XM4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C3 | sing | 1.40Å | 1.42Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.21Å | |
| C3 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | CL1 | sing | 1.74Å | 1.75Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 115.7° | 120.0° |
| C1 | C2 | O1 | 121.8° | 120.0° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | N1 | C3 | 127.6° | 120.0° |
| N1 | C2 | O1 | 122.5° | 120.0° |
| C2 | N1 | H4 | 116.2° | 120.0° |
| N1 | C3 | C4 | 120.3° | 120.1° |
| N1 | C3 | C8 | 119.1° | 120.0° |
| C3 | N1 | H4 | 116.2° | 120.0° |
| C3 | C4 | C5 | 120.3° | 119.9° |
| C4 | C3 | C8 | 120.6° | 119.9° |
| C3 | C4 | H5 | 119.8° | 120.0° |
| C4 | C5 | C6 | 119.4° | 120.1° |
| C5 | C4 | H5 | 119.8° | 120.1° |
| C4 | C5 | H6 | 120.3° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.1° |
| C6 | C5 | H6 | 120.3° | 119.9° |
| C5 | C6 | CL1 | 119.2° | 120.0° |
| C6 | C7 | C8 | 120.8° | 120.1° |
| C6 | C7 | H7 | 119.6° | 119.9° |
| C7 | C6 | CL1 | 120.1° | 120.0° |
| C7 | C8 | C9 | 119.9° | 120.1° |
| C7 | C8 | C3 | 118.2° | 119.9° |
| C8 | C7 | H7 | 119.6° | 119.9° |
| C9 | C8 | C3 | 121.9° | 120.0° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C8 | C9 | H8 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.4° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H8 | 109.5° | 109.5° |
| H10 | C9 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | O1 | 179.5° | 180.0° |
| C1 | C2 | N1 | C3 | 161.3° | 174.5° |
| C1 | C2 | N1 | H4 | 18.7° | 5.3° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | N1 | C3 | H4 | 180.0° | 179.7° |
| C2 | N1 | C3 | C4 | 48.9° | 24.8° |
| C2 | N1 | C3 | C8 | 134.0° | 154.6° |
| N1 | C2 | C1 | H2 | 179.5° | 0.0° |
| N1 | C2 | C1 | H3 | 59.5° | 120.0° |
| N1 | C2 | C1 | H1 | 60.4° | 120.0° |
| N1 | C3 | C4 | C8 | 177.0° | 179.4° |
| N1 | C3 | C4 | C5 | 178.5° | 180.0° |
| N1 | C3 | C8 | C7 | 178.2° | 180.0° |
| N1 | C3 | C8 | C9 | 2.1° | 0.3° |
| C3 | N1 | C2 | O1 | 18.2° | 5.5° |
| N1 | C3 | C4 | H5 | 1.5° | 0.4° |
| C3 | C4 | C5 | H5 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C4 | C3 | C8 | C7 | 1.2° | 0.6° |
| C4 | C3 | C8 | C9 | 179.1° | 179.7° |
| C4 | C3 | N1 | H4 | 131.1° | 154.9° |
| C3 | C4 | C5 | H6 | 179.2° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C3 | C8 | 1.5° | 0.6° |
| C4 | C5 | C6 | CL1 | 179.3° | 180.0° |
| C5 | C6 | C7 | CL1 | 179.2° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.1° |
| C6 | C5 | C4 | H5 | 179.2° | 179.9° |
| C5 | C6 | C7 | H7 | 179.6° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.2° | 0.2° |
| C7 | C6 | C5 | H6 | 179.9° | 179.9° |
| C7 | C8 | C9 | C3 | 179.7° | 179.7° |
| C7 | C8 | C9 | H9 | 89.9° | 90.0° |
| C7 | C8 | C9 | H10 | 150.1° | 150.0° |
| C7 | C8 | C9 | H8 | 30.1° | 30.0° |
| C8 | C7 | C6 | CL1 | 179.6° | 180.0° |
| C9 | C8 | C7 | H7 | 0.0° | 0.0° |
| C8 | C9 | H9 | H10 | 120.0° | 120.0° |
| C8 | C9 | H9 | H8 | 120.0° | 120.0° |
| C8 | C9 | H10 | H8 | 120.0° | 120.0° |
| O1 | C2 | N1 | H4 | 161.8° | 174.7° |
| O1 | C2 | C1 | H2 | 0.0° | 180.0° |
| O1 | C2 | C1 | H3 | 120.0° | 60.0° |
| O1 | C2 | C1 | H1 | 120.0° | 60.0° |
| C8 | C3 | N1 | H4 | 46.0° | 25.7° |
| C8 | C3 | C4 | H5 | 178.5° | 179.8° |
| C3 | C8 | C7 | H7 | 179.8° | 179.8° |
| C3 | C8 | C9 | H9 | 89.8° | 89.8° |
| C3 | C8 | C9 | H10 | 30.1° | 30.2° |
| C3 | C8 | C9 | H8 | 150.1° | 150.2° |
| H5 | C4 | C5 | H6 | 0.8° | 0.1° |
| H6 | C5 | C6 | CL1 | 0.7° | 0.0° |
| H7 | C7 | C6 | CL1 | 0.4° | 0.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H9 | C9 | H10 | H8 | 120.0° | 120.0° |
