MYJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| O1 | N1 | sing | 1.22Å | 1.22Å | |
| C7 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.48Å | 1.46Å | |
| N1 | O2 | doub | 1.22Å | 1.22Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C7 | 121.4° | 120.0° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| O1 | N1 | C6 | 118.0° | 119.9° |
| O1 | N1 | O2 | 123.6° | 120.0° |
| C2 | C7 | C6 | 120.7° | 120.1° |
| C7 | C2 | C3 | 117.5° | 119.9° |
| C2 | C7 | H6 | 119.7° | 120.0° |
| C7 | C6 | N1 | 119.4° | 120.0° |
| C7 | C6 | C5 | 121.3° | 120.1° |
| C6 | C7 | H6 | 119.7° | 119.9° |
| C2 | C3 | O3 | 118.6° | 120.0° |
| C2 | C3 | C4 | 121.8° | 119.9° |
| C6 | N1 | O2 | 118.4° | 120.0° |
| N1 | C6 | C5 | 119.2° | 119.9° |
| C6 | C5 | C4 | 118.6° | 120.0° |
| C6 | C5 | H5 | 120.7° | 120.0° |
| O3 | C3 | C4 | 119.6° | 120.1° |
| C3 | O3 | H7 | 109.5° | 114.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.7° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C7 | C3 | 176.9° | 179.7° |
| C1 | C2 | C7 | C6 | 179.5° | 179.8° |
| C1 | C2 | C3 | O3 | 3.1° | 0.1° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C7 | H6 | 0.5° | 0.0° |
| O1 | N1 | C6 | C7 | 16.6° | 0.3° |
| O1 | N1 | C6 | O2 | 179.2° | 179.9° |
| O1 | N1 | C6 | C5 | 163.6° | 180.0° |
| C2 | C7 | C6 | H6 | 180.0° | 179.7° |
| C2 | C7 | C6 | N1 | 179.3° | 179.8° |
| C2 | C7 | C6 | C5 | 0.5° | 0.5° |
| C7 | C2 | C3 | O3 | 180.0° | 179.8° |
| C7 | C2 | C3 | C4 | 2.8° | 0.3° |
| C7 | C2 | C1 | H1 | 91.6° | 90.3° |
| C7 | C2 | C1 | H2 | 148.4° | 29.7° |
| C7 | C2 | C1 | H3 | 28.4° | 149.7° |
| C6 | C7 | C2 | C3 | 2.6° | 0.5° |
| C7 | C6 | N1 | C5 | 179.8° | 179.7° |
| C7 | C6 | N1 | O2 | 164.1° | 179.8° |
| C7 | C6 | C5 | C4 | 1.5° | 0.3° |
| C7 | C6 | C5 | H5 | 178.5° | 179.8° |
| C2 | C3 | O3 | C4 | 177.2° | 179.9° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C3 | C2 | C1 | H1 | 91.6° | 90.0° |
| C3 | C2 | C1 | H2 | 28.4° | 150.0° |
| C3 | C2 | C1 | H3 | 148.4° | 30.0° |
| C2 | C3 | C4 | H4 | 179.1° | 180.0° |
| C3 | C2 | C7 | H6 | 177.4° | 179.7° |
| C2 | C3 | O3 | H7 | 180.0° | 90.1° |
| N1 | C6 | C5 | C4 | 178.8° | 180.0° |
| N1 | C6 | C5 | H5 | 1.3° | 0.1° |
| N1 | C6 | C7 | H6 | 0.7° | 0.0° |
| O2 | N1 | C6 | C5 | 15.7° | 0.1° |
| C6 | C5 | C4 | C3 | 1.2° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 178.8° | 180.0° |
| C5 | C6 | C7 | H6 | 179.5° | 179.7° |
| O3 | C3 | C4 | C5 | 178.1° | 179.9° |
| O3 | C3 | C4 | H4 | 1.9° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 178.7° | 180.0° |
| C4 | C3 | O3 | H7 | 2.8° | 90.0° |
| H1 | C1 | H2 | H3 | 119.9° | 119.9° |
| H4 | C4 | C5 | H5 | 1.3° | 0.0° |
