55D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| O1 | C5 | doub | 1.22Å | 1.26Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.54Å | |
| N1 | C5 | sing | 1.35Å | 1.33Å | |
| C5 | C1 | sing | 1.47Å | 1.48Å | |
| N2 | C6 | sing | 1.35Å | 1.38Å | |
| N2 | C4 | sing | 1.39Å | 1.42Å | |
| C6 | O2 | doub | 1.21Å | 1.24Å | |
| C1 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.45Å | 1.44Å | Aromatic |
| C4 | S1 | sing | 1.70Å | 1.71Å | Aromatic |
| C2 | C3 | doub | 1.33Å | 1.40Å | Aromatic |
| S1 | C3 | sing | 1.75Å | 1.70Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 110.1° | 109.5° |
| C9 | C8 | H3 | 109.3° | 109.5° |
| C9 | C8 | H4 | 109.3° | 109.5° |
| C8 | C9 | H5 | 109.5° | 109.5° |
| C8 | C9 | H6 | 109.4° | 109.4° |
| C8 | C9 | H7 | 109.5° | 109.5° |
| O1 | C5 | N1 | 121.4° | 120.0° |
| O1 | C5 | C1 | 123.2° | 120.0° |
| C8 | C7 | C6 | 113.1° | 109.5° |
| C8 | C7 | H1 | 108.6° | 109.4° |
| C8 | C7 | H2 | 108.5° | 109.4° |
| C7 | C8 | H3 | 109.3° | 109.4° |
| C7 | C8 | H4 | 109.3° | 109.4° |
| C7 | C6 | N2 | 110.5° | 120.0° |
| C7 | C6 | O2 | 127.9° | 120.0° |
| C6 | C7 | H1 | 108.6° | 109.5° |
| C6 | C7 | H2 | 108.6° | 109.5° |
| N1 | C5 | C1 | 115.4° | 119.9° |
| C5 | N1 | H9 | 120.0° | 120.0° |
| C5 | N1 | H10 | 120.0° | 119.9° |
| C5 | C1 | C4 | 117.2° | 123.6° |
| C5 | C1 | C2 | 127.4° | 123.6° |
| C6 | N2 | C4 | 121.5° | 120.0° |
| N2 | C6 | O2 | 121.7° | 120.0° |
| C6 | N2 | H8 | 119.3° | 120.0° |
| N2 | C4 | C1 | 126.0° | 124.7° |
| N2 | C4 | S1 | 124.6° | 124.7° |
| C4 | N2 | H8 | 119.3° | 120.0° |
| C4 | C1 | C2 | 115.4° | 112.8° |
| C1 | C4 | S1 | 109.4° | 110.7° |
| C1 | C2 | C3 | 108.7° | 113.2° |
| C1 | C2 | H12 | 125.7° | 123.4° |
| C4 | S1 | C3 | 93.5° | 92.6° |
| C2 | C3 | S1 | 113.0° | 110.8° |
| C2 | C3 | H11 | 123.5° | 124.6° |
| C3 | C2 | H12 | 125.7° | 123.4° |
| S1 | C3 | H11 | 123.5° | 124.6° |
| H1 | C7 | H2 | 109.4° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H5 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H9 | N1 | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H3 | 120.1° | 120.0° |
| C9 | C8 | C7 | H4 | 120.1° | 120.0° |
| C9 | C8 | C7 | C6 | 173.9° | 180.0° |
| C9 | C8 | C7 | H1 | 65.5° | 60.0° |
| C9 | C8 | C7 | H2 | 53.3° | 60.0° |
| C9 | C8 | H3 | H4 | 119.7° | 120.1° |
| C8 | C9 | H5 | H6 | 120.0° | 120.0° |
| C8 | C9 | H5 | H7 | 120.0° | 120.0° |
| C8 | C9 | H6 | H7 | 120.0° | 120.0° |
| O1 | C5 | N1 | C1 | 178.1° | 180.0° |
| O1 | C5 | C1 | C4 | 5.1° | 0.0° |
| O1 | C5 | C1 | C2 | 176.1° | 180.0° |
| O1 | C5 | N1 | H9 | 0.0° | 180.0° |
| O1 | C5 | N1 | H10 | 180.0° | 0.0° |
| C8 | C7 | C6 | H1 | 120.6° | 120.0° |
| C8 | C7 | C6 | H2 | 120.5° | 120.0° |
| C8 | C7 | C6 | N2 | 165.4° | 179.7° |
| C8 | C7 | C6 | O2 | 12.8° | 0.1° |
| C8 | C7 | H1 | H2 | 118.3° | 119.9° |
| C7 | C8 | H3 | H4 | 119.7° | 119.9° |
| C7 | C8 | C9 | H5 | 180.0° | 60.0° |
| C7 | C8 | C9 | H6 | 60.0° | 60.0° |
| C7 | C8 | C9 | H7 | 60.0° | 180.0° |
| C7 | C6 | N2 | O2 | 178.4° | 179.6° |
| C7 | C6 | N2 | C4 | 177.6° | 179.7° |
| C6 | C7 | H1 | H2 | 118.3° | 120.1° |
| C6 | C7 | C8 | H3 | 53.8° | 60.0° |
| C6 | C7 | C8 | H4 | 66.0° | 60.0° |
| C7 | C6 | N2 | H8 | 2.4° | 0.3° |
| N1 | C5 | C1 | C4 | 172.9° | 180.0° |
| N1 | C5 | C1 | C2 | 5.8° | 0.0° |
| C5 | N1 | H9 | H10 | 180.0° | 179.9° |
| C5 | C1 | C4 | N2 | 2.2° | 0.0° |
| C5 | C1 | C4 | C2 | 178.9° | 180.0° |
| C5 | C1 | C4 | S1 | 179.3° | 179.7° |
| C5 | C1 | C2 | C3 | 179.1° | 179.9° |
| C1 | C5 | N1 | H9 | 178.1° | 0.0° |
| C1 | C5 | N1 | H10 | 1.9° | 180.0° |
| C5 | C1 | C2 | H12 | 0.9° | 0.1° |
| C6 | N2 | C4 | H8 | 180.0° | 180.0° |
| C6 | N2 | C4 | C1 | 169.3° | 179.8° |
| C6 | N2 | C4 | S1 | 7.5° | 0.1° |
| N2 | C6 | C7 | H1 | 44.8° | 59.7° |
| N2 | C6 | C7 | H2 | 74.0° | 60.3° |
| C4 | N2 | C6 | O2 | 4.0° | 0.1° |
| N2 | C4 | C1 | S1 | 177.2° | 179.7° |
| N2 | C4 | C1 | C2 | 178.9° | 180.0° |
| N2 | C4 | S1 | C3 | 177.9° | 180.0° |
| O2 | C6 | C7 | H1 | 133.4° | 119.9° |
| O2 | C6 | C7 | H2 | 107.7° | 120.0° |
| O2 | C6 | N2 | H8 | 176.0° | 179.9° |
| C4 | C1 | C2 | C3 | 2.1° | 0.1° |
| C1 | C4 | S1 | C3 | 0.7° | 0.3° |
| C1 | C4 | N2 | H8 | 10.8° | 0.3° |
| C4 | C1 | C2 | H12 | 177.9° | 180.0° |
| C2 | C1 | C4 | S1 | 1.7° | 0.3° |
| C1 | C2 | C3 | H12 | 180.0° | 179.9° |
| C1 | C2 | C3 | S1 | 1.5° | 0.1° |
| C1 | C2 | C3 | H11 | 178.5° | 179.9° |
| C4 | S1 | C3 | C2 | 0.5° | 0.2° |
| S1 | C4 | N2 | H8 | 172.5° | 179.9° |
| C4 | S1 | C3 | H11 | 179.5° | 180.0° |
| C2 | C3 | S1 | H11 | 180.0° | 179.8° |
| S1 | C3 | C2 | H12 | 178.5° | 179.8° |
| H1 | C7 | C8 | H3 | 174.4° | NaN° |
| H1 | C7 | C8 | H4 | 54.6° | 60.0° |
| H2 | C7 | C8 | H3 | 66.8° | 60.1° |
| H2 | C7 | C8 | H4 | 173.4° | 180.0° |
| H3 | C8 | C9 | H5 | 59.9° | 180.0° |
| H3 | C8 | C9 | H6 | 60.1° | 60.0° |
| H3 | C8 | C9 | H7 | 180.0° | 60.0° |
| H4 | C8 | C9 | H5 | 59.9° | 59.9° |
| H4 | C8 | C9 | H6 | 179.9° | 180.0° |
| H4 | C8 | C9 | H7 | 60.1° | 60.0° |
| H5 | C9 | H6 | H7 | 120.0° | 120.0° |
| H11 | C3 | C2 | H12 | 1.5° | 0.0° |
