SH7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C16 | doub | 1.22Å | 1.20Å | |
| O4 | C16 | sing | 1.35Å | 1.35Å | |
| C16 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | doub | 1.39Å | 1.35Å | |
| C15 | C23 | sing | 1.47Å | 1.46Å | |
| C14 | C13 | sing | 1.42Å | 1.43Å | |
| O6 | C23 | doub | 1.22Å | 1.20Å | |
| C23 | O1 | sing | 1.35Å | 1.38Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| C13 | C1 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | C1 | sing | 1.35Å | 1.38Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| O4 | C6 | sing | 1.36Å | 55.95Å | |
| C6 | C7 | sing | 1.39Å | 0.00Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 0.00Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 0.00Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 0.00Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 0.00Å | Aromatic |
| C11 | C6 | doub | 1.39Å | 0.00Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 0.00Å | |
| C7 | H1 | sing | 1.08Å | 0.00Å | |
| C8 | H9 | sing | 1.08Å | 0.00Å | |
| C9 | H10 | sing | 1.08Å | 0.00Å | |
| C11 | H11 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C16 | O4 | 124.3° | 120.0° |
| O5 | C16 | C15 | 124.4° | 120.0° |
| O4 | C16 | C15 | 111.3° | 120.0° |
| C16 | O4 | C6 | 102.7° | 117.0° |
| C16 | C15 | C14 | 121.8° | 121.4° |
| C16 | C15 | C23 | 118.2° | 121.4° |
| C14 | C15 | C23 | 119.9° | 117.2° |
| C15 | C14 | C13 | 121.6° | 117.9° |
| C15 | C14 | H2 | 119.2° | 121.1° |
| C15 | C23 | O6 | 126.1° | 121.0° |
| C15 | C23 | O1 | 117.5° | 117.9° |
| C14 | C13 | C12 | 124.2° | 120.5° |
| C14 | C13 | C1 | 117.8° | 119.9° |
| C13 | C14 | H2 | 119.2° | 121.1° |
| O6 | C23 | O1 | 116.5° | 121.1° |
| C23 | O1 | C1 | 122.4° | 116.4° |
| C13 | C12 | C4 | 121.5° | 119.8° |
| C12 | C13 | C1 | 118.0° | 119.7° |
| C13 | C12 | H3 | 119.2° | 120.1° |
| C12 | C4 | C5 | 121.3° | 119.7° |
| C12 | C4 | C3 | 118.4° | 120.6° |
| C4 | C12 | H3 | 119.2° | 120.1° |
| C13 | C1 | O1 | 120.8° | 120.2° |
| C13 | C1 | C2 | 121.6° | 119.5° |
| C5 | C4 | C3 | 120.0° | 119.7° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| C4 | C5 | H7 | 109.4° | 109.5° |
| C4 | C5 | H8 | 109.5° | 109.5° |
| C4 | C3 | C2 | 121.4° | 120.6° |
| C4 | C3 | H4 | 119.3° | 119.7° |
| O1 | C1 | C2 | 117.6° | 120.3° |
| C1 | C2 | C3 | 119.1° | 119.9° |
| C1 | C2 | H5 | 120.5° | 120.1° |
| C2 | C3 | H4 | 119.3° | 119.7° |
| C3 | C2 | H5 | 120.5° | 120.1° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H6 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| O4 | C6 | C7 | 90.0° | 120.0° |
| O4 | C6 | C11 | 90.0° | 120.1° |
| C6 | C7 | C8 | 90.0° | 119.9° |
| C7 | C6 | C11 | 90.0° | 119.9° |
| C6 | C7 | H1 | 90.0° | 120.1° |
| C7 | C8 | C9 | 90.0° | 120.1° |
| C8 | C7 | H1 | 90.0° | 120.0° |
| C7 | C8 | H9 | 90.0° | 120.0° |
| C8 | C9 | C10 | 90.0° | 120.1° |
| C9 | C8 | H9 | 90.0° | 120.0° |
| C8 | C9 | H10 | 90.0° | 119.9° |
| C9 | C10 | C11 | 90.0° | 120.0° |
| C9 | C10 | CL1 | 90.0° | 120.0° |
| C10 | C9 | H10 | 90.0° | 120.0° |
| C10 | C11 | C6 | 90.0° | 119.9° |
| C11 | C10 | CL1 | 90.0° | 120.0° |
| C10 | C11 | H11 | 90.0° | 120.0° |
| C6 | C11 | H11 | 90.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C16 | O4 | C15 | 178.9° | 179.8° |
| O5 | C16 | C15 | C14 | 168.0° | 0.0° |
| O5 | C16 | C15 | C23 | 12.5° | 179.7° |
| O5 | C16 | O4 | C6 | 87.7° | 4.9° |
| O4 | C16 | C15 | C14 | 13.1° | 179.7° |
| O4 | C16 | C15 | C23 | 166.4° | 0.0° |
| C16 | O4 | C6 | C7 | 90.0° | 77.0° |
| C16 | O4 | C6 | C11 | 90.0° | 103.2° |
| C16 | C15 | C14 | C23 | 179.5° | 179.7° |
| C16 | C15 | C14 | C13 | 179.5° | 178.5° |
| C16 | C15 | C23 | O6 | 1.8° | 26.0° |
| C16 | C15 | C23 | O1 | 178.9° | 153.9° |
| C16 | C15 | C14 | H2 | 0.5° | 1.5° |
| C15 | C16 | O4 | C6 | 93.4° | 175.3° |
| C15 | C14 | C13 | H2 | 180.0° | 180.0° |
| C14 | C15 | C23 | O6 | 178.8° | 154.3° |
| C14 | C15 | C23 | O1 | 0.6° | 25.8° |
| C15 | C14 | C13 | C12 | 176.3° | 170.2° |
| C15 | C14 | C13 | C1 | 0.8° | 9.3° |
| C23 | C15 | C14 | C13 | 0.1° | 1.2° |
| C15 | C23 | O6 | O1 | 179.4° | 179.9° |
| C15 | C23 | O1 | C1 | 0.6° | 39.3° |
| C23 | C15 | C14 | H2 | 179.9° | 178.8° |
| C14 | C13 | C12 | C1 | 177.0° | 179.5° |
| C14 | C13 | C12 | C4 | 176.2° | 177.8° |
| C14 | C13 | C1 | O1 | 0.8° | 4.0° |
| C14 | C13 | C1 | C2 | 178.3° | 177.5° |
| C14 | C13 | C12 | H3 | 3.8° | 2.2° |
| O6 | C23 | O1 | C1 | 178.9° | 140.8° |
| C23 | O1 | C1 | C13 | 0.1° | 28.6° |
| C23 | O1 | C1 | C2 | 177.7° | 152.9° |
| C13 | C12 | C4 | H3 | 180.0° | 180.0° |
| C13 | C12 | C4 | C5 | 171.3° | 179.7° |
| C13 | C12 | C4 | C3 | 2.4° | 0.4° |
| C12 | C13 | C1 | O1 | 176.4° | 176.5° |
| C12 | C13 | C1 | C2 | 1.0° | 2.0° |
| C12 | C13 | C14 | H2 | 3.7° | 9.8° |
| C4 | C12 | C13 | C1 | 0.8° | 1.7° |
| C12 | C4 | C5 | C3 | 173.6° | 179.9° |
| C12 | C4 | C3 | C2 | 2.2° | 0.6° |
| C12 | C4 | C3 | H4 | 177.8° | 179.5° |
| C12 | C4 | C5 | H6 | 86.7° | 90.1° |
| C12 | C4 | C5 | H7 | 153.2° | 150.0° |
| C12 | C4 | C5 | H8 | 33.3° | 30.0° |
| C13 | C1 | O1 | C2 | 177.6° | 178.5° |
| C13 | C1 | C2 | C3 | 1.3° | 1.1° |
| C1 | C13 | C14 | H2 | 179.2° | 170.6° |
| C1 | C13 | C12 | H3 | 179.2° | 178.3° |
| C13 | C1 | C2 | H5 | 178.8° | 178.9° |
| C5 | C4 | C3 | C2 | 171.6° | 179.3° |
| C5 | C4 | C12 | H3 | 8.7° | 0.3° |
| C5 | C4 | C3 | H4 | 8.4° | 0.6° |
| C4 | C5 | H6 | H7 | 120.0° | 120.0° |
| C4 | C5 | H6 | H8 | 120.0° | 120.0° |
| C4 | C5 | H7 | H8 | 120.0° | 120.1° |
| C4 | C3 | C2 | C1 | 0.4° | 0.2° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C3 | C4 | C12 | H3 | 177.6° | 179.6° |
| C4 | C3 | C2 | H5 | 179.6° | 179.8° |
| C3 | C4 | C5 | H6 | 86.9° | 90.0° |
| C3 | C4 | C5 | H7 | 33.1° | 29.9° |
| C3 | C4 | C5 | H8 | 153.1° | 150.0° |
| O1 | C1 | C2 | C3 | 176.3° | 177.4° |
| O1 | C1 | C2 | H5 | 3.7° | 2.6° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | H4 | 179.6° | 179.8° |
| H4 | C3 | C2 | H5 | 0.4° | 0.1° |
| H6 | C5 | H7 | H8 | 120.0° | 120.0° |
| O4 | C6 | C7 | C11 | 90.0° | 179.8° |
| O4 | C6 | C7 | C8 | 90.0° | 180.0° |
| O4 | C6 | C11 | C10 | 90.0° | 179.7° |
| O4 | C6 | C7 | H1 | 90.0° | 0.0° |
| O4 | C6 | C11 | H11 | 90.0° | 0.3° |
| C6 | C7 | C8 | H1 | 90.0° | 180.0° |
| C6 | C7 | C8 | C9 | 90.0° | 0.1° |
| C7 | C6 | C11 | C10 | 90.0° | 0.5° |
| C6 | C7 | C8 | H9 | 90.0° | 180.0° |
| C7 | C6 | C11 | H11 | 90.0° | 180.0° |
| C7 | C8 | C9 | H9 | 90.0° | 179.9° |
| C7 | C8 | C9 | C10 | 90.0° | 0.0° |
| C8 | C7 | C6 | C11 | 90.0° | 0.2° |
| C7 | C8 | C9 | H10 | 90.0° | 179.9° |
| C8 | C9 | C10 | H10 | 90.0° | 179.9° |
| C8 | C9 | C10 | C11 | 90.0° | 0.3° |
| C8 | C9 | C10 | CL1 | 90.0° | 180.0° |
| C9 | C8 | C7 | H1 | 90.0° | 180.0° |
| C9 | C10 | C11 | CL1 | 90.0° | 179.7° |
| C9 | C10 | C11 | C6 | 90.0° | 0.6° |
| C10 | C9 | C8 | H9 | 90.0° | 180.0° |
| C9 | C10 | C11 | H11 | 90.0° | 180.0° |
| C10 | C11 | C6 | H11 | 90.0° | 179.4° |
| C11 | C10 | C9 | H10 | 90.0° | 179.8° |
| C6 | C11 | C10 | CL1 | 90.0° | 179.7° |
| C11 | C6 | C7 | H1 | 90.0° | 179.8° |
| CL1 | C10 | C9 | H10 | 90.0° | 0.1° |
| CL1 | C10 | C11 | H11 | 90.0° | 0.3° |
| H1 | C7 | C8 | H9 | 90.0° | 0.0° |
| H9 | C8 | C9 | H10 | 90.0° | 0.0° |
