MSN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N5 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.55Å | 1.52Å | |
| C5 | C1 | sing | 1.54Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N5 | HN51 | sing | 1.01Å | 1.00Å | |
| N5 | HN52 | sing | 1.01Å | 1.00Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.55Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.54Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | S6 | sing | 1.81Å | 1.80Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| S6 | C7 | sing | 1.81Å | 1.80Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C5 | C4 | 107.0° | 110.6° |
| N5 | C5 | C1 | 109.9° | 110.5° |
| N5 | C5 | H5 | 109.8° | 110.5° |
| C5 | N5 | HN51 | 109.5° | 106.7° |
| C5 | N5 | HN52 | 109.5° | 106.7° |
| C4 | C5 | C1 | 106.0° | 104.2° |
| C4 | C5 | H5 | 113.4° | 110.5° |
| C5 | C4 | O4 | 114.5° | 110.7° |
| C5 | C4 | C3 | 101.9° | 102.8° |
| C5 | C4 | H4 | 113.3° | 110.7° |
| C1 | C5 | H5 | 110.6° | 110.4° |
| C5 | C1 | C2 | 107.4° | 106.6° |
| C5 | C1 | S6 | 103.5° | 110.1° |
| C5 | C1 | H1 | 114.1° | 110.0° |
| HN51 | N5 | HN52 | 109.4° | 106.7° |
| O4 | C4 | C3 | 114.9° | 111.0° |
| O4 | C4 | H4 | 99.9° | 110.7° |
| C4 | O4 | HO4 | 109.5° | 106.8° |
| C3 | C4 | H4 | 112.9° | 110.7° |
| C4 | C3 | O3 | 113.8° | 110.5° |
| C4 | C3 | C2 | 113.0° | 104.2° |
| C4 | C3 | H3 | 103.2° | 110.5° |
| O3 | C3 | C2 | 107.4° | 110.6° |
| O3 | C3 | H3 | 109.3° | 110.5° |
| C3 | O3 | HO3 | 109.5° | 106.9° |
| C2 | C3 | H3 | 110.1° | 110.5° |
| C3 | C2 | O2 | 123.5° | 110.1° |
| C3 | C2 | C1 | 95.7° | 106.5° |
| C3 | C2 | H2 | 115.5° | 110.0° |
| O2 | C2 | C1 | 121.4° | 110.1° |
| O2 | C2 | H2 | 84.8° | 110.0° |
| C2 | O2 | HO2 | 109.5° | 106.8° |
| C1 | C2 | H2 | 117.9° | 110.0° |
| C2 | C1 | S6 | 108.3° | 110.0° |
| C2 | C1 | H1 | 109.8° | 110.0° |
| S6 | C1 | H1 | 113.3° | 110.0° |
| C1 | S6 | C7 | 103.9° | 100.0° |
| S6 | C7 | H71 | 109.5° | 109.5° |
| S6 | C7 | H72 | 109.5° | 109.5° |
| S6 | C7 | H73 | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H71 | C7 | H73 | 109.4° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C5 | C4 | C1 | 117.3° | 118.7° |
| N5 | C5 | C4 | H5 | 121.2° | 122.7° |
| N5 | C5 | C1 | H5 | 121.4° | 122.5° |
| C5 | N5 | HN51 | HN52 | 120.0° | 113.7° |
| N5 | C5 | C4 | O4 | 4.6° | 38.1° |
| N5 | C5 | C4 | C3 | 129.3° | 156.7° |
| N5 | C5 | C4 | H4 | 109.1° | 85.0° |
| N5 | C5 | C1 | C2 | 149.4° | 142.4° |
| N5 | C5 | C1 | S6 | 96.2° | 98.3° |
| N5 | C5 | C1 | H1 | 27.4° | 23.1° |
| C4 | C5 | C1 | H5 | 123.3° | 118.7° |
| C4 | C5 | N5 | HN51 | 96.5° | 65.2° |
| C4 | C5 | N5 | HN52 | 23.5° | 179.0° |
| C5 | C4 | O4 | C3 | 117.5° | 113.5° |
| C5 | C4 | O4 | H4 | 121.4° | 123.2° |
| C5 | C4 | C3 | H4 | 121.9° | 118.3° |
| C5 | C4 | O4 | HO4 | 83.1° | 180.0° |
| C5 | C4 | C3 | O3 | 108.8° | 156.8° |
| C5 | C4 | C3 | C2 | 14.0° | 38.0° |
| C5 | C4 | C3 | H3 | 132.9° | 80.7° |
| C4 | C5 | C1 | C2 | 34.1° | 23.5° |
| C4 | C5 | C1 | S6 | 148.5° | 142.9° |
| C4 | C5 | C1 | H1 | 87.9° | 95.7° |
| C1 | C5 | N5 | HN51 | 18.2° | 180.0° |
| C1 | C5 | N5 | HN52 | 138.2° | 66.2° |
| C1 | C5 | C4 | O4 | 112.7° | 80.6° |
| C1 | C5 | C4 | C3 | 12.0° | 38.0° |
| C1 | C5 | C4 | H4 | 133.6° | 156.2° |
| C5 | C1 | C2 | C3 | 39.0° | 0.1° |
| C5 | C1 | C2 | O2 | 174.4° | 119.3° |
| C5 | C1 | C2 | S6 | 111.2° | 119.3° |
| C5 | C1 | C2 | H1 | 124.6° | 119.3° |
| C5 | C1 | C2 | H2 | 83.8° | 119.3° |
| C5 | C1 | S6 | H1 | 124.2° | 121.4° |
| C5 | C1 | S6 | C7 | 52.3° | 175.7° |
| H5 | C5 | N5 | HN51 | 140.1° | 57.5° |
| H5 | C5 | N5 | HN52 | 99.9° | 56.3° |
| H5 | C5 | C4 | O4 | 125.7° | 160.8° |
| H5 | C5 | C4 | C3 | 109.6° | 80.7° |
| H5 | C5 | C4 | H4 | 12.1° | 37.6° |
| H5 | C5 | C1 | C2 | 89.2° | 95.1° |
| H5 | C5 | C1 | S6 | 25.2° | 24.2° |
| H5 | C5 | C1 | H1 | 148.8° | 145.6° |
| O4 | C4 | C3 | H4 | 113.6° | 123.3° |
| O4 | C4 | C3 | O3 | 15.7° | 38.4° |
| O4 | C4 | C3 | C2 | 138.5° | 80.4° |
| O4 | C4 | C3 | H3 | 102.6° | 160.9° |
| C3 | C4 | O4 | HO4 | 34.4° | 66.6° |
| C4 | C3 | O3 | C2 | 125.8° | 114.8° |
| C4 | C3 | O3 | H3 | 114.7° | 122.5° |
| C4 | C3 | C2 | H3 | 114.8° | 118.7° |
| C4 | C3 | O3 | HO3 | 177.2° | 61.4° |
| C4 | C3 | C2 | O2 | 166.6° | 95.7° |
| C4 | C3 | C2 | C1 | 32.6° | 23.7° |
| C4 | C3 | C2 | H2 | 92.2° | 142.9° |
| H4 | C4 | O4 | HO4 | 155.5° | 56.8° |
| H4 | C4 | C3 | O3 | 129.3° | 85.0° |
| H4 | C4 | C3 | C2 | 107.9° | 156.3° |
| H4 | C4 | C3 | H3 | 11.0° | 37.5° |
| O3 | C3 | C2 | H3 | 118.9° | 122.6° |
| O3 | C3 | C2 | O2 | 40.3° | 23.0° |
| O3 | C3 | C2 | C1 | 93.7° | 142.4° |
| O3 | C3 | C2 | H2 | 141.6° | 98.4° |
| C2 | C3 | O3 | HO3 | 57.0° | 176.2° |
| C3 | C2 | O2 | C1 | 123.1° | 117.2° |
| C3 | C2 | O2 | H2 | 117.2° | 121.4° |
| C3 | C2 | C1 | H2 | 122.9° | 119.2° |
| C3 | C2 | O2 | HO2 | 99.0° | 61.4° |
| C3 | C2 | C1 | S6 | 150.2° | 119.2° |
| C3 | C2 | C1 | H1 | 85.6° | 119.4° |
| H3 | C3 | O3 | HO3 | 62.5° | 61.1° |
| H3 | C3 | C2 | O2 | 78.6° | 145.6° |
| H3 | C3 | C2 | C1 | 147.3° | 95.0° |
| H3 | C3 | C2 | H2 | 22.6° | 24.2° |
| O2 | C2 | C1 | H2 | 101.7° | 121.5° |
| O2 | C2 | C1 | S6 | 74.4° | 121.4° |
| O2 | C2 | C1 | H1 | 49.8° | 0.0° |
| C1 | C2 | O2 | HO2 | 137.9° | 178.6° |
| C2 | C1 | S6 | H1 | 122.0° | 121.4° |
| C2 | C1 | S6 | C7 | 166.1° | 67.1° |
| H2 | C2 | O2 | HO2 | 18.2° | 59.9° |
| H2 | C2 | C1 | S6 | 27.3° | 0.1° |
| H2 | C2 | C1 | H1 | 151.5° | 121.4° |
| C1 | S6 | C7 | H71 | 75.9° | 180.0° |
| C1 | S6 | C7 | H72 | 44.1° | 60.0° |
| C1 | S6 | C7 | H73 | 164.1° | 60.0° |
| H1 | C1 | S6 | C7 | 71.9° | 54.3° |
| S6 | C7 | H71 | H72 | 120.0° | 120.0° |
| S6 | C7 | H71 | H73 | 120.0° | 120.0° |
| S6 | C7 | H72 | H73 | 120.0° | 120.0° |
| H71 | C7 | H72 | H73 | 120.0° | 119.9° |
