D4G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | N_1 | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N_1 | C1 | sing | 1.32Å | 1.37Å | Aromatic |
| C1 | C5 | doub | 1.38Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | S_1 | sing | 1.76Å | 1.74Å | |
| S_1 | S_2 | sing | 2.06Å | 2.07Å | |
| S_2 | C6 | sing | 1.76Å | 1.75Å | |
| C6 | C7 | sing | 1.40Å | 1.44Å | Aromatic |
| C6 | C10 | doub | 1.40Å | 1.44Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | N_2 | sing | 1.32Å | 1.37Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N_2 | C9 | doub | 1.32Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 117.6° | 119.0° |
| C2 | C3 | H3 | 121.2° | 120.5° |
| C3 | C2 | N_1 | 119.4° | 120.9° |
| C3 | C2 | H2 | 120.3° | 119.5° |
| C4 | C3 | H3 | 121.2° | 120.5° |
| C3 | C4 | C5 | 122.0° | 118.2° |
| C3 | C4 | S_1 | 119.0° | 120.9° |
| N_1 | C2 | H2 | 120.3° | 119.6° |
| C2 | N_1 | C1 | 124.9° | 122.0° |
| N_1 | C1 | C5 | 118.8° | 120.8° |
| N_1 | C1 | H1 | 120.6° | 119.6° |
| C5 | C1 | H1 | 120.6° | 119.6° |
| C1 | C5 | C4 | 117.2° | 119.1° |
| C1 | C5 | H5 | 121.4° | 120.5° |
| C4 | C5 | H5 | 121.4° | 120.4° |
| C5 | C4 | S_1 | 119.0° | 120.9° |
| C4 | S_1 | S_2 | 103.2° | 100.0° |
| S_1 | S_2 | C6 | 109.1° | 100.0° |
| S_2 | C6 | C7 | 121.5° | 120.9° |
| S_2 | C6 | C10 | 117.0° | 120.9° |
| C7 | C6 | C10 | 121.5° | 118.2° |
| C6 | C7 | C8 | 117.6° | 119.1° |
| C6 | C7 | H7 | 121.2° | 120.4° |
| C6 | C10 | C9 | 117.7° | 119.0° |
| C6 | C10 | H10 | 121.2° | 120.5° |
| C8 | C7 | H7 | 121.2° | 120.5° |
| C7 | C8 | N_2 | 118.8° | 120.8° |
| C7 | C8 | H8 | 120.6° | 119.6° |
| N_2 | C8 | H8 | 120.6° | 119.6° |
| C8 | N_2 | C9 | 125.4° | 122.0° |
| N_2 | C9 | C10 | 118.9° | 120.9° |
| N_2 | C9 | H9 | 120.5° | 119.6° |
| C10 | C9 | H9 | 120.6° | 119.5° |
| C9 | C10 | H10 | 121.1° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | N_1 | H2 | 180.0° | 180.0° |
| C3 | C2 | N_1 | C1 | 0.0° | 0.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | S_1 | 179.4° | 180.0° |
| C4 | C3 | C2 | N_1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | C1 | 0.0° | 0.4° |
| C3 | C4 | C5 | S_1 | 179.5° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | S_1 | S_2 | 25.9° | 180.0° |
| H3 | C3 | C2 | N_1 | 179.9° | 180.0° |
| H3 | C3 | C2 | H2 | 0.1° | 0.0° |
| H3 | C3 | C4 | C5 | 179.9° | 179.8° |
| H3 | C3 | C4 | S_1 | 0.6° | 0.0° |
| C2 | N_1 | C1 | C5 | 0.1° | 0.2° |
| C2 | N_1 | C1 | H1 | 179.9° | 179.9° |
| H2 | C2 | N_1 | C1 | 180.0° | 180.0° |
| N_1 | C1 | C5 | H1 | 180.0° | 179.9° |
| N_1 | C1 | C5 | C4 | 0.1° | 0.4° |
| N_1 | C1 | C5 | H5 | 179.9° | 180.0° |
| C1 | C5 | C4 | H5 | 180.0° | 179.6° |
| C1 | C5 | C4 | S_1 | 179.5° | 179.8° |
| H1 | C1 | C5 | C4 | 179.9° | 179.7° |
| H1 | C1 | C5 | H5 | 0.1° | 0.1° |
| C5 | C4 | S_1 | S_2 | 153.7° | 0.3° |
| H5 | C5 | C4 | S_1 | 0.5° | 0.2° |
| C4 | S_1 | S_2 | C6 | 83.4° | 85.0° |
| S_1 | S_2 | C6 | C7 | 44.4° | 0.3° |
| S_1 | S_2 | C6 | C10 | 135.5° | 180.0° |
| S_2 | C6 | C7 | C10 | 179.9° | 179.8° |
| S_2 | C6 | C7 | C8 | 179.8° | 179.8° |
| S_2 | C6 | C7 | H7 | 0.2° | 0.2° |
| S_2 | C6 | C10 | C9 | 179.8° | 180.0° |
| S_2 | C6 | C10 | H10 | 0.2° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.6° |
| C6 | C7 | C8 | N_2 | 0.0° | 0.4° |
| C6 | C7 | C8 | H8 | 180.0° | 179.7° |
| C7 | C6 | C10 | C9 | 0.0° | 0.2° |
| C7 | C6 | C10 | H10 | 179.9° | 179.8° |
| C10 | C6 | C7 | C8 | 0.1° | 0.4° |
| C10 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C10 | C9 | N_2 | 0.1° | 0.0° |
| C6 | C10 | C9 | H10 | 180.0° | 180.0° |
| C6 | C10 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | N_2 | H8 | 180.0° | 179.9° |
| C7 | C8 | N_2 | C9 | 0.2° | 0.2° |
| H7 | C7 | C8 | N_2 | 180.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.1° |
| C8 | N_2 | C9 | C10 | 0.2° | 0.0° |
| C8 | N_2 | C9 | H9 | 179.8° | 180.0° |
| H8 | C8 | N_2 | C9 | 179.8° | 179.9° |
| N_2 | C9 | C10 | H9 | 180.0° | 180.0° |
| N_2 | C9 | C10 | H10 | 179.9° | 180.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.0° |
