Q01
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C20 | sing | 1.53Å | 1.54Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C23 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.51Å | 1.54Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N3 | sing | 1.40Å | 1.43Å | |
| C27 | C26 | sing | 1.54Å | 1.51Å | |
| C27 | N2 | sing | 1.47Å | 1.48Å | |
| C26 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C15 | sing | 1.47Å | 1.46Å | |
| N2 | C14 | sing | 1.47Å | 1.48Å | |
| N2 | S1 | sing | 1.66Å | 1.58Å | |
| O4 | S1 | doub | 1.42Å | 1.43Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.59Å | |
| N1 | C13 | sing | 1.39Å | 1.42Å | |
| C28 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C29 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.51Å | |
| C11 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| O1 | C12 | doub | 1.22Å | 1.30Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.77Å | |
| C12 | O2 | sing | 1.35Å | 1.23Å | |
| C7 | C | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | N | sing | 1.35Å | 1.35Å | |
| S | C8 | sing | 1.81Å | 1.80Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C1 | sing | 1.40Å | 1.41Å | |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.08Å | 1.08Å | |
| C17 | H28 | sing | 1.08Å | 1.08Å | |
| N1 | H29 | sing | 0.97Å | 1.00Å | |
| O2 | H30 | sing | 0.97Å | 0.95Å | |
| C10 | H31 | sing | 1.08Å | 1.08Å | |
| C28 | H32 | sing | 1.08Å | 1.08Å | |
| C29 | H33 | sing | 1.08Å | 1.08Å | |
| C7 | H34 | sing | 1.09Å | 1.10Å | |
| C7 | H35 | sing | 1.09Å | 1.10Å | |
| N | H36 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C20 | C21 | 107.6° | 109.5° |
| C22 | C20 | C23 | 107.4° | 109.4° |
| C22 | C20 | C19 | 112.3° | 109.5° |
| C20 | C22 | H24 | 109.5° | 109.5° |
| C20 | C22 | H25 | 109.5° | 109.5° |
| C20 | C22 | H26 | 109.5° | 109.5° |
| C21 | C20 | C23 | 107.0° | 109.5° |
| C21 | C20 | C19 | 112.2° | 109.5° |
| C20 | C21 | H12 | 109.5° | 109.5° |
| C20 | C21 | H13 | 109.5° | 109.5° |
| C20 | C21 | H14 | 109.5° | 109.5° |
| C23 | C20 | C19 | 110.1° | 109.5° |
| C20 | C23 | H15 | 109.5° | 109.5° |
| C20 | C23 | H16 | 109.4° | 109.5° |
| C20 | C23 | H17 | 109.5° | 109.5° |
| C20 | C19 | C18 | 120.9° | 119.9° |
| C20 | C19 | C24 | 121.2° | 120.0° |
| C19 | C18 | C17 | 121.5° | 120.1° |
| C18 | C19 | C24 | 117.7° | 120.1° |
| C19 | C18 | H27 | 119.3° | 120.0° |
| C18 | C17 | C16 | 120.8° | 119.9° |
| C17 | C18 | H27 | 119.2° | 119.9° |
| C18 | C17 | H28 | 119.6° | 120.0° |
| C19 | C24 | C25 | 121.4° | 120.1° |
| C19 | C24 | H18 | 119.3° | 119.9° |
| C17 | C16 | C25 | 117.8° | 119.8° |
| C17 | C16 | N3 | 120.5° | 120.1° |
| C16 | C17 | H28 | 119.6° | 120.0° |
| C24 | C25 | C16 | 120.8° | 119.9° |
| C25 | C24 | H18 | 119.3° | 120.0° |
| C24 | C25 | H19 | 119.6° | 120.0° |
| C25 | C16 | N3 | 121.4° | 120.1° |
| C16 | C25 | H19 | 119.6° | 120.0° |
| C16 | N3 | C26 | 120.5° | 111.0° |
| C16 | N3 | C15 | 123.2° | 111.0° |
| C26 | C27 | N2 | 110.3° | 108.4° |
| C27 | C26 | N3 | 109.4° | 109.3° |
| C27 | C26 | H20 | 109.5° | 109.6° |
| C27 | C26 | H21 | 109.5° | 109.4° |
| C26 | C27 | H22 | 109.3° | 109.7° |
| C26 | C27 | H23 | 109.3° | 109.6° |
| C27 | N2 | C14 | 115.6° | 118.2° |
| C27 | N2 | S1 | 122.2° | 120.9° |
| N2 | C27 | H22 | 109.3° | 109.7° |
| N2 | C27 | H23 | 109.2° | 109.6° |
| C26 | N3 | C15 | 109.3° | 111.3° |
| N3 | C26 | H20 | 109.5° | 109.5° |
| N3 | C26 | H21 | 109.5° | 109.5° |
| N3 | C15 | C14 | 110.2° | 109.4° |
| N3 | C15 | H10 | 109.3° | 109.5° |
| N3 | C15 | H11 | 109.3° | 109.5° |
| C14 | N2 | S1 | 119.5° | 120.9° |
| N2 | C14 | C15 | 110.4° | 108.7° |
| N2 | C14 | H8 | 109.3° | 109.6° |
| N2 | C14 | H9 | 109.3° | 109.6° |
| N2 | S1 | O4 | 107.4° | 106.4° |
| N2 | S1 | O3 | 107.3° | 106.4° |
| N2 | S1 | N1 | 109.5° | 107.2° |
| O4 | S1 | O3 | 120.1° | 123.2° |
| O4 | S1 | N1 | 108.7° | 106.4° |
| C15 | C14 | H8 | 109.2° | 109.7° |
| C15 | C14 | H9 | 109.3° | 109.6° |
| C14 | C15 | H10 | 109.3° | 109.5° |
| C14 | C15 | H11 | 109.3° | 109.5° |
| O3 | S1 | N1 | 103.5° | 106.4° |
| S1 | N1 | C13 | 118.8° | 120.0° |
| S1 | N1 | H29 | 107.1° | 120.0° |
| N1 | C13 | C28 | 119.7° | 120.1° |
| N1 | C13 | C11 | 120.0° | 120.1° |
| C13 | N1 | H29 | 107.1° | 120.0° |
| C13 | C28 | C29 | 120.3° | 120.2° |
| C28 | C13 | C11 | 119.8° | 119.8° |
| C13 | C28 | H32 | 119.8° | 119.9° |
| C28 | C29 | C9 | 120.0° | 120.4° |
| C29 | C28 | H32 | 119.8° | 119.9° |
| C28 | C29 | H33 | 120.0° | 119.8° |
| C13 | C11 | C12 | 122.4° | 120.2° |
| C13 | C11 | C10 | 118.7° | 119.6° |
| C29 | C9 | C10 | 120.1° | 120.2° |
| C29 | C9 | S | 118.5° | 119.9° |
| C9 | C29 | H33 | 120.0° | 119.8° |
| C12 | C11 | C10 | 118.9° | 120.2° |
| C11 | C12 | O1 | 116.5° | 120.0° |
| C11 | C12 | O2 | 121.9° | 120.0° |
| C11 | C10 | C9 | 120.4° | 119.9° |
| C11 | C10 | H31 | 119.8° | 120.0° |
| O1 | C12 | O2 | 121.5° | 120.0° |
| C10 | C9 | S | 121.1° | 119.9° |
| C9 | C10 | H31 | 119.8° | 120.1° |
| C9 | S | C8 | 102.8° | 103.0° |
| C12 | O2 | H30 | 109.5° | 117.0° |
| C | C7 | C8 | 104.9° | 109.4° |
| C7 | C | O | 121.9° | 120.1° |
| C7 | C | N | 113.6° | 120.0° |
| C | C7 | H34 | 110.6° | 109.5° |
| C | C7 | H35 | 110.6° | 109.4° |
| C7 | C8 | S | 110.5° | 109.5° |
| C7 | C8 | H6 | 109.2° | 109.5° |
| C7 | C8 | H7 | 109.2° | 109.5° |
| C8 | C7 | H34 | 110.6° | 109.5° |
| C8 | C7 | H35 | 110.6° | 109.4° |
| O | C | N | 124.5° | 120.0° |
| C | N | C1 | 129.0° | 120.0° |
| C | N | H36 | 115.5° | 120.0° |
| S | C8 | H6 | 109.2° | 109.5° |
| S | C8 | H7 | 109.2° | 109.5° |
| C3 | C2 | C1 | 119.8° | 119.9° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C3 | C2 | H1 | 120.1° | 120.0° |
| C2 | C3 | H2 | 119.8° | 120.0° |
| C2 | C1 | N | 123.1° | 120.1° |
| C2 | C1 | C6 | 119.6° | 119.8° |
| C1 | C2 | H1 | 120.1° | 120.1° |
| C3 | C4 | C5 | 119.8° | 120.1° |
| C4 | C3 | H2 | 119.8° | 120.0° |
| C3 | C4 | H3 | 120.1° | 119.9° |
| N | C1 | C6 | 117.0° | 120.1° |
| C1 | N | H36 | 115.5° | 120.0° |
| C1 | C6 | C5 | 119.8° | 120.0° |
| C1 | C6 | H5 | 120.1° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C5 | C4 | H3 | 120.1° | 119.9° |
| C4 | C5 | H4 | 119.7° | 120.0° |
| C6 | C5 | H4 | 119.8° | 120.0° |
| C5 | C6 | H5 | 120.1° | 120.0° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.7° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.4° | 109.4° |
| H12 | C21 | H14 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.4° |
| H15 | C23 | H16 | 109.5° | 109.5° |
| H15 | C23 | H17 | 109.4° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.4° |
| H20 | C26 | H21 | 109.5° | 109.5° |
| H22 | C27 | H23 | 109.5° | 109.8° |
| H24 | C22 | H25 | 109.5° | 109.5° |
| H24 | C22 | H26 | 109.5° | 109.5° |
| H25 | C22 | H26 | 109.4° | 109.5° |
| H34 | C7 | H35 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C20 | C21 | C23 | 115.1° | 119.9° |
| C22 | C20 | C21 | C19 | 124.0° | 120.0° |
| C22 | C20 | C23 | C19 | 122.6° | 120.0° |
| C22 | C20 | C19 | C18 | 2.2° | 119.6° |
| C22 | C20 | C19 | C24 | 172.5° | 60.0° |
| C22 | C20 | C21 | H12 | 180.0° | 60.0° |
| C22 | C20 | C21 | H13 | 60.0° | 60.0° |
| C22 | C20 | C21 | H14 | 60.0° | 180.0° |
| C22 | C20 | C23 | H15 | 180.0° | 180.0° |
| C22 | C20 | C23 | H16 | 60.0° | 60.0° |
| C22 | C20 | C23 | H17 | 60.0° | 60.0° |
| C20 | C22 | H24 | H25 | 120.0° | 120.0° |
| C20 | C22 | H24 | H26 | 120.0° | 120.0° |
| C20 | C22 | H25 | H26 | 120.0° | 120.0° |
| C21 | C20 | C23 | C19 | 122.1° | 120.0° |
| C21 | C20 | C19 | C18 | 119.2° | 120.4° |
| C21 | C20 | C19 | C24 | 66.2° | 60.0° |
| C20 | C21 | H12 | H13 | 120.0° | 120.0° |
| C20 | C21 | H12 | H14 | 120.0° | 120.1° |
| C20 | C21 | H13 | H14 | 120.0° | 120.0° |
| C21 | C20 | C23 | H15 | 64.7° | 60.0° |
| C21 | C20 | C23 | H16 | 55.3° | 180.0° |
| C21 | C20 | C23 | H17 | 175.3° | 60.0° |
| C21 | C20 | C22 | H24 | 180.0° | 60.0° |
| C21 | C20 | C22 | H25 | 60.0° | 180.0° |
| C21 | C20 | C22 | H26 | 60.0° | 60.0° |
| C23 | C20 | C19 | C18 | 121.9° | 0.4° |
| C23 | C20 | C19 | C24 | 52.8° | 180.0° |
| C23 | C20 | C21 | H12 | 64.9° | 60.0° |
| C23 | C20 | C21 | H13 | 175.2° | 180.0° |
| C23 | C20 | C21 | H14 | 55.1° | 60.0° |
| C20 | C23 | H15 | H16 | 120.0° | 120.0° |
| C20 | C23 | H15 | H17 | 120.0° | 120.0° |
| C20 | C23 | H16 | H17 | 120.0° | 120.0° |
| C23 | C20 | C22 | H24 | 65.2° | 60.0° |
| C23 | C20 | C22 | H25 | 54.9° | 60.0° |
| C23 | C20 | C22 | H26 | 174.8° | 180.0° |
| C20 | C19 | C18 | C24 | 174.8° | 179.6° |
| C20 | C19 | C18 | C17 | 171.9° | 179.7° |
| C20 | C19 | C24 | C25 | 172.5° | 180.0° |
| C19 | C20 | C21 | H12 | 56.0° | 180.0° |
| C19 | C20 | C21 | H13 | 64.0° | 60.0° |
| C19 | C20 | C21 | H14 | 176.0° | 60.0° |
| C19 | C20 | C23 | H15 | 57.4° | 60.0° |
| C19 | C20 | C23 | H16 | 177.4° | 60.0° |
| C19 | C20 | C23 | H17 | 62.6° | 180.0° |
| C20 | C19 | C24 | H18 | 7.5° | 0.1° |
| C19 | C20 | C22 | H24 | 56.1° | 180.0° |
| C19 | C20 | C22 | H25 | 176.1° | 60.0° |
| C19 | C20 | C22 | H26 | 64.0° | 60.0° |
| C20 | C19 | C18 | H27 | 8.1° | 0.4° |
| C19 | C18 | C17 | H27 | 180.0° | 179.3° |
| C19 | C18 | C17 | C16 | 0.5° | 0.5° |
| C18 | C19 | C24 | C25 | 2.4° | 0.4° |
| C18 | C19 | C24 | H18 | 177.6° | 179.5° |
| C19 | C18 | C17 | H28 | 179.5° | 179.5° |
| C17 | C18 | C19 | C24 | 2.9° | 0.7° |
| C18 | C17 | C16 | H28 | 180.0° | 180.0° |
| C18 | C17 | C16 | C25 | 2.5° | 0.0° |
| C18 | C17 | C16 | N3 | 171.4° | 179.7° |
| C19 | C24 | C25 | H18 | 180.0° | 179.9° |
| C19 | C24 | C25 | C16 | 0.7° | 0.1° |
| C19 | C24 | C25 | H19 | 179.3° | 179.9° |
| C24 | C19 | C18 | H27 | 177.1° | 180.0° |
| C17 | C16 | C25 | C24 | 3.1° | 0.3° |
| C17 | C16 | C25 | N3 | 173.9° | 179.7° |
| C17 | C16 | N3 | C26 | 34.9° | 0.3° |
| C17 | C16 | N3 | C15 | 177.6° | 124.6° |
| C17 | C16 | C25 | H19 | 176.9° | 179.7° |
| C16 | C17 | C18 | H27 | 179.5° | 179.8° |
| C24 | C25 | C16 | H19 | 180.0° | 180.0° |
| C24 | C25 | C16 | N3 | 170.8° | 180.0° |
| C25 | C16 | N3 | C26 | 151.4° | 180.0° |
| C25 | C16 | N3 | C15 | 3.9° | 55.7° |
| C16 | C25 | C24 | H18 | 179.3° | 180.0° |
| C25 | C16 | C17 | H28 | 177.5° | 180.0° |
| C16 | N3 | C26 | C27 | 87.1° | 172.6° |
| C16 | N3 | C26 | C15 | 151.5° | 124.2° |
| C16 | N3 | C15 | C14 | 86.8° | 172.8° |
| C16 | N3 | C15 | H10 | 33.3° | 52.7° |
| C16 | N3 | C15 | H11 | 153.1° | 67.3° |
| N3 | C16 | C25 | H19 | 9.2° | 0.0° |
| C16 | N3 | C26 | H20 | 32.9° | 67.3° |
| C16 | N3 | C26 | H21 | 152.9° | 52.8° |
| N3 | C16 | C17 | H28 | 8.6° | 0.3° |
| C26 | C27 | N2 | H22 | 120.1° | 119.7° |
| C26 | C27 | N2 | H23 | 120.2° | 119.6° |
| C27 | C26 | N3 | H20 | 120.0° | 120.1° |
| C27 | C26 | N3 | H21 | 120.0° | 119.9° |
| C27 | C26 | N3 | C15 | 64.4° | 63.2° |
| C26 | C27 | N2 | C14 | 48.6° | 51.1° |
| C26 | C27 | N2 | S1 | 150.2° | 128.9° |
| C27 | C26 | H20 | H21 | 120.0° | 120.1° |
| C26 | C27 | H22 | H23 | 119.6° | 120.5° |
| N2 | C27 | C26 | N3 | 55.6° | 53.9° |
| C27 | N2 | C14 | S1 | 161.8° | 180.0° |
| C27 | N2 | S1 | O4 | 26.0° | 156.5° |
| C27 | N2 | C14 | C15 | 47.7° | 51.1° |
| C27 | N2 | S1 | O3 | 104.4° | 23.5° |
| C27 | N2 | S1 | N1 | 143.9° | 90.0° |
| C27 | N2 | C14 | H8 | 167.8° | 170.9° |
| C27 | N2 | C14 | H9 | 72.5° | 68.7° |
| N2 | C27 | C26 | H20 | 175.6° | 66.1° |
| N2 | C27 | C26 | H21 | 64.4° | 173.8° |
| N2 | C27 | H22 | H23 | 119.6° | 120.5° |
| C26 | N3 | C15 | C14 | 63.8° | 63.1° |
| C26 | N3 | C15 | H10 | 176.0° | 176.9° |
| C26 | N3 | C15 | H11 | 56.3° | 56.9° |
| N3 | C26 | H20 | H21 | 120.0° | 120.1° |
| N3 | C26 | C27 | H22 | 175.7° | 65.8° |
| N3 | C26 | C27 | H23 | 64.6° | 173.5° |
| N3 | C15 | C14 | N2 | 54.0° | 53.7° |
| N3 | C15 | C14 | H10 | 120.1° | 120.0° |
| N3 | C15 | C14 | H11 | 120.1° | 120.0° |
| N3 | C15 | C14 | H8 | 174.1° | 173.5° |
| N3 | C15 | C14 | H9 | 66.1° | 66.1° |
| N3 | C15 | H10 | H11 | 119.7° | 120.0° |
| C15 | N3 | C26 | H20 | 175.5° | 56.9° |
| C15 | N3 | C26 | H21 | 55.5° | 176.9° |
| C14 | N2 | S1 | O4 | 173.5° | 23.6° |
| N2 | C14 | C15 | H8 | 120.1° | 119.8° |
| N2 | C14 | C15 | H9 | 120.2° | 119.7° |
| C14 | N2 | S1 | O3 | 56.1° | 156.5° |
| C14 | N2 | S1 | N1 | 55.6° | 90.0° |
| N2 | C14 | H8 | H9 | 119.6° | 120.3° |
| N2 | C14 | C15 | H10 | 174.1° | 173.7° |
| N2 | C14 | C15 | H11 | 66.1° | 66.3° |
| C14 | N2 | C27 | H22 | 168.7° | 68.6° |
| C14 | N2 | C27 | H23 | 71.6° | 170.7° |
| N2 | S1 | O4 | O3 | 122.8° | 122.9° |
| N2 | S1 | O4 | N1 | 118.4° | 114.1° |
| S1 | N2 | C14 | C15 | 150.5° | 128.9° |
| N2 | S1 | O3 | N1 | 115.7° | 114.1° |
| N2 | S1 | N1 | C13 | 53.1° | 60.0° |
| S1 | N2 | C14 | H8 | 30.4° | 9.0° |
| S1 | N2 | C14 | H9 | 89.3° | 111.3° |
| S1 | N2 | C27 | H22 | 30.0° | 111.4° |
| S1 | N2 | C27 | H23 | 89.7° | 9.2° |
| N2 | S1 | N1 | H29 | 174.4° | 120.0° |
| O4 | S1 | O3 | N1 | 121.4° | 123.0° |
| O4 | S1 | N1 | C13 | 63.9° | 53.5° |
| O4 | S1 | N1 | H29 | 57.4° | 126.5° |
| C15 | C14 | H8 | H9 | 119.6° | 120.4° |
| C14 | C15 | H10 | H11 | 119.7° | 120.0° |
| O3 | S1 | N1 | C13 | 167.3° | 173.5° |
| O3 | S1 | N1 | H29 | 71.3° | 6.5° |
| S1 | N1 | C13 | H29 | 121.3° | 180.0° |
| S1 | N1 | C13 | C28 | 43.6° | 35.7° |
| S1 | N1 | C13 | C11 | 145.3° | 144.2° |
| N1 | C13 | C28 | C11 | 171.1° | 179.9° |
| N1 | C13 | C28 | C29 | 164.7° | 180.0° |
| N1 | C13 | C11 | C12 | 16.8° | 0.1° |
| N1 | C13 | C11 | C10 | 164.0° | 179.7° |
| N1 | C13 | C28 | H32 | 15.3° | 0.0° |
| C13 | C28 | C29 | H32 | 180.0° | 179.9° |
| C13 | C28 | C29 | C9 | 0.7° | 0.2° |
| C28 | C13 | C11 | C12 | 172.1° | 180.0° |
| C28 | C13 | C11 | C10 | 7.1° | 0.3° |
| C28 | C13 | N1 | H29 | 77.7° | 144.3° |
| C13 | C28 | C29 | H33 | 179.3° | 180.0° |
| C29 | C28 | C13 | C11 | 6.4° | 0.1° |
| C28 | C29 | C9 | H33 | 180.0° | 179.8° |
| C28 | C29 | C9 | C10 | 7.0° | 0.3° |
| C28 | C29 | C9 | S | 166.1° | 180.0° |
| C13 | C11 | C12 | C10 | 179.2° | 179.6° |
| C13 | C11 | C12 | O1 | 25.4° | 0.4° |
| C13 | C11 | C10 | C9 | 0.9° | 0.3° |
| C13 | C11 | C12 | O2 | 156.7° | 179.7° |
| C11 | C13 | N1 | H29 | 93.4° | 35.8° |
| C13 | C11 | C10 | H31 | 179.1° | 179.7° |
| C11 | C13 | C28 | H32 | 173.6° | 180.0° |
| C29 | C9 | C10 | C11 | 6.2° | 0.0° |
| C29 | C9 | C10 | S | 172.9° | 179.7° |
| C29 | C9 | S | C8 | 132.0° | 0.0° |
| C29 | C9 | C10 | H31 | 173.8° | 180.0° |
| C9 | C29 | C28 | H32 | 179.3° | 179.7° |
| C11 | C12 | O1 | O2 | 177.9° | 179.9° |
| C12 | C11 | C10 | C9 | 178.3° | 179.9° |
| C11 | C12 | O2 | H30 | 177.8° | 179.9° |
| C12 | C11 | C10 | H31 | 1.7° | 0.0° |
| C10 | C11 | C12 | O1 | 155.4° | 180.0° |
| C11 | C10 | C9 | H31 | 180.0° | 179.9° |
| C11 | C10 | C9 | S | 166.7° | 179.7° |
| C10 | C11 | C12 | O2 | 22.5° | 0.0° |
| O1 | C12 | O2 | H30 | 0.0° | 0.0° |
| C10 | C9 | S | C8 | 54.9° | 179.7° |
| C10 | C9 | C29 | H33 | 173.0° | 179.9° |
| C9 | S | C8 | C7 | 54.5° | 180.0° |
| C9 | S | C8 | H6 | 65.7° | 60.0° |
| C9 | S | C8 | H7 | 174.6° | 60.0° |
| S | C9 | C10 | H31 | 13.3° | 0.3° |
| S | C9 | C29 | H33 | 13.9° | 0.2° |
| C | C7 | C8 | H34 | 119.3° | 120.0° |
| C | C7 | C8 | H35 | 119.3° | 119.9° |
| C7 | C | O | N | 179.8° | 180.0° |
| C | C7 | C8 | S | 132.5° | 180.0° |
| C7 | C | N | C1 | 170.5° | 175.4° |
| C | C7 | C8 | H6 | 107.3° | 60.0° |
| C | C7 | C8 | H7 | 12.4° | 60.0° |
| C | C7 | H34 | H35 | 122.1° | 120.0° |
| C7 | C | N | H36 | 9.5° | 4.7° |
| C8 | C7 | C | O | 84.1° | 0.0° |
| C8 | C7 | C | N | 95.7° | 180.0° |
| C7 | C8 | S | H6 | 120.1° | 120.0° |
| C7 | C8 | S | H7 | 120.2° | 120.0° |
| C7 | C8 | H6 | H7 | 119.5° | 120.0° |
| C8 | C7 | H34 | H35 | 122.1° | 120.0° |
| O | C | N | C1 | 9.7° | 4.6° |
| O | C | C7 | H34 | 35.2° | 120.0° |
| O | C | C7 | H35 | 156.6° | 119.9° |
| O | C | N | H36 | 170.3° | 175.3° |
| C | N | C1 | C2 | 5.4° | 35.6° |
| C | N | C1 | H36 | 180.0° | 179.9° |
| C | N | C1 | C6 | 178.8° | 144.6° |
| N | C | C7 | H34 | 145.0° | 60.1° |
| N | C | C7 | H35 | 23.6° | 60.1° |
| S | C8 | H6 | H7 | 119.5° | 120.0° |
| S | C8 | C7 | H34 | 13.2° | 60.0° |
| S | C8 | C7 | H35 | 108.2° | 60.1° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | N | 170.8° | 179.8° |
| C3 | C2 | C1 | C6 | 2.5° | 0.0° |
| C2 | C3 | C4 | C5 | 1.8° | 0.0° |
| C2 | C3 | C4 | H3 | 178.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | N | C6 | 173.4° | 179.8° |
| C2 | C1 | C6 | C5 | 2.6° | 0.0° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C2 | C1 | C6 | H5 | 177.4° | 180.0° |
| C2 | C1 | N | H36 | 174.6° | 144.3° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.7° | 0.0° |
| C4 | C3 | C2 | H1 | 179.6° | 179.9° |
| C3 | C4 | C5 | H4 | 178.3° | 180.0° |
| N | C1 | C6 | C5 | 171.1° | 179.8° |
| N | C1 | C2 | H1 | 9.3° | 0.3° |
| N | C1 | C6 | H5 | 8.9° | 0.2° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | C2 | H1 | 177.5° | 179.9° |
| C1 | C6 | C5 | H4 | 179.5° | 180.0° |
| C6 | C1 | N | H36 | 1.2° | 35.5° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 178.2° | 180.0° |
| C4 | C5 | C6 | H5 | 179.5° | 180.0° |
| C6 | C5 | C4 | H3 | 178.3° | 180.0° |
| H1 | C2 | C3 | H2 | 0.3° | 0.0° |
| H2 | C3 | C4 | H3 | 1.7° | 0.1° |
| H3 | C4 | C5 | H4 | 1.7° | 0.1° |
| H4 | C5 | C6 | H5 | 0.5° | 0.0° |
| H6 | C8 | C7 | H34 | 133.4° | 180.0° |
| H6 | C8 | C7 | H35 | 12.0° | 60.0° |
| H7 | C8 | C7 | H34 | 106.9° | 60.0° |
| H7 | C8 | C7 | H35 | 131.7° | 180.0° |
| H8 | C14 | C15 | H10 | 65.7° | 66.5° |
| H8 | C14 | C15 | H11 | 54.1° | 53.5° |
| H9 | C14 | C15 | H10 | 54.0° | 54.0° |
| H9 | C14 | C15 | H11 | 173.8° | 174.0° |
| H12 | C21 | H13 | H14 | 120.0° | 119.9° |
| H15 | C23 | H16 | H17 | 120.0° | 120.0° |
| H18 | C24 | C25 | H19 | 0.7° | 0.0° |
| H20 | C26 | C27 | H22 | 64.3° | 174.1° |
| H20 | C26 | C27 | H23 | 55.4° | 53.5° |
| H21 | C26 | C27 | H22 | 55.7° | 54.0° |
| H21 | C26 | C27 | H23 | 175.5° | 66.6° |
| H24 | C22 | H25 | H26 | 120.0° | 120.0° |
| H27 | C18 | C17 | H28 | 0.5° | 0.2° |
| H32 | C28 | C29 | H33 | 0.7° | 0.1° |
