Q2G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| O | C6 | doub | 1.22Å | 1.22Å | |
| N1 | C6 | sing | 1.35Å | 1.37Å | |
| C6 | N2 | sing | 1.35Å | 1.37Å | |
| CL | C11 | sing | 1.74Å | 1.74Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C7 | sing | 1.40Å | 1.41Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.4° | 121.8° |
| N | C3 | C2 | 123.5° | 120.9° |
| N | C3 | H11 | 118.3° | 119.6° |
| N | C4 | C5 | 123.2° | 120.6° |
| N | C4 | H2 | 118.4° | 119.7° |
| C3 | C2 | C1 | 119.6° | 119.2° |
| C2 | C3 | H11 | 118.2° | 119.5° |
| C3 | C2 | H12 | 120.2° | 120.4° |
| C4 | C5 | C1 | 118.8° | 119.1° |
| C4 | C5 | N1 | 121.2° | 120.5° |
| C5 | C4 | H2 | 118.4° | 119.7° |
| C2 | C1 | C5 | 117.3° | 118.3° |
| C2 | C1 | C | 120.5° | 120.8° |
| C1 | C2 | H12 | 120.2° | 120.4° |
| C1 | C5 | N1 | 119.9° | 120.5° |
| C5 | C1 | C | 122.0° | 120.8° |
| C5 | N1 | C6 | 121.6° | 120.0° |
| C5 | N1 | H1 | 119.2° | 119.9° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| O | C6 | N1 | 123.3° | 120.0° |
| O | C6 | N2 | 122.7° | 120.0° |
| N1 | C6 | N2 | 114.0° | 120.0° |
| C6 | N1 | H1 | 119.2° | 120.1° |
| C6 | N2 | C7 | 122.8° | 120.0° |
| C6 | N2 | H7 | 118.6° | 120.0° |
| CL | C11 | C12 | 118.7° | 120.0° |
| CL | C11 | C10 | 119.3° | 119.9° |
| C11 | C12 | C7 | 118.8° | 119.9° |
| C12 | C11 | C10 | 122.0° | 120.1° |
| C11 | C12 | H6 | 120.6° | 120.1° |
| C12 | C7 | N2 | 116.8° | 120.0° |
| C12 | C7 | C8 | 120.2° | 119.9° |
| C7 | C12 | H6 | 120.6° | 120.0° |
| N2 | C7 | C8 | 122.2° | 120.1° |
| C7 | N2 | H7 | 118.6° | 120.0° |
| C11 | C10 | C9 | 118.8° | 120.1° |
| C11 | C10 | H4 | 120.6° | 120.0° |
| C7 | C8 | C9 | 119.8° | 120.0° |
| C7 | C8 | H3 | 120.1° | 120.0° |
| C10 | C9 | C8 | 120.4° | 120.1° |
| C9 | C10 | H4 | 120.6° | 119.9° |
| C10 | C9 | H5 | 119.8° | 120.0° |
| C9 | C8 | H3 | 120.1° | 120.0° |
| C8 | C9 | H5 | 119.8° | 119.9° |
| H8 | C | H9 | 109.5° | 109.4° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H11 | 180.0° | 179.4° |
| C3 | N | C4 | C5 | 0.6° | 0.0° |
| N | C3 | C2 | C1 | 0.4° | 0.8° |
| C3 | N | C4 | H2 | 179.4° | 179.8° |
| N | C3 | C2 | H12 | 179.6° | 180.0° |
| C4 | N | C3 | C2 | 0.6° | 0.5° |
| N | C4 | C5 | H2 | 180.0° | 179.8° |
| N | C4 | C5 | C1 | 0.5° | 0.2° |
| N | C4 | C5 | N1 | 179.1° | 179.7° |
| C4 | N | C3 | H11 | 179.4° | 180.0° |
| C3 | C2 | C1 | H12 | 180.0° | 179.2° |
| C3 | C2 | C1 | C5 | 1.5° | 0.5° |
| C3 | C2 | C1 | C | 174.1° | 179.5° |
| C4 | C5 | C1 | C2 | 1.5° | 0.0° |
| C4 | C5 | C1 | N1 | 178.6° | 180.0° |
| C4 | C5 | C1 | C | 174.0° | 180.0° |
| C4 | C5 | N1 | C6 | 71.7° | 24.8° |
| C4 | C5 | N1 | H1 | 108.3° | 155.0° |
| C2 | C1 | C5 | C | 175.6° | 180.0° |
| C2 | C1 | C5 | N1 | 179.9° | 180.0° |
| C2 | C1 | C | H8 | 92.2° | 90.0° |
| C2 | C1 | C | H9 | 147.8° | 30.0° |
| C2 | C1 | C | H10 | 27.8° | 150.0° |
| C1 | C2 | C3 | H11 | 179.6° | 179.8° |
| C1 | C5 | N1 | C6 | 106.9° | 155.3° |
| C1 | C5 | N1 | H1 | 73.1° | 25.0° |
| C1 | C5 | C4 | H2 | 179.5° | 180.0° |
| C5 | C1 | C | H8 | 92.3° | 90.1° |
| C5 | C1 | C | H9 | 27.6° | 150.0° |
| C5 | C1 | C | H10 | 147.7° | 30.0° |
| C5 | C1 | C2 | H12 | 178.5° | 179.8° |
| N1 | C5 | C1 | C | 4.5° | 0.0° |
| C5 | N1 | C6 | O | 0.2° | 5.8° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | N2 | 179.9° | 174.3° |
| N1 | C5 | C4 | H2 | 0.9° | 0.1° |
| C1 | C | H8 | H9 | 120.0° | 119.9° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.1° |
| C | C1 | C2 | H12 | 5.8° | 0.3° |
| O | C6 | N1 | N2 | 179.9° | 179.9° |
| O | C6 | N2 | C7 | 9.6° | 4.8° |
| O | C6 | N1 | H1 | 179.8° | 174.4° |
| O | C6 | N2 | H7 | 170.4° | 175.3° |
| N1 | C6 | N2 | C7 | 170.3° | 175.3° |
| N1 | C6 | N2 | H7 | 9.7° | 4.6° |
| C6 | N2 | C7 | C12 | 84.8° | 35.4° |
| C6 | N2 | C7 | H7 | 180.0° | 179.9° |
| C6 | N2 | C7 | C8 | 84.4° | 144.9° |
| N2 | C6 | N1 | H1 | 0.1° | 5.5° |
| CL | C11 | C12 | C10 | 179.0° | 180.0° |
| CL | C11 | C12 | C7 | 177.7° | 180.0° |
| CL | C11 | C10 | C9 | 179.5° | 180.0° |
| CL | C11 | C10 | H4 | 0.5° | 0.0° |
| CL | C11 | C12 | H6 | 2.3° | 0.1° |
| C11 | C12 | C7 | H6 | 180.0° | 179.9° |
| C11 | C12 | C7 | N2 | 167.0° | 179.7° |
| C11 | C12 | C7 | C8 | 2.5° | 0.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.0° |
| C12 | C11 | C10 | H4 | 179.5° | 180.0° |
| C12 | C7 | N2 | C8 | 169.3° | 179.8° |
| C7 | C12 | C11 | C10 | 1.3° | 0.0° |
| C12 | C7 | C8 | C9 | 1.9° | 0.0° |
| C12 | C7 | C8 | H3 | 178.1° | 180.0° |
| C12 | C7 | N2 | H7 | 95.2° | 144.8° |
| N2 | C7 | C8 | C9 | 167.1° | 179.7° |
| N2 | C7 | C8 | H3 | 13.0° | 0.3° |
| N2 | C7 | C12 | H6 | 13.0° | 0.2° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 1.2° | 0.0° |
| C11 | C10 | C9 | H5 | 178.8° | 180.0° |
| C10 | C11 | C12 | H6 | 178.6° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C8 | C7 | C12 | H6 | 177.5° | 180.0° |
| C8 | C7 | N2 | H7 | 95.6° | 35.0° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C8 | C9 | C10 | H4 | 178.8° | 180.0° |
| H3 | C8 | C9 | H5 | 0.0° | 0.0° |
| H4 | C10 | C9 | H5 | 1.2° | 0.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H11 | C3 | C2 | H12 | 0.4° | 0.5° |
