42V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N01 | sing | 1.46Å | 1.44Å | |
| S | C03 | doub | 1.71Å | 1.66Å | |
| N01 | C03 | sing | 1.34Å | 1.38Å | |
| N01 | C01 | sing | 1.35Å | 1.37Å | |
| C03 | N02 | sing | 1.34Å | 1.47Å | |
| C01 | O01 | doub | 1.22Å | 1.23Å | |
| C01 | C02 | sing | 1.47Å | 1.51Å | |
| N02 | C02 | sing | 1.40Å | 1.51Å | |
| C07 | C06 | doub | 1.36Å | 1.41Å | |
| C07 | C08 | sing | 1.41Å | 1.45Å | |
| C06 | C05 | sing | 1.42Å | 1.46Å | |
| C02 | C04 | doub | 1.36Å | 1.49Å | |
| O | C08 | doub | 1.22Å | 1.37Å | |
| C08 | N | sing | 1.35Å | 1.40Å | |
| C05 | C04 | sing | 1.47Å | 1.52Å | |
| C05 | C09 | doub | 1.38Å | 1.42Å | |
| N | C09 | sing | 1.35Å | 1.44Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| N02 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N01 | C03 | 122.0° | 125.1° |
| C | N01 | C01 | 122.4° | 125.1° |
| N01 | C | H2 | 109.5° | 109.5° |
| N01 | C | H3 | 109.4° | 109.5° |
| N01 | C | H4 | 109.4° | 109.5° |
| S | C03 | N01 | 129.3° | 124.5° |
| S | C03 | N02 | 124.9° | 124.5° |
| C03 | N01 | C01 | 115.7° | 109.8° |
| N01 | C03 | N02 | 105.7° | 111.0° |
| N01 | C01 | O01 | 126.3° | 126.9° |
| N01 | C01 | C02 | 106.7° | 106.2° |
| C03 | N02 | C02 | 108.2° | 107.8° |
| C03 | N02 | H6 | 125.9° | 126.1° |
| O01 | C01 | C02 | 127.0° | 126.9° |
| C01 | C02 | N02 | 103.6° | 105.2° |
| C01 | C02 | C04 | 132.9° | 127.4° |
| N02 | C02 | C04 | 123.4° | 127.4° |
| C02 | N02 | H6 | 125.9° | 126.1° |
| C06 | C07 | C08 | 118.5° | 119.6° |
| C07 | C06 | C05 | 123.0° | 119.0° |
| C07 | C06 | H7 | 118.5° | 120.5° |
| C06 | C07 | H8 | 120.7° | 120.2° |
| C07 | C08 | O | 119.2° | 119.8° |
| C07 | C08 | N | 120.0° | 120.6° |
| C08 | C07 | H8 | 120.7° | 120.2° |
| C06 | C05 | C04 | 123.9° | 120.3° |
| C06 | C05 | C09 | 115.6° | 119.4° |
| C05 | C06 | H7 | 118.5° | 120.5° |
| C02 | C04 | C05 | 118.7° | 120.0° |
| C02 | C04 | H5 | 120.7° | 120.0° |
| O | C08 | N | 120.7° | 119.7° |
| C08 | N | C09 | 120.3° | 121.0° |
| C08 | N | H1 | 119.8° | 119.4° |
| C04 | C05 | C09 | 120.5° | 120.3° |
| C05 | C04 | H5 | 120.7° | 120.0° |
| C05 | C09 | N | 122.5° | 120.4° |
| C05 | C09 | H9 | 118.7° | 119.8° |
| C09 | N | H1 | 119.8° | 119.5° |
| N | C09 | H9 | 118.8° | 119.8° |
| H2 | C | H3 | 109.5° | 109.4° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N01 | C03 | S | 0.0° | 0.2° |
| C | N01 | C03 | C01 | 179.8° | 180.0° |
| C | N01 | C03 | N02 | 179.7° | 179.8° |
| C | N01 | C01 | O01 | 0.5° | 0.1° |
| C | N01 | C01 | C02 | 179.8° | 179.7° |
| N01 | C | H2 | H3 | 120.0° | 120.0° |
| N01 | C | H2 | H4 | 120.0° | 120.0° |
| N01 | C | H3 | H4 | 120.0° | 120.1° |
| S | C03 | N01 | N02 | 179.7° | 180.0° |
| S | C03 | N01 | C01 | 179.9° | 179.8° |
| S | C03 | N02 | C02 | 179.9° | 180.0° |
| S | C03 | N02 | H6 | 0.1° | 0.0° |
| C03 | N01 | C01 | O01 | 179.6° | 180.0° |
| C03 | N01 | C01 | C02 | 0.1° | 0.3° |
| N01 | C03 | N02 | C02 | 0.2° | 0.0° |
| C03 | N01 | C | H2 | 180.0° | 0.0° |
| C03 | N01 | C | H3 | 60.0° | 119.9° |
| C03 | N01 | C | H4 | 60.0° | 120.0° |
| N01 | C03 | N02 | H6 | 179.8° | 180.0° |
| C01 | N01 | C03 | N02 | 0.2° | 0.1° |
| N01 | C01 | O01 | C02 | 179.6° | 179.7° |
| N01 | C01 | C02 | N02 | 0.1° | 0.3° |
| N01 | C01 | C02 | C04 | 179.3° | 179.8° |
| C01 | N01 | C | H2 | 0.1° | 180.0° |
| C01 | N01 | C | H3 | 120.2° | 60.0° |
| C01 | N01 | C | H4 | 119.8° | 60.0° |
| C03 | N02 | C02 | C01 | 0.2° | 0.2° |
| C03 | N02 | C02 | H6 | 180.0° | 179.9° |
| C03 | N02 | C02 | C04 | 179.4° | 179.8° |
| O01 | C01 | C02 | N02 | 179.7° | 180.0° |
| O01 | C01 | C02 | C04 | 1.1° | 0.0° |
| C01 | C02 | N02 | C04 | 179.3° | 180.0° |
| C01 | C02 | C04 | C05 | 16.0° | 6.2° |
| C01 | C02 | C04 | H5 | 164.0° | 173.8° |
| C01 | C02 | N02 | H6 | 179.8° | 179.9° |
| N02 | C02 | C04 | C05 | 165.0° | 173.8° |
| N02 | C02 | C04 | H5 | 15.1° | 6.2° |
| C06 | C07 | C08 | H8 | 180.0° | 179.3° |
| C07 | C06 | C05 | H7 | 180.0° | 179.5° |
| C06 | C07 | C08 | O | 180.0° | 179.5° |
| C06 | C07 | C08 | N | 0.5° | 0.5° |
| C07 | C06 | C05 | C04 | 179.8° | 179.5° |
| C07 | C06 | C05 | C09 | 0.2° | 0.5° |
| C08 | C07 | C06 | C05 | 0.5° | 0.7° |
| C07 | C08 | O | N | 179.6° | 179.9° |
| C07 | C08 | N | C09 | 0.1° | 0.1° |
| C07 | C08 | N | H1 | 179.9° | 179.8° |
| C08 | C07 | C06 | H7 | 179.5° | 179.8° |
| C06 | C05 | C04 | C02 | 6.3° | 123.9° |
| C06 | C05 | C04 | C09 | 179.9° | 180.0° |
| C06 | C05 | C09 | N | 0.2° | 0.1° |
| C06 | C05 | C04 | H5 | 173.7° | 56.2° |
| C05 | C06 | C07 | H8 | 179.5° | 180.0° |
| C06 | C05 | C09 | H9 | 179.8° | 180.0° |
| C02 | C04 | C05 | H5 | 180.0° | 179.9° |
| C02 | C04 | C05 | C09 | 173.8° | 56.1° |
| C04 | C02 | N02 | H6 | 0.5° | 0.1° |
| O | C08 | N | C09 | 179.7° | 180.0° |
| O | C08 | N | H1 | 0.3° | 0.2° |
| O | C08 | C07 | H8 | 0.1° | 0.3° |
| C08 | N | C09 | C05 | 0.2° | 0.2° |
| C08 | N | C09 | H1 | 180.0° | 179.8° |
| N | C08 | C07 | H8 | 179.5° | 179.8° |
| C08 | N | C09 | H9 | 179.8° | 179.7° |
| C04 | C05 | C09 | N | 179.9° | 180.0° |
| C04 | C05 | C06 | H7 | 0.3° | 0.0° |
| C04 | C05 | C09 | H9 | 0.2° | 0.1° |
| C05 | C09 | N | H9 | 180.0° | 179.9° |
| C05 | C09 | N | H1 | 179.8° | 180.0° |
| C09 | C05 | C04 | H5 | 6.2° | 123.9° |
| C09 | C05 | C06 | H7 | 179.8° | 180.0° |
| H1 | N | C09 | H9 | 0.2° | 0.1° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H7 | C06 | C07 | H8 | 0.6° | 0.5° |
