NES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C7 | sing | 1.47Å | 1.47Å | |
| N4 | C3 | sing | 1.47Å | 1.47Å | |
| N4 | HN4 | sing | 1.01Å | 1.02Å | |
| C7 | C8 | sing | 1.53Å | 1.46Å | |
| C7 | HC71 | sing | 1.09Å | 1.11Å | |
| C7 | HC72 | sing | 1.09Å | 1.12Å | |
| C8 | S | sing | 1.81Å | 1.79Å | |
| C8 | HC81 | sing | 1.09Å | 1.11Å | |
| C8 | HC82 | sing | 1.09Å | 1.11Å | |
| S | O1S | sing | 1.52Å | 1.46Å | |
| S | O2S | doub | 1.42Å | 1.44Å | |
| S | O3S | doub | 1.42Å | 1.45Å | |
| O1S | HXT | sing | 0.97Å | 0.95Å | |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | HC21 | sing | 1.09Å | 1.11Å | |
| C2 | HC22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.58Å | |
| C3 | C6 | sing | 1.53Å | 1.56Å | |
| C4 | O5 | sing | 1.43Å | 1.46Å | |
| C4 | HC41 | sing | 1.09Å | 1.11Å | |
| C4 | HC42 | sing | 1.09Å | 1.12Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | O7 | sing | 1.43Å | 1.44Å | |
| C6 | HC61 | sing | 1.09Å | 1.12Å | |
| C6 | HC62 | sing | 1.09Å | 1.12Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N4 | C3 | 116.0° | 106.7° |
| C7 | N4 | HN4 | 109.9° | 106.7° |
| N4 | C7 | C8 | 107.8° | 109.5° |
| N4 | C7 | HC71 | 112.8° | 109.5° |
| N4 | C7 | HC72 | 112.8° | 109.5° |
| C3 | N4 | HN4 | 109.8° | 106.7° |
| N4 | C3 | C2 | 105.3° | 109.5° |
| N4 | C3 | C4 | 102.0° | 109.5° |
| N4 | C3 | C6 | 114.3° | 109.4° |
| C8 | C7 | HC71 | 112.8° | 109.5° |
| C8 | C7 | HC72 | 112.8° | 109.4° |
| C7 | C8 | S | 108.1° | 109.5° |
| C7 | C8 | HC81 | 112.7° | 109.5° |
| C7 | C8 | HC82 | 112.7° | 109.4° |
| HC71 | C7 | HC72 | 97.6° | 109.4° |
| S | C8 | HC81 | 112.7° | 109.5° |
| S | C8 | HC82 | 112.7° | 109.4° |
| C8 | S | O1S | 104.7° | 103.2° |
| C8 | S | O2S | 105.7° | 111.6° |
| C8 | S | O3S | 103.8° | 111.6° |
| HC81 | C8 | HC82 | 97.8° | 109.4° |
| O1S | S | O2S | 113.1° | 102.8° |
| O1S | S | O3S | 112.8° | 102.8° |
| S | O1S | HXT | 104.8° | 106.9° |
| O2S | S | O3S | 115.5° | 122.1° |
| C2 | O1 | HO1 | 114.3° | 106.8° |
| O1 | C2 | C3 | 114.2° | 109.5° |
| O1 | C2 | HC21 | 110.5° | 109.5° |
| O1 | C2 | HC22 | 110.5° | 109.5° |
| C3 | C2 | HC21 | 110.4° | 109.5° |
| C3 | C2 | HC22 | 110.4° | 109.4° |
| C2 | C3 | C4 | 116.8° | 109.5° |
| C2 | C3 | C6 | 109.8° | 109.5° |
| HC21 | C2 | HC22 | 99.9° | 109.4° |
| C4 | C3 | C6 | 108.7° | 109.5° |
| C3 | C4 | O5 | 112.6° | 109.4° |
| C3 | C4 | HC41 | 111.1° | 109.5° |
| C3 | C4 | HC42 | 111.1° | 109.5° |
| C3 | C6 | O7 | 116.8° | 109.5° |
| C3 | C6 | HC61 | 109.6° | 109.5° |
| C3 | C6 | HC62 | 109.6° | 109.4° |
| O5 | C4 | HC41 | 111.1° | 109.5° |
| O5 | C4 | HC42 | 111.0° | 109.5° |
| C4 | O5 | HO5 | 112.6° | 106.8° |
| HC41 | C4 | HC42 | 99.3° | 109.5° |
| O7 | C6 | HC61 | 109.6° | 109.4° |
| O7 | C6 | HC62 | 109.5° | 109.4° |
| C6 | O7 | HO7 | 116.8° | 106.9° |
| HC61 | C6 | HC62 | 100.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N4 | C3 | HN4 | 125.3° | 113.8° |
| N4 | C7 | C8 | HC71 | 125.3° | 120.0° |
| N4 | C7 | C8 | HC72 | 125.3° | 120.0° |
| N4 | C7 | HC71 | HC72 | 118.7° | 120.0° |
| N4 | C7 | C8 | S | 82.4° | 180.0° |
| N4 | C7 | C8 | HC81 | 42.8° | 60.0° |
| N4 | C7 | C8 | HC82 | 152.3° | 60.0° |
| C7 | N4 | C3 | C2 | 94.1° | 180.0° |
| C7 | N4 | C3 | C4 | 28.2° | 60.0° |
| C7 | N4 | C3 | C6 | 145.3° | 60.0° |
| C3 | N4 | C7 | C8 | 166.2° | 180.0° |
| C3 | N4 | C7 | HC71 | 40.9° | 60.0° |
| C3 | N4 | C7 | HC72 | 68.6° | 60.0° |
| N4 | C3 | C2 | O1 | 70.5° | 60.0° |
| N4 | C3 | C2 | C4 | 112.2° | 120.0° |
| N4 | C3 | C2 | C6 | 123.4° | 120.0° |
| N4 | C3 | C2 | HC21 | 54.7° | 180.0° |
| N4 | C3 | C2 | HC22 | 164.3° | 60.0° |
| N4 | C3 | C4 | C6 | 121.0° | 119.9° |
| N4 | C3 | C4 | O5 | 67.3° | 60.0° |
| N4 | C3 | C4 | HC41 | 58.0° | 180.0° |
| N4 | C3 | C4 | HC42 | 167.5° | 60.0° |
| N4 | C3 | C6 | O7 | 171.0° | 60.0° |
| N4 | C3 | C6 | HC61 | 63.7° | 60.0° |
| N4 | C3 | C6 | HC62 | 45.8° | 180.0° |
| HN4 | N4 | C7 | C8 | 68.6° | 66.2° |
| HN4 | N4 | C7 | HC71 | 166.1° | 173.7° |
| HN4 | N4 | C7 | HC72 | 56.7° | 53.8° |
| HN4 | N4 | C3 | C2 | 140.6° | 66.2° |
| HN4 | N4 | C3 | C4 | 97.0° | 173.8° |
| HN4 | N4 | C3 | C6 | 20.0° | 53.8° |
| C8 | C7 | HC71 | HC72 | 118.7° | 120.0° |
| C7 | C8 | S | HC81 | 125.2° | 120.1° |
| C7 | C8 | S | HC82 | 125.2° | 120.0° |
| C7 | C8 | HC81 | HC82 | 118.6° | 120.0° |
| C7 | C8 | S | O1S | 29.9° | 180.0° |
| C7 | C8 | S | O2S | 89.7° | 70.3° |
| C7 | C8 | S | O3S | 148.4° | 70.3° |
| HC71 | C7 | C8 | S | 152.3° | 60.0° |
| HC71 | C7 | C8 | HC81 | 82.5° | NaN° |
| HC71 | C7 | C8 | HC82 | 27.0° | 60.0° |
| HC72 | C7 | C8 | S | 42.8° | 60.0° |
| HC72 | C7 | C8 | HC81 | 168.0° | 60.0° |
| HC72 | C7 | C8 | HC82 | 82.4° | 180.0° |
| S | C8 | HC81 | HC82 | 118.6° | 120.0° |
| C8 | S | O1S | O2S | 114.5° | 116.2° |
| C8 | S | O1S | O3S | 112.2° | 116.2° |
| C8 | S | O2S | O3S | 114.0° | 135.8° |
| C8 | S | O1S | HXT | 180.0° | 180.0° |
| HC81 | C8 | S | O1S | 95.3° | 60.0° |
| HC81 | C8 | S | O2S | 145.0° | 169.7° |
| HC81 | C8 | S | O3S | 23.1° | 49.8° |
| HC82 | C8 | S | O1S | 155.1° | 60.0° |
| HC82 | C8 | S | O2S | 35.5° | 49.7° |
| HC82 | C8 | S | O3S | 86.4° | 169.7° |
| O1S | S | O2S | O3S | 132.0° | 114.2° |
| O2S | S | O1S | HXT | 65.5° | 63.8° |
| O3S | S | O1S | HXT | 67.8° | 63.8° |
| O1 | C2 | C3 | HC21 | 125.2° | 120.0° |
| O1 | C2 | C3 | HC22 | 125.2° | 120.0° |
| O1 | C2 | HC21 | HC22 | 116.3° | 120.0° |
| O1 | C2 | C3 | C4 | 177.2° | 60.0° |
| O1 | C2 | C3 | C6 | 52.9° | 180.0° |
| HO1 | O1 | C2 | C3 | 180.0° | 180.0° |
| HO1 | O1 | C2 | HC21 | 54.8° | 60.0° |
| HO1 | O1 | C2 | HC22 | 54.7° | 60.0° |
| C3 | C2 | HC21 | HC22 | 116.3° | 120.0° |
| C2 | C3 | C4 | C6 | 124.9° | 120.0° |
| C2 | C3 | C4 | O5 | 178.6° | 60.0° |
| C2 | C3 | C4 | HC41 | 56.1° | 60.0° |
| C2 | C3 | C4 | HC42 | 53.4° | 180.0° |
| C2 | C3 | C6 | O7 | 70.9° | 60.0° |
| C2 | C3 | C6 | HC61 | 54.3° | 180.0° |
| C2 | C3 | C6 | HC62 | 163.8° | 60.0° |
| HC21 | C2 | C3 | C4 | 57.5° | 60.0° |
| HC21 | C2 | C3 | C6 | 178.2° | 60.0° |
| HC22 | C2 | C3 | C4 | 52.0° | 180.0° |
| HC22 | C2 | C3 | C6 | 72.3° | 60.0° |
| C3 | C4 | O5 | HC41 | 125.3° | 120.0° |
| C3 | C4 | O5 | HC42 | 125.2° | 120.0° |
| C3 | C4 | HC41 | HC42 | 117.0° | 120.0° |
| C3 | C4 | O5 | HO5 | 180.0° | 180.0° |
| C4 | C3 | C6 | O7 | 57.9° | 180.0° |
| C4 | C3 | C6 | HC61 | 176.8° | 60.0° |
| C4 | C3 | C6 | HC62 | 67.3° | 60.1° |
| C6 | C3 | C4 | O5 | 53.7° | 180.0° |
| C6 | C3 | C4 | HC41 | 179.0° | 60.0° |
| C6 | C3 | C4 | HC42 | 71.5° | 60.0° |
| C3 | C6 | O7 | HC61 | 125.3° | 120.1° |
| C3 | C6 | O7 | HC62 | 125.3° | 120.0° |
| C3 | C6 | HC61 | HC62 | 115.4° | 120.0° |
| C3 | C6 | O7 | HO7 | 180.0° | 180.0° |
| O5 | C4 | HC41 | HC42 | 116.9° | 120.0° |
| HC41 | C4 | O5 | HO5 | 54.8° | 60.0° |
| HC42 | C4 | O5 | HO5 | 54.7° | 60.0° |
| O7 | C6 | HC61 | HC62 | 115.3° | 119.9° |
| HC61 | C6 | O7 | HO7 | 54.7° | 60.0° |
| HC62 | C6 | O7 | HO7 | 54.7° | 60.0° |
