GWP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C4 | C6 | sing | 1.53Å | 1.54Å | |
| N1 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.42Å | Aromatic |
| C3 | N2 | doub | 1.30Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.40Å | Aromatic |
| N2 | C1 | sing | 1.36Å | 1.43Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.50Å | |
| C | O | doub | 1.22Å | 1.26Å | |
| C | N | sing | 1.35Å | 1.39Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 60.9° | 60.0° |
| C5 | C4 | C3 | 121.1° | 117.5° |
| C5 | C4 | C6 | 58.7° | 60.0° |
| C5 | C4 | H2 | 114.3° | 117.5° |
| C4 | C5 | H3 | 119.9° | 117.5° |
| C4 | C5 | H4 | 119.9° | 117.5° |
| C5 | C6 | C4 | 60.4° | 60.0° |
| C6 | C5 | H3 | 119.9° | 117.5° |
| C6 | C5 | H4 | 119.9° | 117.5° |
| C5 | C6 | H5 | 119.9° | 117.5° |
| C5 | C6 | H6 | 119.9° | 117.5° |
| C3 | C4 | C6 | 122.0° | 117.5° |
| C4 | C3 | N1 | 120.5° | 125.5° |
| C4 | C3 | N2 | 129.9° | 125.5° |
| C3 | C4 | H2 | 114.9° | 115.6° |
| C6 | C4 | H2 | 114.2° | 117.5° |
| C4 | C6 | H5 | 119.9° | 117.5° |
| C4 | C6 | H6 | 119.9° | 117.5° |
| C3 | N1 | C2 | 108.5° | 107.8° |
| N1 | C3 | N2 | 109.6° | 109.0° |
| C3 | N1 | H1 | 125.7° | 126.1° |
| N1 | C2 | C1 | 105.7° | 106.9° |
| C2 | N1 | H1 | 125.8° | 126.2° |
| N1 | C2 | H10 | 127.2° | 126.6° |
| C3 | N2 | C1 | 106.4° | 108.8° |
| C2 | C1 | N2 | 109.8° | 107.6° |
| C2 | C1 | C | 125.6° | 126.3° |
| C1 | C2 | H10 | 127.1° | 126.5° |
| N2 | C1 | C | 124.6° | 126.2° |
| C1 | C | O | 122.9° | 120.0° |
| C1 | C | N | 117.6° | 120.0° |
| O | C | N | 119.5° | 120.0° |
| C | N | H7 | 120.0° | 120.0° |
| C | N | H8 | 120.0° | 120.0° |
| H3 | C5 | H4 | 109.4° | 115.6° |
| H5 | C6 | H6 | 109.5° | 115.6° |
| H7 | N | H8 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H3 | 109.7° | 107.5° |
| C4 | C5 | C6 | H4 | 109.7° | 107.5° |
| C5 | C4 | C3 | C6 | 70.3° | 68.6° |
| C5 | C4 | C3 | H2 | 144.2° | 145.8° |
| C5 | C4 | C6 | H2 | 104.8° | 107.5° |
| C5 | C4 | C3 | N1 | 149.3° | 16.4° |
| C5 | C4 | C3 | N2 | 29.8° | 163.7° |
| C4 | C5 | H3 | H4 | 144.3° | 145.7° |
| C4 | C5 | C6 | H5 | 109.6° | 107.5° |
| C4 | C5 | C6 | H6 | 109.6° | 107.5° |
| C6 | C5 | H3 | H4 | 144.2° | 145.7° |
| C5 | C6 | H5 | H6 | 144.5° | 145.7° |
| C3 | C4 | C6 | H2 | 145.7° | 145.0° |
| C4 | C3 | N1 | N2 | 179.3° | 179.9° |
| C4 | C3 | N1 | C2 | 179.1° | 179.9° |
| C4 | C3 | N2 | C1 | 178.5° | 179.9° |
| C4 | C3 | N1 | H1 | 0.9° | 0.2° |
| C3 | C4 | C5 | H3 | 1.3° | 0.0° |
| C3 | C4 | C5 | H4 | 139.3° | 145.0° |
| C3 | C4 | C6 | H5 | 0.1° | 145.0° |
| C3 | C4 | C6 | H6 | 140.9° | 0.0° |
| C6 | C4 | C3 | N1 | 140.4° | 85.0° |
| C6 | C4 | C3 | N2 | 40.5° | 95.1° |
| C4 | C6 | H5 | H6 | 144.5° | 145.6° |
| C3 | N1 | C2 | H1 | 180.0° | 179.7° |
| C3 | N1 | C2 | C1 | 0.4° | 0.0° |
| N1 | C3 | N2 | C1 | 0.7° | 0.0° |
| N1 | C3 | C4 | H2 | 5.1° | 129.3° |
| C3 | N1 | C2 | H10 | 179.6° | 179.9° |
| C2 | N1 | C3 | N2 | 0.2° | 0.0° |
| N1 | C2 | C1 | H10 | 180.0° | 179.9° |
| N1 | C2 | C1 | N2 | 0.8° | 0.0° |
| N1 | C2 | C1 | C | 177.7° | 180.0° |
| C3 | N2 | C1 | C2 | 0.9° | 0.0° |
| C3 | N2 | C1 | C | 177.5° | 180.0° |
| N2 | C3 | N1 | H1 | 179.8° | 179.7° |
| N2 | C3 | C4 | H2 | 174.0° | 50.6° |
| C2 | C1 | N2 | C | 178.5° | 180.0° |
| C2 | C1 | C | O | 0.5° | 0.0° |
| C2 | C1 | C | N | 179.5° | 180.0° |
| C1 | C2 | N1 | H1 | 179.6° | 179.7° |
| N2 | C1 | C | O | 178.7° | 180.0° |
| N2 | C1 | C | N | 1.3° | 0.0° |
| N2 | C1 | C2 | H10 | 179.2° | 179.9° |
| C1 | C | O | N | 180.0° | 180.0° |
| C1 | C | N | H7 | 180.0° | 179.9° |
| C1 | C | N | H8 | 0.0° | 0.0° |
| C | C1 | C2 | H10 | 2.3° | 0.1° |
| O | C | N | H7 | 0.0° | 0.0° |
| O | C | N | H8 | 180.0° | 180.0° |
| C | N | H7 | H8 | 180.0° | 180.0° |
| H1 | N1 | C2 | H10 | 0.4° | 0.2° |
| H2 | C4 | C5 | H3 | 145.7° | 145.1° |
| H2 | C4 | C5 | H4 | 5.1° | 0.0° |
| H2 | C4 | C6 | H5 | 145.6° | 0.0° |
| H2 | C4 | C6 | H6 | 4.8° | 145.0° |
| H3 | C5 | C6 | H5 | 0.2° | 145.1° |
| H3 | C5 | C6 | H6 | 140.7° | 0.0° |
| H4 | C5 | C6 | H5 | 140.7° | 0.1° |
| H4 | C5 | C6 | H6 | 0.2° | 145.0° |
