WCI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C9 | sing | 1.74Å | 1.70Å | |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.34Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.39Å | |
| C5 | C6 | doub | 1.39Å | 1.34Å | Aromatic |
| N2 | C4 | sing | 1.35Å | 1.40Å | |
| C8 | CL1 | sing | 1.74Å | 1.60Å | |
| C8 | C7 | doub | 1.38Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | N1 | sing | 1.46Å | 1.44Å | |
| C4 | O | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| C2 | C | doub | 1.35Å | 1.36Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.34Å | Aromatic |
| C | C1 | sing | 1.40Å | 1.43Å | Aromatic |
| N | C1 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C9 | C10 | 114.7° | 120.0° |
| CL | C9 | C8 | 125.5° | 120.0° |
| C9 | C10 | C5 | 117.1° | 119.9° |
| C10 | C9 | C8 | 119.7° | 120.0° |
| C9 | C10 | H8 | 121.4° | 120.0° |
| C10 | C5 | N2 | 121.8° | 120.1° |
| C10 | C5 | C6 | 121.2° | 119.9° |
| C5 | C10 | H8 | 121.5° | 120.0° |
| C9 | C8 | CL1 | 121.0° | 119.9° |
| C9 | C8 | C7 | 121.6° | 120.1° |
| N2 | C5 | C6 | 116.8° | 120.0° |
| C5 | N2 | C4 | 120.8° | 120.0° |
| C5 | N2 | H2 | 119.6° | 120.0° |
| C5 | C6 | C7 | 120.0° | 119.9° |
| C5 | C6 | H4 | 120.0° | 120.0° |
| N2 | C4 | C3 | 117.7° | 120.0° |
| N2 | C4 | O | 124.8° | 120.0° |
| C4 | N2 | H2 | 119.6° | 120.0° |
| CL1 | C8 | C7 | 117.4° | 120.0° |
| C8 | C7 | C6 | 120.4° | 120.1° |
| C8 | C7 | H1 | 119.8° | 120.0° |
| C6 | C7 | H1 | 119.8° | 120.0° |
| C7 | C6 | H4 | 120.0° | 120.0° |
| C4 | C3 | N1 | 104.5° | 109.5° |
| C3 | C4 | O | 117.5° | 120.0° |
| C4 | C3 | H5 | 110.7° | 109.5° |
| C4 | C3 | H6 | 110.7° | 109.5° |
| C3 | N1 | C2 | 125.5° | 126.1° |
| C3 | N1 | N | 120.9° | 126.1° |
| N1 | C3 | H5 | 110.7° | 109.4° |
| N1 | C3 | H6 | 110.7° | 109.5° |
| N1 | C2 | C | 104.5° | 107.8° |
| C2 | N1 | N | 113.6° | 107.9° |
| N1 | C2 | H7 | 127.8° | 126.1° |
| C2 | C | C1 | 107.3° | 107.9° |
| C | C2 | H7 | 127.7° | 126.1° |
| C2 | C | H9 | 126.4° | 126.0° |
| N1 | N | C1 | 105.4° | 108.3° |
| C | C1 | N | 109.3° | 108.2° |
| C | C1 | H3 | 125.4° | 125.9° |
| C1 | C | H9 | 126.4° | 126.1° |
| N | C1 | H3 | 125.4° | 125.9° |
| H5 | C3 | H6 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C9 | C10 | C8 | 176.8° | 180.0° |
| CL | C9 | C10 | C5 | 176.0° | 179.7° |
| CL | C9 | C8 | CL1 | 4.4° | 0.0° |
| CL | C9 | C8 | C7 | 177.0° | 180.0° |
| CL | C9 | C10 | H8 | 4.0° | 0.1° |
| C9 | C10 | C5 | H8 | 180.0° | 179.8° |
| C9 | C10 | C5 | N2 | 173.9° | 179.7° |
| C9 | C10 | C5 | C6 | 2.4° | 0.2° |
| C10 | C9 | C8 | CL1 | 179.1° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C5 | C10 | C9 | C8 | 0.8° | 0.3° |
| C10 | C5 | N2 | C6 | 176.5° | 180.0° |
| C10 | C5 | N2 | C4 | 139.7° | 144.9° |
| C10 | C5 | C6 | C7 | 2.6° | 0.0° |
| C10 | C5 | N2 | H2 | 40.3° | 35.1° |
| C10 | C5 | C6 | H4 | 177.4° | 180.0° |
| C9 | C8 | CL1 | C7 | 178.7° | 180.0° |
| C9 | C8 | C7 | C6 | 0.4° | 0.2° |
| C9 | C8 | C7 | H1 | 179.6° | 180.0° |
| C8 | C9 | C10 | H8 | 179.2° | 179.9° |
| C5 | N2 | C4 | H2 | 180.0° | 180.0° |
| N2 | C5 | C6 | C7 | 173.9° | 180.0° |
| C5 | N2 | C4 | C3 | 179.6° | 175.4° |
| C5 | N2 | C4 | O | 1.8° | 4.6° |
| N2 | C5 | C6 | H4 | 6.1° | 0.0° |
| N2 | C5 | C10 | H8 | 6.1° | 0.1° |
| C6 | C5 | N2 | C4 | 36.8° | 35.1° |
| C5 | C6 | C7 | C8 | 1.2° | 0.2° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | H1 | 178.8° | 180.0° |
| C6 | C5 | N2 | H2 | 143.2° | 144.9° |
| C6 | C5 | C10 | H8 | 177.6° | 180.0° |
| N2 | C4 | C3 | O | 178.6° | 180.0° |
| N2 | C4 | C3 | N1 | 137.2° | 180.0° |
| N2 | C4 | C3 | H5 | 103.6° | 60.0° |
| N2 | C4 | C3 | H6 | 18.0° | 59.9° |
| CL1 | C8 | C7 | C6 | 179.0° | 179.7° |
| CL1 | C8 | C7 | H1 | 1.0° | 0.0° |
| C8 | C7 | C6 | H1 | 180.0° | 179.7° |
| C8 | C7 | C6 | H4 | 178.8° | 179.8° |
| C4 | C3 | N1 | H5 | 119.2° | 120.0° |
| C4 | C3 | N1 | H6 | 119.2° | 120.1° |
| C4 | C3 | N1 | C2 | 30.2° | 125.3° |
| C4 | C3 | N1 | N | 149.3° | 55.0° |
| C3 | C4 | N2 | H2 | 0.4° | 4.7° |
| C4 | C3 | H5 | H6 | 122.3° | 120.0° |
| N1 | C3 | C4 | O | 44.1° | 0.0° |
| C3 | N1 | C2 | N | 179.5° | 179.8° |
| C3 | N1 | C2 | C | 179.7° | 179.8° |
| C3 | N1 | N | C1 | 179.9° | 180.0° |
| N1 | C3 | H5 | H6 | 122.3° | 119.9° |
| C3 | N1 | C2 | H7 | 0.3° | 0.2° |
| O | C4 | N2 | H2 | 178.2° | 175.4° |
| O | C4 | C3 | H5 | 75.1° | 120.0° |
| O | C4 | C3 | H6 | 163.3° | 120.0° |
| N1 | C2 | C | H7 | 180.0° | 180.0° |
| N1 | C2 | C | C1 | 0.0° | 0.2° |
| C2 | N1 | N | C1 | 0.3° | 0.2° |
| C2 | N1 | C3 | H5 | 149.4° | 114.7° |
| C2 | N1 | C3 | H6 | 89.0° | 5.2° |
| N1 | C2 | C | H9 | 180.0° | 179.9° |
| C | C2 | N1 | N | 0.2° | 0.0° |
| C2 | C | C1 | H9 | 180.0° | 179.8° |
| C2 | C | C1 | N | 0.2° | 0.4° |
| C2 | C | C1 | H3 | 179.7° | 179.9° |
| N1 | N | C1 | C | 0.3° | 0.4° |
| N1 | N | C1 | H3 | 179.7° | 179.9° |
| N | N1 | C3 | H5 | 30.1° | 65.0° |
| N | N1 | C3 | H6 | 91.5° | 175.1° |
| N | N1 | C2 | H7 | 179.8° | 180.0° |
| C | C1 | N | H3 | 180.0° | 179.5° |
| C1 | C | C2 | H7 | 180.0° | 179.8° |
| N | C1 | C | H9 | 179.8° | 179.8° |
| H1 | C7 | C6 | H4 | 1.2° | 0.0° |
| H3 | C1 | C | H9 | 0.3° | 0.2° |
| H7 | C2 | C | H9 | 0.0° | 0.0° |
