A1EGD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.40Å | |
| C2 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C5 | doub | 1.40Å | 1.36Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.33Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.32Å | |
| C5 | N2 | sing | 1.35Å | 1.38Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.67Å | Aromatic |
| N2 | C6 | doub | 1.29Å | 1.34Å | Aromatic |
| C6 | N3 | sing | 1.38Å | 1.33Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C8 | 120.0° | 120.0° |
| C1 | C2 | C3 | 121.4° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C8 | C2 | C3 | 118.5° | 120.0° |
| C2 | C8 | C7 | 121.6° | 120.3° |
| C2 | C8 | H9 | 119.2° | 119.9° |
| C2 | C3 | C4 | 117.6° | 120.5° |
| C2 | C3 | H4 | 121.2° | 119.7° |
| C8 | C7 | C5 | 120.9° | 120.5° |
| C8 | C7 | S1 | 130.8° | 131.1° |
| C7 | C8 | H9 | 119.2° | 119.8° |
| C3 | C4 | C5 | 124.3° | 120.3° |
| C3 | C4 | N1 | 118.4° | 119.9° |
| C4 | C3 | H4 | 121.2° | 119.7° |
| C5 | C7 | S1 | 108.3° | 108.4° |
| C7 | C5 | C4 | 117.1° | 118.4° |
| C7 | C5 | N2 | 112.8° | 112.9° |
| C7 | S1 | C6 | 93.1° | 90.4° |
| C5 | C4 | N1 | 117.3° | 119.9° |
| C4 | C5 | N2 | 130.1° | 128.7° |
| C4 | N1 | H5 | 109.5° | 120.0° |
| C4 | N1 | H6 | 109.5° | 120.0° |
| C5 | N2 | C6 | 115.7° | 117.8° |
| S1 | C6 | N2 | 110.0° | 110.3° |
| S1 | C6 | N3 | 121.1° | 124.8° |
| N2 | C6 | N3 | 128.7° | 124.9° |
| C6 | N3 | H7 | 109.5° | 120.0° |
| C6 | N3 | H8 | 109.4° | 120.1° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H5 | N1 | H6 | 109.5° | 120.0° |
| H7 | N3 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C8 | C3 | 178.8° | 179.8° |
| C1 | C2 | C8 | C7 | 179.7° | 179.8° |
| C1 | C2 | C3 | C4 | 179.2° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C3 | H4 | 0.8° | 0.0° |
| C1 | C2 | C8 | H9 | 0.3° | 0.0° |
| C2 | C8 | C7 | H9 | 180.0° | 179.8° |
| C8 | C2 | C3 | C4 | 2.0° | 0.2° |
| C2 | C8 | C7 | C5 | 0.3° | 0.5° |
| C2 | C8 | C7 | S1 | 179.6° | 179.8° |
| C8 | C2 | C1 | H1 | 90.6° | 90.0° |
| C8 | C2 | C1 | H2 | 149.4° | 150.0° |
| C8 | C2 | C1 | H3 | 29.4° | 30.0° |
| C8 | C2 | C3 | H4 | 178.0° | 179.8° |
| C3 | C2 | C8 | C7 | 1.5° | 0.5° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.1° |
| C2 | C3 | C4 | N1 | 179.7° | 180.0° |
| C3 | C2 | C1 | H1 | 90.6° | 89.8° |
| C3 | C2 | C1 | H2 | 29.4° | 30.2° |
| C3 | C2 | C1 | H3 | 149.4° | 150.3° |
| C3 | C2 | C8 | H9 | 178.5° | 179.8° |
| C8 | C7 | C5 | S1 | 179.9° | 179.8° |
| C8 | C7 | C5 | C4 | 1.4° | 0.2° |
| C8 | C7 | C5 | N2 | 179.8° | 179.7° |
| C8 | C7 | S1 | C6 | 179.0° | 179.7° |
| C3 | C4 | C5 | C7 | 0.8° | 0.1° |
| C3 | C4 | C5 | N1 | 179.4° | 180.0° |
| C3 | C4 | C5 | N2 | 179.4° | 180.0° |
| C3 | C4 | N1 | H5 | 180.0° | 0.0° |
| C3 | C4 | N1 | H6 | 60.0° | 180.0° |
| C7 | C5 | C4 | N2 | 178.6° | 179.9° |
| C7 | C5 | C4 | N1 | 178.6° | 180.0° |
| C5 | C7 | S1 | C6 | 1.1° | 0.0° |
| C7 | C5 | N2 | C6 | 1.0° | 0.0° |
| C5 | C7 | C8 | H9 | 179.8° | 179.8° |
| S1 | C7 | C5 | C4 | 178.6° | 180.0° |
| S1 | C7 | C5 | N2 | 0.3° | 0.0° |
| C7 | S1 | C6 | N2 | 1.6° | 0.0° |
| C7 | S1 | C6 | N3 | 176.8° | 180.0° |
| S1 | C7 | C8 | H9 | 0.3° | 0.1° |
| C4 | C5 | N2 | C6 | 179.6° | 179.9° |
| C5 | C4 | C3 | H4 | 179.1° | 180.0° |
| C5 | C4 | N1 | H5 | 0.5° | 180.0° |
| C5 | C4 | N1 | H6 | 119.5° | 0.0° |
| N1 | C4 | C5 | N2 | 0.0° | 0.1° |
| N1 | C4 | C3 | H4 | 0.3° | 0.0° |
| C4 | N1 | H5 | H6 | 120.0° | 180.0° |
| C5 | N2 | C6 | S1 | 1.8° | 0.0° |
| C5 | N2 | C6 | N3 | 176.4° | 180.0° |
| S1 | C6 | N2 | N3 | 174.6° | 180.0° |
| S1 | C6 | N3 | H7 | 0.0° | 180.0° |
| S1 | C6 | N3 | H8 | 120.0° | 0.0° |
| N2 | C6 | N3 | H7 | 174.1° | 0.1° |
| N2 | C6 | N3 | H8 | 54.1° | 180.0° |
| C6 | N3 | H7 | H8 | 120.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
