NDS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S1 | sing | 1.45Å | 1.48Å | |
| S1 | O1 | doub | 1.46Å | 1.48Å | |
| S1 | O2 | doub | 1.45Å | 1.47Å | |
| S1 | C4 | sing | 1.81Å | 1.66Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C2 | N1 | sing | 1.47Å | 1.49Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| N1 | C1 | sing | 1.47Å | 1.48Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.47Å | 1.48Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S1 | O1 | 113.5° | 109.6° |
| O3 | S1 | O2 | 108.9° | 109.6° |
| O3 | S1 | C4 | 108.0° | 109.3° |
| O1 | S1 | O2 | 107.4° | 109.7° |
| O1 | S1 | C4 | 107.1° | 109.3° |
| O2 | S1 | C4 | 111.9° | 109.3° |
| S1 | C4 | C3 | 110.9° | 109.5° |
| S1 | C4 | H41 | 109.0° | 109.5° |
| S1 | C4 | H42 | 108.6° | 109.5° |
| C3 | C4 | H41 | 109.0° | 109.5° |
| C3 | C4 | H42 | 108.7° | 109.5° |
| C4 | C3 | C2 | 113.8° | 109.5° |
| C4 | C3 | H31 | 108.1° | 109.5° |
| C4 | C3 | H32 | 107.1° | 109.5° |
| H41 | C4 | H42 | 110.6° | 109.4° |
| C2 | C3 | H31 | 108.0° | 109.4° |
| C2 | C3 | H32 | 107.1° | 109.4° |
| C3 | C2 | N1 | 118.1° | 109.5° |
| C3 | C2 | H21 | 106.7° | 109.4° |
| C3 | C2 | H22 | 104.7° | 109.4° |
| H31 | C3 | H32 | 113.0° | 109.5° |
| N1 | C2 | H21 | 106.7° | 109.5° |
| N1 | C2 | H22 | 104.7° | 109.5° |
| C2 | N1 | C1 | 108.7° | 109.5° |
| C2 | N1 | C7 | 110.6° | 109.5° |
| C2 | N1 | C5 | 110.0° | 109.5° |
| H21 | C2 | H22 | 116.5° | 109.4° |
| C1 | N1 | C7 | 108.1° | 109.4° |
| C1 | N1 | C5 | 107.0° | 109.4° |
| N1 | C1 | H11 | 109.5° | 109.5° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| N1 | C1 | H13 | 109.5° | 109.5° |
| C7 | N1 | C5 | 112.2° | 109.5° |
| N1 | C7 | H71 | 109.5° | 109.5° |
| N1 | C7 | H72 | 109.5° | 109.5° |
| N1 | C7 | H73 | 109.5° | 109.4° |
| N1 | C5 | C6 | 114.5° | 109.5° |
| N1 | C5 | H51 | 107.8° | 109.5° |
| N1 | C5 | H52 | 106.7° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H71 | C7 | H73 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.4° |
| C6 | C5 | H51 | 107.8° | 109.5° |
| C6 | C5 | H52 | 106.7° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| C5 | C6 | H63 | 109.4° | 109.4° |
| H51 | C5 | H52 | 113.5° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.4° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S1 | O1 | O2 | 120.5° | 120.4° |
| O3 | S1 | O1 | C4 | 119.2° | 119.8° |
| O3 | S1 | O2 | C4 | 119.3° | 119.8° |
| O3 | S1 | C4 | C3 | 40.0° | 60.0° |
| O3 | S1 | C4 | H41 | 80.0° | 180.0° |
| O3 | S1 | C4 | H42 | 159.4° | 60.0° |
| O1 | S1 | O2 | C4 | 117.3° | 119.8° |
| O1 | S1 | C4 | C3 | 162.7° | 60.0° |
| O1 | S1 | C4 | H41 | 42.7° | 60.1° |
| O1 | S1 | C4 | H42 | 77.9° | 180.0° |
| O2 | S1 | C4 | C3 | 79.9° | 180.0° |
| O2 | S1 | C4 | H41 | 160.1° | 60.0° |
| O2 | S1 | C4 | H42 | 39.5° | 60.0° |
| S1 | C4 | C3 | H41 | 120.0° | 120.1° |
| S1 | C4 | C3 | H42 | 119.4° | 120.0° |
| S1 | C4 | H41 | H42 | 119.4° | 120.0° |
| S1 | C4 | C3 | C2 | 162.4° | 180.0° |
| S1 | C4 | C3 | H31 | 77.6° | 60.0° |
| S1 | C4 | C3 | H32 | 44.3° | 60.0° |
| C3 | C4 | H41 | H42 | 119.4° | 120.0° |
| C4 | C3 | C2 | H31 | 120.0° | 120.0° |
| C4 | C3 | C2 | H32 | 118.1° | 120.1° |
| C4 | C3 | H31 | H32 | 118.2° | 120.1° |
| C4 | C3 | C2 | N1 | 74.0° | 180.0° |
| C4 | C3 | C2 | H21 | 46.1° | 59.9° |
| C4 | C3 | C2 | H22 | 170.1° | 59.9° |
| H41 | C4 | C3 | C2 | 42.4° | 60.0° |
| H41 | C4 | C3 | H31 | 162.4° | 179.9° |
| H41 | C4 | C3 | H32 | 75.7° | 60.0° |
| H42 | C4 | C3 | C2 | 78.2° | 60.0° |
| H42 | C4 | C3 | H31 | 41.8° | 60.0° |
| H42 | C4 | C3 | H32 | 163.7° | 180.0° |
| C2 | C3 | H31 | H32 | 118.2° | 119.9° |
| C3 | C2 | N1 | H21 | 120.0° | 120.0° |
| C3 | C2 | N1 | H22 | 115.9° | 120.0° |
| C3 | C2 | H21 | H22 | 116.4° | 119.9° |
| C3 | C2 | N1 | C1 | 155.5° | 60.0° |
| C3 | C2 | N1 | C7 | 37.0° | 60.0° |
| C3 | C2 | N1 | C5 | 87.6° | 180.0° |
| H31 | C3 | C2 | N1 | 166.0° | 60.0° |
| H31 | C3 | C2 | H21 | 73.9° | 180.0° |
| H31 | C3 | C2 | H22 | 50.1° | 60.1° |
| H32 | C3 | C2 | N1 | 44.1° | 60.0° |
| H32 | C3 | C2 | H21 | 164.1° | 60.1° |
| H32 | C3 | C2 | H22 | 71.8° | NaN° |
| N1 | C2 | H21 | H22 | 116.4° | 120.1° |
| C2 | N1 | C1 | C7 | 120.1° | 120.0° |
| C2 | N1 | C1 | C5 | 118.8° | 120.0° |
| C2 | N1 | C7 | C5 | 123.3° | 120.1° |
| C2 | N1 | C1 | H11 | 173.1° | 60.0° |
| C2 | N1 | C1 | H12 | 66.9° | 60.0° |
| C2 | N1 | C1 | H13 | 53.1° | 180.0° |
| C2 | N1 | C7 | H71 | 29.5° | 179.9° |
| C2 | N1 | C7 | H72 | 90.5° | 59.9° |
| C2 | N1 | C7 | H73 | 149.5° | 60.0° |
| C2 | N1 | C5 | C6 | 174.0° | 180.0° |
| C2 | N1 | C5 | H51 | 66.0° | 60.0° |
| C2 | N1 | C5 | H52 | 56.3° | 60.0° |
| H21 | C2 | N1 | C1 | 84.4° | 60.0° |
| H21 | C2 | N1 | C7 | 157.0° | 180.0° |
| H21 | C2 | N1 | C5 | 32.5° | 60.0° |
| H22 | C2 | N1 | C1 | 39.6° | 180.0° |
| H22 | C2 | N1 | C7 | 78.9° | 60.0° |
| H22 | C2 | N1 | C5 | 156.5° | 60.0° |
| C1 | N1 | C7 | C5 | 117.8° | 119.9° |
| N1 | C1 | H11 | H12 | 120.0° | 120.0° |
| N1 | C1 | H11 | H13 | 120.0° | 120.1° |
| N1 | C1 | H12 | H13 | 120.0° | 120.1° |
| C1 | N1 | C7 | H71 | 89.4° | 59.9° |
| C1 | N1 | C7 | H72 | 150.6° | 60.1° |
| C1 | N1 | C7 | H73 | 30.6° | 180.0° |
| C1 | N1 | C5 | C6 | 56.1° | 60.0° |
| C1 | N1 | C5 | H51 | 176.1° | 60.0° |
| C1 | N1 | C5 | H52 | 61.7° | 180.0° |
| C7 | N1 | C1 | H11 | 53.0° | 180.0° |
| C7 | N1 | C1 | H12 | 173.0° | 60.1° |
| C7 | N1 | C1 | H13 | 67.0° | 59.9° |
| N1 | C7 | H71 | H72 | 120.0° | 120.0° |
| N1 | C7 | H71 | H73 | 120.0° | 120.0° |
| N1 | C7 | H72 | H73 | 120.0° | 119.9° |
| C7 | N1 | C5 | C6 | 62.4° | 60.0° |
| C7 | N1 | C5 | H51 | 57.6° | 180.0° |
| C7 | N1 | C5 | H52 | 179.9° | 60.1° |
| C5 | N1 | C1 | H11 | 68.1° | 60.0° |
| C5 | N1 | C1 | H12 | 51.9° | 180.0° |
| C5 | N1 | C1 | H13 | 171.9° | 60.0° |
| C5 | N1 | C7 | H71 | 152.8° | 60.0° |
| C5 | N1 | C7 | H72 | 32.8° | 180.0° |
| C5 | N1 | C7 | H73 | 87.2° | 60.0° |
| N1 | C5 | C6 | H51 | 120.0° | 120.0° |
| N1 | C5 | C6 | H52 | 117.8° | 120.0° |
| N1 | C5 | H51 | H52 | 117.9° | 120.0° |
| N1 | C5 | C6 | H61 | 119.2° | 180.0° |
| N1 | C5 | C6 | H62 | 120.8° | 60.0° |
| N1 | C5 | C6 | H63 | 0.8° | 60.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H71 | C7 | H72 | H73 | 120.0° | 120.0° |
| C6 | C5 | H51 | H52 | 117.9° | 120.0° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H63 | 120.0° | 120.0° |
| C5 | C6 | H62 | H63 | 120.0° | 120.0° |
| H51 | C5 | C6 | H61 | 0.9° | 59.9° |
| H51 | C5 | C6 | H62 | 119.2° | 60.1° |
| H51 | C5 | C6 | H63 | 120.8° | 180.0° |
| H52 | C5 | C6 | H61 | 123.1° | 60.0° |
| H52 | C5 | C6 | H62 | 3.0° | 180.0° |
| H52 | C5 | C6 | H63 | 117.0° | 60.0° |
| H61 | C6 | H62 | H63 | 120.0° | 120.0° |
