NS4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.40Å | 1.33Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| S1 | N1 | sing | 1.66Å | 1.61Å | |
| S1 | O1 | doub | 1.42Å | 1.49Å | |
| S1 | O2 | doub | 1.42Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | O3 | doub | 1.22Å | 1.44Å | |
| N2 | O4 | sing | 1.22Å | 1.43Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | N2 | sing | 1.48Å | 1.32Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O5 | C2 | sing | 1.36Å | 1.35Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | S1 | sing | 1.81Å | 1.77Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C8 | O5 | sing | 1.43Å | 1.41Å | |
| C8 | C13 | sing | 1.53Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.53Å | 1.56Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.2° | 119.8° |
| C6 | C1 | N1 | 120.7° | 120.1° |
| C1 | C6 | C5 | 119.7° | 120.0° |
| C1 | C6 | H6 | 120.2° | 120.0° |
| C2 | C1 | N1 | 119.1° | 120.1° |
| C1 | C2 | C3 | 120.3° | 119.9° |
| C1 | C2 | O5 | 119.9° | 120.0° |
| C1 | N1 | HN1 | 106.5° | 120.0° |
| C1 | N1 | S1 | 118.6° | 120.0° |
| HN1 | N1 | S1 | 106.5° | 120.0° |
| N1 | S1 | O1 | 109.4° | 104.3° |
| N1 | S1 | O2 | 109.8° | 104.3° |
| N1 | S1 | C7 | 110.1° | 104.5° |
| O1 | S1 | O2 | 107.3° | 121.0° |
| O1 | S1 | C7 | 111.2° | 110.5° |
| O2 | S1 | C7 | 108.9° | 110.6° |
| C2 | C3 | C4 | 119.2° | 120.0° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C3 | C2 | O5 | 119.7° | 120.1° |
| O3 | N2 | O4 | 120.8° | 120.0° |
| O3 | N2 | C4 | 120.5° | 120.0° |
| O4 | N2 | C4 | 118.5° | 120.0° |
| C4 | C3 | H3 | 120.4° | 120.0° |
| C3 | C4 | N2 | 118.6° | 119.9° |
| C3 | C4 | C5 | 121.3° | 120.2° |
| N2 | C4 | C5 | 120.0° | 119.9° |
| C4 | C5 | H5 | 120.3° | 119.9° |
| C4 | C5 | C6 | 119.3° | 120.1° |
| H5 | C5 | C6 | 120.4° | 120.0° |
| C2 | O5 | C8 | 121.3° | 117.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| S1 | C7 | H7 | 109.5° | 109.5° |
| S1 | C7 | H7A | 109.4° | 109.5° |
| S1 | C7 | H7B | 109.5° | 109.4° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.4° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| O5 | C8 | C13 | 113.2° | 109.5° |
| O5 | C8 | H8 | 116.9° | 109.5° |
| O5 | C8 | C9 | 98.1° | 109.5° |
| C13 | C8 | H8 | 99.4° | 109.4° |
| C13 | C8 | C9 | 115.9° | 109.5° |
| C8 | C13 | C12 | 112.5° | 109.5° |
| C8 | C13 | H13 | 108.5° | 109.4° |
| C8 | C13 | H13A | 108.5° | 109.4° |
| H8 | C8 | C9 | 114.3° | 109.4° |
| C8 | C9 | C10 | 110.9° | 109.5° |
| C8 | C9 | H9 | 109.0° | 109.4° |
| C8 | C9 | H9A | 109.0° | 109.4° |
| C10 | C9 | H9 | 109.0° | 109.5° |
| C10 | C9 | H9A | 109.0° | 109.5° |
| C9 | C10 | C11 | 111.0° | 109.5° |
| C9 | C10 | H10 | 108.9° | 109.4° |
| C9 | C10 | H10A | 108.9° | 109.5° |
| H9 | C9 | H9A | 110.0° | 109.5° |
| C11 | C10 | H10 | 109.0° | 109.5° |
| C11 | C10 | H10A | 109.0° | 109.4° |
| C10 | C11 | C12 | 112.0° | 109.5° |
| C10 | C11 | H11 | 108.6° | 109.4° |
| C10 | C11 | H11A | 108.7° | 109.5° |
| H10 | C10 | H10A | 110.0° | 109.5° |
| C12 | C11 | H11 | 108.7° | 109.4° |
| C12 | C11 | H11A | 108.6° | 109.5° |
| C11 | C12 | H12 | 109.0° | 109.5° |
| C11 | C12 | H12A | 109.0° | 109.5° |
| C11 | C12 | C13 | 110.9° | 109.5° |
| H11 | C11 | H11A | 110.3° | 109.5° |
| H12 | C12 | H12A | 109.9° | 109.5° |
| H12 | C12 | C13 | 109.0° | 109.5° |
| H12A | C12 | C13 | 109.0° | 109.5° |
| C12 | C13 | H13 | 108.5° | 109.5° |
| C12 | C13 | H13A | 108.5° | 109.5° |
| H13 | C13 | H13A | 110.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | N1 | 179.4° | 179.7° |
| C6 | C1 | N1 | HN1 | 113.3° | 144.2° |
| C6 | C1 | N1 | S1 | 6.6° | 35.8° |
| C6 | C1 | C2 | C3 | 1.6° | 0.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C1 | C2 | O5 | 178.5° | 179.9° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C2 | C1 | N1 | HN1 | 66.1° | 36.1° |
| C2 | C1 | N1 | S1 | 174.0° | 144.0° |
| C1 | C2 | C3 | O5 | 176.9° | 179.9° |
| C1 | C2 | C3 | C4 | 1.7° | 0.1° |
| C1 | C2 | C3 | H3 | 178.3° | 180.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | H6 | 179.3° | 179.9° |
| C1 | C2 | O5 | C8 | 101.5° | 175.8° |
| C1 | N1 | HN1 | S1 | 127.5° | 179.9° |
| C1 | N1 | S1 | O1 | 72.2° | 175.6° |
| C1 | N1 | S1 | O2 | 45.2° | 56.5° |
| N1 | C1 | C2 | C3 | 179.0° | 179.8° |
| N1 | C1 | C2 | O5 | 2.1° | 0.3° |
| N1 | C1 | C6 | C5 | 180.0° | 179.8° |
| N1 | C1 | C6 | H6 | 0.1° | 0.3° |
| C1 | N1 | S1 | C7 | 165.2° | 59.6° |
| HN1 | N1 | S1 | O1 | 167.8° | 4.4° |
| HN1 | N1 | S1 | O2 | 74.7° | 123.4° |
| HN1 | N1 | S1 | C7 | 45.2° | 120.5° |
| N1 | S1 | O1 | O2 | 119.0° | 116.8° |
| N1 | S1 | O1 | C7 | 121.9° | 111.7° |
| N1 | S1 | O2 | C7 | 120.7° | 111.8° |
| N1 | S1 | C7 | H7 | 180.0° | 59.9° |
| N1 | S1 | C7 | H7A | 60.0° | 180.0° |
| N1 | S1 | C7 | H7B | 60.0° | 60.0° |
| O1 | S1 | O2 | C7 | 120.5° | 131.4° |
| O1 | S1 | C7 | H7 | 58.5° | 51.7° |
| O1 | S1 | C7 | H7A | 178.5° | 68.4° |
| O1 | S1 | C7 | H7B | 61.5° | 171.6° |
| O2 | S1 | C7 | H7 | 59.6° | 171.6° |
| O2 | S1 | C7 | H7A | 60.5° | 68.3° |
| O2 | S1 | C7 | H7B | 179.6° | 51.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | N2 | 178.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.1° |
| C3 | C2 | O5 | C8 | 81.6° | 4.2° |
| O3 | N2 | O4 | C4 | 174.6° | 180.0° |
| O3 | N2 | C4 | C3 | 8.1° | 0.0° |
| O3 | N2 | C4 | C5 | 172.6° | 179.9° |
| O4 | N2 | C4 | C3 | 166.5° | 179.9° |
| O4 | N2 | C4 | C5 | 12.8° | 0.0° |
| C3 | C4 | N2 | C5 | 179.3° | 179.9° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | C3 | C2 | O5 | 178.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| H3 | C3 | C4 | N2 | 1.5° | 0.1° |
| H3 | C3 | C4 | C5 | 179.1° | 180.0° |
| H3 | C3 | C2 | O5 | 1.4° | 0.1° |
| N2 | C4 | C5 | H5 | 0.6° | 0.0° |
| N2 | C4 | C5 | C6 | 179.4° | 180.0° |
| C4 | C5 | H5 | C6 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| C2 | O5 | C8 | C13 | 43.1° | 148.5° |
| C2 | O5 | C8 | H8 | 71.5° | 28.5° |
| C2 | O5 | C8 | C9 | 166.0° | 91.5° |
| S1 | C7 | H7 | H7A | 120.0° | 120.1° |
| S1 | C7 | H7 | H7B | 120.0° | 119.9° |
| S1 | C7 | H7A | H7B | 120.0° | 119.9° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| O5 | C8 | C13 | H8 | 124.7° | 120.0° |
| O5 | C8 | C13 | C9 | 112.3° | 120.0° |
| O5 | C8 | H8 | C9 | 113.7° | 120.0° |
| O5 | C8 | C9 | C10 | 167.3° | 180.0° |
| O5 | C8 | C9 | H9 | 47.3° | 60.0° |
| O5 | C8 | C9 | H9A | 72.7° | 60.0° |
| O5 | C8 | C13 | C12 | 158.0° | 180.0° |
| O5 | C8 | C13 | H13 | 82.0° | 59.9° |
| O5 | C8 | C13 | H13A | 38.1° | 60.0° |
| C13 | C8 | H8 | C9 | 124.1° | 120.0° |
| C13 | C8 | C9 | C10 | 46.5° | 60.0° |
| C13 | C8 | C9 | H9 | 73.6° | 60.0° |
| C13 | C8 | C9 | H9A | 166.4° | 180.0° |
| C8 | C13 | C12 | C11 | 50.3° | 60.0° |
| C8 | C13 | C12 | H12 | 170.3° | 180.0° |
| C8 | C13 | C12 | H12A | 69.7° | 60.0° |
| C8 | C13 | C12 | H13 | 120.0° | 120.0° |
| C8 | C13 | C12 | H13A | 120.0° | 120.0° |
| C8 | C13 | H13 | H13A | 118.8° | 119.9° |
| H8 | C8 | C9 | C10 | 68.3° | 60.0° |
| H8 | C8 | C9 | H9 | 171.7° | 180.0° |
| H8 | C8 | C9 | H9A | 51.7° | 60.1° |
| H8 | C8 | C13 | C12 | 77.2° | 59.9° |
| H8 | C8 | C13 | H13 | 42.8° | 60.1° |
| H8 | C8 | C13 | H13A | 162.8° | 180.0° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9A | 119.4° | 119.9° |
| C8 | C9 | C10 | C11 | 52.0° | 60.0° |
| C8 | C9 | C10 | H10 | 172.0° | 180.0° |
| C8 | C9 | C10 | H10A | 68.0° | 60.0° |
| C9 | C8 | C13 | C12 | 45.7° | 60.0° |
| C9 | C8 | C13 | H13 | 165.7° | 180.0° |
| C9 | C8 | C13 | H13A | 74.3° | 60.0° |
| C10 | C9 | H9 | H9A | 119.4° | 120.1° |
| C9 | C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 120.0° | 120.1° |
| C9 | C10 | H10 | H10A | 119.4° | 120.0° |
| C9 | C10 | C11 | C12 | 59.9° | 60.0° |
| C9 | C10 | C11 | H11 | 60.1° | 59.9° |
| C9 | C10 | C11 | H11A | 179.9° | 180.0° |
| H9 | C9 | C10 | C11 | 68.0° | 60.0° |
| H9 | C9 | C10 | H10 | 52.0° | 60.0° |
| H9 | C9 | C10 | H10A | 172.0° | 180.0° |
| H9A | C9 | C10 | C11 | 172.0° | 180.0° |
| H9A | C9 | C10 | H10 | 68.0° | 60.0° |
| H9A | C9 | C10 | H10A | 52.0° | 60.0° |
| C11 | C10 | H10 | H10A | 119.4° | 120.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11A | 119.0° | 120.0° |
| C10 | C11 | C12 | H12 | 178.3° | 180.0° |
| C10 | C11 | C12 | H12A | 61.7° | 60.1° |
| C10 | C11 | C12 | C13 | 58.3° | 60.0° |
| H10 | C10 | C11 | C12 | 179.9° | 180.0° |
| H10 | C10 | C11 | H11 | 59.9° | 60.0° |
| H10 | C10 | C11 | H11A | 60.1° | 60.0° |
| H10A | C10 | C11 | C12 | 60.1° | 60.0° |
| H10A | C10 | C11 | H11 | 179.9° | 180.0° |
| H10A | C10 | C11 | H11A | 59.9° | 60.0° |
| C12 | C11 | H11 | H11A | 118.9° | 120.0° |
| C11 | C12 | H12 | H12A | 119.4° | 120.0° |
| C11 | C12 | H12 | C13 | 121.2° | 120.0° |
| C11 | C12 | H12A | C13 | 121.2° | 120.0° |
| C11 | C12 | C13 | H13 | 170.3° | 180.0° |
| C11 | C12 | C13 | H13A | 69.7° | 60.0° |
| H11 | C11 | C12 | H12 | 58.3° | 60.0° |
| H11 | C11 | C12 | H12A | 178.3° | 180.0° |
| H11 | C11 | C12 | C13 | 61.7° | 60.0° |
| H11A | C11 | C12 | H12 | 61.7° | 60.0° |
| H11A | C11 | C12 | H12A | 58.3° | 60.0° |
| H11A | C11 | C12 | C13 | 178.3° | 180.0° |
| H12 | C12 | H12A | C13 | 119.4° | 120.0° |
| H12 | C12 | C13 | H13 | 69.7° | 60.0° |
| H12 | C12 | C13 | H13A | 50.3° | 60.0° |
| H12A | C12 | C13 | H13 | 50.3° | 60.0° |
| H12A | C12 | C13 | H13A | 170.3° | 180.0° |
| C12 | C13 | H13 | H13A | 118.8° | 120.1° |
