SH4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | P1 | sing | 1.55Å | 1.53Å | |
| P1 | O2 | doub | 1.55Å | 1.52Å | |
| P1 | O3 | sing | 1.61Å | 1.63Å | |
| P1 | C9 | sing | 1.82Å | 1.76Å | |
| O3 | C1 | sing | 1.43Å | 1.45Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | C8 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | N1 | sing | 1.40Å | 1.47Å | |
| C13 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| N1 | C14 | sing | 1.35Å | 1.35Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C14 | O4 | doub | 1.21Å | 1.24Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | P1 | O2 | 107.6° | 109.4° |
| O1 | P1 | O3 | 107.3° | 109.5° |
| O1 | P1 | C9 | 113.5° | 109.5° |
| O2 | P1 | O3 | 108.5° | 109.4° |
| O2 | P1 | C9 | 119.0° | 109.5° |
| O3 | P1 | C9 | 100.0° | 109.5° |
| P1 | O3 | C1 | 127.5° | 123.0° |
| P1 | C9 | C10 | 113.8° | 109.5° |
| P1 | C9 | H91 | 108.1° | 109.4° |
| P1 | C9 | H92 | 107.1° | 109.4° |
| O3 | C1 | C2 | 121.5° | 109.5° |
| O3 | C1 | C8 | 106.4° | 109.5° |
| O3 | C1 | H1 | 103.8° | 109.4° |
| C2 | C1 | C8 | 111.4° | 109.4° |
| C2 | C1 | H1 | 97.9° | 109.5° |
| C1 | C2 | C3 | 122.0° | 120.0° |
| C1 | C2 | C7 | 118.6° | 120.0° |
| C8 | C1 | H1 | 115.7° | 109.5° |
| C1 | C8 | H81 | 109.5° | 109.5° |
| C1 | C8 | H82 | 109.5° | 109.5° |
| C1 | C8 | H83 | 109.4° | 109.5° |
| C3 | C2 | C7 | 119.4° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C2 | C7 | C6 | 120.2° | 120.0° |
| C2 | C7 | H7 | 119.9° | 120.1° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.1° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | C7 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C7 | C6 | H6 | 120.1° | 120.0° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| H81 | C8 | H82 | 109.5° | 109.4° |
| H81 | C8 | H83 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.4° |
| C10 | C9 | H91 | 108.1° | 109.5° |
| C10 | C9 | H92 | 107.1° | 109.5° |
| C9 | C10 | C11 | 118.0° | 119.9° |
| C9 | C10 | C17 | 122.5° | 119.9° |
| H91 | C9 | H92 | 112.9° | 109.5° |
| C11 | C10 | C17 | 119.5° | 120.1° |
| C10 | C11 | C12 | 120.9° | 120.0° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C10 | C17 | C16 | 119.7° | 120.1° |
| C10 | C17 | H17 | 120.2° | 120.0° |
| C12 | C11 | H11 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.4° | 120.0° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C13 | N1 | 117.0° | 120.1° |
| C12 | C13 | C16 | 118.7° | 119.8° |
| N1 | C13 | C16 | 124.4° | 120.1° |
| C13 | N1 | C14 | 135.2° | 120.0° |
| C13 | N1 | HN1 | 112.4° | 120.0° |
| C13 | C16 | C17 | 120.8° | 119.9° |
| C13 | C16 | H16 | 119.6° | 120.0° |
| C14 | N1 | HN1 | 112.4° | 120.0° |
| N1 | C14 | O4 | 125.0° | 120.0° |
| N1 | C14 | C15 | 115.2° | 120.0° |
| O4 | C14 | C15 | 119.8° | 120.0° |
| C14 | C15 | H151 | 109.5° | 109.5° |
| C14 | C15 | H152 | 109.5° | 109.5° |
| C14 | C15 | H153 | 109.4° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.4° |
| C17 | C16 | H16 | 119.6° | 120.1° |
| C16 | C17 | H17 | 120.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P1 | O2 | O3 | 115.8° | 120.0° |
| O1 | P1 | O2 | C9 | 130.9° | 120.0° |
| O1 | P1 | O3 | C9 | 118.6° | 120.0° |
| O1 | P1 | O3 | C1 | 68.0° | 65.0° |
| O1 | P1 | C9 | C10 | 70.7° | 65.0° |
| O1 | P1 | C9 | H91 | 49.3° | 175.0° |
| O1 | P1 | C9 | H92 | 171.2° | 55.0° |
| O2 | P1 | O3 | C9 | 125.4° | 120.0° |
| O2 | P1 | O3 | C1 | 48.0° | 55.0° |
| O2 | P1 | C9 | C10 | 57.5° | 55.0° |
| O2 | P1 | C9 | H91 | 177.5° | 65.0° |
| O2 | P1 | C9 | H92 | 60.6° | 175.0° |
| P1 | O3 | C1 | C2 | 64.0° | 120.1° |
| P1 | O3 | C1 | C8 | 167.1° | 120.0° |
| P1 | O3 | C1 | H1 | 44.5° | 0.0° |
| O3 | P1 | C9 | C10 | 175.3° | 175.0° |
| O3 | P1 | C9 | H91 | 64.7° | 55.0° |
| O3 | P1 | C9 | H92 | 57.2° | 65.0° |
| C9 | P1 | O3 | C1 | 173.4° | 175.0° |
| P1 | C9 | C10 | H91 | 120.0° | 120.0° |
| P1 | C9 | C10 | H92 | 118.1° | 119.9° |
| P1 | C9 | H91 | H92 | 118.2° | 120.0° |
| P1 | C9 | C10 | C11 | 96.1° | 90.0° |
| P1 | C9 | C10 | C17 | 84.5° | 90.3° |
| O3 | C1 | C2 | C8 | 126.7° | 120.0° |
| O3 | C1 | C2 | H1 | 111.6° | 120.0° |
| O3 | C1 | C8 | H1 | 114.8° | 120.0° |
| O3 | C1 | C2 | C3 | 70.0° | 145.0° |
| O3 | C1 | C2 | C7 | 111.4° | 35.3° |
| O3 | C1 | C8 | H81 | 124.4° | 180.0° |
| O3 | C1 | C8 | H82 | 115.6° | 60.0° |
| O3 | C1 | C8 | H83 | 4.4° | 60.0° |
| C2 | C1 | C8 | H1 | 110.7° | 120.1° |
| C1 | C2 | C3 | C7 | 178.6° | 179.7° |
| C1 | C2 | C3 | C4 | 178.6° | 179.9° |
| C1 | C2 | C3 | H3 | 1.4° | 0.1° |
| C1 | C2 | C7 | C6 | 178.6° | 179.8° |
| C1 | C2 | C7 | H7 | 1.4° | 0.0° |
| C2 | C1 | C8 | H81 | 10.2° | 60.1° |
| C2 | C1 | C8 | H82 | 109.8° | 180.0° |
| C2 | C1 | C8 | H83 | 130.2° | 60.0° |
| C8 | C1 | C2 | C3 | 56.7° | 95.0° |
| C8 | C1 | C2 | C7 | 121.9° | 84.7° |
| C1 | C8 | H81 | H82 | 120.0° | 120.0° |
| C1 | C8 | H81 | H83 | 120.0° | 120.1° |
| C1 | C8 | H82 | H83 | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 178.3° | 25.0° |
| H1 | C1 | C2 | C7 | 0.3° | 155.3° |
| H1 | C1 | C8 | H81 | 120.9° | 60.0° |
| H1 | C1 | C8 | H82 | 0.9° | 59.9° |
| H1 | C1 | C8 | H83 | 119.1° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C3 | C2 | C7 | C6 | 0.0° | 0.5° |
| C3 | C2 | C7 | H7 | 180.0° | 179.7° |
| C7 | C2 | C3 | C4 | 0.0° | 0.3° |
| C7 | C2 | C3 | H3 | 180.0° | 179.8° |
| C2 | C7 | C6 | C5 | 0.1° | 0.4° |
| C2 | C7 | C6 | H7 | 180.0° | 179.8° |
| C2 | C7 | C6 | H6 | 179.9° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 179.9° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | H7 | 180.0° | 179.8° |
| H5 | C5 | C6 | C7 | 179.8° | 179.8° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
| C10 | C9 | H91 | H92 | 118.2° | 120.1° |
| C9 | C10 | C11 | C17 | 179.5° | 179.7° |
| C9 | C10 | C11 | C12 | 179.5° | 179.9° |
| C9 | C10 | C11 | H11 | 0.5° | 0.0° |
| C9 | C10 | C17 | C16 | 179.3° | 179.8° |
| C9 | C10 | C17 | H17 | 0.7° | 0.1° |
| H91 | C9 | C10 | C11 | 143.9° | 30.0° |
| H91 | C9 | C10 | C17 | 35.5° | 149.8° |
| H92 | C9 | C10 | C11 | 22.0° | 150.1° |
| H92 | C9 | C10 | C17 | 157.4° | 29.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C10 | C17 | C16 | 0.1° | 0.5° |
| C11 | C10 | C17 | H17 | 179.9° | 179.8° |
| C17 | C10 | C11 | C12 | 0.0° | 0.2° |
| C17 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C17 | C16 | C13 | 0.1° | 0.5° |
| C10 | C17 | C16 | H17 | 180.0° | 179.7° |
| C10 | C17 | C16 | H16 | 179.9° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | N1 | 179.7° | 180.0° |
| C11 | C12 | C13 | C16 | 0.2° | 0.0° |
| H11 | C11 | C12 | C13 | 179.8° | 180.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.1° |
| C12 | C13 | N1 | C16 | 179.9° | 179.9° |
| C12 | C13 | N1 | C14 | 179.7° | 33.2° |
| C12 | C13 | N1 | HN1 | 0.3° | 146.7° |
| C12 | C13 | C16 | C17 | 0.1° | 0.3° |
| C12 | C13 | C16 | H16 | 179.9° | 180.0° |
| H12 | C12 | C13 | N1 | 0.3° | 0.1° |
| H12 | C12 | C13 | C16 | 179.8° | 180.0° |
| C13 | N1 | C14 | HN1 | 180.0° | 180.0° |
| C13 | N1 | C14 | O4 | 0.0° | 5.3° |
| C13 | N1 | C14 | C15 | 179.9° | 174.7° |
| N1 | C13 | C16 | C17 | 179.8° | 179.7° |
| N1 | C13 | C16 | H16 | 0.2° | 0.0° |
| C16 | C13 | N1 | C14 | 0.2° | 146.7° |
| C16 | C13 | N1 | HN1 | 179.8° | 33.3° |
| C13 | C16 | C17 | H16 | 180.0° | 179.7° |
| C13 | C16 | C17 | H17 | 179.9° | 179.8° |
| N1 | C14 | O4 | C15 | 179.9° | 180.0° |
| N1 | C14 | C15 | H151 | 108.2° | 0.0° |
| N1 | C14 | C15 | H152 | 11.8° | 120.0° |
| N1 | C14 | C15 | H153 | 131.8° | 120.0° |
| HN1 | N1 | C14 | O4 | 180.0° | 174.7° |
| HN1 | N1 | C14 | C15 | 0.1° | 5.3° |
| O4 | C14 | C15 | H151 | 71.8° | 180.0° |
| O4 | C14 | C15 | H152 | 168.2° | 59.9° |
| O4 | C14 | C15 | H153 | 48.2° | 60.0° |
| C14 | C15 | H151 | H152 | 120.0° | 120.1° |
| C14 | C15 | H151 | H153 | 120.0° | 120.0° |
| C14 | C15 | H152 | H153 | 120.0° | 120.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
