NYV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C6 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| N1 | C4 | sing | 1.35Å | 1.35Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C5 | S1 | sing | 1.76Å | 1.75Å | |
| C5 | N2 | sing | 1.34Å | 1.34Å | Aromatic |
| C4 | N2 | doub | 1.30Å | 1.31Å | Aromatic |
| S1 | N3 | sing | 1.66Å | 1.60Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 114.4° | 109.5° |
| C3 | C2 | N1 | 110.3° | 109.5° |
| C3 | C2 | H8 | 106.6° | 109.5° |
| C2 | C3 | H9 | 109.5° | 109.5° |
| C2 | C3 | H10 | 109.5° | 109.4° |
| C2 | C3 | H11 | 109.5° | 109.5° |
| C1 | C2 | N1 | 111.5° | 109.4° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C1 | C2 | H8 | 106.6° | 109.4° |
| C2 | N1 | C6 | 127.7° | 126.4° |
| C2 | N1 | C4 | 126.6° | 126.4° |
| N1 | C2 | H8 | 107.0° | 109.5° |
| N1 | C6 | C5 | 106.9° | 106.8° |
| C6 | N1 | C4 | 105.7° | 107.2° |
| N1 | C6 | H4 | 126.6° | 126.6° |
| C6 | C5 | S1 | 129.0° | 126.0° |
| C6 | C5 | N2 | 109.0° | 108.0° |
| C5 | C6 | H4 | 126.6° | 126.6° |
| N1 | C4 | N2 | 111.4° | 108.7° |
| N1 | C4 | H3 | 124.3° | 125.7° |
| O2 | S1 | C5 | 107.1° | 106.4° |
| O2 | S1 | N3 | 107.8° | 106.4° |
| O2 | S1 | O1 | 119.3° | 123.2° |
| S1 | C5 | N2 | 122.0° | 126.0° |
| C5 | S1 | N3 | 107.2° | 107.2° |
| C5 | S1 | O1 | 107.2° | 106.4° |
| C5 | N2 | C4 | 107.1° | 109.3° |
| N2 | C4 | H3 | 124.3° | 125.7° |
| N3 | S1 | O1 | 107.7° | 106.4° |
| S1 | N3 | H1 | 109.5° | 120.1° |
| S1 | N3 | H2 | 109.5° | 120.0° |
| H1 | N3 | H2 | 109.5° | 120.0° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.4° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H9 | C3 | H10 | 109.5° | 109.4° |
| H9 | C3 | H11 | 109.4° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | N1 | 126.0° | 120.0° |
| C3 | C2 | C1 | H8 | 117.5° | 120.0° |
| C3 | C2 | N1 | H8 | 115.6° | 120.1° |
| C3 | C2 | N1 | C6 | 76.9° | 120.3° |
| C3 | C2 | N1 | C4 | 102.0° | 60.0° |
| C3 | C2 | C1 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | H6 | 60.0° | 60.0° |
| C3 | C2 | C1 | H7 | 60.0° | 60.0° |
| C2 | C3 | H9 | H10 | 120.0° | 120.0° |
| C2 | C3 | H9 | H11 | 120.0° | 120.1° |
| C2 | C3 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | N1 | H8 | 116.2° | 120.0° |
| C1 | C2 | N1 | C6 | 51.3° | 119.7° |
| C1 | C2 | N1 | C4 | 129.8° | 60.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.1° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | H9 | 180.0° | 60.0° |
| C1 | C2 | C3 | H10 | 60.0° | 180.0° |
| C1 | C2 | C3 | H11 | 60.0° | 60.0° |
| C2 | N1 | C6 | C4 | 179.1° | 179.7° |
| C2 | N1 | C6 | C5 | 179.9° | 179.8° |
| C2 | N1 | C4 | N2 | 179.7° | 179.8° |
| C2 | N1 | C4 | H3 | 0.3° | 0.2° |
| C2 | N1 | C6 | H4 | 0.1° | 0.3° |
| N1 | C2 | C1 | H5 | 53.9° | 60.0° |
| N1 | C2 | C1 | H6 | 174.0° | 60.0° |
| N1 | C2 | C1 | H7 | 66.1° | 180.0° |
| N1 | C2 | C3 | H9 | 53.4° | 59.9° |
| N1 | C2 | C3 | H10 | 66.7° | 60.0° |
| N1 | C2 | C3 | H11 | 173.3° | 180.0° |
| N1 | C6 | C5 | H4 | 180.0° | 180.0° |
| N1 | C6 | C5 | S1 | 179.9° | 180.0° |
| N1 | C6 | C5 | N2 | 0.7° | 0.0° |
| C6 | N1 | C4 | N2 | 0.6° | 0.0° |
| C6 | N1 | C4 | H3 | 179.5° | 180.0° |
| C6 | N1 | C2 | H8 | 167.5° | 0.3° |
| C5 | C6 | N1 | C4 | 0.8° | 0.0° |
| C6 | C5 | S1 | O2 | 3.8° | 96.5° |
| C6 | C5 | S1 | N2 | 179.0° | 180.0° |
| C6 | C5 | N2 | C4 | 0.4° | 0.0° |
| C6 | C5 | S1 | N3 | 111.6° | 150.0° |
| C6 | C5 | S1 | O1 | 133.0° | 36.5° |
| N1 | C4 | N2 | C5 | 0.1° | 0.0° |
| N1 | C4 | N2 | H3 | 180.0° | 180.0° |
| C4 | N1 | C6 | H4 | 179.2° | 180.0° |
| C4 | N1 | C2 | H8 | 13.6° | 179.9° |
| O2 | S1 | C5 | N3 | 115.4° | 113.5° |
| O2 | S1 | C5 | O1 | 129.2° | 132.9° |
| O2 | S1 | C5 | N2 | 177.2° | 83.5° |
| O2 | S1 | N3 | O1 | 129.9° | 132.9° |
| O2 | S1 | N3 | H1 | 180.0° | 113.5° |
| O2 | S1 | N3 | H2 | 60.0° | 66.5° |
| S1 | C5 | N2 | C4 | 179.6° | 180.0° |
| C5 | S1 | N3 | O1 | 115.1° | 113.6° |
| C5 | S1 | N3 | H1 | 65.0° | 0.0° |
| C5 | S1 | N3 | H2 | 175.0° | 180.0° |
| S1 | C5 | C6 | H4 | 0.1° | 0.0° |
| N2 | C5 | S1 | N3 | 67.4° | 30.0° |
| N2 | C5 | S1 | O1 | 48.0° | 143.6° |
| C5 | N2 | C4 | H3 | 179.9° | 180.0° |
| N2 | C5 | C6 | H4 | 179.2° | 180.0° |
| S1 | N3 | H1 | H2 | 120.0° | 180.0° |
| O1 | S1 | N3 | H1 | 50.1° | 113.6° |
| O1 | S1 | N3 | H2 | 69.9° | 66.5° |
| H5 | C1 | H6 | H7 | 119.9° | 120.0° |
| H5 | C1 | C2 | H8 | 62.5° | 60.0° |
| H6 | C1 | C2 | H8 | 57.5° | 180.0° |
| H7 | C1 | C2 | H8 | 177.5° | 60.0° |
| H8 | C2 | C3 | H9 | 62.5° | NaN° |
| H8 | C2 | C3 | H10 | 177.5° | 60.0° |
| H8 | C2 | C3 | H11 | 57.5° | 59.9° |
| H9 | C3 | H10 | H11 | 120.0° | 120.0° |
