47S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | N2 | sing | 1.37Å | 1.41Å | |
| N1 | C8 | sing | 1.35Å | 1.33Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.49Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | O | doub | 1.22Å | 1.23Å | |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.37Å | |
| C | N | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.46Å | 1.45Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 1.01Å | 1.00Å | |
| N2 | H6 | sing | 1.01Å | 1.00Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 120.4° | 120.2° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C5 | C4 | H1 | 119.8° | 120.0° |
| C4 | C5 | H2 | 119.9° | 120.0° |
| C4 | C3 | C2 | 120.3° | 120.2° |
| C3 | C4 | H1 | 119.7° | 119.9° |
| C4 | C3 | H7 | 119.8° | 119.9° |
| C5 | C6 | C8 | 121.3° | 120.1° |
| C5 | C6 | C7 | 119.6° | 119.8° |
| C6 | C5 | H2 | 119.9° | 120.0° |
| N2 | N1 | C8 | 121.9° | 120.0° |
| N2 | N1 | H3 | 119.1° | 120.1° |
| N1 | N2 | H5 | 109.5° | 110.9° |
| N1 | N2 | H6 | 109.5° | 111.0° |
| N1 | C8 | C6 | 116.3° | 120.0° |
| N1 | C8 | O | 122.3° | 120.0° |
| C8 | N1 | H3 | 119.1° | 120.0° |
| C3 | C2 | C7 | 118.8° | 120.0° |
| C3 | C2 | N | 120.7° | 120.0° |
| C2 | C3 | H7 | 119.9° | 119.9° |
| C8 | C6 | C7 | 119.1° | 120.1° |
| C6 | C8 | O | 121.4° | 120.0° |
| C6 | C7 | C2 | 120.6° | 119.8° |
| C6 | C7 | H4 | 119.7° | 120.1° |
| C7 | C2 | N | 120.5° | 120.0° |
| C2 | C7 | H4 | 119.7° | 120.1° |
| C2 | N | C | 120.7° | 120.0° |
| C2 | N | C1 | 120.8° | 120.0° |
| C | N | C1 | 116.7° | 120.0° |
| N | C | H11 | 109.5° | 109.4° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.5° | 109.4° |
| N | C1 | H8 | 109.5° | 109.4° |
| N | C1 | H9 | 109.4° | 109.5° |
| N | C1 | H10 | 109.5° | 109.5° |
| H5 | N2 | H6 | 109.5° | 111.0° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | C8 | 179.7° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | C4 | C3 | H7 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C4 | C3 | C2 | H7 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 0.1° | 0.0° |
| C4 | C3 | C2 | N | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C5 | C6 | C8 | N1 | 7.7° | 0.0° |
| C5 | C6 | C8 | C7 | 180.0° | 179.9° |
| C5 | C6 | C8 | O | 173.2° | 179.9° |
| C5 | C6 | C7 | C2 | 0.4° | 0.1° |
| C6 | C5 | C4 | H1 | 180.0° | 179.7° |
| C5 | C6 | C7 | H4 | 179.6° | 180.0° |
| N2 | N1 | C8 | H3 | 180.0° | 180.0° |
| N2 | N1 | C8 | C6 | 176.9° | 180.0° |
| N2 | N1 | C8 | O | 2.2° | 0.1° |
| N1 | N2 | H5 | H6 | 120.0° | 123.9° |
| N1 | C8 | C6 | O | 179.1° | 179.9° |
| N1 | C8 | C6 | C7 | 172.3° | 180.0° |
| C8 | N1 | N2 | H5 | 180.0° | 180.0° |
| C8 | N1 | N2 | H6 | 60.0° | 56.1° |
| C3 | C2 | C7 | C6 | 0.2° | 0.0° |
| C3 | C2 | C7 | N | 179.9° | 180.0° |
| C3 | C2 | N | C | 0.3° | 180.0° |
| C3 | C2 | N | C1 | 164.2° | 0.1° |
| C2 | C3 | C4 | H1 | 179.8° | 179.7° |
| C3 | C2 | C7 | H4 | 179.8° | 179.9° |
| C8 | C6 | C7 | C2 | 179.6° | 180.0° |
| C8 | C6 | C5 | H2 | 0.3° | 0.0° |
| C6 | C8 | N1 | H3 | 3.1° | 0.0° |
| C8 | C6 | C7 | H4 | 0.4° | 0.1° |
| C7 | C6 | C8 | O | 6.8° | 0.0° |
| C6 | C7 | C2 | H4 | 180.0° | 179.9° |
| C6 | C7 | C2 | N | 179.7° | 180.0° |
| C7 | C6 | C5 | H2 | 179.7° | 180.0° |
| O | C8 | N1 | H3 | 177.8° | 180.0° |
| C7 | C2 | N | C | 179.8° | 0.0° |
| C7 | C2 | N | C1 | 15.7° | 180.0° |
| C7 | C2 | C3 | H7 | 179.9° | 180.0° |
| C2 | N | C | C1 | 165.1° | 180.0° |
| N | C2 | C7 | H4 | 0.3° | 0.1° |
| N | C2 | C3 | H7 | 0.1° | 0.1° |
| C2 | N | C1 | H8 | 180.0° | 60.0° |
| C2 | N | C1 | H9 | 60.0° | 180.0° |
| C2 | N | C1 | H10 | 60.0° | 59.9° |
| C2 | N | C | H11 | 180.0° | 89.9° |
| C2 | N | C | H12 | 60.0° | 150.0° |
| C2 | N | C | H13 | 60.0° | 30.0° |
| C | N | C1 | H8 | 15.0° | 120.0° |
| C | N | C1 | H9 | 135.0° | 0.0° |
| C | N | C1 | H10 | 105.0° | 120.0° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| N | C | H11 | H13 | 120.0° | 119.9° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| N | C1 | H8 | H9 | 120.0° | 120.0° |
| N | C1 | H8 | H10 | 120.0° | 120.0° |
| N | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | N | C | H11 | 14.9° | 90.0° |
| C1 | N | C | H12 | 105.1° | 30.0° |
| C1 | N | C | H13 | 134.9° | 150.1° |
| H1 | C4 | C5 | H2 | 0.0° | 0.4° |
| H1 | C4 | C3 | H7 | 0.2° | 0.3° |
| H3 | N1 | N2 | H5 | 0.0° | 0.0° |
| H3 | N1 | N2 | H6 | 120.0° | 123.9° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
