N5V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | N2 | sing | 1.32Å | 1.43Å | Aromatic |
| N2 | C3 | doub | 1.30Å | 1.36Å | Aromatic |
| S | C3 | sing | 1.71Å | 1.78Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.39Å | |
| N1 | C2 | sing | 1.35Å | 1.45Å | |
| O | C2 | doub | 1.22Å | 1.24Å | |
| C2 | N | sing | 1.35Å | 1.40Å | |
| N | C1 | sing | 1.46Å | 1.46Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | S | 111.7° | 108.1° |
| C5 | C4 | N2 | 116.2° | 114.6° |
| C5 | C4 | H2 | 121.9° | 122.7° |
| C4 | C5 | H3 | 124.2° | 126.0° |
| C5 | S | C3 | 89.9° | 90.4° |
| S | C5 | H3 | 124.2° | 125.9° |
| C4 | N2 | C3 | 109.0° | 116.9° |
| N2 | C4 | H2 | 121.9° | 122.7° |
| N2 | C3 | S | 113.2° | 110.1° |
| N2 | C3 | N1 | 126.9° | 124.9° |
| S | C3 | N1 | 119.7° | 125.0° |
| C3 | N1 | C2 | 123.1° | 120.0° |
| C3 | N1 | H1 | 118.4° | 120.0° |
| N1 | C2 | O | 124.3° | 120.0° |
| N1 | C2 | N | 113.5° | 120.0° |
| C2 | N1 | H1 | 118.5° | 120.0° |
| O | C2 | N | 122.2° | 120.0° |
| C2 | N | C1 | 118.4° | 120.0° |
| C2 | N | H4 | 120.8° | 120.0° |
| N | C1 | C | 111.3° | 109.5° |
| C1 | N | H4 | 120.8° | 120.0° |
| N | C1 | H8 | 109.0° | 109.5° |
| N | C1 | H9 | 109.0° | 109.4° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C | C1 | H8 | 109.0° | 109.5° |
| C | C1 | H9 | 109.0° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.5° | 109.5° |
| H6 | C | H7 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | S | H3 | 180.0° | 179.9° |
| C5 | C4 | N2 | H2 | 180.0° | 179.7° |
| C5 | C4 | N2 | C3 | 0.1° | 0.3° |
| C4 | C5 | S | C3 | 2.2° | 0.2° |
| S | C5 | C4 | N2 | 1.7° | 0.0° |
| C5 | S | C3 | N2 | 2.3° | 0.3° |
| C5 | S | C3 | N1 | 173.1° | 179.9° |
| S | C5 | C4 | H2 | 178.3° | 179.7° |
| C4 | N2 | C3 | S | 1.7° | 0.4° |
| C4 | N2 | C3 | N1 | 173.2° | 180.0° |
| N2 | C4 | C5 | H3 | 178.3° | 180.0° |
| N2 | C3 | S | N1 | 175.4° | 179.5° |
| N2 | C3 | N1 | C2 | 164.5° | 180.0° |
| N2 | C3 | N1 | H1 | 15.5° | 0.3° |
| C3 | N2 | C4 | H2 | 179.9° | 180.0° |
| S | C3 | N1 | C2 | 10.2° | 0.5° |
| S | C3 | N1 | H1 | 169.8° | 179.8° |
| C3 | S | C5 | H3 | 177.8° | 179.8° |
| C3 | N1 | C2 | H1 | 180.0° | 179.7° |
| C3 | N1 | C2 | O | 10.1° | 0.3° |
| C3 | N1 | C2 | N | 170.4° | 179.7° |
| N1 | C2 | O | N | 179.5° | 180.0° |
| N1 | C2 | N | C1 | 117.8° | 180.0° |
| N1 | C2 | N | H4 | 62.2° | 0.0° |
| O | C2 | N | C1 | 61.7° | 0.0° |
| O | C2 | N1 | H1 | 170.0° | 180.0° |
| O | C2 | N | H4 | 118.2° | 179.9° |
| C2 | N | C1 | H4 | 180.0° | 179.9° |
| C2 | N | C1 | C | 109.0° | 180.0° |
| N | C2 | N1 | H1 | 9.5° | 0.0° |
| C2 | N | C1 | H8 | 11.3° | 60.0° |
| C2 | N | C1 | H9 | 130.7° | 60.0° |
| N | C1 | C | H8 | 120.3° | 120.0° |
| N | C1 | C | H9 | 120.3° | 120.0° |
| N | C1 | C | H5 | 180.0° | 60.0° |
| N | C1 | C | H6 | 60.0° | 180.0° |
| N | C1 | C | H7 | 60.0° | 60.0° |
| N | C1 | H8 | H9 | 119.2° | 120.0° |
| C | C1 | N | H4 | 70.9° | 0.1° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C | C1 | H8 | H9 | 119.2° | 120.0° |
| H2 | C4 | C5 | H3 | 1.7° | 0.3° |
| H4 | N | C1 | H8 | 168.8° | 120.0° |
| H4 | N | C1 | H9 | 49.3° | 120.1° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H5 | C | C1 | H8 | 59.7° | 60.0° |
| H5 | C | C1 | H9 | 59.7° | 180.0° |
| H6 | C | C1 | H8 | 179.8° | 60.0° |
| H6 | C | C1 | H9 | 60.3° | 60.0° |
| H7 | C | C1 | H8 | 60.3° | 180.0° |
| H7 | C | C1 | H9 | 179.8° | 60.0° |
