5DS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.44Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | C2 | sing | 1.47Å | 1.43Å | |
| N1 | C3 | sing | 1.39Å | 1.40Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | S1 | sing | 1.79Å | 1.75Å | Aromatic |
| C3 | N2 | doub | 1.33Å | 1.44Å | Aromatic |
| S1 | C4 | sing | 1.79Å | 1.78Å | Aromatic |
| N2 | N3 | sing | 1.26Å | 1.41Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.48Å | |
| C5 | N4 | sing | 1.47Å | 1.43Å | |
| C5 | S2 | sing | 1.81Å | 1.72Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N4 | HN41 | sing | 1.01Å | 1.00Å | |
| N4 | HN42 | sing | 1.01Å | 1.00Å | |
| S2 | O2 | doub | 1.42Å | 1.42Å | |
| S2 | O3 | doub | 1.42Å | 1.39Å | |
| S2 | N5 | sing | 1.66Å | 1.40Å | |
| N5 | HN51 | sing | 0.97Å | 1.00Å | |
| N5 | HN52 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | H11 | 109.4° | 109.5° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| N1 | C1 | H13 | 109.5° | 109.5° |
| C1 | N1 | C2 | 124.6° | 120.0° |
| C1 | N1 | C3 | 118.0° | 120.0° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| C2 | N1 | C3 | 117.4° | 120.0° |
| N1 | C2 | H21 | 109.4° | 109.5° |
| N1 | C2 | H22 | 109.5° | 109.4° |
| N1 | C2 | H23 | 109.5° | 109.4° |
| N1 | C3 | S1 | 115.6° | 130.1° |
| N1 | C3 | N2 | 119.9° | 130.0° |
| H21 | C2 | H22 | 109.5° | 109.5° |
| H21 | C2 | H23 | 109.5° | 109.5° |
| H22 | C2 | H23 | 109.5° | 109.5° |
| S1 | C3 | N2 | 101.0° | 99.9° |
| C3 | S1 | C4 | 91.7° | 96.1° |
| C3 | N2 | N3 | 115.2° | 121.8° |
| S1 | C4 | N3 | 104.6° | 100.0° |
| S1 | C4 | C5 | 113.1° | 130.0° |
| N2 | N3 | C4 | 111.0° | 122.3° |
| N3 | C4 | C5 | 123.8° | 130.0° |
| C4 | C5 | N4 | 112.3° | 109.5° |
| C4 | C5 | S2 | 112.6° | 109.5° |
| C4 | C5 | H5 | 110.1° | 109.4° |
| N4 | C5 | S2 | 120.0° | 109.5° |
| N4 | C5 | H5 | 100.1° | 109.5° |
| C5 | N4 | HN41 | 109.5° | 106.7° |
| C5 | N4 | HN42 | 109.5° | 106.7° |
| S2 | C5 | H5 | 99.6° | 109.5° |
| C5 | S2 | O2 | 116.7° | 111.6° |
| C5 | S2 | O3 | 110.1° | 111.6° |
| C5 | S2 | N5 | 113.3° | 103.1° |
| HN41 | N4 | HN42 | 109.5° | 106.8° |
| O2 | S2 | O3 | 103.3° | 122.1° |
| O2 | S2 | N5 | 114.5° | 102.8° |
| O3 | S2 | N5 | 96.2° | 102.8° |
| S2 | N5 | HN51 | 109.5° | 120.0° |
| S2 | N5 | HN52 | 109.5° | 120.0° |
| HN51 | N5 | HN52 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | H11 | H12 | 120.0° | 120.0° |
| N1 | C1 | H11 | H13 | 120.0° | 120.1° |
| N1 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | N1 | C2 | C3 | 179.7° | 179.9° |
| C1 | N1 | C2 | H21 | 175.6° | 0.0° |
| C1 | N1 | C2 | H22 | 64.4° | 120.0° |
| C1 | N1 | C2 | H23 | 55.6° | 120.1° |
| C1 | N1 | C3 | S1 | 151.4° | 180.0° |
| C1 | N1 | C3 | N2 | 30.1° | 0.3° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H11 | C1 | N1 | C2 | 163.6° | 0.1° |
| H11 | C1 | N1 | C3 | 16.6° | 180.0° |
| H12 | C1 | N1 | C2 | 76.4° | 120.0° |
| H12 | C1 | N1 | C3 | 103.4° | 60.1° |
| H13 | C1 | N1 | C2 | 43.7° | 120.0° |
| H13 | C1 | N1 | C3 | 136.6° | 59.9° |
| N1 | C2 | H21 | H22 | 120.0° | 120.0° |
| N1 | C2 | H21 | H23 | 120.0° | 120.0° |
| N1 | C2 | H22 | H23 | 120.0° | 119.9° |
| C2 | N1 | C3 | S1 | 28.3° | 0.0° |
| C2 | N1 | C3 | N2 | 149.6° | 179.7° |
| C3 | N1 | C2 | H21 | 4.2° | 179.9° |
| C3 | N1 | C2 | H22 | 115.9° | 60.0° |
| C3 | N1 | C2 | H23 | 124.2° | 60.0° |
| N1 | C3 | S1 | N2 | 131.0° | 179.8° |
| N1 | C3 | S1 | C4 | 166.9° | 180.0° |
| N1 | C3 | N2 | N3 | 158.3° | 179.8° |
| H21 | C2 | H22 | H23 | 120.0° | 120.1° |
| S1 | C3 | N2 | N3 | 30.1° | 0.4° |
| C3 | S1 | C4 | N3 | 35.0° | 0.0° |
| C3 | S1 | C4 | C5 | 172.3° | 180.0° |
| N2 | C3 | S1 | C4 | 35.9° | 0.2° |
| C3 | N2 | N3 | C4 | 5.2° | 0.5° |
| S1 | C4 | N3 | N2 | 22.2° | 0.2° |
| S1 | C4 | N3 | C5 | 131.4° | 180.0° |
| S1 | C4 | C5 | N4 | 122.4° | 30.0° |
| S1 | C4 | C5 | S2 | 98.5° | 150.0° |
| S1 | C4 | C5 | H5 | 11.8° | 90.0° |
| N2 | N3 | C4 | C5 | 153.6° | 179.8° |
| N3 | C4 | C5 | N4 | 5.5° | 150.0° |
| N3 | C4 | C5 | S2 | 133.6° | 29.9° |
| N3 | C4 | C5 | H5 | 116.2° | 90.0° |
| C4 | C5 | N4 | S2 | 135.8° | 120.0° |
| C4 | C5 | N4 | H5 | 116.8° | 120.0° |
| C4 | C5 | S2 | H5 | 116.6° | 119.9° |
| C4 | C5 | N4 | HN41 | 130.9° | 173.8° |
| C4 | C5 | N4 | HN42 | 10.9° | 60.0° |
| C4 | C5 | S2 | O2 | 34.9° | 70.3° |
| C4 | C5 | S2 | O3 | 82.3° | 70.2° |
| C4 | C5 | S2 | N5 | 171.2° | 180.0° |
| N4 | C5 | S2 | H5 | 107.7° | 120.1° |
| C5 | N4 | HN41 | HN42 | 120.0° | 113.8° |
| N4 | C5 | S2 | O2 | 100.7° | 49.7° |
| N4 | C5 | S2 | O3 | 142.0° | 169.7° |
| N4 | C5 | S2 | N5 | 35.6° | 60.0° |
| S2 | C5 | N4 | HN41 | 93.3° | 53.8° |
| S2 | C5 | N4 | HN42 | 146.6° | 60.0° |
| C5 | S2 | O2 | O3 | 120.9° | 135.8° |
| C5 | S2 | O2 | N5 | 135.8° | 109.9° |
| C5 | S2 | O3 | N5 | 117.6° | 109.9° |
| C5 | S2 | N5 | HN51 | 82.5° | 0.1° |
| C5 | S2 | N5 | HN52 | 37.5° | 179.9° |
| H5 | C5 | N4 | HN41 | 14.1° | 66.2° |
| H5 | C5 | N4 | HN42 | 105.9° | 179.9° |
| H5 | C5 | S2 | O2 | 151.6° | 169.8° |
| H5 | C5 | S2 | O3 | 34.3° | 49.7° |
| H5 | C5 | S2 | N5 | 72.1° | 60.1° |
| O2 | S2 | O3 | N5 | 117.1° | 114.3° |
| O2 | S2 | N5 | HN51 | 140.2° | 116.1° |
| O2 | S2 | N5 | HN52 | 99.8° | 63.8° |
| O3 | S2 | N5 | HN51 | 32.5° | 116.2° |
| O3 | S2 | N5 | HN52 | 152.5° | 63.9° |
| S2 | N5 | HN51 | HN52 | 120.0° | 179.9° |
