HB3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
| N2 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N3 | doub | 1.31Å | 1.31Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.81Å | |
| S1 | C2 | sing | 1.81Å | 1.84Å | |
| C3 | N4 | sing | 1.35Å | 1.30Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 1.01Å | 1.00Å | |
| N1 | H7 | sing | 1.01Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N2 | C3 | 105.9° | 109.7° |
| N2 | C4 | N3 | 109.5° | 109.1° |
| N2 | C4 | H5 | 125.3° | 125.4° |
| N2 | C3 | S1 | 126.4° | 126.0° |
| N2 | C3 | N4 | 108.8° | 107.8° |
| C4 | N3 | N4 | 107.3° | 107.0° |
| N3 | C4 | H5 | 125.3° | 125.5° |
| C3 | S1 | C2 | 106.9° | 100.0° |
| S1 | C3 | N4 | 124.8° | 126.1° |
| S1 | C2 | C1 | 115.4° | 109.4° |
| S1 | C2 | H3 | 108.0° | 109.5° |
| S1 | C2 | H4 | 108.0° | 109.5° |
| C3 | N4 | N3 | 108.5° | 106.4° |
| C3 | N4 | H8 | 125.7° | 126.8° |
| N3 | N4 | H8 | 125.8° | 126.8° |
| C2 | C1 | N1 | 113.0° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H2 | 108.6° | 109.5° |
| C1 | C2 | H3 | 108.0° | 109.4° |
| C1 | C2 | H4 | 108.0° | 109.5° |
| N1 | C1 | H1 | 108.6° | 109.5° |
| N1 | C1 | H2 | 108.6° | 109.4° |
| C1 | N1 | H6 | 109.5° | 111.0° |
| C1 | N1 | H7 | 109.4° | 111.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.4° | 109.5° |
| H6 | N1 | H7 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C4 | N3 | H5 | 180.0° | 180.0° |
| C4 | N2 | C3 | S1 | 178.9° | 179.7° |
| C4 | N2 | C3 | N4 | 1.2° | 0.0° |
| N2 | C4 | N3 | N4 | 0.2° | 0.0° |
| C3 | N2 | C4 | N3 | 0.8° | 0.0° |
| N2 | C3 | S1 | N4 | 180.0° | 179.7° |
| N2 | C3 | S1 | C2 | 174.9° | 0.3° |
| N2 | C3 | N4 | N3 | 1.1° | 0.0° |
| C3 | N2 | C4 | H5 | 179.2° | 180.0° |
| N2 | C3 | N4 | H8 | 178.9° | 180.0° |
| C4 | N3 | N4 | C3 | 0.5° | 0.0° |
| C4 | N3 | N4 | H8 | 179.5° | 180.0° |
| S1 | C3 | N4 | N3 | 179.0° | 179.8° |
| C3 | S1 | C2 | C1 | 52.3° | 180.0° |
| C3 | S1 | C2 | H3 | 173.2° | 60.1° |
| C3 | S1 | C2 | H4 | 68.6° | 60.0° |
| S1 | C3 | N4 | H8 | 1.0° | 0.3° |
| C2 | S1 | C3 | N4 | 5.1° | 179.9° |
| S1 | C2 | C1 | H3 | 120.9° | 119.9° |
| S1 | C2 | C1 | H4 | 120.9° | 120.0° |
| S1 | C2 | C1 | N1 | 56.0° | 180.0° |
| S1 | C2 | C1 | H1 | 176.6° | 60.0° |
| S1 | C2 | C1 | H2 | 64.5° | 60.1° |
| S1 | C2 | H3 | H4 | 117.3° | 120.0° |
| C3 | N4 | N3 | H8 | 180.0° | 179.9° |
| N4 | N3 | C4 | H5 | 179.8° | 180.0° |
| C2 | C1 | N1 | H1 | 120.5° | 120.0° |
| C2 | C1 | N1 | H2 | 120.5° | 120.0° |
| C2 | C1 | H1 | H2 | 118.4° | 120.1° |
| C1 | C2 | H3 | H4 | 117.3° | 120.1° |
| C2 | C1 | N1 | H6 | 180.0° | 56.1° |
| C2 | C1 | N1 | H7 | 60.0° | 180.0° |
| N1 | C1 | H1 | H2 | 118.4° | 120.0° |
| N1 | C1 | C2 | H3 | 64.8° | 60.0° |
| N1 | C1 | C2 | H4 | 176.9° | 60.0° |
| C1 | N1 | H6 | H7 | 120.0° | 124.0° |
| H1 | C1 | C2 | H3 | 55.7° | 60.0° |
| H1 | C1 | C2 | H4 | 62.6° | NaN° |
| H1 | C1 | N1 | H6 | 59.5° | 63.9° |
| H1 | C1 | N1 | H7 | 179.5° | 60.0° |
| H2 | C1 | C2 | H3 | 174.6° | 180.0° |
| H2 | C1 | C2 | H4 | 56.4° | 59.9° |
| H2 | C1 | N1 | H6 | 59.5° | 176.1° |
| H2 | C1 | N1 | H7 | 60.5° | 60.0° |
