W5C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | O | doub | 1.21Å | 1.21Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | S | sing | 1.81Å | 1.83Å | |
| N1 | N2 | sing | 1.29Å | 1.33Å | Aromatic |
| N1 | C1 | doub | 1.30Å | 1.36Å | Aromatic |
| N2 | C2 | doub | 1.31Å | 1.35Å | Aromatic |
| C1 | N | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.69Å | |
| N | C | sing | 1.46Å | 1.45Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 119.8° | 120.4° |
| C8 | C9 | C10 | 120.2° | 120.2° |
| C9 | C8 | H2 | 120.1° | 119.8° |
| C8 | C9 | H3 | 119.9° | 119.9° |
| C8 | C7 | C6 | 120.3° | 120.2° |
| C8 | C7 | H1 | 119.9° | 119.9° |
| C7 | C8 | H2 | 120.1° | 119.8° |
| C9 | C10 | C5 | 119.4° | 119.8° |
| C10 | C9 | H3 | 119.9° | 119.9° |
| C9 | C10 | H8 | 120.3° | 120.1° |
| C7 | C6 | C5 | 119.4° | 119.8° |
| C6 | C7 | H1 | 119.8° | 119.9° |
| C7 | C6 | H5 | 120.3° | 120.1° |
| C10 | C5 | C6 | 120.9° | 119.6° |
| C10 | C5 | C4 | 118.8° | 120.2° |
| C5 | C10 | H8 | 120.3° | 120.1° |
| C6 | C5 | C4 | 120.2° | 120.2° |
| C5 | C6 | H5 | 120.3° | 120.1° |
| C5 | C4 | O | 120.4° | 120.0° |
| C5 | C4 | C3 | 117.5° | 120.0° |
| O | C4 | C3 | 122.2° | 120.0° |
| C4 | C3 | S | 110.5° | 109.4° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H7 | 109.2° | 109.5° |
| C3 | S | C2 | 102.3° | 100.0° |
| S | C3 | H6 | 109.2° | 109.5° |
| S | C3 | H7 | 109.2° | 109.5° |
| N2 | N1 | C1 | 109.5° | 110.0° |
| N1 | N2 | C2 | 108.3° | 109.9° |
| N1 | C1 | N | 107.6° | 107.4° |
| N1 | C1 | H4 | 126.2° | 126.3° |
| N2 | C2 | N | 109.1° | 107.0° |
| N2 | C2 | S | 127.2° | 126.5° |
| C1 | N | C2 | 105.5° | 105.7° |
| C1 | N | C | 127.9° | 127.2° |
| N | C1 | H4 | 126.2° | 126.3° |
| N | C2 | S | 123.7° | 126.5° |
| C2 | N | C | 126.6° | 127.1° |
| N | C | H9 | 109.5° | 109.5° |
| N | C | H10 | 109.5° | 109.5° |
| N | C | H11 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | H3 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C8 | C9 | C10 | C5 | 0.1° | 0.3° |
| C9 | C8 | C7 | H1 | 179.9° | 179.7° |
| C8 | C9 | C10 | H8 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C6 | H1 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 0.2° | 0.3° |
| C7 | C8 | C9 | H3 | 179.9° | 180.0° |
| C8 | C7 | C6 | H5 | 179.8° | 179.7° |
| C9 | C10 | C5 | H8 | 180.0° | 179.7° |
| C9 | C10 | C5 | C6 | 0.4° | 0.6° |
| C9 | C10 | C5 | C4 | 178.6° | 180.0° |
| C10 | C9 | C8 | H2 | 179.9° | 180.0° |
| C7 | C6 | C5 | C10 | 0.5° | 0.6° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 178.6° | 180.0° |
| C6 | C7 | C8 | H2 | 179.9° | 180.0° |
| C10 | C5 | C6 | C4 | 179.0° | 179.4° |
| C10 | C5 | C4 | O | 162.5° | 179.4° |
| C10 | C5 | C4 | C3 | 17.9° | 0.6° |
| C5 | C10 | C9 | H3 | 179.9° | 179.7° |
| C10 | C5 | C6 | H5 | 179.5° | 179.4° |
| C6 | C5 | C4 | O | 18.4° | 0.0° |
| C6 | C5 | C4 | C3 | 161.1° | 180.0° |
| C5 | C6 | C7 | H1 | 179.8° | 180.0° |
| C6 | C5 | C10 | H8 | 179.6° | 179.7° |
| C5 | C4 | O | C3 | 179.5° | 180.0° |
| C5 | C4 | C3 | S | 111.2° | 180.0° |
| C4 | C5 | C6 | H5 | 1.5° | 0.0° |
| C5 | C4 | C3 | H6 | 9.0° | 60.0° |
| C5 | C4 | C3 | H7 | 128.7° | 60.0° |
| C4 | C5 | C10 | H8 | 1.4° | 0.3° |
| O | C4 | C3 | S | 68.3° | 0.0° |
| O | C4 | C3 | H6 | 171.5° | 120.0° |
| O | C4 | C3 | H7 | 51.8° | 120.0° |
| C4 | C3 | S | H6 | 120.2° | 120.0° |
| C4 | C3 | S | H7 | 120.2° | 119.9° |
| C4 | C3 | S | C2 | 45.5° | 180.0° |
| C4 | C3 | H6 | H7 | 119.5° | 120.0° |
| C3 | S | C2 | N2 | 94.6° | 0.0° |
| C3 | S | C2 | N | 84.9° | 180.0° |
| S | C3 | H6 | H7 | 119.5° | 120.0° |
| N2 | N1 | C1 | N | 0.1° | 0.0° |
| N1 | N2 | C2 | N | 0.4° | 0.0° |
| N1 | N2 | C2 | S | 179.2° | 180.0° |
| N2 | N1 | C1 | H4 | 179.8° | 180.0° |
| C1 | N1 | N2 | C2 | 0.3° | 0.0° |
| N1 | C1 | N | H4 | 180.0° | 180.0° |
| N1 | C1 | N | C2 | 0.1° | 0.0° |
| N1 | C1 | N | C | 179.7° | 180.0° |
| N2 | C2 | N | C1 | 0.3° | 0.0° |
| N2 | C2 | N | S | 179.6° | 179.9° |
| N2 | C2 | N | C | 179.9° | 179.9° |
| C1 | N | C2 | C | 179.6° | 180.0° |
| C1 | N | C2 | S | 179.3° | 180.0° |
| C1 | N | C | H9 | 180.0° | 90.0° |
| C1 | N | C | H10 | 60.0° | 150.0° |
| C1 | N | C | H11 | 60.0° | 30.0° |
| C2 | N | C1 | H4 | 179.9° | 180.0° |
| C2 | N | C | H9 | 0.4° | 90.0° |
| C2 | N | C | H10 | 119.6° | 30.0° |
| C2 | N | C | H11 | 120.4° | 150.0° |
| S | C2 | N | C | 0.3° | 0.0° |
| C2 | S | C3 | H6 | 74.7° | 60.0° |
| C2 | S | C3 | H7 | 165.6° | 60.0° |
| C | N | C1 | H4 | 0.3° | 0.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| N | C | H9 | H11 | 120.0° | 120.1° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| H1 | C7 | C8 | H2 | 0.1° | 0.3° |
| H1 | C7 | C6 | H5 | 0.2° | 0.0° |
| H2 | C8 | C9 | H3 | 0.1° | 0.0° |
| H3 | C9 | C10 | H8 | 0.1° | 0.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
