5G1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C3 | sing | 1.74Å | 1.73Å | |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| N | N1 | sing | 1.37Å | 1.41Å | |
| N | C6 | sing | 1.35Å | 1.33Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.48Å | 1.50Å | |
| C6 | O | doub | 1.22Å | 1.23Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| N1 | H3 | sing | 1.01Å | 1.00Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.5° | 120.1° |
| C2 | C1 | C | 120.2° | 120.3° |
| C1 | C2 | H4 | 120.2° | 119.9° |
| C2 | C1 | H5 | 119.9° | 119.8° |
| C2 | C3 | CL | 118.0° | 120.1° |
| C2 | C3 | C4 | 121.3° | 119.9° |
| C3 | C2 | H4 | 120.2° | 120.0° |
| CL | C3 | C4 | 120.7° | 120.1° |
| C1 | C | C5 | 120.4° | 120.2° |
| C | C1 | H5 | 119.9° | 119.8° |
| C1 | C | H6 | 119.9° | 119.9° |
| N1 | N | C6 | 122.3° | 120.0° |
| N | N1 | H2 | 109.5° | 111.0° |
| N | N1 | H3 | 109.4° | 111.0° |
| N1 | N | H7 | 118.9° | 119.9° |
| N | C6 | C4 | 116.3° | 120.0° |
| N | C6 | O | 122.4° | 120.0° |
| C6 | N | H7 | 118.8° | 120.0° |
| C3 | C4 | C5 | 118.2° | 119.7° |
| C3 | C4 | C6 | 122.4° | 120.2° |
| C | C5 | C4 | 120.5° | 119.9° |
| C | C5 | H1 | 119.8° | 120.0° |
| C5 | C | H6 | 119.8° | 120.0° |
| C5 | C4 | C6 | 119.4° | 120.1° |
| C4 | C5 | H1 | 119.8° | 120.1° |
| C4 | C6 | O | 121.3° | 120.0° |
| H2 | N1 | H3 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | CL | 178.1° | 179.9° |
| C2 | C1 | C | H5 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C | C5 | 0.2° | 0.6° |
| C2 | C1 | C | H6 | 179.8° | 179.9° |
| C2 | C3 | CL | C4 | 178.6° | 180.0° |
| C3 | C2 | C1 | C | 0.2° | 0.3° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | C6 | 180.0° | 179.7° |
| C3 | C2 | C1 | H5 | 179.8° | 180.0° |
| CL | C3 | C4 | C5 | 178.1° | 180.0° |
| CL | C3 | C4 | C6 | 1.4° | 0.2° |
| CL | C3 | C2 | H4 | 1.9° | 0.3° |
| C1 | C | C5 | H6 | 180.0° | 179.5° |
| C1 | C | C5 | C4 | 0.2° | 0.5° |
| C1 | C | C5 | H1 | 179.8° | 179.4° |
| C | C1 | C2 | H4 | 179.8° | 180.0° |
| N1 | N | C6 | H7 | 180.0° | 180.0° |
| N1 | N | C6 | C4 | 175.2° | 180.0° |
| N1 | N | C6 | O | 4.2° | 0.0° |
| N | N1 | H2 | H3 | 120.0° | 124.0° |
| N | C6 | C4 | C3 | 81.9° | 179.7° |
| N | C6 | C4 | C5 | 97.6° | 0.0° |
| N | C6 | C4 | O | 179.4° | 180.0° |
| C6 | N | N1 | H2 | 180.0° | 56.0° |
| C6 | N | N1 | H3 | 60.0° | 180.0° |
| C3 | C4 | C5 | C | 0.1° | 0.2° |
| C3 | C4 | C5 | C6 | 179.5° | 179.7° |
| C3 | C4 | C6 | O | 97.5° | 0.3° |
| C3 | C4 | C5 | H1 | 179.9° | 179.7° |
| C4 | C3 | C2 | H4 | 179.5° | 179.7° |
| C | C5 | C4 | H1 | 180.0° | 180.0° |
| C | C5 | C4 | C6 | 179.6° | 180.0° |
| C5 | C | C1 | H5 | 179.8° | 179.8° |
| C5 | C4 | C6 | O | 83.0° | 180.0° |
| C4 | C5 | C | H6 | 179.8° | 180.0° |
| C6 | C4 | C5 | H1 | 0.4° | 0.0° |
| C4 | C6 | N | H7 | 4.8° | 0.1° |
| O | C6 | N | H7 | 175.8° | 179.9° |
| H1 | C5 | C | H6 | 0.2° | 0.0° |
| H2 | N1 | N | H7 | 0.0° | 124.0° |
| H3 | N1 | N | H7 | 120.0° | 0.0° |
| H4 | C2 | C1 | H5 | 0.2° | 0.4° |
| H5 | C1 | C | H6 | 0.2° | 0.3° |
