179.6° |
| C20 | C15 | C16 | C17 | 0.0° | 0.4° |
| C20 | C15 | C16 | H16 | 180.0° | 179.7° |
| C16 | C15 | C20 | C19 | 0.0° | 0.7° |
| C16 | C15 | C20 | H20 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | H17 | 179.9° | 179.9° |
| C20 | C19 | C18 | CL | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 0.1° | 0.3° |
| C20 | C19 | C18 | H18 | 179.9° | 179.7° |
| H20 | C20 | C19 | C18 | 179.9° | 180.0° |
| H20 | C20 | C19 | CL | 0.0° | 0.3° |
| C19 | C18 | C17 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| CL | C19 | C18 | C17 | 180.0° | 180.0° |
| CL | C19 | C18 | H18 | 0.1° | 0.1° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | H16 | 179.9° | 179.9° |
| H18 | C18 | C17 | C16 | 179.9° | 179.9° |
| H18 | C18 | C17 | H17 | 0.1° | 0.0° |
| H17 | C17 | C16 | H16 | 0.1° | 0.1° |
