1VQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | N4 | doub | 1.22Å | 1.23Å | |
| O4 | N4 | sing | 1.22Å | 1.23Å | |
| N4 | C3 | sing | 1.48Å | 1.41Å | |
| C3 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| C2 | N2 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.49Å | |
| N2 | C5 | sing | 1.35Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| C5 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.47Å | |
| C1 | O3 | sing | 1.43Å | 1.46Å | |
| O3 | S1 | sing | 1.52Å | 1.57Å | |
| N1 | S1 | sing | 1.66Å | 1.60Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | N4 | O4 | 122.7° | 119.9° |
| O5 | N4 | C3 | 119.7° | 120.0° |
| O4 | N4 | C3 | 117.4° | 120.0° |
| N4 | C3 | N2 | 126.0° | 126.6° |
| N4 | C3 | C4 | 126.8° | 126.6° |
| N2 | C3 | C4 | 107.1° | 106.8° |
| C3 | N2 | C2 | 128.8° | 126.4° |
| C3 | N2 | C5 | 105.3° | 107.2° |
| C3 | C4 | N3 | 109.2° | 108.0° |
| C3 | C4 | H7 | 125.4° | 125.9° |
| N2 | C2 | C1 | 113.9° | 109.5° |
| C2 | N2 | C5 | 126.0° | 126.4° |
| N2 | C2 | H5 | 108.3° | 109.5° |
| N2 | C2 | H6 | 108.4° | 109.5° |
| C2 | C1 | O3 | 107.1° | 109.5° |
| C2 | C1 | H3 | 110.0° | 109.5° |
| C2 | C1 | H4 | 110.0° | 109.4° |
| C1 | C2 | H5 | 108.4° | 109.5° |
| C1 | C2 | H6 | 108.4° | 109.4° |
| N2 | C5 | N3 | 111.8° | 108.7° |
| N2 | C5 | C6 | 124.5° | 125.7° |
| C4 | N3 | C5 | 106.7° | 109.2° |
| N3 | C4 | H7 | 125.4° | 126.1° |
| N3 | C5 | C6 | 123.6° | 125.6° |
| C5 | C6 | H8 | 109.5° | 109.5° |
| C5 | C6 | H9 | 109.4° | 109.4° |
| C5 | C6 | H10 | 109.5° | 109.5° |
| C1 | O3 | S1 | 120.0° | 114.0° |
| O3 | C1 | H3 | 110.1° | 109.5° |
| O3 | C1 | H4 | 110.1° | 109.5° |
| O3 | S1 | N1 | 108.3° | 107.2° |
| O3 | S1 | O2 | 106.4° | 106.4° |
| O3 | S1 | O1 | 105.4° | 106.4° |
| N1 | S1 | O2 | 109.0° | 106.4° |
| N1 | S1 | O1 | 107.9° | 106.4° |
| S1 | N1 | H1 | 109.5° | 120.0° |
| S1 | N1 | H2 | 109.5° | 120.0° |
| O2 | S1 | O1 | 119.4° | 123.2° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.4° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H8 | C6 | H10 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | N4 | O4 | C3 | 174.7° | 180.0° |
| O5 | N4 | C3 | N2 | 6.5° | 180.0° |
| O5 | N4 | C3 | C4 | 169.0° | 0.0° |
| O4 | N4 | C3 | N2 | 178.7° | 0.0° |
| O4 | N4 | C3 | C4 | 5.9° | 180.0° |
| N4 | C3 | N2 | C4 | 176.2° | 180.0° |
| N4 | C3 | N2 | C2 | 4.8° | 0.0° |
| N4 | C3 | N2 | C5 | 175.4° | 180.0° |
| N4 | C3 | C4 | N3 | 175.6° | 180.0° |
| N4 | C3 | C4 | H7 | 4.4° | 0.1° |
| C3 | N2 | C2 | C5 | 179.7° | 180.0° |
| C3 | N2 | C2 | C1 | 98.5° | 90.1° |
| N2 | C3 | C4 | N3 | 0.5° | 0.0° |
| C3 | N2 | C5 | N3 | 0.7° | 0.0° |
| C3 | N2 | C5 | C6 | 177.6° | 180.0° |
| C3 | N2 | C2 | H5 | 22.1° | 30.0° |
| C3 | N2 | C2 | H6 | 140.8° | 150.0° |
| N2 | C3 | C4 | H7 | 179.5° | 180.0° |
| C4 | C3 | N2 | C2 | 179.0° | 180.0° |
| C4 | C3 | N2 | C5 | 0.7° | 0.0° |
| C3 | C4 | N3 | H7 | 180.0° | 179.9° |
| C3 | C4 | N3 | C5 | 0.1° | 0.0° |
| N2 | C2 | C1 | H5 | 120.6° | 120.1° |
| N2 | C2 | C1 | H6 | 120.6° | 120.0° |
| C2 | N2 | C5 | N3 | 179.1° | 179.9° |
| C2 | N2 | C5 | C6 | 2.2° | 0.0° |
| N2 | C2 | C1 | O3 | 63.1° | 180.0° |
| N2 | C2 | C1 | H3 | 177.3° | 60.0° |
| N2 | C2 | C1 | H4 | 56.5° | 60.1° |
| N2 | C2 | H5 | H6 | 118.0° | 120.0° |
| C1 | C2 | N2 | C5 | 81.2° | 89.9° |
| C2 | C1 | O3 | H3 | 119.6° | 120.0° |
| C2 | C1 | O3 | H4 | 119.6° | 119.9° |
| C2 | C1 | O3 | S1 | 159.7° | 180.0° |
| C2 | C1 | H3 | H4 | 121.1° | 120.0° |
| C1 | C2 | H5 | H6 | 118.0° | 120.0° |
| N2 | C5 | N3 | C4 | 0.4° | 0.0° |
| N2 | C5 | N3 | C6 | 176.9° | 180.0° |
| C5 | N2 | C2 | H5 | 158.1° | 150.0° |
| C5 | N2 | C2 | H6 | 39.4° | 30.0° |
| N2 | C5 | C6 | H8 | 176.5° | 90.0° |
| N2 | C5 | C6 | H9 | 56.5° | 30.0° |
| N2 | C5 | C6 | H10 | 63.5° | 150.0° |
| C4 | N3 | C5 | C6 | 177.4° | 180.0° |
| C5 | N3 | C4 | H7 | 180.0° | 180.0° |
| N3 | C5 | C6 | H8 | 0.0° | 90.0° |
| N3 | C5 | C6 | H9 | 120.0° | 150.0° |
| N3 | C5 | C6 | H10 | 120.0° | 30.0° |
| C5 | C6 | H8 | H9 | 120.0° | 120.0° |
| C5 | C6 | H8 | H10 | 120.0° | 120.0° |
| C5 | C6 | H9 | H10 | 120.0° | 120.0° |
| C1 | O3 | S1 | N1 | 38.7° | 75.0° |
| C1 | O3 | S1 | O2 | 155.7° | 38.5° |
| C1 | O3 | S1 | O1 | 76.6° | 171.5° |
| O3 | C1 | H3 | H4 | 121.1° | 120.0° |
| O3 | C1 | C2 | H5 | 57.5° | 59.9° |
| O3 | C1 | C2 | H6 | 176.3° | 60.0° |
| O3 | S1 | N1 | O2 | 115.3° | 113.5° |
| O3 | S1 | N1 | O1 | 113.7° | 113.6° |
| O3 | S1 | O2 | O1 | 118.9° | 123.0° |
| O3 | S1 | N1 | H1 | 180.0° | 0.0° |
| O3 | S1 | N1 | H2 | 60.0° | 179.9° |
| S1 | O3 | C1 | H3 | 40.1° | 60.0° |
| S1 | O3 | C1 | H4 | 80.7° | 60.1° |
| N1 | S1 | O2 | O1 | 124.5° | 123.0° |
| S1 | N1 | H1 | H2 | 120.0° | 179.9° |
| O2 | S1 | N1 | H1 | 64.7° | 113.5° |
| O2 | S1 | N1 | H2 | 55.3° | 66.4° |
| O1 | S1 | N1 | H1 | 66.3° | 113.6° |
| O1 | S1 | N1 | H2 | 173.7° | 66.5° |
| H3 | C1 | C2 | H5 | 62.1° | 180.0° |
| H3 | C1 | C2 | H6 | 56.6° | 60.0° |
| H4 | C1 | C2 | H5 | 177.2° | 60.0° |
| H4 | C1 | C2 | H6 | 64.1° | 180.0° |
| H8 | C6 | H9 | H10 | 120.0° | 120.0° |
