K34
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.31Å | 1.42Å | Aromatic |
| C | C1 | doub | 1.34Å | 1.36Å | Aromatic |
| N | C2 | doub | 1.30Å | 1.33Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.38Å | Aromatic |
| N3 | C3 | doub | 1.32Å | 1.37Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.41Å | |
| C2 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.32Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 115.6° | 115.9° |
| C | N | C2 | 107.9° | 117.0° |
| N | C | H3 | 122.2° | 122.1° |
| C | C1 | S | 110.5° | 108.2° |
| C1 | C | H3 | 122.2° | 122.1° |
| C | C1 | H4 | 124.7° | 125.9° |
| N | C2 | C3 | 122.7° | 125.5° |
| N | C2 | S | 116.3° | 109.1° |
| C4 | N3 | C3 | 105.3° | 109.8° |
| N3 | C4 | N2 | 107.7° | 109.2° |
| N3 | C4 | H2 | 126.1° | 125.4° |
| N3 | C3 | C2 | 123.4° | 126.1° |
| N3 | C3 | N1 | 109.3° | 107.7° |
| C1 | S | C2 | 89.7° | 89.8° |
| S | C1 | H4 | 124.8° | 125.9° |
| C3 | C2 | S | 120.9° | 125.5° |
| C2 | C3 | N1 | 127.3° | 126.1° |
| C4 | N2 | N1 | 110.4° | 107.0° |
| N2 | C4 | H2 | 126.2° | 125.4° |
| C3 | N1 | N2 | 107.3° | 106.2° |
| C3 | N1 | H1 | 126.4° | 126.9° |
| N2 | N1 | H1 | 126.4° | 126.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | H3 | 180.0° | 180.0° |
| N | C | C1 | S | 0.5° | 0.0° |
| C | N | C2 | C3 | 176.1° | 179.9° |
| C | N | C2 | S | 0.6° | 0.0° |
| N | C | C1 | H4 | 179.5° | 180.0° |
| C1 | C | N | C2 | 0.7° | 0.0° |
| C | C1 | S | H4 | 180.0° | 180.0° |
| C | C1 | S | C2 | 0.1° | 0.0° |
| N | C2 | C3 | N3 | 2.5° | 0.1° |
| N | C2 | S | C1 | 0.3° | 0.0° |
| N | C2 | C3 | S | 176.6° | 179.9° |
| N | C2 | C3 | N1 | 174.3° | 180.0° |
| C2 | N | C | H3 | 179.3° | 180.0° |
| C4 | N3 | C3 | C2 | 176.9° | 179.9° |
| N3 | C4 | N2 | H2 | 180.0° | 180.0° |
| C4 | N3 | C3 | N1 | 0.4° | 0.2° |
| N3 | C4 | N2 | N1 | 0.5° | 0.1° |
| N3 | C3 | C2 | N1 | 176.8° | 179.9° |
| N3 | C3 | C2 | S | 179.1° | 180.0° |
| C3 | N3 | C4 | N2 | 0.6° | 0.0° |
| N3 | C3 | N1 | N2 | 0.1° | 0.3° |
| N3 | C3 | N1 | H1 | 179.9° | 180.0° |
| C3 | N3 | C4 | H2 | 179.4° | 180.0° |
| C1 | S | C2 | C3 | 176.4° | 179.9° |
| S | C1 | C | H3 | 179.5° | 180.0° |
| C2 | C3 | N1 | N2 | 177.1° | 179.8° |
| C2 | C3 | N1 | H1 | 2.9° | 0.1° |
| S | C2 | C3 | N1 | 2.2° | 0.1° |
| C2 | S | C1 | H4 | 179.9° | 180.0° |
| C4 | N2 | N1 | C3 | 0.3° | 0.3° |
| C4 | N2 | N1 | H1 | 179.7° | 180.0° |
| C3 | N1 | N2 | H1 | 180.0° | 179.7° |
| N1 | N2 | C4 | H2 | 179.4° | 179.8° |
| H3 | C | C1 | H4 | 0.5° | 0.0° |
