TIA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.71Å | 1.76Å | Aromatic |
| S1 | C5 | sing | 1.71Å | 1.77Å | Aromatic |
| C2 | N3 | doub | 1.29Å | 1.34Å | Aromatic |
| C2 | C1' | sing | 1.51Å | 1.49Å | |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| C4 | C6 | sing | 1.47Å | 1.44Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C6 | N6 | sing | 1.35Å | 1.36Å | |
| N6 | HN61 | sing | 0.97Å | 1.00Å | |
| N6 | HN62 | sing | 0.97Å | 1.00Å | |
| C1' | C2' | sing | 1.54Å | 1.49Å | |
| C1' | O4' | sing | 1.44Å | 1.49Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| C2' | O2' | sing | 1.43Å | 1.47Å | |
| C2' | C3' | sing | 1.55Å | 1.55Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C3' | O3' | sing | 1.43Å | 1.46Å | |
| C3' | C4' | sing | 1.55Å | 1.53Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C4' | O4' | sing | 1.44Å | 1.44Å | |
| C4' | C5' | sing | 1.53Å | 1.55Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| C5' | H5'2 | sing | 1.09Å | 1.10Å | |
| C5' | H5'3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 92.5° | 91.1° |
| S1 | C2 | N3 | 112.5° | 110.5° |
| S1 | C2 | C1' | 131.8° | 124.7° |
| S1 | C5 | C4 | 102.2° | 108.8° |
| S1 | C5 | H5 | 128.9° | 125.6° |
| N3 | C2 | C1' | 115.6° | 124.7° |
| C2 | N3 | C4 | 107.9° | 115.8° |
| C2 | C1' | C2' | 128.4° | 109.9° |
| C2 | C1' | O4' | 106.2° | 109.8° |
| C2 | C1' | H1' | 105.5° | 109.9° |
| N3 | C4 | C5 | 124.9° | 113.7° |
| N3 | C4 | C6 | 109.3° | 123.2° |
| C5 | C4 | C6 | 125.8° | 123.2° |
| C4 | C5 | H5 | 128.9° | 125.5° |
| C4 | C6 | O6 | 117.1° | 120.0° |
| C4 | C6 | N6 | 111.7° | 120.0° |
| O6 | C6 | N6 | 131.3° | 120.0° |
| C6 | N6 | HN61 | 120.0° | 120.0° |
| C6 | N6 | HN62 | 120.0° | 120.0° |
| HN61 | N6 | HN62 | 120.0° | 120.0° |
| C2' | C1' | O4' | 104.0° | 107.3° |
| C2' | C1' | H1' | 105.4° | 109.9° |
| C1' | C2' | O2' | 109.2° | 110.5° |
| C1' | C2' | C3' | 100.7° | 104.2° |
| C1' | C2' | H2' | 111.5° | 110.5° |
| O4' | C1' | H1' | 105.5° | 110.0° |
| C1' | O4' | C4' | 113.2° | 107.0° |
| O2' | C2' | C3' | 112.5° | 110.5° |
| O2' | C2' | H2' | 111.9° | 110.5° |
| C2' | O2' | HO2' | 109.5° | 114.0° |
| C3' | C2' | H2' | 110.6° | 110.5° |
| C2' | C3' | O3' | 106.3° | 110.9° |
| C2' | C3' | C4' | 110.2° | 102.1° |
| C2' | C3' | H3' | 111.6° | 110.9° |
| O3' | C3' | C4' | 103.3° | 110.9° |
| O3' | C3' | H3' | 113.1° | 110.8° |
| C3' | O3' | HO3' | 109.5° | 114.0° |
| C4' | C3' | H3' | 111.9° | 110.9° |
| C3' | C4' | O4' | 100.8° | 103.5° |
| C3' | C4' | C5' | 119.2° | 110.6° |
| C3' | C4' | H4' | 107.0° | 110.6° |
| O4' | C4' | C5' | 114.3° | 110.6° |
| O4' | C4' | H4' | 108.1° | 110.7° |
| C5' | C4' | H4' | 106.8° | 110.7° |
| C4' | C5' | H5'1 | 109.5° | 109.5° |
| C4' | C5' | H5'2 | 109.5° | 109.4° |
| C4' | C5' | H5'3 | 109.5° | 109.5° |
| H5'1 | C5' | H5'2 | 109.5° | 109.5° |
| H5'1 | C5' | H5'3 | 109.4° | 109.5° |
| H5'2 | C5' | H5'3 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | N3 | C1' | 177.2° | 179.9° |
| S1 | C2 | N3 | C4 | 0.9° | 0.0° |
| C2 | S1 | C5 | C4 | 0.2° | 0.0° |
| C2 | S1 | C5 | H5 | 179.8° | 179.9° |
| S1 | C2 | C1' | C2' | 36.0° | 75.0° |
| S1 | C2 | C1' | O4' | 159.5° | 42.8° |
| S1 | C2 | C1' | H1' | 88.8° | 164.0° |
| C5 | S1 | C2 | N3 | 0.5° | 0.0° |
| C5 | S1 | C2 | C1' | 176.2° | 179.9° |
| S1 | C5 | C4 | N3 | 0.9° | 0.0° |
| S1 | C5 | C4 | H5 | 180.0° | 179.9° |
| S1 | C5 | C4 | C6 | 177.0° | 180.0° |
| C2 | N3 | C4 | C5 | 1.3° | 0.0° |
| C2 | N3 | C4 | C6 | 176.9° | 180.0° |
| N3 | C2 | C1' | C2' | 147.4° | 105.0° |
| N3 | C2 | C1' | O4' | 23.9° | 137.2° |
| N3 | C2 | C1' | H1' | 87.8° | 16.1° |
| C1' | C2 | N3 | C4 | 176.3° | 180.0° |
| C2 | C1' | C2' | O4' | 124.4° | 119.4° |
| C2 | C1' | C2' | H1' | 124.9° | 121.0° |
| C2 | C1' | O4' | H1' | 111.7° | 121.1° |
| C2 | C1' | C2' | O2' | 85.1° | 119.9° |
| C2 | C1' | C2' | C3' | 156.4° | 121.4° |
| C2 | C1' | C2' | H2' | 39.1° | 2.7° |
| C2 | C1' | O4' | C4' | 168.2° | 146.0° |
| N3 | C4 | C5 | C6 | 177.9° | 180.0° |
| N3 | C4 | C5 | H5 | 179.1° | 180.0° |
| N3 | C4 | C6 | O6 | 177.1° | 180.0° |
| N3 | C4 | C6 | N6 | 2.9° | 0.0° |
| C5 | C4 | C6 | O6 | 1.0° | 0.0° |
| C5 | C4 | C6 | N6 | 178.9° | 180.0° |
| C6 | C4 | C5 | H5 | 3.0° | 0.1° |
| C4 | C6 | O6 | N6 | 180.0° | 180.0° |
| C4 | C6 | N6 | HN61 | 180.0° | 0.0° |
| C4 | C6 | N6 | HN62 | 0.0° | 180.0° |
| O6 | C6 | N6 | HN61 | 0.0° | 180.0° |
| O6 | C6 | N6 | HN62 | 180.0° | 0.0° |
| C6 | N6 | HN61 | HN62 | 180.0° | 180.0° |
| C2' | C1' | O4' | H1' | 110.7° | 119.5° |
| C1' | C2' | O2' | C3' | 110.8° | 114.8° |
| C1' | C2' | O2' | H2' | 123.9° | 122.6° |
| C1' | C2' | C3' | H2' | 118.0° | 118.7° |
| C1' | C2' | O2' | HO2' | 180.0° | 61.5° |
| C1' | C2' | C3' | O3' | 85.2° | 139.1° |
| C1' | C2' | C3' | C4' | 26.1° | 20.9° |
| C1' | C2' | C3' | H3' | 151.2° | 97.3° |
| C2' | C1' | O4' | C4' | 30.6° | 26.6° |
| O4' | C1' | C2' | O2' | 150.5° | 120.7° |
| O4' | C1' | C2' | C3' | 32.0° | 2.0° |
| O4' | C1' | C2' | H2' | 85.3° | 116.7° |
| C1' | O4' | C4' | C3' | 13.1° | 40.1° |
| C1' | O4' | C4' | C5' | 142.3° | 158.5° |
| C1' | O4' | C4' | H4' | 98.9° | 78.4° |
| H1' | C1' | C2' | O2' | 39.8° | 1.1° |
| H1' | C1' | C2' | C3' | 78.7° | 117.6° |
| H1' | C1' | C2' | H2' | 163.9° | 123.7° |
| H1' | C1' | O4' | C4' | 80.1° | 93.0° |
| O2' | C2' | C3' | H2' | 125.9° | 122.6° |
| O2' | C2' | C3' | O3' | 30.9° | 20.4° |
| O2' | C2' | C3' | C4' | 142.2° | 97.8° |
| O2' | C2' | C3' | H3' | 92.8° | 144.0° |
| C3' | C2' | O2' | HO2' | 69.1° | 176.3° |
| C2' | C3' | O3' | C4' | 116.0° | 112.7° |
| C2' | C3' | O3' | H3' | 122.8° | 123.7° |
| C2' | C3' | C4' | H3' | 124.9° | 118.2° |
| C2' | C3' | O3' | HO3' | 180.0° | 180.0° |
| C2' | C3' | C4' | O4' | 8.7° | 37.1° |
| C2' | C3' | C4' | C5' | 117.2° | 155.5° |
| C2' | C3' | C4' | H4' | 121.6° | 81.5° |
| H2' | C2' | O2' | HO2' | 56.1° | 61.1° |
| H2' | C2' | C3' | O3' | 156.9° | 102.2° |
| H2' | C2' | C3' | C4' | 91.8° | 139.6° |
| H2' | C2' | C3' | H3' | 33.2° | 21.4° |
| O3' | C3' | C4' | H3' | 121.9° | 123.6° |
| O3' | C3' | C4' | O4' | 104.5° | 155.3° |
| O3' | C3' | C4' | C5' | 129.6° | 86.3° |
| O3' | C3' | C4' | H4' | 8.4° | 36.7° |
| C4' | C3' | O3' | HO3' | 64.0° | 67.3° |
| C3' | C4' | O4' | C5' | 129.2° | 118.4° |
| C3' | C4' | O4' | H4' | 112.1° | 118.5° |
| C3' | C4' | C5' | H4' | 121.2° | 123.0° |
| C3' | C4' | C5' | H5'1 | 180.0° | 60.0° |
| C3' | C4' | C5' | H5'2 | 60.0° | 180.0° |
| C3' | C4' | C5' | H5'3 | 60.0° | 60.1° |
| H3' | C3' | O3' | HO3' | 57.2° | 56.3° |
| H3' | C3' | C4' | O4' | 133.6° | 81.2° |
| H3' | C3' | C4' | C5' | 7.6° | 37.3° |
| H3' | C3' | C4' | H4' | 113.5° | 160.3° |
| O4' | C4' | C5' | H4' | 119.5° | 123.0° |
| O4' | C4' | C5' | H5'1 | 60.7° | 54.0° |
| O4' | C4' | C5' | H5'2 | 179.3° | 66.0° |
| O4' | C4' | C5' | H5'3 | 59.3° | 174.1° |
| C4' | C5' | H5'1 | H5'2 | 120.0° | 120.0° |
| C4' | C5' | H5'1 | H5'3 | 120.0° | 120.0° |
| C4' | C5' | H5'2 | H5'3 | 120.0° | 119.9° |
| H4' | C4' | C5' | H5'1 | 58.8° | 177.1° |
| H4' | C4' | C5' | H5'2 | 61.3° | 57.0° |
| H4' | C4' | C5' | H5'3 | 178.8° | 62.9° |
| H5'1 | C5' | H5'2 | H5'3 | 120.0° | 120.0° |
