GWG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C2 | doub | 1.22Å | 1.23Å | |
| N1 | N | sing | 1.28Å | 1.38Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.37Å | Aromatic |
| C | N | sing | 1.47Å | 1.45Å | |
| C2 | C1 | sing | 1.47Å | 1.48Å | |
| C2 | N2 | sing | 1.35Å | 1.36Å | |
| N | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.47Å | 1.43Å | Aromatic |
| C8 | C3 | doub | 1.41Å | 1.45Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C2 | C1 | 119.9° | 120.0° |
| O | C2 | N2 | 119.3° | 120.0° |
| N | N1 | C1 | 107.2° | 112.0° |
| N1 | N | C | 122.1° | 124.3° |
| N1 | N | C8 | 111.2° | 111.3° |
| N1 | C1 | C2 | 121.3° | 126.9° |
| N1 | C1 | C3 | 110.0° | 106.3° |
| C | N | C8 | 126.7° | 124.4° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.4° |
| N | C | H9 | 109.5° | 109.5° |
| C1 | C2 | N2 | 120.9° | 120.0° |
| C2 | C1 | C3 | 128.3° | 126.8° |
| C2 | N2 | H5 | 120.0° | 120.0° |
| C2 | N2 | H6 | 120.0° | 120.0° |
| N | C8 | C3 | 106.4° | 106.0° |
| N | C8 | C7 | 132.0° | 134.8° |
| C1 | C3 | C8 | 105.2° | 104.4° |
| C1 | C3 | C4 | 135.2° | 135.6° |
| C3 | C8 | C7 | 121.5° | 119.2° |
| C8 | C3 | C4 | 119.5° | 120.0° |
| C8 | C7 | C6 | 117.0° | 119.8° |
| C8 | C7 | H4 | 121.5° | 120.1° |
| C3 | C4 | C5 | 118.4° | 119.5° |
| C3 | C4 | H1 | 120.8° | 120.2° |
| C7 | C6 | C5 | 122.3° | 120.9° |
| C7 | C6 | H3 | 118.8° | 119.6° |
| C6 | C7 | H4 | 121.5° | 120.2° |
| C4 | C5 | C6 | 121.2° | 120.5° |
| C5 | C4 | H1 | 120.8° | 120.2° |
| C4 | C5 | H2 | 119.4° | 119.7° |
| C6 | C5 | H2 | 119.4° | 119.7° |
| C5 | C6 | H3 | 118.9° | 119.5° |
| H5 | N2 | H6 | 120.0° | 120.0° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C2 | C1 | N1 | 13.0° | 179.9° |
| O | C2 | C1 | N2 | 179.8° | 179.9° |
| O | C2 | C1 | C3 | 174.7° | 0.1° |
| O | C2 | N2 | H5 | 0.0° | 0.1° |
| O | C2 | N2 | H6 | 180.0° | 180.0° |
| N1 | N | C | C8 | 179.8° | 180.0° |
| N | N1 | C1 | C2 | 172.4° | 180.0° |
| N | N1 | C1 | C3 | 1.2° | 0.0° |
| N1 | N | C8 | C3 | 0.4° | 0.0° |
| N1 | N | C8 | C7 | 176.8° | 180.0° |
| N1 | N | C | H7 | 0.0° | 90.0° |
| N1 | N | C | H8 | 120.0° | 150.0° |
| N1 | N | C | H9 | 120.0° | 30.0° |
| C1 | N1 | N | C | 178.8° | 180.0° |
| N1 | C1 | C2 | C3 | 172.3° | 180.0° |
| N1 | C1 | C2 | N2 | 166.8° | 0.0° |
| C1 | N1 | N | C8 | 1.0° | 0.0° |
| N1 | C1 | C3 | C8 | 0.9° | 0.0° |
| N1 | C1 | C3 | C4 | 175.7° | 180.0° |
| C | N | C8 | C3 | 179.4° | 180.0° |
| C | N | C8 | C7 | 3.3° | 0.0° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | C3 | C8 | 172.1° | 180.0° |
| C2 | C1 | C3 | C4 | 11.3° | 0.0° |
| C1 | C2 | N2 | H5 | 179.8° | 180.0° |
| C1 | C2 | N2 | H6 | 0.2° | 0.1° |
| N2 | C2 | C1 | C3 | 5.5° | 180.0° |
| C2 | N2 | H5 | H6 | 180.0° | 179.9° |
| N | C8 | C3 | C1 | 0.3° | 0.0° |
| N | C8 | C3 | C7 | 177.6° | 180.0° |
| N | C8 | C3 | C4 | 177.0° | 180.0° |
| N | C8 | C7 | C6 | 175.6° | 180.0° |
| N | C8 | C7 | H4 | 4.5° | 0.0° |
| C8 | N | C | H7 | 179.8° | 90.0° |
| C8 | N | C | H8 | 59.8° | 30.0° |
| C8 | N | C | H9 | 60.2° | 150.0° |
| C1 | C3 | C8 | C4 | 177.3° | 180.0° |
| C1 | C3 | C8 | C7 | 177.9° | 180.0° |
| C1 | C3 | C4 | C5 | 175.8° | 180.0° |
| C1 | C3 | C4 | H1 | 4.2° | 0.0° |
| C3 | C8 | C7 | C6 | 1.4° | 0.0° |
| C8 | C3 | C4 | C5 | 0.5° | 0.0° |
| C8 | C3 | C4 | H1 | 179.5° | 180.0° |
| C3 | C8 | C7 | H4 | 178.6° | 180.0° |
| C7 | C8 | C3 | C4 | 0.6° | 0.0° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 1.0° | 0.0° |
| C8 | C7 | C6 | H3 | 179.0° | 179.9° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | H2 | 179.2° | 179.9° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | H2 | 179.9° | 179.9° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.2° | 180.0° |
| C5 | C6 | C7 | H4 | 178.9° | 180.0° |
| H1 | C4 | C5 | H2 | 0.8° | 0.1° |
| H2 | C5 | C6 | H3 | 0.0° | 0.0° |
| H3 | C6 | C7 | H4 | 1.1° | 0.1° |
| H7 | C | H8 | H9 | 119.9° | 120.0° |
