SPC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | S11 | sing | 1.76Å | 1.76Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | HC21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | HC31 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | O35 | sing | 1.36Å | 1.38Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | HC51 | sing | 1.08Å | 1.10Å | |
| C6 | HC61 | sing | 1.08Å | 1.10Å | |
| S11 | O12 | doub | 1.42Å | 1.43Å | |
| S11 | O13 | doub | 1.42Å | 1.41Å | |
| S11 | N14 | sing | 1.66Å | 1.72Å | |
| O35 | C8 | sing | 1.43Å | 1.40Å | |
| C8 | HC81 | sing | 1.09Å | 1.12Å | |
| C8 | HC82 | sing | 1.09Å | 1.11Å | |
| C8 | HC83 | sing | 1.09Å | 1.12Å | |
| N14 | C15 | sing | 1.47Å | 1.46Å | |
| N14 | C18 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C15 | C29 | sing | 1.51Å | 1.59Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | sing | 1.55Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | C18 | sing | 1.55Å | 1.55Å | |
| C17 | N23 | sing | 1.47Å | 1.36Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C29 | O31 | doub | 1.21Å | 1.24Å | |
| C29 | N32 | sing | 1.35Å | 1.35Å | |
| N32 | O33 | sing | 1.42Å | 1.44Å | |
| N32 | H32 | sing | 0.97Å | 1.02Å | |
| O33 | H33 | sing | 0.97Å | 0.95Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| N23 | O24 | sing | 1.46Å | 1.38Å | |
| N23 | H231 | sing | 1.01Å | 1.02Å | |
| O24 | C25 | sing | 1.43Å | 1.39Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C25 | H253 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 122.1° | 120.1° |
| C2 | C1 | S11 | 122.3° | 119.9° |
| C1 | C2 | C3 | 120.4° | 120.1° |
| C1 | C2 | HC21 | 119.9° | 120.0° |
| C6 | C1 | S11 | 115.6° | 120.0° |
| C1 | C6 | C5 | 117.5° | 120.1° |
| C1 | C6 | HC61 | 121.5° | 119.9° |
| C1 | S11 | O12 | 106.8° | 105.8° |
| C1 | S11 | O13 | 111.7° | 105.7° |
| C1 | S11 | N14 | 111.9° | 107.4° |
| C3 | C2 | HC21 | 119.6° | 120.0° |
| C2 | C3 | C4 | 116.6° | 119.9° |
| C2 | C3 | HC31 | 121.1° | 120.1° |
| C4 | C3 | HC31 | 122.3° | 120.0° |
| C3 | C4 | C5 | 121.8° | 119.9° |
| C3 | C4 | O35 | 126.3° | 120.1° |
| C5 | C4 | O35 | 111.9° | 120.1° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C4 | C5 | HC51 | 119.4° | 120.0° |
| C4 | O35 | C8 | 114.9° | 106.8° |
| C6 | C5 | HC51 | 119.3° | 120.0° |
| C5 | C6 | HC61 | 121.0° | 120.0° |
| O12 | S11 | O13 | 119.0° | 125.3° |
| O12 | S11 | N14 | 102.2° | 105.8° |
| O13 | S11 | N14 | 104.9° | 105.8° |
| S11 | N14 | C15 | 123.7° | 125.7° |
| S11 | N14 | C18 | 118.7° | 125.6° |
| O35 | C8 | HC81 | 114.9° | 109.4° |
| O35 | C8 | HC82 | 110.3° | 109.5° |
| O35 | C8 | HC83 | 110.2° | 109.5° |
| HC81 | C8 | HC82 | 110.2° | 109.5° |
| HC81 | C8 | HC83 | 110.2° | 109.4° |
| HC82 | C8 | HC83 | 100.0° | 109.5° |
| C15 | N14 | C18 | 107.9° | 108.7° |
| N14 | C15 | C16 | 104.0° | 107.3° |
| N14 | C15 | C29 | 111.0° | 110.0° |
| N14 | C15 | H151 | 111.7° | 109.9° |
| N14 | C18 | C17 | 100.1° | 104.8° |
| N14 | C18 | H181 | 115.8° | 110.4° |
| N14 | C18 | H182 | 115.8° | 110.3° |
| C16 | C15 | C29 | 108.3° | 109.9° |
| C16 | C15 | H151 | 114.2° | 109.9° |
| C15 | C16 | C17 | 99.6° | 102.9° |
| C15 | C16 | H161 | 116.0° | 110.8° |
| C15 | C16 | H162 | 116.0° | 110.7° |
| C29 | C15 | H151 | 107.6° | 109.9° |
| C15 | C29 | O31 | 126.9° | 120.0° |
| C15 | C29 | N32 | 114.8° | 120.0° |
| C17 | C16 | H161 | 116.0° | 110.7° |
| C17 | C16 | H162 | 116.0° | 110.7° |
| C16 | C17 | C18 | 111.0° | 101.6° |
| C16 | C17 | N23 | 127.8° | 111.0° |
| C16 | C17 | H171 | 99.2° | 111.0° |
| H161 | C16 | H162 | 94.5° | 110.7° |
| C18 | C17 | N23 | 120.8° | 111.0° |
| C18 | C17 | H171 | 136.7° | 111.1° |
| C17 | C18 | H181 | 115.8° | 110.4° |
| C17 | C18 | H182 | 115.8° | 110.4° |
| N23 | C17 | H171 | 44.7° | 110.9° |
| C17 | N23 | O24 | 132.5° | 106.7° |
| C17 | N23 | H231 | 104.3° | 106.7° |
| O31 | C29 | N32 | 118.3° | 120.0° |
| C29 | N32 | O33 | 115.6° | 120.0° |
| C29 | N32 | H32 | 119.5° | 120.0° |
| O33 | N32 | H32 | 124.9° | 120.0° |
| N32 | O33 | H33 | 115.7° | 106.8° |
| H181 | C18 | H182 | 94.6° | 110.4° |
| O24 | N23 | H231 | 104.3° | 106.7° |
| N23 | O24 | C25 | 111.7° | 106.9° |
| O24 | C25 | H251 | 111.7° | 109.5° |
| O24 | C25 | H252 | 111.4° | 109.4° |
| O24 | C25 | H253 | 111.4° | 109.5° |
| H251 | C25 | H252 | 111.4° | 109.5° |
| H251 | C25 | H253 | 111.4° | 109.5° |
| H252 | C25 | H253 | 98.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | S11 | 178.3° | 179.6° |
| C1 | C2 | C3 | HC21 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 1.5° | 0.2° |
| C1 | C2 | C3 | HC31 | 178.6° | 180.0° |
| C2 | C1 | C6 | C5 | 5.6° | 0.6° |
| C2 | C1 | C6 | HC61 | 174.4° | 179.9° |
| C2 | C1 | S11 | O12 | 162.5° | 22.6° |
| C2 | C1 | S11 | O13 | 30.9° | 157.4° |
| C2 | C1 | S11 | N14 | 86.4° | 90.1° |
| C6 | C1 | C2 | C3 | 5.5° | 0.4° |
| C6 | C1 | C2 | HC21 | 174.5° | 179.7° |
| C1 | C6 | C5 | C4 | 1.8° | 0.6° |
| C1 | C6 | C5 | HC61 | 179.9° | 179.5° |
| C1 | C6 | C5 | HC51 | 178.3° | 179.7° |
| C6 | C1 | S11 | O12 | 15.7° | 157.1° |
| C6 | C1 | S11 | O13 | 147.3° | 22.3° |
| C6 | C1 | S11 | N14 | 95.4° | 90.3° |
| S11 | C1 | C2 | C3 | 172.6° | 180.0° |
| S11 | C1 | C2 | HC21 | 7.4° | 0.1° |
| S11 | C1 | C6 | C5 | 172.7° | 179.7° |
| S11 | C1 | C6 | HC61 | 7.4° | 0.3° |
| C1 | S11 | O12 | O13 | 127.4° | 123.1° |
| C1 | S11 | O12 | N14 | 117.7° | 113.7° |
| C1 | S11 | O13 | N14 | 121.4° | 113.7° |
| C1 | S11 | N14 | C15 | 81.6° | 90.0° |
| C1 | S11 | N14 | C18 | 60.2° | 90.1° |
| C2 | C3 | C4 | HC31 | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 2.2° | 0.2° |
| C2 | C3 | C4 | O35 | 178.1° | 179.9° |
| HC21 | C2 | C3 | C4 | 178.5° | 180.0° |
| HC21 | C2 | C3 | HC31 | 1.5° | 0.1° |
| C3 | C4 | C5 | O35 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 2.1° | 0.4° |
| C3 | C4 | C5 | HC51 | 177.9° | 179.9° |
| C3 | C4 | O35 | C8 | 2.3° | 179.9° |
| HC31 | C3 | C4 | C5 | 177.7° | 180.0° |
| HC31 | C3 | C4 | O35 | 2.0° | 0.1° |
| C4 | C5 | C6 | HC51 | 180.0° | 179.7° |
| C4 | C5 | C6 | HC61 | 178.2° | 179.9° |
| C5 | C4 | O35 | C8 | 178.0° | 0.0° |
| O35 | C4 | C5 | C6 | 178.1° | 179.7° |
| O35 | C4 | C5 | HC51 | 1.9° | 0.0° |
| C4 | O35 | C8 | HC81 | 180.0° | 180.0° |
| C4 | O35 | C8 | HC82 | 54.7° | 60.0° |
| C4 | O35 | C8 | HC83 | 54.8° | 60.1° |
| HC51 | C5 | C6 | HC61 | 1.8° | 0.2° |
| O12 | S11 | O13 | N14 | 113.5° | 123.2° |
| O12 | S11 | N14 | C15 | 32.3° | 157.4° |
| O12 | S11 | N14 | C18 | 174.1° | 22.5° |
| O13 | S11 | N14 | C15 | 157.1° | 22.6° |
| O13 | S11 | N14 | C18 | 61.1° | 157.3° |
| S11 | N14 | C15 | C18 | 145.2° | 179.9° |
| S11 | N14 | C15 | C16 | 170.6° | 178.9° |
| S11 | N14 | C15 | C29 | 73.2° | 59.4° |
| S11 | N14 | C15 | H151 | 46.9° | 61.7° |
| S11 | N14 | C18 | C17 | 179.8° | 155.8° |
| S11 | N14 | C18 | H181 | 54.5° | 85.3° |
| S11 | N14 | C18 | H182 | 55.0° | 36.9° |
| O35 | C8 | HC81 | HC82 | 125.3° | 120.0° |
| O35 | C8 | HC81 | HC83 | 125.2° | 120.0° |
| O35 | C8 | HC82 | HC83 | 116.1° | 120.0° |
| HC81 | C8 | HC82 | HC83 | 116.0° | 120.0° |
| N14 | C15 | C16 | C29 | 118.1° | 119.6° |
| N14 | C15 | C16 | H151 | 122.0° | 119.4° |
| N14 | C15 | C29 | H151 | 122.5° | 121.1° |
| N14 | C15 | C16 | C17 | 34.0° | 22.2° |
| N14 | C15 | C16 | H161 | 91.2° | 140.5° |
| N14 | C15 | C16 | H162 | 159.2° | 96.2° |
| C15 | N14 | C18 | C17 | 32.5° | 24.1° |
| N14 | C15 | C29 | O31 | 51.1° | 0.7° |
| N14 | C15 | C29 | N32 | 130.5° | 179.3° |
| C15 | N14 | C18 | H181 | 92.7° | 94.8° |
| C15 | N14 | C18 | H182 | 157.8° | 143.0° |
| C18 | N14 | C15 | C16 | 44.2° | 1.0° |
| C18 | N14 | C15 | C29 | 72.0° | 120.5° |
| C18 | N14 | C15 | H151 | 167.9° | 118.4° |
| N14 | C18 | C17 | C16 | 9.7° | 37.0° |
| N14 | C18 | C17 | H181 | 125.2° | 118.9° |
| N14 | C18 | C17 | H182 | 125.3° | 118.8° |
| N14 | C18 | C17 | N23 | 164.2° | 155.1° |
| N14 | C18 | C17 | H171 | 140.8° | 81.1° |
| N14 | C18 | H181 | H182 | 121.6° | 122.2° |
| C16 | C15 | C29 | H151 | 124.0° | 121.0° |
| C15 | C16 | C17 | H161 | 125.3° | 118.4° |
| C15 | C16 | C17 | H162 | 125.2° | 118.4° |
| C15 | C16 | H161 | H162 | 121.8° | 123.3° |
| C15 | C16 | C17 | C18 | 14.8° | 35.5° |
| C15 | C16 | C17 | N23 | 171.9° | 153.6° |
| C15 | C16 | C17 | H171 | 133.7° | 82.7° |
| C16 | C15 | C29 | O31 | 62.4° | 118.6° |
| C16 | C15 | C29 | N32 | 115.9° | 61.4° |
| C29 | C15 | C16 | C17 | 84.1° | 97.4° |
| C29 | C15 | C16 | H161 | 150.6° | 21.0° |
| C29 | C15 | C16 | H162 | 41.1° | 144.3° |
| C15 | C29 | O31 | N32 | 178.3° | 180.0° |
| C15 | C29 | N32 | O33 | 178.2° | 180.0° |
| C15 | C29 | N32 | H32 | 1.9° | 0.0° |
| H151 | C15 | C16 | C17 | 156.0° | 141.6° |
| H151 | C15 | C16 | H161 | 30.8° | 100.1° |
| H151 | C15 | C16 | H162 | 78.8° | 23.2° |
| H151 | C15 | C29 | O31 | 173.6° | 120.4° |
| H151 | C15 | C29 | N32 | 8.0° | 59.6° |
| C17 | C16 | H161 | H162 | 121.8° | 123.2° |
| C16 | C17 | C18 | N23 | 173.9° | 118.0° |
| C16 | C17 | C18 | H171 | 131.1° | 118.1° |
| C16 | C17 | N23 | H171 | 60.2° | 123.8° |
| C16 | C17 | C18 | H181 | 115.6° | 81.8° |
| C16 | C17 | C18 | H182 | 135.0° | 155.8° |
| C16 | C17 | N23 | O24 | 11.5° | 153.2° |
| C16 | C17 | N23 | H231 | 113.8° | 39.4° |
| H161 | C16 | C17 | C18 | 110.5° | 153.9° |
| H161 | C16 | C17 | N23 | 62.9° | 88.0° |
| H161 | C16 | C17 | H171 | 101.0° | 35.7° |
| H162 | C16 | C17 | C18 | 140.0° | 82.9° |
| H162 | C16 | C17 | N23 | 46.6° | 35.2° |
| H162 | C16 | C17 | H171 | 8.4° | 158.9° |
| C18 | C17 | N23 | H171 | 127.0° | 124.0° |
| C17 | C18 | H181 | H182 | 121.6° | 122.3° |
| C18 | C17 | N23 | O24 | 175.7° | 94.7° |
| C18 | C17 | N23 | H231 | 59.0° | 151.5° |
| N23 | C17 | C18 | H181 | 70.5° | 36.2° |
| N23 | C17 | C18 | H182 | 38.9° | 86.1° |
| C17 | N23 | O24 | H231 | 125.3° | 113.8° |
| C17 | N23 | O24 | C25 | 152.6° | 180.0° |
| H171 | C17 | C18 | H181 | 15.5° | 160.1° |
| H171 | C17 | C18 | H182 | 93.9° | 37.7° |
| H171 | C17 | N23 | O24 | 48.7° | 29.3° |
| H171 | C17 | N23 | H231 | 174.0° | 84.5° |
| O31 | C29 | N32 | O33 | 3.3° | 0.0° |
| O31 | C29 | N32 | H32 | 176.6° | 180.0° |
| C29 | N32 | O33 | H32 | 180.0° | 180.0° |
| C29 | N32 | O33 | H33 | 180.0° | 179.9° |
| H32 | N32 | O33 | H33 | 0.0° | 0.1° |
| N23 | O24 | C25 | H251 | 180.0° | 180.0° |
| N23 | O24 | C25 | H252 | 54.7° | 59.9° |
| N23 | O24 | C25 | H253 | 54.7° | 60.0° |
| H231 | N23 | O24 | C25 | 82.1° | 66.2° |
| O24 | C25 | H251 | H252 | 125.3° | 120.0° |
| O24 | C25 | H251 | H253 | 125.3° | 120.0° |
| O24 | C25 | H252 | H253 | 117.3° | 119.9° |
| H251 | C25 | H252 | H253 | 117.3° | 120.0° |
