GO2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C1 | sing | 1.76Å | 1.73Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.67Å | Aromatic |
| N2 | C2 | doub | 1.30Å | 1.32Å | |
| N1 | C1 | sing | 1.38Å | 1.34Å | |
| N1 | C2 | sing | 1.38Å | 1.30Å | |
| C1 | N4 | doub | 1.29Å | 1.34Å | Aromatic |
| C3 | C5 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.37Å | 1.33Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| N4 | C4 | sing | 1.35Å | 1.33Å | Aromatic |
| C4 | C8 | doub | 1.41Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.37Å | 1.40Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S1 | C3 | 94.5° | 90.4° |
| S1 | C1 | N1 | 122.7° | 124.8° |
| S1 | C1 | N4 | 109.0° | 110.3° |
| S1 | C3 | C5 | 133.2° | 131.2° |
| S1 | C3 | C4 | 106.5° | 108.4° |
| N2 | C2 | N1 | 121.6° | 120.0° |
| N2 | C2 | N3 | 120.9° | 120.1° |
| C2 | N2 | H6 | 112.0° | 120.0° |
| C1 | N1 | C2 | 125.8° | 120.0° |
| N1 | C1 | N4 | 128.1° | 124.8° |
| C1 | N1 | H5 | 117.1° | 120.0° |
| N1 | C2 | N3 | 117.5° | 120.0° |
| C2 | N1 | H5 | 117.1° | 120.0° |
| C1 | N4 | C4 | 113.5° | 117.9° |
| C5 | C3 | C4 | 119.9° | 120.4° |
| C3 | C5 | C6 | 123.7° | 120.3° |
| C3 | C5 | H1 | 118.2° | 119.9° |
| C3 | C4 | N4 | 116.2° | 112.9° |
| C3 | C4 | C8 | 116.1° | 118.4° |
| C5 | C6 | C7 | 118.5° | 120.0° |
| C6 | C5 | H1 | 118.2° | 119.9° |
| C5 | C6 | H2 | 120.8° | 120.1° |
| C2 | N3 | H7 | 120.0° | 120.0° |
| C2 | N3 | H8 | 120.0° | 120.0° |
| C6 | C7 | C8 | 117.9° | 120.6° |
| C7 | C6 | H2 | 120.7° | 120.0° |
| C6 | C7 | H3 | 121.1° | 119.7° |
| N4 | C4 | C8 | 127.5° | 128.7° |
| C4 | C8 | C7 | 123.6° | 120.4° |
| C4 | C8 | H4 | 118.2° | 119.8° |
| C8 | C7 | H3 | 121.1° | 119.7° |
| C7 | C8 | H4 | 118.2° | 119.8° |
| H7 | N3 | H8 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | N1 | N4 | 174.8° | 179.5° |
| S1 | C1 | N1 | C2 | 179.5° | 4.8° |
| C1 | S1 | C3 | C5 | 177.7° | 179.9° |
| C1 | S1 | C3 | C4 | 4.9° | 0.0° |
| S1 | C1 | N4 | C4 | 3.9° | 0.4° |
| S1 | C1 | N1 | H5 | 0.5° | 175.3° |
| C3 | S1 | C1 | N1 | 179.0° | 179.8° |
| C3 | S1 | C1 | N4 | 5.2° | 0.2° |
| S1 | C3 | C5 | C4 | 172.0° | 179.9° |
| S1 | C3 | C5 | C6 | 177.5° | 180.0° |
| S1 | C3 | C4 | N4 | 3.7° | 0.2° |
| S1 | C3 | C4 | C8 | 179.2° | 179.9° |
| S1 | C3 | C5 | H1 | 2.5° | 0.1° |
| N2 | C2 | N1 | C1 | 162.6° | 5.3° |
| N2 | C2 | N1 | N3 | 178.0° | 179.9° |
| N2 | C2 | N1 | H5 | 17.4° | 174.7° |
| N2 | C2 | N3 | H7 | 178.0° | 175.0° |
| N2 | C2 | N3 | H8 | 2.0° | 5.1° |
| C1 | N1 | C2 | H5 | 180.0° | 180.0° |
| C1 | N1 | C2 | N3 | 19.5° | 174.7° |
| N1 | C1 | N4 | C4 | 179.3° | 180.0° |
| C2 | N1 | C1 | N4 | 5.6° | 174.8° |
| N1 | C2 | N2 | H6 | 177.9° | 180.0° |
| N1 | C2 | N3 | H7 | 0.0° | 4.9° |
| N1 | C2 | N3 | H8 | 180.0° | 174.9° |
| C1 | N4 | C4 | C3 | 0.2° | 0.4° |
| C1 | N4 | C4 | C8 | 174.7° | 179.9° |
| N4 | C1 | N1 | H5 | 174.4° | 5.2° |
| C3 | C5 | C6 | H1 | 180.0° | 179.9° |
| C3 | C5 | C6 | C7 | 1.1° | 0.1° |
| C5 | C3 | C4 | N4 | 177.7° | 179.7° |
| C5 | C3 | C4 | C8 | 6.8° | 0.0° |
| C3 | C5 | C6 | H2 | 178.9° | 179.9° |
| C4 | C3 | C5 | C6 | 5.5° | 0.0° |
| C3 | C4 | N4 | C8 | 174.9° | 179.7° |
| C3 | C4 | C8 | C7 | 4.4° | 0.0° |
| C4 | C3 | C5 | H1 | 174.5° | 180.0° |
| C3 | C4 | C8 | H4 | 175.6° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.5° | 0.2° |
| C5 | C6 | C7 | H3 | 178.5° | 180.0° |
| N3 | C2 | N1 | H5 | 160.5° | 5.3° |
| N3 | C2 | N2 | H6 | 0.0° | 0.1° |
| C2 | N3 | H7 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C4 | 0.3° | 0.1° |
| C6 | C7 | C8 | H3 | 180.0° | 179.8° |
| C7 | C6 | C5 | H1 | 178.9° | 180.0° |
| C6 | C7 | C8 | H4 | 179.7° | 179.9° |
| N4 | C4 | C8 | C7 | 179.3° | 179.7° |
| N4 | C4 | C8 | H4 | 0.7° | 0.3° |
| C4 | C8 | C7 | H4 | 180.0° | 180.0° |
| C4 | C8 | C7 | H3 | 179.7° | 179.9° |
| C8 | C7 | C6 | H2 | 178.5° | 179.9° |
| H1 | C5 | C6 | H2 | 1.2° | 0.0° |
| H2 | C6 | C7 | H3 | 1.5° | 0.0° |
| H3 | C7 | C8 | H4 | 0.3° | 0.1° |
