WC2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C6 | sing | 1.74Å | 1.71Å | |
| N1 | C6 | doub | 1.33Å | 1.30Å | Aromatic |
| N1 | C7 | sing | 1.32Å | 1.31Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | O | sing | 1.43Å | 1.40Å | |
| C7 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| O | C | sing | 1.43Å | 1.40Å | |
| N2 | C4 | sing | 1.33Å | 1.37Å | Aromatic |
| C4 | N | sing | 1.39Å | 1.39Å | |
| C3 | N | sing | 1.46Å | 1.49Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C6 | N1 | 112.9° | 120.4° |
| CL | C6 | C5 | 121.1° | 120.5° |
| C6 | N1 | C7 | 112.8° | 121.0° |
| N1 | C6 | C5 | 126.0° | 119.1° |
| N1 | C7 | N2 | 130.0° | 121.8° |
| N1 | C7 | H1 | 115.0° | 119.0° |
| C6 | C5 | C4 | 116.8° | 118.4° |
| C6 | C5 | H4 | 121.6° | 120.8° |
| C2 | C1 | O | 105.0° | 109.5° |
| C1 | C2 | C3 | 112.3° | 109.5° |
| C2 | C1 | H2 | 110.6° | 109.5° |
| C2 | C1 | H3 | 110.6° | 109.4° |
| C1 | C2 | H7 | 108.8° | 109.5° |
| C1 | C2 | H8 | 108.8° | 109.5° |
| C1 | O | C | 114.4° | 114.0° |
| O | C1 | H2 | 110.6° | 109.5° |
| O | C1 | H3 | 110.6° | 109.5° |
| C7 | N2 | C4 | 116.8° | 120.7° |
| N2 | C7 | H1 | 115.0° | 119.1° |
| C2 | C3 | N | 109.4° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C3 | C2 | H7 | 108.7° | 109.5° |
| C3 | C2 | H8 | 108.8° | 109.5° |
| C5 | C4 | N2 | 117.6° | 119.0° |
| C5 | C4 | N | 124.3° | 120.5° |
| C4 | C5 | H4 | 121.6° | 120.9° |
| O | C | H10 | 109.5° | 109.5° |
| O | C | H11 | 109.5° | 109.4° |
| O | C | H12 | 109.5° | 109.5° |
| N2 | C4 | N | 117.8° | 120.5° |
| C4 | N | C3 | 122.1° | 120.0° |
| C4 | N | H9 | 106.2° | 120.0° |
| N | C3 | H5 | 109.5° | 109.4° |
| N | C3 | H6 | 109.5° | 109.5° |
| C3 | N | H9 | 106.3° | 120.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.4° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C6 | N1 | C5 | 176.9° | 180.0° |
| CL | C6 | N1 | C7 | 175.5° | 180.0° |
| CL | C6 | C5 | C4 | 174.0° | 180.0° |
| CL | C6 | C5 | H4 | 6.0° | 0.0° |
| C6 | N1 | C7 | N2 | 1.3° | 0.0° |
| N1 | C6 | C5 | C4 | 2.7° | 0.0° |
| C6 | N1 | C7 | H1 | 178.7° | 179.9° |
| N1 | C6 | C5 | H4 | 177.3° | 180.0° |
| C7 | N1 | C6 | C5 | 1.4° | 0.0° |
| N1 | C7 | N2 | H1 | 180.0° | 179.9° |
| N1 | C7 | N2 | C4 | 2.3° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | N2 | 1.5° | 0.0° |
| C6 | C5 | C4 | N | 174.4° | 180.0° |
| C2 | C1 | O | H2 | 119.3° | 120.0° |
| C2 | C1 | O | H3 | 119.3° | 120.0° |
| C1 | C2 | C3 | H7 | 120.4° | 120.0° |
| C1 | C2 | C3 | H8 | 120.4° | 120.0° |
| C2 | C1 | O | C | 145.9° | 180.0° |
| C1 | C2 | C3 | N | 166.0° | 180.0° |
| C2 | C1 | H2 | H3 | 122.1° | 120.0° |
| C1 | C2 | C3 | H5 | 46.0° | 60.0° |
| C1 | C2 | C3 | H6 | 74.0° | 60.0° |
| C1 | C2 | H7 | H8 | 118.7° | 120.0° |
| O | C1 | C2 | C3 | 40.9° | 180.0° |
| O | C1 | H2 | H3 | 122.0° | 120.1° |
| O | C1 | C2 | H7 | 161.3° | 60.0° |
| O | C1 | C2 | H8 | 79.5° | 60.0° |
| C1 | O | C | H10 | 180.0° | 180.0° |
| C1 | O | C | H11 | 60.0° | 60.0° |
| C1 | O | C | H12 | 60.0° | 60.0° |
| C7 | N2 | C4 | C5 | 0.7° | 0.0° |
| C7 | N2 | C4 | N | 172.7° | 180.0° |
| C2 | C3 | N | C4 | 71.0° | 180.0° |
| C2 | C3 | N | H5 | 120.0° | 120.0° |
| C2 | C3 | N | H6 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2 | 160.2° | 60.0° |
| C3 | C2 | C1 | H3 | 78.4° | 60.0° |
| C2 | C3 | H5 | H6 | 120.1° | 120.0° |
| C3 | C2 | H7 | H8 | 118.7° | 120.0° |
| C2 | C3 | N | H9 | 50.7° | 0.0° |
| C5 | C4 | N2 | N | 173.4° | 180.0° |
| C5 | C4 | N | C3 | 13.8° | 0.0° |
| C5 | C4 | N | H9 | 135.5° | 180.0° |
| C | O | C1 | H2 | 94.8° | 60.0° |
| C | O | C1 | H3 | 26.6° | 60.0° |
| O | C | H10 | H11 | 120.0° | 119.9° |
| O | C | H10 | H12 | 120.0° | 120.0° |
| O | C | H11 | H12 | 120.0° | 120.0° |
| N2 | C4 | N | C3 | 159.1° | 180.0° |
| C4 | N2 | C7 | H1 | 177.7° | 179.9° |
| N2 | C4 | C5 | H4 | 178.5° | 180.0° |
| N2 | C4 | N | H9 | 37.4° | 0.0° |
| C4 | N | C3 | H9 | 121.7° | 180.0° |
| N | C4 | C5 | H4 | 5.6° | 0.0° |
| C4 | N | C3 | H5 | 49.0° | 60.0° |
| C4 | N | C3 | H6 | 169.0° | 60.0° |
| N | C3 | H5 | H6 | 120.0° | 120.0° |
| N | C3 | C2 | H7 | 73.6° | 60.0° |
| N | C3 | C2 | H8 | 45.6° | 60.0° |
| H2 | C1 | C2 | H7 | 79.4° | 60.0° |
| H2 | C1 | C2 | H8 | 39.8° | 180.0° |
| H3 | C1 | C2 | H7 | 42.0° | 180.0° |
| H3 | C1 | C2 | H8 | 161.2° | 60.0° |
| H5 | C3 | C2 | H7 | 166.4° | 180.0° |
| H5 | C3 | C2 | H8 | 74.4° | 60.0° |
| H5 | C3 | N | H9 | 170.7° | 120.0° |
| H6 | C3 | C2 | H7 | 46.4° | 60.0° |
| H6 | C3 | C2 | H8 | 165.5° | 180.0° |
| H6 | C3 | N | H9 | 69.2° | 120.0° |
| H10 | C | H11 | H12 | 120.0° | 120.1° |
