QHS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.48Å | 1.49Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C30 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C21 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | N | sing | 1.46Å | 1.48Å | |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C31 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C | sing | 1.48Å | 1.50Å | |
| N | C | sing | 1.35Å | 1.43Å | |
| N | C1 | sing | 1.35Å | 1.45Å | |
| C | O | doub | 1.22Å | 1.22Å | |
| O5 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C11 | C6 | sing | 1.53Å | 1.53Å | |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.57Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| O2 | C3 | doub | 1.21Å | 1.26Å | |
| C3 | O1 | sing | 1.34Å | 1.26Å | |
| C5 | S | sing | 1.81Å | 1.78Å | |
| O4 | S | doub | 1.42Å | 1.44Å | |
| S | C4 | sing | 1.81Å | 1.78Å | |
| S | O3 | doub | 1.42Å | 1.44Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| O1 | H26 | sing | 0.97Å | 0.95Å | |
| C12 | H27 | sing | 1.09Å | 1.10Å | |
| C12 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.08Å | 1.08Å | |
| C18 | H30 | sing | 1.08Å | 1.08Å | |
| C14 | H31 | sing | 1.08Å | 1.08Å | |
| C31 | H32 | sing | 1.08Å | 1.08Å | |
| C30 | H33 | sing | 1.08Å | 1.08Å | |
| C29 | H34 | sing | 1.08Å | 1.08Å | |
| C27 | H35 | sing | 1.08Å | 1.08Å | |
| C25 | H36 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C28 | C29 | 120.4° | 120.1° |
| C28 | C27 | C26 | 119.6° | 120.3° |
| C27 | C28 | H20 | 119.8° | 120.0° |
| C28 | C27 | H35 | 120.2° | 119.9° |
| C28 | C29 | C24 | 120.9° | 119.9° |
| C29 | C28 | H20 | 119.8° | 119.9° |
| C28 | C29 | H34 | 119.6° | 120.1° |
| C27 | C26 | C25 | 120.4° | 120.1° |
| C27 | C26 | H19 | 119.8° | 120.0° |
| C26 | C27 | H35 | 120.1° | 119.8° |
| C29 | C24 | C25 | 117.9° | 119.7° |
| C29 | C24 | C23 | 121.1° | 120.1° |
| C24 | C29 | H34 | 119.6° | 120.0° |
| C26 | C25 | C24 | 120.9° | 119.9° |
| C25 | C26 | H19 | 119.8° | 119.9° |
| C26 | C25 | H36 | 119.6° | 120.1° |
| C25 | C24 | C23 | 121.0° | 120.2° |
| C24 | C25 | H36 | 119.6° | 120.0° |
| C24 | C23 | C22 | 121.3° | 120.0° |
| C24 | C23 | C30 | 121.1° | 119.9° |
| C16 | C15 | C14 | 121.2° | 120.0° |
| C15 | C16 | C17 | 121.0° | 120.0° |
| C15 | C16 | C18 | 117.8° | 120.0° |
| C16 | C15 | H13 | 119.4° | 120.0° |
| C15 | C14 | C13 | 120.9° | 120.0° |
| C14 | C15 | H13 | 119.4° | 120.0° |
| C15 | C14 | H31 | 119.5° | 120.0° |
| C17 | C16 | C18 | 121.2° | 120.0° |
| C16 | C17 | H14 | 109.5° | 109.5° |
| C16 | C17 | H15 | 109.5° | 109.4° |
| C16 | C17 | H16 | 109.5° | 109.4° |
| C23 | C22 | C21 | 121.4° | 120.0° |
| C22 | C23 | C30 | 117.5° | 120.1° |
| C23 | C22 | H18 | 119.3° | 120.0° |
| C22 | C21 | C20 | 120.7° | 120.0° |
| C22 | C21 | H17 | 119.7° | 120.1° |
| C21 | C22 | H18 | 119.3° | 119.9° |
| C16 | C18 | C19 | 121.2° | 120.0° |
| C16 | C18 | H30 | 119.4° | 120.0° |
| C23 | C30 | C31 | 121.3° | 120.0° |
| C23 | C30 | H33 | 119.4° | 120.0° |
| C14 | C13 | C19 | 118.0° | 120.0° |
| C14 | C13 | C12 | 120.6° | 120.0° |
| C13 | C14 | H31 | 119.5° | 119.9° |
| C18 | C19 | C13 | 120.8° | 120.0° |
| C18 | C19 | H29 | 119.6° | 120.0° |
| C19 | C18 | H30 | 119.4° | 120.0° |
| C19 | C13 | C12 | 121.2° | 120.0° |
| C13 | C19 | H29 | 119.6° | 120.0° |
| C13 | C12 | N | 113.8° | 109.5° |
| C13 | C12 | H27 | 108.4° | 109.4° |
| C13 | C12 | H28 | 108.4° | 109.4° |
| C21 | C20 | C31 | 118.3° | 119.9° |
| C21 | C20 | C | 122.6° | 120.1° |
| C20 | C21 | H17 | 119.7° | 120.0° |
| C12 | N | C | 118.6° | 120.1° |
| C12 | N | C1 | 117.8° | 120.0° |
| N | C12 | H27 | 108.4° | 109.5° |
| N | C12 | H28 | 108.4° | 109.5° |
| C30 | C31 | C20 | 120.8° | 120.0° |
| C30 | C31 | H32 | 119.6° | 120.0° |
| C31 | C30 | H33 | 119.3° | 120.0° |
| C31 | C20 | C | 118.8° | 120.0° |
| C20 | C31 | H32 | 119.6° | 120.0° |
| C20 | C | N | 120.3° | 120.0° |
| C20 | C | O | 119.5° | 120.0° |
| C | N | C1 | 123.5° | 120.0° |
| N | C | O | 120.1° | 120.1° |
| N | C1 | O5 | 120.4° | 120.0° |
| N | C1 | N1 | 115.7° | 120.0° |
| O5 | C1 | N1 | 124.0° | 120.0° |
| C1 | N1 | C2 | 123.5° | 120.0° |
| C1 | N1 | H1 | 118.3° | 120.0° |
| C9 | C10 | C11 | 111.3° | 109.5° |
| C10 | C9 | C8 | 111.2° | 109.5° |
| C9 | C10 | H11 | 109.0° | 109.5° |
| C9 | C10 | H12 | 109.0° | 109.4° |
| C10 | C9 | H24 | 109.0° | 109.4° |
| C10 | C9 | H25 | 109.1° | 109.5° |
| C10 | C11 | C6 | 112.2° | 109.5° |
| C11 | C10 | H11 | 109.0° | 109.5° |
| C11 | C10 | H12 | 109.0° | 109.5° |
| C10 | C11 | H22 | 108.8° | 109.5° |
| C10 | C11 | H23 | 108.8° | 109.5° |
| C9 | C8 | C7 | 111.3° | 109.5° |
| C9 | C8 | H9 | 109.0° | 109.5° |
| C9 | C8 | H10 | 109.0° | 109.5° |
| C8 | C9 | H24 | 109.1° | 109.5° |
| C8 | C9 | H25 | 109.0° | 109.5° |
| C11 | C6 | C7 | 109.4° | 109.5° |
| C11 | C6 | C5 | 112.3° | 109.5° |
| C11 | C6 | H6 | 107.6° | 109.4° |
| C6 | C11 | H22 | 108.8° | 109.4° |
| C6 | C11 | H23 | 108.8° | 109.5° |
| N1 | C2 | C3 | 112.0° | 109.5° |
| N1 | C2 | C4 | 112.2° | 109.5° |
| C2 | N1 | H1 | 118.2° | 120.0° |
| N1 | C2 | H21 | 108.4° | 109.5° |
| C8 | C7 | C6 | 112.5° | 109.5° |
| C8 | C7 | H7 | 108.7° | 109.5° |
| C8 | C7 | H8 | 108.7° | 109.5° |
| C7 | C8 | H9 | 109.0° | 109.4° |
| C7 | C8 | H10 | 109.0° | 109.5° |
| C3 | C2 | C4 | 109.7° | 109.5° |
| C2 | C3 | O2 | 118.0° | 120.0° |
| C2 | C3 | O1 | 116.8° | 120.0° |
| C3 | C2 | H21 | 107.4° | 109.4° |
| C2 | C4 | S | 120.1° | 109.5° |
| C2 | C4 | H2 | 106.7° | 109.5° |
| C2 | C4 | H3 | 106.7° | 109.5° |
| C4 | C2 | H21 | 106.9° | 109.4° |
| C7 | C6 | C5 | 112.2° | 109.5° |
| C7 | C6 | H6 | 107.6° | 109.4° |
| C6 | C7 | H7 | 108.7° | 109.5° |
| C6 | C7 | H8 | 108.7° | 109.4° |
| C6 | C5 | S | 116.3° | 109.4° |
| C6 | C5 | H4 | 107.7° | 109.4° |
| C6 | C5 | H5 | 107.7° | 109.5° |
| C5 | C6 | H6 | 107.6° | 109.5° |
| O2 | C3 | O1 | 125.2° | 120.0° |
| C3 | O1 | H26 | 109.5° | 117.0° |
| C5 | S | O4 | 108.5° | 108.6° |
| C5 | S | C4 | 107.2° | 101.9° |
| C5 | S | O3 | 107.6° | 108.6° |
| S | C5 | H4 | 107.7° | 109.5° |
| S | C5 | H5 | 107.7° | 109.5° |
| O4 | S | C4 | 107.6° | 108.6° |
| O4 | S | O3 | 117.4° | 119.2° |
| C4 | S | O3 | 108.2° | 108.5° |
| S | C4 | H2 | 106.8° | 109.4° |
| S | C4 | H3 | 106.7° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.4° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H14 | C17 | H16 | 109.4° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.4° |
| H22 | C11 | H23 | 109.5° | 109.4° |
| H24 | C9 | H25 | 109.4° | 109.5° |
| H27 | C12 | H28 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C28 | C29 | H20 | 180.0° | 179.1° |
| C28 | C27 | C26 | H35 | 180.0° | 179.1° |
| C27 | C28 | C29 | C24 | 0.5° | 0.5° |
| C28 | C27 | C26 | C25 | 0.0° | 0.6° |
| C28 | C27 | C26 | H19 | 180.0° | 179.4° |
| C27 | C28 | C29 | H34 | 179.5° | 179.4° |
| C29 | C28 | C27 | C26 | 0.6° | 0.8° |
| C28 | C29 | C24 | H34 | 180.0° | 179.9° |
| C28 | C29 | C24 | C25 | 0.1° | 0.0° |
| C28 | C29 | C24 | C23 | 179.5° | 179.7° |
| C29 | C28 | C27 | H35 | 179.4° | 180.0° |
| C27 | C26 | C25 | H19 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 0.6° | 0.1° |
| C26 | C27 | C28 | H20 | 179.4° | 180.0° |
| C27 | C26 | C25 | H36 | 179.4° | 180.0° |
| C29 | C24 | C25 | C26 | 0.6° | 0.3° |
| C29 | C24 | C25 | C23 | 179.6° | 179.7° |
| C29 | C24 | C23 | C22 | 40.2° | 0.3° |
| C29 | C24 | C23 | C30 | 143.1° | 179.4° |
| C24 | C29 | C28 | H20 | 179.5° | 179.6° |
| C29 | C24 | C25 | H36 | 179.3° | 179.6° |
| C26 | C25 | C24 | H36 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 179.0° | 180.0° |
| C25 | C26 | C27 | H35 | 180.0° | 179.8° |
| C25 | C24 | C23 | C22 | 139.4° | 180.0° |
| C25 | C24 | C23 | C30 | 37.3° | 0.3° |
| C24 | C25 | C26 | H19 | 179.4° | 180.0° |
| C25 | C24 | C29 | H34 | 179.9° | 180.0° |
| C24 | C23 | C22 | C30 | 176.8° | 179.7° |
| C24 | C23 | C22 | C21 | 175.1° | 180.0° |
| C24 | C23 | C30 | C31 | 175.1° | 179.7° |
| C24 | C23 | C22 | H18 | 4.9° | 0.0° |
| C24 | C23 | C30 | H33 | 4.9° | 0.2° |
| C23 | C24 | C29 | H34 | 0.4° | 0.3° |
| C23 | C24 | C25 | H36 | 1.0° | 0.1° |
| C16 | C15 | C14 | H13 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 177.7° | 179.6° |
| C16 | C15 | C14 | C13 | 0.0° | 0.6° |
| C15 | C16 | C18 | C19 | 1.6° | 0.0° |
| C15 | C16 | C17 | H14 | 91.1° | 90.0° |
| C15 | C16 | C17 | H15 | 148.8° | 150.0° |
| C15 | C16 | C17 | H16 | 28.8° | 30.1° |
| C15 | C16 | C18 | H30 | 178.4° | 180.0° |
| C16 | C15 | C14 | H31 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 176.0° | 180.0° |
| C14 | C15 | C16 | C18 | 1.8° | 0.3° |
| C15 | C14 | C13 | H31 | 180.0° | 179.4° |
| C15 | C14 | C13 | C19 | 2.0° | 0.6° |
| C15 | C14 | C13 | C12 | 173.3° | 179.7° |
| C17 | C16 | C18 | C19 | 176.2° | 179.7° |
| C17 | C16 | C15 | H13 | 4.1° | 0.1° |
| C16 | C17 | H14 | H15 | 120.0° | 120.0° |
| C16 | C17 | H14 | H16 | 120.0° | 120.0° |
| C16 | C17 | H15 | H16 | 120.0° | 119.9° |
| C17 | C16 | C18 | H30 | 3.8° | 0.3° |
| C23 | C22 | C21 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C23 | C30 | C31 | 1.7° | 0.5° |
| C23 | C22 | C21 | H17 | 179.9° | 179.9° |
| C22 | C23 | C30 | H33 | 178.3° | 180.0° |
| C21 | C22 | C23 | C30 | 1.7° | 0.3° |
| C22 | C21 | C20 | H17 | 180.0° | 179.9° |
| C22 | C21 | C20 | C31 | 1.7° | 0.0° |
| C22 | C21 | C20 | C | 172.5° | 179.7° |
| C16 | C18 | C19 | H30 | 180.0° | 180.0° |
| C16 | C18 | C19 | C13 | 0.4° | 0.0° |
| C18 | C16 | C15 | H13 | 178.2° | 179.8° |
| C18 | C16 | C17 | H14 | 91.2° | 89.7° |
| C18 | C16 | C17 | H15 | 28.9° | 30.3° |
| C18 | C16 | C17 | H16 | 148.8° | 150.2° |
| C16 | C18 | C19 | H29 | 179.6° | 180.0° |
| C23 | C30 | C31 | H33 | 180.0° | 179.5° |
| C23 | C30 | C31 | C20 | 0.0° | 0.5° |
| C30 | C23 | C22 | H18 | 178.3° | 179.7° |
| C23 | C30 | C31 | H32 | 180.0° | 179.5° |
| C14 | C13 | C19 | C18 | 2.2° | 0.3° |
| C14 | C13 | C19 | C12 | 175.3° | 179.8° |
| C14 | C13 | C12 | N | 116.4° | 131.7° |
| C13 | C14 | C15 | H13 | 180.0° | 179.5° |
| C14 | C13 | C12 | H27 | 123.0° | 11.7° |
| C14 | C13 | C12 | H28 | 4.3° | 108.2° |
| C14 | C13 | C19 | H29 | 177.8° | 179.7° |
| C18 | C19 | C13 | H29 | 180.0° | 180.0° |
| C18 | C19 | C13 | C12 | 173.1° | 180.0° |
| C19 | C13 | C12 | N | 58.8° | 48.5° |
| C19 | C13 | C12 | H27 | 61.8° | 168.5° |
| C19 | C13 | C12 | H28 | 179.5° | 71.5° |
| C13 | C19 | C18 | H30 | 179.6° | 180.0° |
| C19 | C13 | C14 | H31 | 178.0° | 180.0° |
| C13 | C12 | N | H27 | 120.6° | 120.0° |
| C13 | C12 | N | H28 | 120.7° | 120.0° |
| C13 | C12 | N | C | 104.2° | 96.2° |
| C13 | C12 | N | C1 | 74.0° | 83.8° |
| C13 | C12 | H27 | H28 | 118.0° | 120.0° |
| C12 | C13 | C19 | H29 | 6.9° | 0.1° |
| C12 | C13 | C14 | H31 | 6.7° | 0.2° |
| C21 | C20 | C31 | C30 | 1.7° | 0.2° |
| C21 | C20 | C31 | C | 174.4° | 179.7° |
| C21 | C20 | C | N | 65.1° | 29.5° |
| C21 | C20 | C | O | 116.8° | 150.5° |
| C20 | C21 | C22 | H18 | 179.9° | 180.0° |
| C21 | C20 | C31 | H32 | 178.3° | 179.7° |
| C12 | N | C | C20 | 9.4° | 6.4° |
| C12 | N | C | C1 | 178.1° | 180.0° |
| C12 | N | C | O | 172.5° | 173.6° |
| C12 | N | C1 | O5 | 39.1° | 180.0° |
| C12 | N | C1 | N1 | 140.5° | 0.0° |
| N | C12 | H27 | H28 | 118.0° | 120.1° |
| C30 | C31 | C20 | H32 | 180.0° | 179.9° |
| C30 | C31 | C20 | C | 172.7° | 179.9° |
| C31 | C20 | C | N | 120.7° | 150.8° |
| C31 | C20 | C | O | 57.4° | 29.2° |
| C31 | C20 | C21 | H17 | 178.3° | 179.9° |
| C20 | C31 | C30 | H33 | 180.0° | 180.0° |
| C20 | C | N | O | 178.1° | 180.0° |
| C20 | C | N | C1 | 168.7° | 173.6° |
| C | C20 | C21 | H17 | 7.5° | 0.2° |
| C | C20 | C31 | H32 | 7.3° | 0.0° |
| C | N | C1 | O5 | 139.0° | 0.0° |
| C | N | C1 | N1 | 41.4° | 180.0° |
| C | N | C12 | H27 | 16.4° | 23.7° |
| C | N | C12 | H28 | 135.2° | 143.7° |
| C1 | N | C | O | 9.4° | 6.4° |
| N | C1 | O5 | N1 | 179.6° | 180.0° |
| N | C1 | N1 | C2 | 179.1° | 180.0° |
| N | C1 | N1 | H1 | 0.9° | 0.2° |
| C1 | N | C12 | H27 | 165.4° | 156.3° |
| C1 | N | C12 | H28 | 46.7° | 36.2° |
| O5 | C1 | N1 | C2 | 0.5° | 0.0° |
| O5 | C1 | N1 | H1 | 179.5° | 179.8° |
| C1 | N1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | C3 | 135.9° | 85.2° |
| C1 | N1 | C2 | C4 | 100.2° | 154.7° |
| C1 | N1 | C2 | H21 | 17.6° | 34.8° |
| C9 | C10 | C11 | H11 | 120.3° | 120.0° |
| C9 | C10 | C11 | H12 | 120.3° | 120.0° |
| C10 | C9 | C8 | H24 | 120.3° | 120.0° |
| C10 | C9 | C8 | H25 | 120.3° | 120.0° |
| C9 | C10 | C11 | C6 | 56.1° | 60.0° |
| C10 | C9 | C8 | C7 | 54.0° | 60.0° |
| C10 | C9 | C8 | H9 | 174.3° | 60.0° |
| C10 | C9 | C8 | H10 | 66.3° | 180.0° |
| C9 | C10 | H11 | H12 | 119.1° | 120.0° |
| C9 | C10 | C11 | H22 | 176.6° | 60.0° |
| C9 | C10 | C11 | H23 | 64.3° | 180.0° |
| C10 | C9 | H24 | H25 | 119.2° | 120.0° |
| C11 | C10 | C9 | C8 | 54.4° | 60.0° |
| C10 | C11 | C6 | H22 | 120.4° | 120.0° |
| C10 | C11 | C6 | H23 | 120.4° | 120.0° |
| C10 | C11 | C6 | C7 | 55.8° | 59.9° |
| C10 | C11 | C6 | C5 | 179.0° | NaN° |
| C10 | C11 | C6 | H6 | 60.8° | 60.0° |
| C11 | C10 | H11 | H12 | 119.2° | 120.0° |
| C10 | C11 | H22 | H23 | 118.8° | 120.0° |
| C11 | C10 | C9 | H24 | 65.9° | 180.0° |
| C11 | C10 | C9 | H25 | 174.7° | 60.0° |
| C9 | C8 | C7 | H9 | 120.3° | 120.0° |
| C9 | C8 | C7 | H10 | 120.3° | 120.0° |
| C9 | C8 | C7 | C6 | 55.4° | 60.0° |
| C9 | C8 | C7 | H7 | 65.0° | 180.0° |
| C9 | C8 | C7 | H8 | 175.9° | 60.0° |
| C9 | C8 | H9 | H10 | 119.2° | 120.0° |
| C8 | C9 | C10 | H11 | 65.9° | 180.0° |
| C8 | C9 | C10 | H12 | 174.7° | 60.0° |
| C8 | C9 | H24 | H25 | 119.2° | 120.1° |
| C11 | C6 | C7 | C8 | 55.5° | 59.9° |
| C11 | C6 | C7 | C5 | 125.3° | 120.1° |
| C11 | C6 | C7 | H6 | 116.6° | 119.9° |
| C11 | C6 | C5 | H6 | 118.2° | 120.0° |
| C11 | C6 | C5 | S | 92.0° | 65.0° |
| C11 | C6 | C5 | H4 | 29.0° | 55.0° |
| C11 | C6 | C5 | H5 | 147.0° | 175.0° |
| C11 | C6 | C7 | H7 | 65.0° | 180.0° |
| C11 | C6 | C7 | H8 | 175.9° | 60.1° |
| C6 | C11 | C10 | H11 | 64.1° | 180.0° |
| C6 | C11 | C10 | H12 | 176.4° | 60.0° |
| C6 | C11 | H22 | H23 | 118.7° | 120.0° |
| N1 | C2 | C3 | C4 | 125.3° | 120.0° |
| N1 | C2 | C3 | H21 | 118.8° | 120.0° |
| N1 | C2 | C4 | H21 | 118.7° | 120.0° |
| N1 | C2 | C3 | O2 | 22.3° | 0.0° |
| N1 | C2 | C3 | O1 | 158.3° | 180.0° |
| N1 | C2 | C4 | S | 67.4° | 60.0° |
| N1 | C2 | C4 | H2 | 54.1° | 60.0° |
| N1 | C2 | C4 | H3 | 171.1° | 180.0° |
| C8 | C7 | C6 | H7 | 120.4° | 120.0° |
| C8 | C7 | C6 | H8 | 120.5° | 120.0° |
| C8 | C7 | C6 | C5 | 179.3° | 180.0° |
| C8 | C7 | C6 | H6 | 61.2° | 60.0° |
| C8 | C7 | H7 | H8 | 118.6° | 120.0° |
| C7 | C8 | H9 | H10 | 119.2° | 119.9° |
| C7 | C8 | C9 | H24 | 66.3° | 180.0° |
| C7 | C8 | C9 | H25 | 174.3° | 60.0° |
| C3 | C2 | C4 | H21 | 116.1° | 119.9° |
| C2 | C3 | O2 | O1 | 179.4° | 179.9° |
| C3 | C2 | C4 | S | 167.4° | 180.0° |
| C3 | C2 | N1 | H1 | 44.1° | 95.0° |
| C3 | C2 | C4 | H2 | 71.1° | 60.0° |
| C3 | C2 | C4 | H3 | 45.9° | 59.9° |
| C2 | C3 | O1 | H26 | 179.4° | 180.0° |
| C4 | C2 | C3 | O2 | 103.0° | 120.0° |
| C4 | C2 | C3 | O1 | 76.4° | 59.9° |
| C2 | C4 | S | C5 | 45.4° | 180.0° |
| C2 | C4 | S | O4 | 71.1° | 65.4° |
| C2 | C4 | S | H2 | 121.5° | 120.0° |
| C2 | C4 | S | H3 | 121.5° | 120.1° |
| C2 | C4 | S | O3 | 161.2° | 65.6° |
| C4 | C2 | N1 | H1 | 79.8° | 25.0° |
| C2 | C4 | H2 | H3 | 115.2° | 120.0° |
| C7 | C6 | C5 | H6 | 118.1° | 120.0° |
| C7 | C6 | C5 | S | 144.3° | 175.0° |
| C7 | C6 | C5 | H4 | 94.7° | 65.0° |
| C7 | C6 | C5 | H5 | 23.3° | 55.0° |
| C6 | C7 | H7 | H8 | 118.7° | 119.9° |
| C6 | C7 | C8 | H9 | 175.7° | 60.1° |
| C6 | C7 | C8 | H10 | 64.9° | 180.0° |
| C7 | C6 | C11 | H22 | 176.2° | 60.1° |
| C7 | C6 | C11 | H23 | 64.7° | 180.0° |
| C6 | C5 | S | H4 | 121.0° | 120.0° |
| C6 | C5 | S | H5 | 121.0° | 120.0° |
| C6 | C5 | S | O4 | 52.6° | 65.5° |
| C6 | C5 | S | C4 | 168.4° | 180.0° |
| C6 | C5 | S | O3 | 75.4° | 65.5° |
| C6 | C5 | H4 | H5 | 116.9° | 120.0° |
| C5 | C6 | C7 | H7 | 60.3° | 60.0° |
| C5 | C6 | C7 | H8 | 58.8° | 60.0° |
| C5 | C6 | C11 | H22 | 58.6° | 60.0° |
| C5 | C6 | C11 | H23 | 60.6° | 60.0° |
| O2 | C3 | C2 | H21 | 141.1° | 120.1° |
| O2 | C3 | O1 | H26 | 0.0° | 0.1° |
| O1 | C3 | C2 | H21 | 39.5° | 60.0° |
| C5 | S | O4 | C4 | 115.6° | 110.1° |
| C5 | S | O4 | O3 | 122.2° | 125.0° |
| C5 | S | C4 | O3 | 115.8° | 114.5° |
| C5 | S | C4 | H2 | 166.9° | 60.0° |
| C5 | S | C4 | H3 | 76.1° | 59.9° |
| S | C5 | H4 | H5 | 116.9° | 120.0° |
| S | C5 | C6 | H6 | 26.2° | 55.0° |
| O4 | S | C4 | O3 | 127.8° | 131.0° |
| O4 | S | C4 | H2 | 50.4° | 54.5° |
| O4 | S | C4 | H3 | 167.4° | 174.5° |
| O4 | S | C5 | H4 | 68.4° | 174.5° |
| O4 | S | C5 | H5 | 173.6° | 54.5° |
| S | C4 | H2 | H3 | 115.2° | 120.0° |
| C4 | S | C5 | H4 | 47.4° | 60.0° |
| C4 | S | C5 | H5 | 70.6° | 60.0° |
| S | C4 | C2 | H21 | 51.3° | 60.1° |
| O3 | S | C4 | H2 | 77.3° | 174.5° |
| O3 | S | C4 | H3 | 39.7° | 54.5° |
| O3 | S | C5 | H4 | 163.6° | 54.5° |
| O3 | S | C5 | H5 | 45.6° | 174.5° |
| H1 | N1 | C2 | H21 | 162.4° | 145.0° |
| H2 | C4 | C2 | H21 | 172.8° | 180.0° |
| H3 | C4 | C2 | H21 | 70.2° | 60.0° |
| H4 | C5 | C6 | H6 | 147.2° | 175.0° |
| H5 | C5 | C6 | H6 | 94.8° | 65.0° |
| H6 | C6 | C7 | H7 | 178.4° | 60.0° |
| H6 | C6 | C7 | H8 | 59.3° | 180.0° |
| H6 | C6 | C11 | H22 | 59.6° | 180.0° |
| H6 | C6 | C11 | H23 | 178.7° | 60.0° |
| H7 | C7 | C8 | H9 | 55.3° | 60.0° |
| H7 | C7 | C8 | H10 | 174.7° | 60.0° |
| H8 | C7 | C8 | H9 | 63.8° | 180.0° |
| H8 | C7 | C8 | H10 | 55.6° | 60.1° |
| H9 | C8 | C9 | H24 | 54.0° | 60.0° |
| H9 | C8 | C9 | H25 | 65.4° | 180.0° |
| H10 | C8 | C9 | H24 | 173.5° | 60.0° |
| H10 | C8 | C9 | H25 | 54.0° | 60.0° |
| H11 | C10 | C11 | H22 | 56.3° | 60.0° |
| H11 | C10 | C11 | H23 | 175.4° | 60.0° |
| H11 | C10 | C9 | H24 | 173.9° | 60.0° |
| H11 | C10 | C9 | H25 | 54.4° | 60.0° |
| H12 | C10 | C11 | H22 | 63.2° | 180.0° |
| H12 | C10 | C11 | H23 | 56.0° | 60.1° |
| H12 | C10 | C9 | H24 | 54.4° | 60.0° |
| H12 | C10 | C9 | H25 | 65.0° | 180.0° |
| H13 | C15 | C14 | H31 | 0.0° | 0.1° |
| H14 | C17 | H15 | H16 | 120.0° | 120.1° |
| H17 | C21 | C22 | H18 | 0.1° | 0.1° |
| H19 | C26 | C27 | H35 | 0.0° | 0.3° |
| H19 | C26 | C25 | H36 | 0.6° | 0.1° |
| H20 | C28 | C29 | H34 | 0.6° | 0.3° |
| H20 | C28 | C27 | H35 | 0.6° | 0.9° |
| H29 | C19 | C18 | H30 | 0.4° | 0.0° |
| H32 | C31 | C30 | H33 | 0.1° | 0.0° |
