W6R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.33Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| C8 | S | sing | 1.76Å | 1.69Å | Aromatic |
| C6 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| S | C5 | sing | 1.76Å | 1.69Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.48Å | |
| C4 | N | sing | 1.46Å | 1.46Å | |
| N | C3 | sing | 1.35Å | 1.38Å | |
| O | C3 | doub | 1.21Å | 1.22Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 111.8° | 114.9° |
| C7 | C8 | S | 112.4° | 109.6° |
| C8 | C7 | H1 | 124.1° | 122.6° |
| C7 | C8 | H2 | 123.8° | 125.2° |
| C7 | C6 | C5 | 111.6° | 115.0° |
| C6 | C7 | H1 | 124.1° | 122.6° |
| C7 | C6 | H5 | 124.2° | 122.5° |
| C8 | S | C5 | 91.9° | 91.0° |
| S | C8 | H2 | 123.8° | 125.2° |
| C6 | C5 | S | 112.3° | 109.6° |
| C6 | C5 | C4 | 127.2° | 125.2° |
| C5 | C6 | H5 | 124.2° | 122.5° |
| S | C5 | C4 | 120.5° | 125.2° |
| C5 | C4 | N | 108.3° | 109.5° |
| C5 | C4 | H6 | 109.7° | 109.5° |
| C5 | C4 | H7 | 109.8° | 109.4° |
| C4 | N | C3 | 122.1° | 120.0° |
| N | C4 | H6 | 109.8° | 109.5° |
| N | C4 | H7 | 109.7° | 109.5° |
| C4 | N | H13 | 119.0° | 120.0° |
| N | C3 | O | 121.4° | 120.0° |
| N | C3 | C2 | 116.5° | 120.1° |
| C3 | N | H13 | 119.0° | 120.0° |
| O | C3 | C2 | 122.1° | 120.0° |
| C | C1 | C2 | 109.9° | 109.4° |
| C | C1 | H3 | 109.3° | 109.5° |
| C | C1 | H4 | 109.3° | 109.5° |
| C1 | C | H10 | 109.5° | 109.4° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.4° | 109.5° |
| C3 | C2 | C1 | 109.2° | 109.5° |
| C3 | C2 | H8 | 109.5° | 109.4° |
| C3 | C2 | H9 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C1 | H4 | 109.3° | 109.5° |
| C1 | C2 | H8 | 109.5° | 109.5° |
| C1 | C2 | H9 | 109.6° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.5° | 109.4° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.5° | 109.4° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H1 | 180.0° | 179.7° |
| C7 | C8 | S | H2 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | S | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H5 | 179.9° | 180.0° |
| C6 | C7 | C8 | S | 0.0° | 0.0° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | S | 0.1° | 0.0° |
| C7 | C6 | C5 | C4 | 178.6° | 179.9° |
| C6 | C7 | C8 | H2 | 179.9° | 179.9° |
| C8 | S | C5 | C6 | 0.1° | 0.0° |
| C8 | S | C5 | C4 | 178.7° | 180.0° |
| S | C8 | C7 | H1 | 179.9° | 179.8° |
| C6 | C5 | S | C4 | 178.8° | 180.0° |
| C6 | C5 | C4 | N | 108.5° | 90.0° |
| C5 | C6 | C7 | H1 | 180.0° | 179.8° |
| C6 | C5 | C4 | H6 | 131.7° | 150.0° |
| C6 | C5 | C4 | H7 | 11.3° | 30.0° |
| S | C5 | C4 | N | 70.2° | 90.0° |
| C5 | S | C8 | H2 | 179.9° | 179.9° |
| S | C5 | C6 | H5 | 179.9° | 180.0° |
| S | C5 | C4 | H6 | 49.7° | 30.0° |
| S | C5 | C4 | H7 | 170.0° | 150.0° |
| C5 | C4 | N | H6 | 119.8° | 120.0° |
| C5 | C4 | N | H7 | 119.9° | 120.0° |
| C5 | C4 | N | C3 | 103.5° | 180.0° |
| C4 | C5 | C6 | H5 | 1.4° | 0.0° |
| C5 | C4 | H6 | H7 | 120.5° | 120.0° |
| C5 | C4 | N | H13 | 76.5° | 0.0° |
| C4 | N | C3 | H13 | 180.0° | 179.9° |
| C4 | N | C3 | O | 0.2° | 0.0° |
| C4 | N | C3 | C2 | 179.9° | 180.0° |
| N | C4 | H6 | H7 | 120.5° | 120.1° |
| N | C3 | O | C2 | 179.9° | 180.0° |
| N | C3 | C2 | C1 | 96.4° | 180.0° |
| C3 | N | C4 | H6 | 16.4° | 60.0° |
| C3 | N | C4 | H7 | 136.7° | 60.1° |
| N | C3 | C2 | H8 | 143.7° | 60.0° |
| N | C3 | C2 | H9 | 23.6° | 59.9° |
| O | C3 | C2 | C1 | 83.7° | 0.0° |
| O | C3 | C2 | H8 | 36.3° | 120.0° |
| O | C3 | C2 | H9 | 156.4° | 120.0° |
| O | C3 | N | H13 | 179.8° | 180.0° |
| C | C1 | C2 | C3 | 71.2° | 180.0° |
| C | C1 | C2 | H3 | 120.1° | 120.0° |
| C | C1 | C2 | H4 | 120.1° | 120.0° |
| C | C1 | H3 | H4 | 119.8° | 120.0° |
| C | C1 | C2 | H8 | 168.8° | 60.0° |
| C | C1 | C2 | H9 | 48.7° | 60.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.1° |
| C3 | C2 | C1 | H8 | 119.9° | 120.0° |
| C3 | C2 | C1 | H9 | 119.9° | 120.0° |
| C3 | C2 | C1 | H3 | 168.7° | 60.0° |
| C3 | C2 | C1 | H4 | 48.8° | 60.0° |
| C3 | C2 | H8 | H9 | 120.1° | 120.0° |
| C2 | C3 | N | H13 | 0.1° | 0.1° |
| C2 | C1 | H3 | H4 | 119.8° | 120.0° |
| C1 | C2 | H8 | H9 | 120.2° | 120.1° |
| C2 | C1 | C | H10 | 180.0° | 180.0° |
| C2 | C1 | C | H11 | 60.0° | 60.0° |
| C2 | C1 | C | H12 | 60.0° | 60.0° |
| H1 | C7 | C8 | H2 | 0.1° | 0.4° |
| H1 | C7 | C6 | H5 | 0.0° | 0.2° |
| H3 | C1 | C2 | H8 | 48.8° | 60.0° |
| H3 | C1 | C2 | H9 | 71.3° | 180.0° |
| H3 | C1 | C | H10 | 60.0° | 59.9° |
| H3 | C1 | C | H11 | 60.1° | 179.9° |
| H3 | C1 | C | H12 | 179.9° | 60.0° |
| H4 | C1 | C2 | H8 | 71.1° | 180.0° |
| H4 | C1 | C2 | H9 | 168.8° | 60.0° |
| H4 | C1 | C | H10 | 59.9° | 60.0° |
| H4 | C1 | C | H11 | 180.0° | 60.0° |
| H4 | C1 | C | H12 | 60.1° | 180.0° |
| H6 | C4 | N | H13 | 163.6° | 119.9° |
| H7 | C4 | N | H13 | 43.3° | 120.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
