EMD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.76Å | 1.78Å | |
| S1 | C6 | sing | 1.81Å | 1.81Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.34Å | 1.33Å | |
| N3 | N4 | sing | 1.39Å | 1.38Å | |
| N3 | H3 | sing | 0.97Å | 1.03Å | |
| N4 | C5 | doub | 1.28Å | 1.29Å | |
| C5 | C6 | sing | 1.50Å | 1.54Å | |
| C5 | C8 | sing | 1.47Å | 1.57Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | H71 | sing | 1.09Å | 1.08Å | |
| C7 | H72 | sing | 1.09Å | 1.08Å | |
| C7 | H73 | sing | 1.09Å | 1.08Å | |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C17 | sing | 1.51Å | 1.54Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N14 | sing | 1.40Å | 1.52Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N14 | C15 | sing | 1.47Å | 1.52Å | |
| N14 | C18 | sing | 1.35Å | 1.39Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.08Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H161 | sing | 1.09Å | 1.08Å | |
| C16 | H162 | sing | 1.09Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | O18 | doub | 1.22Å | 1.23Å | |
| C18 | C19 | sing | 1.48Å | 1.53Å | |
| C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | O21 | sing | 1.36Å | 1.40Å | |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| O21 | C25 | sing | 1.43Å | 1.45Å | |
| C22 | O22 | sing | 1.36Å | 1.40Å | |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| O22 | C26 | sing | 1.43Å | 1.45Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.08Å | |
| C25 | H252 | sing | 1.09Å | 1.08Å | |
| C25 | H253 | sing | 1.09Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.08Å | |
| C26 | H262 | sing | 1.09Å | 1.08Å | |
| C26 | H263 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C6 | 105.1° | 99.3° |
| S1 | C2 | O2 | 120.2° | 120.0° |
| S1 | C2 | N3 | 119.2° | 119.9° |
| S1 | C6 | C5 | 115.7° | 109.5° |
| S1 | C6 | C7 | 107.7° | 109.5° |
| S1 | C6 | H6 | 107.9° | 109.5° |
| O2 | C2 | N3 | 120.3° | 120.1° |
| C2 | N3 | N4 | 124.7° | 122.9° |
| C2 | N3 | H3 | 114.1° | 118.6° |
| N4 | N3 | H3 | 121.0° | 118.5° |
| N3 | N4 | C5 | 133.1° | 125.0° |
| N4 | C5 | C6 | 117.9° | 123.0° |
| N4 | C5 | C8 | 119.5° | 118.5° |
| C6 | C5 | C8 | 121.4° | 118.5° |
| C5 | C6 | C7 | 109.9° | 109.3° |
| C5 | C6 | H6 | 107.5° | 109.6° |
| C5 | C8 | C9 | 119.7° | 120.1° |
| C5 | C8 | C13 | 119.9° | 120.1° |
| C7 | C6 | H6 | 107.9° | 109.5° |
| C6 | C7 | H71 | 109.5° | 109.5° |
| C6 | C7 | H72 | 109.5° | 109.5° |
| C6 | C7 | H73 | 109.5° | 109.4° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H71 | C7 | H73 | 109.4° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.4° |
| C9 | C8 | C13 | 120.3° | 119.8° |
| C8 | C9 | C10 | 120.2° | 120.2° |
| C8 | C9 | H9 | 120.1° | 119.9° |
| C8 | C13 | C12 | 120.0° | 119.7° |
| C8 | C13 | H13 | 120.3° | 120.1° |
| C10 | C9 | H9 | 119.7° | 119.9° |
| C9 | C10 | C11 | 119.1° | 119.7° |
| C9 | C10 | C17 | 119.4° | 118.8° |
| C11 | C10 | C17 | 121.5° | 121.5° |
| C10 | C11 | C12 | 120.4° | 120.3° |
| C10 | C11 | N14 | 118.6° | 120.7° |
| C10 | C17 | C16 | 110.5° | 110.5° |
| C10 | C17 | H171 | 109.8° | 109.2° |
| C10 | C17 | H172 | 109.8° | 109.3° |
| C12 | C11 | N14 | 121.0° | 119.1° |
| C11 | C12 | C13 | 119.9° | 120.3° |
| C11 | C12 | H12 | 120.1° | 119.9° |
| C11 | N14 | C15 | 118.5° | 119.0° |
| C11 | N14 | C18 | 123.2° | 120.6° |
| C13 | C12 | H12 | 119.9° | 119.8° |
| C12 | C13 | H13 | 119.7° | 120.1° |
| C15 | N14 | C18 | 118.3° | 120.5° |
| N14 | C15 | C16 | 116.8° | 107.7° |
| N14 | C15 | H151 | 108.5° | 109.8° |
| N14 | C15 | H152 | 109.0° | 109.8° |
| N14 | C18 | O18 | 121.5° | 119.9° |
| N14 | C18 | C19 | 121.4° | 120.1° |
| C16 | C15 | H151 | 107.3° | 109.8° |
| C16 | C15 | H152 | 107.3° | 109.8° |
| C15 | C16 | C17 | 112.9° | 108.8° |
| C15 | C16 | H161 | 109.6° | 109.6° |
| C15 | C16 | H162 | 109.1° | 109.5° |
| H151 | C15 | H152 | 107.6° | 109.9° |
| C17 | C16 | H161 | 109.9° | 109.6° |
| C17 | C16 | H162 | 109.9° | 109.6° |
| C16 | C17 | H171 | 110.4° | 109.2° |
| C16 | C17 | H172 | 110.3° | 109.3° |
| H161 | C16 | H162 | 105.0° | 109.7° |
| H171 | C17 | H172 | 106.0° | 109.2° |
| O18 | C18 | C19 | 117.1° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.1° |
| C18 | C19 | C24 | 119.8° | 120.1° |
| C20 | C19 | C24 | 119.8° | 119.9° |
| C19 | C20 | C21 | 120.0° | 119.9° |
| C19 | C20 | H20 | 120.3° | 120.1° |
| C19 | C24 | C23 | 119.9° | 120.0° |
| C19 | C24 | H24 | 120.5° | 120.0° |
| C21 | C20 | H20 | 119.7° | 120.1° |
| C20 | C21 | O21 | 117.8° | 120.0° |
| C20 | C21 | C22 | 120.1° | 120.0° |
| O21 | C21 | C22 | 122.0° | 120.0° |
| C21 | O21 | C25 | 124.6° | 106.8° |
| C21 | C22 | O22 | 122.2° | 119.9° |
| C21 | C22 | C23 | 120.1° | 120.1° |
| O21 | C25 | H251 | 110.3° | 109.5° |
| O21 | C25 | H252 | 110.3° | 109.4° |
| O21 | C25 | H253 | 110.3° | 109.5° |
| O22 | C22 | C23 | 117.7° | 119.9° |
| C22 | O22 | C26 | 124.4° | 106.8° |
| C22 | C23 | C24 | 120.1° | 120.2° |
| C22 | C23 | H23 | 120.0° | 119.9° |
| O22 | C26 | H261 | 110.3° | 109.5° |
| O22 | C26 | H262 | 110.2° | 109.5° |
| O22 | C26 | H263 | 110.3° | 109.5° |
| C24 | C23 | H23 | 119.9° | 119.9° |
| C23 | C24 | H24 | 119.7° | 120.0° |
| H251 | C25 | H252 | 108.7° | 109.5° |
| H251 | C25 | H253 | 108.6° | 109.5° |
| H252 | C25 | H253 | 108.6° | 109.5° |
| H261 | C26 | H262 | 108.6° | 109.4° |
| H261 | C26 | H263 | 108.7° | 109.5° |
| H262 | C26 | H263 | 108.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | O2 | N3 | 174.1° | 180.0° |
| S1 | C2 | N3 | N4 | 1.6° | 0.4° |
| S1 | C2 | N3 | H3 | 173.7° | 179.7° |
| C2 | S1 | C6 | C5 | 22.4° | 46.0° |
| C2 | S1 | C6 | C7 | 100.9° | 73.8° |
| C2 | S1 | C6 | H6 | 142.9° | 166.2° |
| C6 | S1 | C2 | O2 | 160.1° | 148.7° |
| C6 | S1 | C2 | N3 | 14.1° | 31.3° |
| S1 | C6 | C5 | N4 | 20.1° | 36.8° |
| S1 | C6 | C5 | C7 | 122.2° | 119.9° |
| S1 | C6 | C5 | H6 | 120.6° | 120.1° |
| S1 | C6 | C5 | C8 | 147.3° | 143.0° |
| S1 | C6 | C7 | H6 | 116.2° | 120.0° |
| S1 | C6 | C7 | H71 | 65.6° | 60.0° |
| S1 | C6 | C7 | H72 | 54.5° | 180.0° |
| S1 | C6 | C7 | H73 | 174.5° | 60.0° |
| O2 | C2 | N3 | N4 | 172.6° | 179.6° |
| O2 | C2 | N3 | H3 | 12.1° | 0.3° |
| C2 | N3 | N4 | H3 | 174.9° | 180.0° |
| C2 | N3 | N4 | C5 | 5.1° | 22.9° |
| N3 | N4 | C5 | C6 | 5.7° | 0.4° |
| N3 | N4 | C5 | C8 | 161.9° | 179.8° |
| H3 | N3 | N4 | C5 | 180.0° | 157.1° |
| N4 | C5 | C6 | C8 | 167.4° | 179.8° |
| N4 | C5 | C6 | C7 | 102.0° | 83.2° |
| N4 | C5 | C6 | H6 | 140.7° | 156.8° |
| N4 | C5 | C8 | C9 | 116.1° | 0.1° |
| N4 | C5 | C8 | C13 | 63.7° | 180.0° |
| C5 | C6 | C7 | H6 | 117.0° | 120.1° |
| C5 | C6 | C7 | H71 | 167.6° | 179.9° |
| C5 | C6 | C7 | H72 | 72.4° | 60.1° |
| C5 | C6 | C7 | H73 | 47.6° | 59.9° |
| C6 | C5 | C8 | C9 | 51.1° | 179.8° |
| C6 | C5 | C8 | C13 | 129.0° | 0.2° |
| C8 | C5 | C6 | C7 | 90.6° | 97.0° |
| C8 | C5 | C6 | H6 | 26.7° | 23.0° |
| C5 | C8 | C9 | C13 | 179.9° | 180.0° |
| C5 | C8 | C9 | C10 | 179.9° | 180.0° |
| C5 | C8 | C9 | H9 | 0.2° | 0.0° |
| C5 | C8 | C13 | C12 | 179.9° | 179.9° |
| C5 | C8 | C13 | H13 | 0.1° | 0.0° |
| C6 | C7 | H71 | H72 | 120.0° | 120.1° |
| C6 | C7 | H71 | H73 | 120.0° | 120.0° |
| C6 | C7 | H72 | H73 | 120.0° | 119.9° |
| H6 | C6 | C7 | H71 | 50.6° | 60.1° |
| H6 | C6 | C7 | H72 | 170.7° | 60.0° |
| H6 | C6 | C7 | H73 | 69.3° | 179.9° |
| H71 | C7 | H72 | H73 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9 | 179.9° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.2° |
| C8 | C9 | C10 | C17 | 179.8° | 179.8° |
| C9 | C8 | C13 | C12 | 0.2° | 0.2° |
| C9 | C8 | C13 | H13 | 180.0° | 180.0° |
| C13 | C8 | C9 | C10 | 0.0° | 0.1° |
| C13 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C13 | C12 | C11 | 0.2° | 0.4° |
| C8 | C13 | C12 | H13 | 179.8° | 179.9° |
| C8 | C13 | C12 | H12 | 179.9° | 179.9° |
| C9 | C10 | C11 | C17 | 179.6° | 179.6° |
| C9 | C10 | C11 | C12 | 0.2° | 0.4° |
| C9 | C10 | C11 | N14 | 179.6° | 179.4° |
| C9 | C10 | C17 | C16 | 145.8° | 159.5° |
| C9 | C10 | C17 | H171 | 92.2° | 39.3° |
| C9 | C10 | C17 | H172 | 24.0° | 80.2° |
| H9 | C9 | C10 | C11 | 179.7° | 179.8° |
| H9 | C9 | C10 | C17 | 0.1° | 0.2° |
| C10 | C11 | C12 | N14 | 179.7° | 179.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.5° |
| C10 | C11 | C12 | H12 | 179.8° | 179.8° |
| C10 | C11 | N14 | C15 | 17.0° | 14.0° |
| C10 | C11 | N14 | C18 | 162.9° | 166.4° |
| C11 | C10 | C17 | C16 | 34.6° | 20.9° |
| C11 | C10 | C17 | H171 | 87.4° | 141.1° |
| C11 | C10 | C17 | H172 | 156.4° | 99.4° |
| C17 | C10 | C11 | C12 | 179.8° | 180.0° |
| C17 | C10 | C11 | N14 | 0.0° | 0.9° |
| C10 | C17 | C16 | C15 | 52.8° | 51.4° |
| C10 | C17 | C16 | H171 | 121.6° | 120.2° |
| C10 | C17 | C16 | H172 | 121.6° | 120.4° |
| C10 | C17 | C16 | H161 | 175.5° | 68.4° |
| C10 | C17 | C16 | H162 | 69.4° | 171.2° |
| C10 | C17 | H171 | H172 | 118.5° | 119.5° |
| C11 | C12 | C13 | H12 | 179.8° | 179.7° |
| C11 | C12 | C13 | H13 | 180.0° | 179.8° |
| C12 | C11 | N14 | C15 | 163.3° | 166.9° |
| C12 | C11 | N14 | C18 | 16.8° | 12.7° |
| N14 | C11 | C12 | C13 | 179.7° | 179.5° |
| N14 | C11 | C12 | H12 | 0.5° | 0.8° |
| C11 | N14 | C15 | C18 | 179.9° | 179.6° |
| C11 | N14 | C15 | C16 | 3.1° | 45.0° |
| C11 | N14 | C15 | H151 | 118.4° | 164.6° |
| C11 | N14 | C15 | H152 | 124.7° | 74.5° |
| C11 | N14 | C18 | O18 | 0.0° | 28.1° |
| C11 | N14 | C18 | C19 | 179.9° | 152.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.1° |
| N14 | C15 | C16 | H151 | 122.1° | 119.6° |
| N14 | C15 | C16 | H152 | 122.6° | 119.5° |
| N14 | C15 | H151 | H152 | 117.8° | 120.9° |
| N14 | C15 | C16 | C17 | 38.2° | 63.3° |
| N14 | C15 | C16 | H161 | 161.1° | 56.5° |
| N14 | C15 | C16 | H162 | 84.4° | 176.9° |
| C15 | N14 | C18 | O18 | 179.9° | 152.3° |
| C15 | N14 | C18 | C19 | 0.0° | 27.7° |
| C18 | N14 | C15 | C16 | 177.0° | 135.4° |
| C18 | N14 | C15 | H151 | 61.5° | 15.8° |
| C18 | N14 | C15 | H152 | 55.3° | 105.1° |
| N14 | C18 | O18 | C19 | 179.9° | 179.9° |
| N14 | C18 | C19 | C20 | 114.9° | 171.3° |
| N14 | C18 | C19 | C24 | 57.9° | 8.6° |
| C16 | C15 | H151 | H152 | 115.1° | 120.8° |
| C15 | C16 | C17 | H161 | 122.7° | 119.8° |
| C15 | C16 | C17 | H162 | 122.1° | 119.8° |
| C15 | C16 | H161 | H162 | 117.1° | 120.3° |
| C15 | C16 | C17 | H171 | 68.9° | 171.7° |
| C15 | C16 | C17 | H172 | 174.3° | 68.9° |
| H151 | C15 | C16 | C17 | 83.9° | 177.1° |
| H151 | C15 | C16 | H161 | 39.1° | 63.0° |
| H151 | C15 | C16 | H162 | 153.6° | 57.4° |
| H152 | C15 | C16 | C17 | 160.8° | 56.2° |
| H152 | C15 | C16 | H161 | 76.3° | 176.1° |
| H152 | C15 | C16 | H162 | 38.2° | 63.5° |
| C17 | C16 | H161 | H162 | 118.2° | 120.4° |
| C16 | C17 | H171 | H172 | 119.4° | 119.5° |
| H161 | C16 | C17 | H171 | 53.9° | 51.8° |
| H161 | C16 | C17 | H172 | 62.9° | 171.3° |
| H162 | C16 | C17 | H171 | 169.0° | 68.6° |
| H162 | C16 | C17 | H172 | 52.2° | 50.8° |
| O18 | C18 | C19 | C20 | 65.2° | 8.6° |
| O18 | C18 | C19 | C24 | 122.0° | 171.4° |
| C18 | C19 | C20 | C24 | 172.8° | 179.9° |
| C18 | C19 | C20 | C21 | 172.7° | 179.8° |
| C18 | C19 | C20 | H20 | 7.2° | 0.0° |
| C18 | C19 | C24 | C23 | 172.7° | 179.9° |
| C18 | C19 | C24 | H24 | 7.1° | 0.0° |
| C19 | C20 | C21 | H20 | 179.9° | 179.9° |
| C19 | C20 | C21 | O21 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.5° |
| C20 | C19 | C24 | C23 | 0.0° | 0.0° |
| C20 | C19 | C24 | H24 | 179.9° | 180.0° |
| C24 | C19 | C20 | C21 | 0.1° | 0.2° |
| C24 | C19 | C20 | H20 | 180.0° | 179.9° |
| C19 | C24 | C23 | C22 | 0.0° | 0.0° |
| C19 | C24 | C23 | H24 | 179.9° | 180.0° |
| C19 | C24 | C23 | H23 | 180.0° | 179.9° |
| C20 | C21 | O21 | C22 | 179.9° | 179.6° |
| C20 | C21 | O21 | C25 | 19.7° | 0.1° |
| C20 | C21 | C22 | O22 | 179.9° | 179.8° |
| C20 | C21 | C22 | C23 | 0.0° | 0.5° |
| H20 | C20 | C21 | O21 | 0.1° | 0.1° |
| H20 | C20 | C21 | C22 | 180.0° | 179.7° |
| O21 | C21 | C22 | O22 | 0.2° | 0.2° |
| O21 | C21 | C22 | C23 | 179.9° | 180.0° |
| C21 | O21 | C25 | H251 | 19.1° | 180.0° |
| C21 | O21 | C25 | H252 | 139.2° | 60.0° |
| C21 | O21 | C25 | H253 | 100.8° | 60.0° |
| C22 | C21 | O21 | C25 | 160.5° | 179.5° |
| C21 | C22 | O22 | C23 | 179.9° | 179.7° |
| C21 | C22 | O22 | C26 | 152.3° | 179.7° |
| C21 | C22 | C23 | C24 | 0.0° | 0.3° |
| C21 | C22 | C23 | H23 | 180.0° | 179.7° |
| O21 | C25 | H251 | H252 | 121.0° | 120.0° |
| O21 | C25 | H251 | H253 | 120.9° | 120.0° |
| O21 | C25 | H252 | H253 | 121.0° | 120.0° |
| O22 | C22 | C23 | C24 | 179.9° | 180.0° |
| O22 | C22 | C23 | H23 | 0.1° | 0.0° |
| C22 | O22 | C26 | H261 | 103.7° | 180.0° |
| C22 | O22 | C26 | H262 | 16.1° | 60.0° |
| C22 | O22 | C26 | H263 | 136.2° | 60.0° |
| C23 | C22 | O22 | C26 | 27.6° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| O22 | C26 | H261 | H262 | 120.8° | 120.0° |
| O22 | C26 | H261 | H263 | 121.0° | 120.1° |
| O22 | C26 | H262 | H263 | 121.0° | 120.0° |
| H23 | C23 | C24 | H24 | 0.1° | 0.1° |
| H251 | C25 | H252 | H253 | 118.0° | 120.1° |
| H261 | C26 | H262 | H263 | 118.1° | 120.0° |
