W6H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C9 | sing | 1.75Å | 1.66Å | Aromatic |
| S | C10 | sing | 1.70Å | 1.68Å | Aromatic |
| C9 | C8 | doub | 1.33Å | 1.36Å | Aromatic |
| C10 | C7 | doub | 1.36Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.44Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.42Å | |
| C6 | C5 | doub | 1.35Å | 1.33Å | |
| C5 | C4 | sing | 1.42Å | 1.50Å | |
| C4 | N | sing | 1.35Å | 1.42Å | |
| C4 | O2 | doub | 1.22Å | 1.21Å | |
| C | N | sing | 1.47Å | 1.48Å | |
| N | C1 | sing | 1.46Å | 1.48Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| O | C2 | doub | 1.21Å | 1.22Å | |
| C2 | O1 | sing | 1.34Å | 1.35Å | |
| O1 | C3 | sing | 1.45Å | 1.40Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | 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 | |
| C10 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | S | C10 | 90.7° | 92.5° |
| S | C9 | C8 | 112.8° | 110.6° |
| S | C9 | H2 | 123.6° | 124.7° |
| S | C10 | C7 | 113.1° | 110.8° |
| S | C10 | H13 | 123.4° | 124.6° |
| C9 | C8 | C7 | 111.8° | 113.1° |
| C9 | C8 | H1 | 124.1° | 123.4° |
| C8 | C9 | H2 | 123.6° | 124.6° |
| C10 | C7 | C8 | 111.5° | 113.0° |
| C10 | C7 | C6 | 124.0° | 123.5° |
| C7 | C10 | H13 | 123.5° | 124.6° |
| C8 | C7 | C6 | 124.4° | 123.5° |
| C7 | C8 | H1 | 124.1° | 123.5° |
| C7 | C6 | C5 | 125.8° | 120.0° |
| C7 | C6 | H6 | 117.1° | 120.0° |
| C6 | C5 | C4 | 119.3° | 120.0° |
| C6 | C5 | H5 | 120.4° | 120.0° |
| C5 | C6 | H6 | 117.1° | 120.0° |
| C5 | C4 | N | 119.8° | 120.0° |
| C5 | C4 | O2 | 121.8° | 120.0° |
| C4 | C5 | H5 | 120.4° | 120.0° |
| N | C4 | O2 | 118.3° | 119.9° |
| C4 | N | C | 119.2° | 120.0° |
| C4 | N | C1 | 115.1° | 120.0° |
| C | N | C1 | 112.6° | 120.0° |
| N | C | H10 | 109.5° | 109.4° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.5° | 109.5° |
| N | C1 | C2 | 113.0° | 109.5° |
| N | C1 | H3 | 108.6° | 109.5° |
| N | C1 | H4 | 108.6° | 109.5° |
| C1 | C2 | O | 126.7° | 120.0° |
| C1 | C2 | O1 | 120.0° | 120.0° |
| C2 | C1 | H3 | 108.6° | 109.4° |
| C2 | C1 | H4 | 108.6° | 109.5° |
| O | C2 | O1 | 113.3° | 120.0° |
| C2 | O1 | C3 | 117.5° | 117.0° |
| O1 | C3 | H7 | 109.5° | 109.4° |
| O1 | C3 | H8 | 109.5° | 109.5° |
| O1 | C3 | H9 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H7 | C3 | H9 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
| 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) |
| S | C9 | C8 | H2 | 180.0° | 179.9° |
| C9 | S | C10 | C7 | 0.4° | 0.3° |
| S | C9 | C8 | C7 | 0.1° | 0.0° |
| S | C9 | C8 | H1 | 179.9° | 180.0° |
| C9 | S | C10 | H13 | 179.6° | 179.8° |
| C10 | S | C9 | C8 | 0.3° | 0.2° |
| S | C10 | C7 | H13 | 180.0° | 179.8° |
| S | C10 | C7 | C8 | 0.5° | 0.4° |
| S | C10 | C7 | C6 | 178.2° | 179.8° |
| C10 | S | C9 | H2 | 179.7° | 179.7° |
| C9 | C8 | C7 | C10 | 0.2° | 0.3° |
| C9 | C8 | C7 | H1 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 178.4° | 180.0° |
| C10 | C7 | C8 | C6 | 178.6° | 179.7° |
| C10 | C7 | C6 | C5 | 168.9° | 0.3° |
| C10 | C7 | C8 | H1 | 179.7° | 179.7° |
| C10 | C7 | C6 | H6 | 11.1° | 179.7° |
| C8 | C7 | C6 | C5 | 9.5° | 180.0° |
| C7 | C8 | C9 | H2 | 179.9° | 179.9° |
| C8 | C7 | C6 | H6 | 170.5° | 0.0° |
| C8 | C7 | C10 | H13 | 179.6° | 179.7° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 178.9° | 180.0° |
| C6 | C7 | C8 | H1 | 1.6° | 0.0° |
| C7 | C6 | C5 | H5 | 1.1° | 0.1° |
| C6 | C7 | C10 | H13 | 1.8° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | N | 27.5° | 179.9° |
| C6 | C5 | C4 | O2 | 154.6° | 0.0° |
| C5 | C4 | N | O2 | 178.0° | 179.9° |
| C5 | C4 | N | C | 27.1° | 0.1° |
| C5 | C4 | N | C1 | 165.4° | 180.0° |
| C4 | C5 | C6 | H6 | 1.1° | 0.0° |
| C4 | N | C | C1 | 139.2° | 179.9° |
| C4 | N | C1 | C2 | 171.3° | 90.0° |
| C4 | N | C1 | H3 | 50.8° | 30.0° |
| C4 | N | C1 | H4 | 68.1° | 150.0° |
| N | C4 | C5 | H5 | 152.5° | 0.0° |
| C4 | N | C | H10 | 180.0° | 90.1° |
| C4 | N | C | H11 | 60.0° | 150.0° |
| C4 | N | C | H12 | 60.0° | 29.9° |
| O2 | C4 | N | C | 150.9° | 180.0° |
| O2 | C4 | N | C1 | 12.6° | 0.0° |
| O2 | C4 | C5 | H5 | 25.4° | 180.0° |
| C | N | C1 | C2 | 47.7° | 90.0° |
| C | N | C1 | H3 | 168.2° | 150.1° |
| C | N | C1 | H4 | 72.9° | 30.0° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| N | C | H10 | H12 | 120.0° | 120.0° |
| N | C | H11 | H12 | 120.0° | 120.1° |
| N | C1 | C2 | H3 | 120.5° | 120.0° |
| N | C1 | C2 | H4 | 120.5° | 120.0° |
| N | C1 | C2 | O | 41.4° | 0.0° |
| N | C1 | C2 | O1 | 139.4° | 180.0° |
| N | C1 | H3 | H4 | 118.4° | 120.1° |
| C1 | N | C | H10 | 40.8° | 90.0° |
| C1 | N | C | H11 | 79.2° | 30.0° |
| C1 | N | C | H12 | 160.8° | 150.0° |
| C1 | C2 | O | O1 | 179.3° | 179.9° |
| C1 | C2 | O1 | C3 | 0.8° | 180.0° |
| C2 | C1 | H3 | H4 | 118.4° | 120.0° |
| O | C2 | O1 | C3 | 178.5° | 0.1° |
| O | C2 | C1 | H3 | 161.9° | 120.0° |
| O | C2 | C1 | H4 | 79.2° | 120.0° |
| O1 | C2 | C1 | H3 | 18.9° | 60.0° |
| O1 | C2 | C1 | H4 | 100.1° | 60.0° |
| C2 | O1 | C3 | H7 | 180.0° | 60.0° |
| C2 | O1 | C3 | H8 | 60.0° | 60.0° |
| C2 | O1 | C3 | H9 | 60.0° | 180.0° |
| O1 | C3 | H7 | H8 | 120.0° | 120.0° |
| O1 | C3 | H7 | H9 | 120.0° | 120.0° |
| O1 | C3 | H8 | H9 | 120.0° | 120.0° |
| H1 | C8 | C9 | H2 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 178.9° | 180.0° |
| H7 | C3 | H8 | H9 | 120.0° | 120.0° |
| H10 | C | H11 | H12 | 120.0° | 119.9° |
