YSH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.34Å | 1.69Å | Aromatic |
| C1 | C5 | doub | 1.38Å | 1.71Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| N2 | N3 | sing | 1.40Å | 1.34Å | Aromatic |
| N2 | C6 | sing | 1.40Å | 1.54Å | Aromatic |
| N3 | C4 | doub | 1.30Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C20 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.62Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.40Å | 1.44Å | Aromatic |
| C8 | C12 | sing | 1.43Å | 1.53Å | |
| C9 | C10 | sing | 1.39Å | 1.57Å | Aromatic |
| C9 | O14 | sing | 1.36Å | 1.45Å | |
| C10 | C11 | doub | 1.38Å | 1.33Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | N13 | trip | 1.14Å | 1.15Å | |
| O14 | C15 | sing | 1.43Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C16 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C17 | H173 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C20 | O21 | sing | 1.35Å | 1.22Å | |
| C20 | O22 | doub | 1.21Å | 1.39Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C5 | 91.0° | 107.4° |
| N2 | C1 | H1 | 134.2° | 126.2° |
| C1 | N2 | N3 | 112.0° | 108.4° |
| C1 | N2 | C6 | 119.2° | 125.8° |
| C5 | C1 | H1 | 134.9° | 126.3° |
| C1 | C5 | C4 | 112.3° | 107.1° |
| C1 | C5 | C20 | 121.1° | 126.5° |
| N3 | N2 | C6 | 128.7° | 125.7° |
| N2 | N3 | C4 | 114.2° | 108.9° |
| N2 | C6 | C7 | 116.3° | 119.9° |
| N2 | C6 | C11 | 120.0° | 119.9° |
| N3 | C4 | C5 | 110.5° | 108.1° |
| N3 | C4 | H4 | 125.6° | 126.0° |
| C5 | C4 | H4 | 123.9° | 126.0° |
| C4 | C5 | C20 | 126.6° | 126.4° |
| C5 | C20 | O21 | 120.8° | 120.0° |
| C5 | C20 | O22 | 114.1° | 120.0° |
| C7 | C6 | C11 | 123.7° | 120.1° |
| C6 | C7 | C8 | 118.6° | 119.8° |
| C6 | C7 | H7 | 121.4° | 120.1° |
| C6 | C11 | C10 | 115.9° | 120.3° |
| C6 | C11 | H11 | 130.9° | 119.8° |
| C8 | C7 | H7 | 120.0° | 120.1° |
| C7 | C8 | C9 | 119.9° | 119.7° |
| C7 | C8 | C12 | 121.5° | 120.1° |
| C9 | C8 | C12 | 118.5° | 120.2° |
| C8 | C9 | C10 | 122.8° | 119.9° |
| C8 | C9 | O14 | 117.5° | 120.1° |
| C8 | C12 | N13 | 178.9° | 180.0° |
| C10 | C9 | O14 | 119.7° | 120.1° |
| C9 | C10 | C11 | 119.0° | 120.1° |
| C9 | C10 | H10 | 128.5° | 120.0° |
| C9 | O14 | C15 | 113.1° | 106.8° |
| C11 | C10 | H10 | 112.5° | 119.9° |
| C10 | C11 | H11 | 113.1° | 119.9° |
| O14 | C15 | C16 | 111.6° | 109.5° |
| O14 | C15 | H151 | 111.4° | 109.4° |
| O14 | C15 | H152 | 111.4° | 109.5° |
| C16 | C15 | H151 | 111.4° | 109.5° |
| C16 | C15 | H152 | 111.4° | 109.5° |
| C15 | C16 | C17 | 112.7° | 109.5° |
| C15 | C16 | C18 | 109.7° | 109.5° |
| C15 | C16 | C19 | 107.6° | 109.5° |
| H151 | C15 | H152 | 99.0° | 109.4° |
| C17 | C16 | C18 | 108.9° | 109.4° |
| C17 | C16 | C19 | 106.2° | 109.5° |
| C16 | C17 | H171 | 111.0° | 109.5° |
| C16 | C17 | H172 | 112.7° | 109.5° |
| C16 | C17 | H173 | 111.0° | 109.5° |
| C18 | C16 | C19 | 111.8° | 109.4° |
| C16 | C18 | H181 | 112.2° | 109.5° |
| C16 | C18 | H182 | 109.7° | 109.5° |
| C16 | C18 | H183 | 112.2° | 109.5° |
| C16 | C19 | H191 | 112.9° | 109.5° |
| C16 | C19 | H192 | 107.6° | 109.4° |
| C16 | C19 | H193 | 112.9° | 109.5° |
| H171 | C17 | H172 | 111.1° | 109.5° |
| H171 | C17 | H173 | 99.3° | 109.5° |
| H172 | C17 | H173 | 111.0° | 109.4° |
| H181 | C18 | H182 | 112.1° | 109.5° |
| H181 | C18 | H183 | 98.3° | 109.4° |
| H182 | C18 | H183 | 112.1° | 109.6° |
| H191 | C19 | H192 | 112.9° | 109.5° |
| H191 | C19 | H193 | 97.5° | 109.5° |
| H192 | C19 | H193 | 112.9° | 109.5° |
| O21 | C20 | O22 | 125.1° | 120.0° |
| C20 | O21 | H21 | 120.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C5 | H1 | 180.0° | 180.0° |
| C1 | N2 | N3 | C6 | 179.7° | 179.8° |
| C1 | N2 | N3 | C4 | 0.2° | 0.4° |
| N2 | C1 | C5 | C4 | 0.3° | 0.1° |
| N2 | C1 | C5 | C20 | 179.3° | 179.9° |
| C1 | N2 | C6 | C7 | 151.3° | 140.1° |
| C1 | N2 | C6 | C11 | 28.7° | 40.0° |
| C5 | C1 | N2 | N3 | 0.3° | 0.2° |
| C5 | C1 | N2 | C6 | 179.4° | 180.0° |
| C1 | C5 | C4 | N3 | 0.2° | 0.3° |
| C1 | C5 | C4 | C20 | 179.6° | 179.8° |
| C1 | C5 | C4 | H4 | 179.7° | 179.9° |
| C1 | C5 | C20 | O21 | 179.2° | 180.0° |
| C1 | C5 | C20 | O22 | 0.8° | 0.1° |
| H1 | C1 | N2 | N3 | 179.7° | 179.8° |
| H1 | C1 | N2 | C6 | 0.6° | 0.0° |
| H1 | C1 | C5 | C4 | 179.7° | 179.9° |
| H1 | C1 | C5 | C20 | 0.7° | 0.1° |
| N2 | N3 | C4 | C5 | 0.0° | 0.4° |
| N2 | N3 | C4 | H4 | 180.0° | 179.8° |
| N3 | N2 | C6 | C7 | 29.1° | 39.7° |
| N3 | N2 | C6 | C11 | 151.0° | 140.3° |
| C6 | N2 | N3 | C4 | 179.4° | 179.8° |
| N2 | C6 | C7 | C11 | 179.9° | 180.0° |
| N2 | C6 | C7 | C8 | 179.8° | 179.7° |
| N2 | C6 | C7 | H7 | 0.1° | 0.0° |
| N2 | C6 | C11 | C10 | 179.7° | 180.0° |
| N2 | C6 | C11 | H11 | 0.3° | 0.0° |
| N3 | C4 | C5 | H4 | 180.0° | 179.7° |
| N3 | C4 | C5 | C20 | 179.4° | 179.8° |
| C4 | C5 | C20 | O21 | 0.4° | 0.2° |
| C4 | C5 | C20 | O22 | 179.7° | 179.9° |
| H4 | C4 | C5 | C20 | 0.7° | 0.1° |
| C5 | C20 | O21 | O22 | 180.0° | 179.9° |
| C5 | C20 | O21 | H21 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 0.1° | 0.6° |
| C6 | C7 | C8 | C12 | 179.8° | 180.0° |
| C7 | C6 | C11 | C10 | 0.2° | 0.0° |
| C7 | C6 | C11 | H11 | 179.7° | 179.9° |
| C11 | C6 | C7 | C8 | 0.1° | 0.3° |
| C11 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C11 | C10 | C9 | 0.2° | 0.0° |
| C6 | C11 | C10 | H11 | 180.0° | 179.9° |
| C6 | C11 | C10 | H10 | 179.8° | 180.0° |
| C7 | C8 | C9 | C12 | 179.7° | 179.4° |
| C7 | C8 | C9 | C10 | 0.2° | 0.6° |
| C7 | C8 | C9 | O14 | 179.6° | 179.7° |
| C7 | C8 | C12 | N13 | 78.8° | 147.8° |
| H7 | C7 | C8 | C9 | 179.9° | 179.7° |
| H7 | C7 | C8 | C12 | 0.1° | 0.3° |
| C8 | C9 | C10 | O14 | 179.7° | 179.7° |
| C8 | C9 | C10 | C11 | 0.0° | 0.3° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C9 | C8 | C12 | N13 | 101.0° | 31.6° |
| C8 | C9 | O14 | C15 | 178.9° | 179.7° |
| C12 | C8 | C9 | C10 | 179.9° | 180.0° |
| C12 | C8 | C9 | O14 | 0.2° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.8° | 179.9° |
| C10 | C9 | O14 | C15 | 0.9° | 0.0° |
| O14 | C9 | C10 | C11 | 179.7° | 180.0° |
| O14 | C9 | C10 | H10 | 0.3° | 0.1° |
| C9 | O14 | C15 | C16 | 145.0° | 180.0° |
| C9 | O14 | C15 | H151 | 89.8° | 60.0° |
| C9 | O14 | C15 | H152 | 19.7° | 59.9° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| O14 | C15 | C16 | H151 | 125.3° | 120.0° |
| O14 | C15 | C16 | H152 | 125.3° | 120.1° |
| O14 | C15 | H151 | H152 | 117.3° | 120.0° |
| O14 | C15 | C16 | C17 | 58.1° | 180.0° |
| O14 | C15 | C16 | C18 | 179.5° | 60.0° |
| O14 | C15 | C16 | C19 | 58.6° | 60.0° |
| C16 | C15 | H151 | H152 | 117.3° | 120.0° |
| C15 | C16 | C17 | C18 | 121.9° | 120.0° |
| C15 | C16 | C17 | C19 | 117.6° | 120.0° |
| C15 | C16 | C18 | C19 | 119.3° | 120.0° |
| C15 | C16 | C17 | H171 | 54.7° | 180.0° |
| C15 | C16 | C17 | H172 | 180.0° | 59.9° |
| C15 | C16 | C17 | H173 | 54.7° | 60.0° |
| C15 | C16 | C18 | H181 | 54.7° | 60.0° |
| C15 | C16 | C18 | H182 | 180.0° | 179.9° |
| C15 | C16 | C18 | H183 | 54.7° | 60.0° |
| C15 | C16 | C19 | H191 | 54.7° | 60.0° |
| C15 | C16 | C19 | H192 | 180.0° | 60.0° |
| C15 | C16 | C19 | H193 | 54.7° | 180.0° |
| H151 | C15 | C16 | C17 | 176.6° | 60.0° |
| H151 | C15 | C16 | C18 | 55.2° | 180.0° |
| H151 | C15 | C16 | C19 | 66.6° | 60.0° |
| H152 | C15 | C16 | C17 | 67.1° | 59.9° |
| H152 | C15 | C16 | C18 | 54.3° | 60.1° |
| H152 | C15 | C16 | C19 | 176.1° | 179.9° |
| C17 | C16 | C18 | C19 | 117.0° | 120.0° |
| C16 | C17 | H171 | H172 | 126.2° | 120.1° |
| C16 | C17 | H171 | H173 | 116.9° | 120.0° |
| C16 | C17 | H172 | H173 | 125.3° | 120.0° |
| C17 | C16 | C18 | H181 | 178.4° | 60.0° |
| C17 | C16 | C18 | H182 | 56.3° | 59.9° |
| C17 | C16 | C18 | H183 | 69.0° | 179.9° |
| C17 | C16 | C19 | H191 | 66.2° | 60.0° |
| C17 | C16 | C19 | H192 | 59.1° | 180.0° |
| C17 | C16 | C19 | H193 | 175.7° | 60.0° |
| C18 | C16 | C17 | H171 | 67.1° | 60.0° |
| C18 | C16 | C17 | H172 | 58.1° | 60.1° |
| C18 | C16 | C17 | H173 | 176.6° | 180.0° |
| C16 | C18 | H181 | H182 | 123.9° | 120.0° |
| C16 | C18 | H181 | H183 | 118.1° | 119.9° |
| C16 | C18 | H182 | H183 | 125.3° | 120.1° |
| C18 | C16 | C19 | H191 | 175.2° | 180.0° |
| C18 | C16 | C19 | H192 | 59.5° | 60.0° |
| C18 | C16 | C19 | H193 | 65.7° | 60.0° |
| C19 | C16 | C17 | H171 | 172.3° | 60.0° |
| C19 | C16 | C17 | H172 | 62.4° | 179.9° |
| C19 | C16 | C17 | H173 | 62.9° | 60.0° |
| C19 | C16 | C18 | H181 | 64.6° | 180.0° |
| C19 | C16 | C18 | H182 | 60.7° | 60.0° |
| C19 | C16 | C18 | H183 | 174.0° | 60.1° |
| C16 | C19 | H191 | H192 | 122.4° | 120.0° |
| C16 | C19 | H191 | H193 | 118.8° | 120.0° |
| C16 | C19 | H192 | H193 | 125.3° | 120.0° |
| H171 | C17 | H172 | H173 | 109.5° | 119.9° |
| H181 | C18 | H182 | H183 | 109.4° | 120.0° |
| H191 | C19 | H192 | H193 | 109.4° | 120.0° |
| O22 | C20 | O21 | H21 | 0.0° | 0.1° |
