C53
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C1 | sing | 1.33Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.47Å | 1.41Å | |
| C6 | H6C1 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.35Å | 1.41Å | |
| C7 | S1 | sing | 1.77Å | 1.68Å | |
| C7 | C8 | sing | 1.47Å | 1.39Å | |
| S1 | C9 | sing | 1.77Å | 1.63Å | |
| C8 | O1 | doub | 1.22Å | 1.22Å | |
| C8 | N2 | sing | 1.32Å | 1.39Å | |
| N2 | H2N | sing | 0.97Å | 1.00Å | |
| N2 | C9 | sing | 1.37Å | 1.37Å | |
| C9 | N3 | doub | 1.30Å | 1.29Å | |
| N3 | H3N1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 119.4° | 119.0° |
| C3 | C2 | H2 | 120.3° | 120.5° |
| C2 | C3 | C4 | 119.5° | 118.6° |
| C2 | C3 | H3 | 120.2° | 120.7° |
| C1 | C2 | H2 | 120.3° | 120.5° |
| C2 | C1 | N1 | 119.8° | 120.5° |
| C2 | C1 | C6 | 121.2° | 119.8° |
| C4 | C3 | H3 | 120.3° | 120.7° |
| C3 | C4 | C5 | 119.8° | 119.4° |
| C3 | C4 | H4 | 120.1° | 120.3° |
| C5 | C4 | H4 | 120.1° | 120.3° |
| C4 | C5 | H5 | 119.7° | 119.5° |
| C4 | C5 | N1 | 120.6° | 121.0° |
| H5 | C5 | N1 | 119.7° | 119.5° |
| C5 | N1 | C1 | 120.9° | 121.6° |
| N1 | C1 | C6 | 118.6° | 119.7° |
| C1 | C6 | H6C1 | 117.6° | 120.0° |
| C1 | C6 | C7 | 124.8° | 120.0° |
| H6C1 | C6 | C7 | 117.6° | 120.0° |
| C6 | C7 | S1 | 122.8° | 127.7° |
| C6 | C7 | C8 | 126.3° | 127.7° |
| S1 | C7 | C8 | 110.6° | 104.6° |
| C7 | S1 | C9 | 93.5° | 94.8° |
| C7 | C8 | O1 | 124.6° | 122.4° |
| C7 | C8 | N2 | 111.0° | 115.2° |
| S1 | C9 | N2 | 112.6° | 106.8° |
| S1 | C9 | N3 | 123.0° | 126.6° |
| O1 | C8 | N2 | 124.4° | 122.4° |
| C8 | N2 | H2N | 123.8° | 120.7° |
| C8 | N2 | C9 | 112.3° | 118.7° |
| H2N | N2 | C9 | 123.8° | 120.6° |
| N2 | C9 | N3 | 124.4° | 126.6° |
| C9 | N3 | H3N1 | 105.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 179.6° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C3 | C2 | C1 | N1 | 3.0° | 0.1° |
| C3 | C2 | C1 | C6 | 175.2° | 180.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.1° |
| C1 | C2 | C3 | H3 | 178.7° | 180.0° |
| C2 | C1 | N1 | C5 | 3.2° | 0.1° |
| C2 | C1 | N1 | C6 | 172.4° | 179.9° |
| C2 | C1 | C6 | H6C1 | 158.2° | 6.2° |
| C2 | C1 | C6 | C7 | 21.8° | 173.9° |
| H2 | C2 | C3 | C4 | 178.6° | 179.7° |
| H2 | C2 | C3 | H3 | 1.3° | 0.4° |
| H2 | C2 | C1 | N1 | 176.9° | 179.8° |
| H2 | C2 | C1 | C6 | 4.8° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | C4 | C5 | N1 | 0.1° | 0.1° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| C4 | C5 | H5 | N1 | 180.0° | 179.9° |
| C4 | C5 | N1 | C1 | 1.7° | 0.1° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H4 | C4 | C5 | N1 | 179.9° | 179.9° |
| H5 | C5 | N1 | C1 | 178.4° | 180.0° |
| C5 | N1 | C1 | C6 | 175.6° | 179.9° |
| N1 | C1 | C6 | H6C1 | 14.0° | 173.9° |
| N1 | C1 | C6 | C7 | 166.0° | 6.1° |
| C1 | C6 | H6C1 | C7 | 180.0° | 180.0° |
| C1 | C6 | C7 | S1 | 165.5° | 163.9° |
| C1 | C6 | C7 | C8 | 22.1° | 16.5° |
| H6C1 | C6 | C7 | S1 | 14.5° | 16.1° |
| H6C1 | C6 | C7 | C8 | 157.9° | 163.6° |
| C6 | C7 | S1 | C8 | 173.4° | 179.7° |
| C6 | C7 | S1 | C9 | 174.7° | 179.9° |
| C6 | C7 | C8 | O1 | 7.2° | 0.1° |
| C6 | C7 | C8 | N2 | 175.4° | 179.9° |
| S1 | C7 | C8 | O1 | 179.6° | 179.8° |
| S1 | C7 | C8 | N2 | 2.2° | 0.2° |
| C7 | S1 | C9 | N2 | 0.1° | 0.2° |
| C7 | S1 | C9 | N3 | 178.2° | 180.0° |
| C8 | C7 | S1 | C9 | 1.2° | 0.2° |
| C7 | C8 | O1 | N2 | 177.1° | 180.0° |
| C7 | C8 | N2 | H2N | 177.7° | 180.0° |
| C7 | C8 | N2 | C9 | 2.3° | 0.1° |
| S1 | C9 | N2 | C8 | 1.4° | 0.1° |
| S1 | C9 | N2 | H2N | 178.6° | 179.8° |
| S1 | C9 | N2 | N3 | 178.1° | 179.8° |
| S1 | C9 | N3 | H3N1 | 1.0° | 0.0° |
| O1 | C8 | N2 | H2N | 0.2° | 0.0° |
| O1 | C8 | N2 | C9 | 179.7° | 179.9° |
| C8 | N2 | H2N | C9 | 180.0° | 179.9° |
| C8 | N2 | C9 | N3 | 179.5° | 179.9° |
| H2N | N2 | C9 | N3 | 0.5° | 0.0° |
| N2 | C9 | N3 | H3N1 | 178.9° | 179.7° |
