A1AZS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C37 | doub | 1.22Å | 1.22Å | |
| O2 | C21 | doub | 1.22Å | 1.22Å | |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| O7 | C37 | sing | 1.35Å | 1.36Å | |
| C37 | C36 | sing | 1.47Å | 1.48Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C29 | C28 | sing | 1.51Å | 1.49Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| O1 | C21 | sing | 1.35Å | 1.36Å | |
| C21 | C20 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C33 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | C36 | doub | 1.40Å | 1.38Å | Aromatic |
| C35 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C34 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C13 | sing | 1.40Å | 1.41Å | |
| N1 | C14 | sing | 1.35Å | 1.37Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | N | sing | 1.39Å | 1.42Å | |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| N | S | sing | 1.66Å | 1.66Å | |
| N2 | C18 | sing | 1.40Å | 1.42Å | |
| N2 | C17 | sing | 1.35Å | 1.37Å | |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| N3 | C24 | sing | 1.39Å | 1.41Å | |
| N3 | S1 | sing | 1.66Å | 1.67Å | |
| C24 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | S1 | sing | 1.76Å | 1.63Å | |
| C | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C | S | sing | 1.76Å | 1.64Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C14 | O6 | doub | 1.21Å | 1.22Å | |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| O | S | doub | 1.42Å | 1.42Å | |
| O4 | S1 | doub | 1.42Å | 1.42Å | |
| S | O9 | doub | 1.42Å | 1.42Å | |
| C17 | O5 | doub | 1.21Å | 1.22Å | |
| S1 | O3 | doub | 1.42Å | 1.41Å | |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| O7 | H20 | sing | 0.97Å | 0.95Å | |
| C35 | H21 | sing | 1.08Å | 1.08Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| N2 | H27 | sing | 0.97Å | 1.00Å | |
| O1 | H28 | sing | 0.97Å | 0.95Å | |
| N3 | H29 | sing | 0.97Å | 1.00Å | |
| C34 | H30 | sing | 1.08Å | 1.08Å | |
| C33 | H31 | sing | 1.08Å | 1.08Å | |
| C27 | H32 | sing | 1.08Å | 1.08Å | |
| C26 | H33 | sing | 1.08Å | 1.08Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | H38 | sing | 1.09Å | 1.10Å | |
| C31 | H39 | sing | 1.09Å | 1.10Å | |
| C32 | H40 | sing | 1.09Å | 1.10Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å | |
| C32 | H42 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C37 | O7 | 116.2° | 120.0° |
| O8 | C37 | C36 | 125.6° | 120.0° |
| O2 | C21 | O1 | 116.5° | 120.0° |
| O2 | C21 | C20 | 125.2° | 120.0° |
| C30 | C31 | C32 | 109.8° | 109.5° |
| C31 | C30 | C29 | 110.5° | 109.5° |
| C31 | C30 | H36 | 109.2° | 109.5° |
| C31 | C30 | H37 | 109.2° | 109.4° |
| C30 | C31 | H38 | 109.4° | 109.5° |
| C30 | C31 | H39 | 109.4° | 109.5° |
| C32 | C31 | H38 | 109.4° | 109.5° |
| C32 | C31 | H39 | 109.4° | 109.5° |
| C31 | C32 | H40 | 109.5° | 109.5° |
| C31 | C32 | H41 | 109.5° | 109.5° |
| C31 | C32 | H42 | 109.4° | 109.5° |
| C5 | C6 | C7 | 111.2° | 109.5° |
| C6 | C5 | C4 | 108.3° | 109.5° |
| C6 | C5 | H10 | 109.8° | 109.5° |
| C6 | C5 | H11 | 109.8° | 109.5° |
| C5 | C6 | H12 | 109.0° | 109.5° |
| C5 | C6 | H13 | 109.1° | 109.5° |
| C7 | C6 | H12 | 109.1° | 109.5° |
| C7 | C6 | H13 | 109.0° | 109.5° |
| C6 | C7 | H14 | 109.5° | 109.5° |
| C6 | C7 | H15 | 109.5° | 109.5° |
| C6 | C7 | H16 | 109.5° | 109.5° |
| O7 | C37 | C36 | 118.1° | 120.0° |
| C37 | O7 | H20 | 109.5° | 116.9° |
| C37 | C36 | C35 | 116.2° | 120.2° |
| C37 | C36 | C10 | 121.5° | 120.2° |
| C30 | C29 | C28 | 108.2° | 109.5° |
| C30 | C29 | H34 | 109.8° | 109.5° |
| C30 | C29 | H35 | 109.8° | 109.4° |
| C29 | C30 | H36 | 109.2° | 109.5° |
| C29 | C30 | H37 | 109.2° | 109.5° |
| C29 | C28 | C33 | 120.1° | 120.0° |
| C29 | C28 | C27 | 120.2° | 120.0° |
| C28 | C29 | H34 | 109.8° | 109.5° |
| C28 | C29 | H35 | 109.8° | 109.5° |
| C5 | C4 | C3 | 113.6° | 109.5° |
| C5 | C4 | H8 | 108.5° | 109.5° |
| C5 | C4 | H9 | 108.4° | 109.5° |
| C4 | C5 | H10 | 109.7° | 109.5° |
| C4 | C5 | H11 | 109.7° | 109.5° |
| O1 | C21 | C20 | 118.3° | 120.0° |
| C21 | O1 | H28 | 109.5° | 117.0° |
| C21 | C20 | C19 | 115.7° | 120.2° |
| C21 | C20 | C24 | 122.1° | 120.2° |
| C4 | C3 | C2 | 123.0° | 120.0° |
| C4 | C3 | C8 | 117.8° | 120.0° |
| C3 | C4 | H8 | 108.4° | 109.5° |
| C3 | C4 | H9 | 108.4° | 109.5° |
| C28 | C33 | C34 | 119.3° | 120.0° |
| C33 | C28 | C27 | 119.7° | 120.0° |
| C28 | C33 | H31 | 120.4° | 120.0° |
| C33 | C34 | C25 | 121.9° | 119.9° |
| C33 | C34 | H30 | 119.0° | 120.0° |
| C34 | C33 | H31 | 120.3° | 120.0° |
| C28 | C27 | C26 | 120.4° | 120.0° |
| C28 | C27 | H32 | 119.8° | 120.0° |
| C36 | C35 | C13 | 119.0° | 119.9° |
| C35 | C36 | C10 | 122.1° | 119.6° |
| C36 | C35 | H21 | 120.5° | 120.1° |
| C35 | C13 | N1 | 120.7° | 119.9° |
| C35 | C13 | C12 | 120.2° | 120.2° |
| C13 | C35 | H21 | 120.5° | 120.1° |
| C36 | C10 | N | 119.5° | 120.1° |
| C36 | C10 | C11 | 118.3° | 119.8° |
| C3 | C2 | C1 | 119.1° | 120.0° |
| C2 | C3 | C8 | 119.1° | 120.0° |
| C3 | C2 | H17 | 120.5° | 120.0° |
| C2 | C1 | C | 121.7° | 120.0° |
| C1 | C2 | H17 | 120.5° | 120.0° |
| C2 | C1 | H18 | 119.1° | 120.0° |
| C3 | C8 | C9 | 121.5° | 119.9° |
| C3 | C8 | H7 | 119.3° | 120.0° |
| C20 | C19 | C18 | 119.9° | 119.9° |
| C19 | C20 | C24 | 122.0° | 119.6° |
| C20 | C19 | H4 | 120.0° | 120.1° |
| C19 | C18 | N2 | 117.2° | 119.9° |
| C19 | C18 | C22 | 120.1° | 120.2° |
| C18 | C19 | H4 | 120.0° | 120.1° |
| C20 | C24 | N3 | 118.7° | 120.1° |
| C20 | C24 | C23 | 117.5° | 119.7° |
| C34 | C25 | C26 | 117.4° | 120.0° |
| C34 | C25 | S1 | 120.7° | 119.9° |
| C25 | C34 | H30 | 119.1° | 120.0° |
| C1 | C | C9 | 117.6° | 120.0° |
| C1 | C | S | 121.7° | 120.0° |
| C | C1 | H18 | 119.2° | 120.0° |
| C27 | C26 | C25 | 121.2° | 120.0° |
| C26 | C27 | H32 | 119.8° | 120.0° |
| C27 | C26 | H33 | 119.4° | 120.0° |
| C13 | N1 | C14 | 125.6° | 120.0° |
| N1 | C13 | C12 | 119.0° | 119.9° |
| C13 | N1 | H22 | 117.2° | 120.0° |
| N1 | C14 | C15 | 114.8° | 120.0° |
| N1 | C14 | O6 | 122.9° | 120.0° |
| C14 | N1 | H22 | 117.2° | 120.0° |
| C13 | C12 | C11 | 120.3° | 120.4° |
| C13 | C12 | H2 | 119.8° | 119.8° |
| N | C10 | C11 | 122.0° | 120.1° |
| C10 | N | S | 128.0° | 120.0° |
| C10 | N | H19 | 104.7° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.1° |
| C10 | C11 | H3 | 120.1° | 119.9° |
| N | S | C | 95.7° | 107.2° |
| N | S | O | 106.0° | 106.4° |
| N | S | O9 | 109.3° | 106.4° |
| S | N | H19 | 104.6° | 120.1° |
| C18 | N2 | C17 | 123.6° | 120.0° |
| N2 | C18 | C22 | 122.7° | 119.9° |
| C18 | N2 | H27 | 118.2° | 120.0° |
| N2 | C17 | C16 | 115.0° | 120.0° |
| N2 | C17 | O5 | 122.6° | 120.0° |
| C17 | N2 | H27 | 118.2° | 120.0° |
| C8 | C9 | C | 121.0° | 120.0° |
| C8 | C9 | H6 | 119.5° | 120.0° |
| C9 | C8 | H7 | 119.2° | 120.1° |
| C18 | C22 | C23 | 119.5° | 120.3° |
| C18 | C22 | H5 | 120.2° | 119.8° |
| C24 | N3 | S1 | 129.4° | 120.0° |
| N3 | C24 | C23 | 123.4° | 120.1° |
| C24 | N3 | H29 | 104.3° | 120.0° |
| N3 | S1 | C25 | 93.6° | 107.2° |
| N3 | S1 | O4 | 106.1° | 106.4° |
| N3 | S1 | O3 | 109.6° | 106.4° |
| S1 | N3 | H29 | 104.3° | 120.0° |
| C24 | C23 | C22 | 120.8° | 120.2° |
| C24 | C23 | H1 | 119.6° | 119.9° |
| C26 | C25 | S1 | 121.7° | 120.0° |
| C25 | C26 | H33 | 119.4° | 120.0° |
| C25 | S1 | O4 | 111.2° | 106.4° |
| C25 | S1 | O3 | 111.2° | 106.4° |
| C9 | C | S | 120.4° | 120.0° |
| C | C9 | H6 | 119.5° | 120.0° |
| C | S | O | 111.0° | 106.4° |
| C | S | O9 | 110.6° | 106.4° |
| C16 | C15 | C14 | 110.3° | 109.5° |
| C15 | C16 | C17 | 108.3° | 109.5° |
| C16 | C15 | H23 | 109.3° | 109.4° |
| C16 | C15 | H24 | 109.3° | 109.5° |
| C15 | C16 | H25 | 109.8° | 109.5° |
| C15 | C16 | H26 | 109.8° | 109.5° |
| C15 | C14 | O6 | 122.4° | 120.0° |
| C14 | C15 | H23 | 109.3° | 109.4° |
| C14 | C15 | H24 | 109.3° | 109.5° |
| C16 | C17 | O5 | 122.4° | 120.0° |
| C17 | C16 | H25 | 109.8° | 109.5° |
| C17 | C16 | H26 | 109.8° | 109.5° |
| C11 | C12 | H2 | 119.8° | 119.8° |
| C12 | C11 | H3 | 120.1° | 120.0° |
| O | S | O9 | 121.0° | 123.2° |
| O4 | S1 | O3 | 121.3° | 123.2° |
| C22 | C23 | H1 | 119.6° | 119.9° |
| C23 | C22 | H5 | 120.3° | 119.9° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H10 | C5 | H11 | 109.5° | 109.4° |
| H12 | C6 | H13 | 109.5° | 109.4° |
| H14 | C7 | H15 | 109.5° | 109.4° |
| H14 | C7 | H16 | 109.5° | 109.5° |
| H15 | C7 | H16 | 109.4° | 109.5° |
| H23 | C15 | H24 | 109.5° | 109.5° |
| H25 | C16 | H26 | 109.5° | 109.4° |
| H34 | C29 | H35 | 109.5° | 109.5° |
| H36 | C30 | H37 | 109.5° | 109.4° |
| H38 | C31 | H39 | 109.4° | 109.5° |
| H40 | C32 | H41 | 109.5° | 109.5° |
| H40 | C32 | H42 | 109.5° | 109.4° |
| H41 | C32 | H42 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C37 | O7 | C36 | 179.4° | 179.9° |
| O8 | C37 | C36 | C35 | 9.4° | 179.9° |
| O8 | C37 | C36 | C10 | 173.5° | 0.0° |
| O8 | C37 | O7 | H20 | 0.0° | 0.1° |
| O2 | C21 | O1 | C20 | 179.1° | 179.9° |
| O2 | C21 | C20 | C19 | 0.4° | 180.0° |
| O2 | C21 | C20 | C24 | 175.4° | 0.1° |
| O2 | C21 | O1 | H28 | 0.0° | 0.1° |
| C30 | C31 | C32 | H38 | 120.1° | 120.0° |
| C30 | C31 | C32 | H39 | 120.0° | 120.0° |
| C31 | C30 | C29 | H36 | 120.2° | 120.0° |
| C31 | C30 | C29 | H37 | 120.1° | 120.0° |
| C31 | C30 | C29 | C28 | 153.9° | 180.0° |
| C31 | C30 | C29 | H34 | 34.1° | 60.0° |
| C31 | C30 | C29 | H35 | 86.3° | 60.0° |
| C31 | C30 | H36 | H37 | 119.5° | 119.9° |
| C30 | C31 | H38 | H39 | 119.8° | 120.0° |
| C30 | C31 | C32 | H40 | 180.0° | 60.0° |
| C30 | C31 | C32 | H41 | 60.0° | 60.0° |
| C30 | C31 | C32 | H42 | 60.0° | 180.0° |
| C32 | C31 | C30 | C29 | 57.0° | 180.0° |
| C32 | C31 | C30 | H36 | 177.1° | 60.0° |
| C32 | C31 | C30 | H37 | 63.2° | 60.0° |
| C32 | C31 | H38 | H39 | 119.9° | 120.0° |
| C31 | C32 | H40 | H41 | 120.0° | 120.0° |
| C31 | C32 | H40 | H42 | 120.0° | 120.0° |
| C31 | C32 | H41 | H42 | 120.0° | 120.0° |
| C5 | C6 | C7 | H12 | 120.3° | 120.0° |
| C5 | C6 | C7 | H13 | 120.3° | 120.0° |
| C6 | C5 | C4 | H10 | 119.8° | 120.0° |
| C6 | C5 | C4 | H11 | 119.8° | 120.0° |
| C6 | C5 | C4 | C3 | 164.3° | 180.0° |
| C6 | C5 | C4 | H8 | 43.7° | 60.0° |
| C6 | C5 | C4 | H9 | 75.1° | 60.0° |
| C6 | C5 | H10 | H11 | 120.5° | 120.0° |
| C5 | C6 | H12 | H13 | 119.2° | 120.0° |
| C5 | C6 | C7 | H14 | 180.0° | 60.0° |
| C5 | C6 | C7 | H15 | 60.0° | 60.0° |
| C5 | C6 | C7 | H16 | 60.0° | 180.0° |
| C7 | C6 | C5 | C4 | 81.6° | 180.0° |
| C7 | C6 | C5 | H10 | 158.6° | 60.0° |
| C7 | C6 | C5 | H11 | 38.2° | 60.0° |
| C7 | C6 | H12 | H13 | 119.2° | 120.0° |
| C6 | C7 | H14 | H15 | 120.0° | 120.0° |
| C6 | C7 | H14 | H16 | 120.0° | 120.1° |
| C6 | C7 | H15 | H16 | 120.0° | 120.1° |
| O7 | C37 | C36 | C35 | 169.9° | 0.0° |
| O7 | C37 | C36 | C10 | 7.2° | 180.0° |
| C37 | C36 | C35 | C10 | 177.1° | 180.0° |
| C37 | C36 | C35 | C13 | 176.7° | 179.8° |
| C37 | C36 | C10 | N | 1.1° | 0.0° |
| C37 | C36 | C10 | C11 | 175.4° | 180.0° |
| C36 | C37 | O7 | H20 | 179.4° | 180.0° |
| C37 | C36 | C35 | H21 | 3.3° | 0.1° |
| C30 | C29 | C28 | H34 | 119.8° | 120.0° |
| C30 | C29 | C28 | H35 | 119.8° | 119.9° |
| C30 | C29 | C28 | C33 | 63.2° | 90.0° |
| C30 | C29 | C28 | C27 | 117.5° | 90.1° |
| C30 | C29 | H34 | H35 | 120.6° | 120.0° |
| C29 | C30 | H36 | H37 | 119.6° | 120.0° |
| C29 | C30 | C31 | H38 | 177.0° | 60.0° |
| C29 | C30 | C31 | H39 | 63.1° | 60.0° |
| C29 | C28 | C33 | C27 | 179.4° | 179.9° |
| C29 | C28 | C33 | C34 | 179.1° | 180.0° |
| C29 | C28 | C27 | C26 | 179.1° | 179.9° |
| C29 | C28 | C33 | H31 | 0.9° | 0.1° |
| C29 | C28 | C27 | H32 | 0.9° | 0.1° |
| C28 | C29 | H34 | H35 | 120.6° | 120.0° |
| C28 | C29 | C30 | H36 | 85.9° | 60.0° |
| C28 | C29 | C30 | H37 | 33.7° | 60.0° |
| C5 | C4 | C3 | H8 | 120.6° | 120.0° |
| C5 | C4 | C3 | H9 | 120.6° | 120.0° |
| C5 | C4 | C3 | C2 | 25.7° | 89.9° |
| C5 | C4 | C3 | C8 | 155.9° | 89.9° |
| C5 | C4 | H8 | H9 | 118.1° | 120.0° |
| C4 | C5 | H10 | H11 | 120.5° | 120.0° |
| C4 | C5 | C6 | H12 | 158.1° | 60.0° |
| C4 | C5 | C6 | H13 | 38.7° | 60.0° |
| O1 | C21 | C20 | C19 | 179.4° | 0.0° |
| O1 | C21 | C20 | C24 | 3.6° | 180.0° |
| C21 | C20 | C19 | C24 | 175.8° | 180.0° |
| C21 | C20 | C19 | C18 | 175.1° | 179.7° |
| C21 | C20 | C24 | N3 | 1.7° | 0.1° |
| C21 | C20 | C24 | C23 | 174.9° | 180.0° |
| C21 | C20 | C19 | H4 | 4.9° | 0.1° |
| C20 | C21 | O1 | H28 | 179.1° | 180.0° |
| C4 | C3 | C2 | C8 | 178.4° | 179.9° |
| C4 | C3 | C2 | C1 | 177.2° | 179.7° |
| C4 | C3 | C8 | C9 | 177.3° | 180.0° |
| C4 | C3 | C8 | H7 | 2.7° | 0.1° |
| C3 | C4 | H8 | H9 | 118.1° | 120.0° |
| C3 | C4 | C5 | H10 | 75.9° | 60.0° |
| C3 | C4 | C5 | H11 | 44.5° | 60.0° |
| C4 | C3 | C2 | H17 | 2.8° | 0.1° |
| C28 | C33 | C34 | H31 | 180.0° | 179.9° |
| C28 | C33 | C34 | C25 | 0.8° | 0.1° |
| C33 | C28 | C27 | C26 | 0.3° | 0.0° |
| C28 | C33 | C34 | H30 | 179.2° | 179.9° |
| C33 | C28 | C27 | H32 | 179.8° | 180.0° |
| C33 | C28 | C29 | H34 | 177.0° | 149.9° |
| C33 | C28 | C29 | H35 | 56.6° | 29.9° |
| C34 | C33 | C28 | C27 | 0.3° | 0.0° |
| C33 | C34 | C25 | H30 | 180.0° | 180.0° |
| C33 | C34 | C25 | C26 | 1.8° | 0.0° |
| C33 | C34 | C25 | S1 | 173.0° | 179.8° |
| C28 | C27 | C26 | H32 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.8° | 0.0° |
| C27 | C28 | C33 | H31 | 179.7° | 180.0° |
| C28 | C27 | C26 | H33 | 179.2° | 179.8° |
| C27 | C28 | C29 | H34 | 2.3° | 30.0° |
| C27 | C28 | C29 | H35 | 122.8° | 150.0° |
| C36 | C35 | C13 | H21 | 180.0° | 179.9° |
| C36 | C35 | C13 | N1 | 175.7° | 179.9° |
| C36 | C35 | C13 | C12 | 1.0° | 0.5° |
| C35 | C36 | C10 | N | 178.1° | 180.0° |
| C35 | C36 | C10 | C11 | 1.5° | 0.0° |
| C13 | C35 | C36 | C10 | 0.4° | 0.2° |
| C35 | C13 | N1 | C12 | 176.7° | 179.5° |
| C35 | C13 | N1 | C14 | 179.2° | 32.9° |
| C35 | C13 | C12 | C11 | 1.3° | 0.5° |
| C35 | C13 | C12 | H2 | 178.7° | 179.8° |
| C35 | C13 | N1 | H22 | 0.9° | 147.0° |
| C36 | C10 | N | C11 | 176.4° | 180.0° |
| C36 | C10 | N | S | 171.0° | 144.4° |
| C36 | C10 | C11 | C12 | 1.2° | 0.0° |
| C36 | C10 | C11 | H3 | 178.8° | 179.9° |
| C36 | C10 | N | H19 | 66.6° | 35.6° |
| C10 | C36 | C35 | H21 | 179.6° | 179.9° |
| C3 | C2 | C1 | H17 | 180.0° | 179.8° |
| C3 | C2 | C1 | C | 0.3° | 0.5° |
| C2 | C3 | C8 | C9 | 1.2° | 0.1° |
| C2 | C3 | C8 | H7 | 178.8° | 180.0° |
| C2 | C3 | C4 | H8 | 146.3° | 30.1° |
| C2 | C3 | C4 | H9 | 94.9° | 150.0° |
| C3 | C2 | C1 | H18 | 179.7° | 180.0° |
| C1 | C2 | C3 | C8 | 1.2° | 0.2° |
| C2 | C1 | C | H18 | 180.0° | 179.5° |
| C2 | C1 | C | C9 | 1.8° | 0.6° |
| C2 | C1 | C | S | 172.6° | 179.7° |
| C3 | C8 | C9 | H7 | 180.0° | 179.9° |
| C3 | C8 | C9 | C | 0.4° | 0.0° |
| C3 | C8 | C9 | H6 | 179.6° | 179.9° |
| C8 | C3 | C4 | H8 | 35.3° | 150.0° |
| C8 | C3 | C4 | H9 | 83.5° | 30.1° |
| C8 | C3 | C2 | H17 | 178.8° | 179.9° |
| C20 | C19 | C18 | H4 | 180.0° | 179.6° |
| C20 | C19 | C18 | N2 | 179.6° | 179.7° |
| C20 | C19 | C18 | C22 | 0.3° | 0.3° |
| C19 | C20 | C24 | N3 | 173.9° | 180.0° |
| C19 | C20 | C24 | C23 | 0.7° | 0.1° |
| C18 | C19 | C20 | C24 | 0.7° | 0.3° |
| C19 | C18 | N2 | C22 | 179.9° | 180.0° |
| C19 | C18 | N2 | C17 | 163.1° | 35.4° |
| C19 | C18 | C22 | C23 | 0.0° | 0.1° |
| C19 | C18 | C22 | H5 | 180.0° | 180.0° |
| C19 | C18 | N2 | H27 | 16.9° | 144.6° |
| C20 | C24 | N3 | C23 | 172.8° | 179.9° |
| C20 | C24 | N3 | S1 | 164.0° | 147.7° |
| C20 | C24 | C23 | C22 | 0.3° | 0.2° |
| C20 | C24 | C23 | H1 | 179.7° | 180.0° |
| C24 | C20 | C19 | H4 | 179.3° | 180.0° |
| C20 | C24 | N3 | H29 | 73.4° | 32.3° |
| C34 | C25 | C26 | C27 | 1.9° | 0.0° |
| C34 | C25 | S1 | N3 | 92.0° | 89.7° |
| C34 | C25 | C26 | S1 | 174.8° | 179.7° |
| C34 | C25 | S1 | O4 | 16.8° | 23.8° |
| C34 | C25 | S1 | O3 | 155.3° | 156.7° |
| C25 | C34 | C33 | H31 | 179.2° | 180.0° |
| C34 | C25 | C26 | H33 | 178.2° | 179.7° |
| C1 | C | S | N | 86.9° | 90.3° |
| C1 | C | C9 | C8 | 1.9° | 0.4° |
| C1 | C | C9 | S | 174.5° | 179.6° |
| C1 | C | S | O | 22.7° | 156.2° |
| C1 | C | S | O9 | 160.0° | 23.2° |
| C1 | C | C9 | H6 | 178.2° | 179.7° |
| C | C1 | C2 | H17 | 179.7° | 179.7° |
| C27 | C26 | C25 | H33 | 180.0° | 179.7° |
| C27 | C26 | C25 | S1 | 173.0° | 179.7° |
| C13 | N1 | C14 | H22 | 180.0° | 179.9° |
| C13 | N1 | C14 | C15 | 178.8° | 174.7° |
| C13 | N1 | C14 | O6 | 1.1° | 5.2° |
| N1 | C13 | C12 | C11 | 175.4° | 180.0° |
| N1 | C13 | C12 | H2 | 4.6° | 0.3° |
| N1 | C13 | C35 | H21 | 4.3° | 0.2° |
| C14 | N1 | C13 | C12 | 2.5° | 146.6° |
| N1 | C14 | C15 | C16 | 80.8° | 180.0° |
| N1 | C14 | C15 | O6 | 179.8° | 179.9° |
| N1 | C14 | C15 | H23 | 39.3° | 60.1° |
| N1 | C14 | C15 | H24 | 159.0° | 59.9° |
| C13 | C12 | C11 | C10 | 0.2° | 0.2° |
| C13 | C12 | C11 | H2 | 180.0° | 179.8° |
| C13 | C12 | C11 | H3 | 179.8° | 179.7° |
| C12 | C13 | C35 | H21 | 179.0° | 179.7° |
| C12 | C13 | N1 | H22 | 177.6° | 33.5° |
| C10 | N | S | H19 | 122.4° | 179.9° |
| C10 | N | S | C | 91.2° | 60.3° |
| N | C10 | C11 | C12 | 177.7° | 180.0° |
| C10 | N | S | O | 155.0° | 173.9° |
| C10 | N | S | O9 | 23.1° | 53.2° |
| N | C10 | C11 | H3 | 2.3° | 0.0° |
| C11 | C10 | N | S | 5.4° | 35.5° |
| C10 | C11 | C12 | H3 | 180.0° | 179.9° |
| C10 | C11 | C12 | H2 | 179.8° | 180.0° |
| C11 | C10 | N | H19 | 117.0° | 144.4° |
| N | S | C | C9 | 87.4° | 90.0° |
| N | S | C | O | 109.6° | 113.5° |
| N | S | C | O9 | 113.1° | 113.5° |
| N | S | O | O9 | 125.0° | 122.9° |
| C18 | N2 | C17 | H27 | 180.0° | 180.0° |
| C18 | N2 | C17 | C16 | 179.1° | 175.1° |
| C18 | N2 | C17 | O5 | 0.9° | 4.9° |
| N2 | C18 | C22 | C23 | 180.0° | 180.0° |
| N2 | C18 | C19 | H4 | 0.4° | 0.1° |
| N2 | C18 | C22 | H5 | 0.0° | 0.0° |
| C17 | N2 | C18 | C22 | 17.0° | 144.6° |
| N2 | C17 | C16 | C15 | 76.4° | 180.0° |
| N2 | C17 | C16 | O5 | 179.9° | 180.0° |
| N2 | C17 | C16 | H25 | 43.4° | 59.9° |
| N2 | C17 | C16 | H26 | 163.7° | 60.0° |
| C8 | C9 | C | H6 | 180.0° | 179.9° |
| C8 | C9 | C | S | 172.7° | 180.0° |
| C18 | C22 | C23 | C24 | 0.1° | 0.2° |
| C18 | C22 | C23 | H5 | 180.0° | 180.0° |
| C18 | C22 | C23 | H1 | 179.9° | 180.0° |
| C22 | C18 | C19 | H4 | 179.6° | 180.0° |
| C22 | C18 | N2 | H27 | 163.0° | 35.5° |
| C24 | N3 | S1 | H29 | 122.6° | 179.9° |
| C24 | N3 | S1 | C25 | 87.8° | 60.3° |
| C24 | N3 | S1 | O4 | 158.9° | 53.3° |
| C24 | N3 | S1 | O3 | 26.3° | 173.8° |
| N3 | C24 | C23 | C22 | 173.1° | 179.7° |
| N3 | C24 | C23 | H1 | 6.8° | 0.2° |
| S1 | N3 | C24 | C23 | 8.8° | 32.5° |
| N3 | S1 | C25 | C26 | 82.6° | 90.0° |
| N3 | S1 | C25 | O4 | 108.8° | 113.5° |
| N3 | S1 | C25 | O3 | 112.7° | 113.5° |
| N3 | S1 | O4 | O3 | 125.8° | 122.9° |
| C24 | C23 | C22 | H1 | 180.0° | 179.8° |
| C24 | C23 | C22 | H5 | 179.9° | 179.8° |
| C23 | C24 | N3 | H29 | 113.8° | 147.6° |
| C26 | C25 | S1 | O4 | 168.6° | 156.5° |
| C26 | C25 | S1 | O3 | 30.1° | 23.5° |
| C26 | C25 | C34 | H30 | 178.2° | 180.0° |
| C25 | C26 | C27 | H32 | 179.1° | 180.0° |
| C25 | S1 | O4 | O3 | 133.7° | 123.0° |
| C25 | S1 | N3 | H29 | 149.6° | 119.6° |
| S1 | C25 | C34 | H30 | 7.0° | 0.2° |
| S1 | C25 | C26 | H33 | 7.0° | 0.0° |
| C9 | C | S | O | 163.0° | 23.5° |
| C9 | C | S | O9 | 25.7° | 156.4° |
| C | C9 | C8 | H7 | 179.6° | 179.9° |
| C9 | C | C1 | H18 | 178.2° | 179.9° |
| C | S | O | O9 | 132.2° | 123.0° |
| S | C | C9 | H6 | 7.3° | 0.1° |
| S | C | C1 | H18 | 7.4° | 0.2° |
| C | S | N | H19 | 146.4° | 119.7° |
| C16 | C15 | C14 | H23 | 120.1° | 120.0° |
| C16 | C15 | C14 | H24 | 120.1° | 120.1° |
| C15 | C16 | C17 | H25 | 119.8° | 120.1° |
| C15 | C16 | C17 | H26 | 119.8° | 120.0° |
| C16 | C15 | C14 | O6 | 99.0° | 0.1° |
| C15 | C16 | C17 | O5 | 103.6° | 0.0° |
| C16 | C15 | H23 | H24 | 119.6° | 120.0° |
| C15 | C16 | H25 | H26 | 120.6° | 120.0° |
| C14 | C15 | C16 | C17 | 154.4° | 180.0° |
| C15 | C14 | N1 | H22 | 1.3° | 5.4° |
| C14 | C15 | H23 | H24 | 119.6° | 120.0° |
| C14 | C15 | C16 | H25 | 85.7° | 59.9° |
| C14 | C15 | C16 | H26 | 34.6° | 60.0° |
| C17 | C16 | C15 | H23 | 85.4° | 60.0° |
| C17 | C16 | C15 | H24 | 34.3° | 60.0° |
| C17 | C16 | H25 | H26 | 120.5° | 119.9° |
| C16 | C17 | N2 | H27 | 0.9° | 4.9° |
| O6 | C14 | N1 | H22 | 178.9° | 174.7° |
| O6 | C14 | C15 | H23 | 140.8° | 120.0° |
| O6 | C14 | C15 | H24 | 21.1° | 120.0° |
| O | S | N | H19 | 32.6° | 6.2° |
| O4 | S1 | N3 | H29 | 36.3° | 126.8° |
| O9 | S | N | H19 | 99.4° | 126.7° |
| O5 | C17 | C16 | H25 | 136.6° | 120.1° |
| O5 | C17 | C16 | H26 | 16.2° | 120.0° |
| O5 | C17 | N2 | H27 | 179.0° | 175.1° |
| O3 | S1 | N3 | H29 | 96.3° | 6.1° |
| H1 | C23 | C22 | H5 | 0.1° | 0.1° |
| H2 | C12 | C11 | H3 | 0.2° | 0.1° |
| H6 | C9 | C8 | H7 | 0.4° | 0.0° |
| H8 | C4 | C5 | H10 | 163.6° | 180.0° |
| H8 | C4 | C5 | H11 | 76.1° | 60.0° |
| H9 | C4 | C5 | H10 | 44.7° | 60.0° |
| H9 | C4 | C5 | H11 | 165.1° | 180.0° |
| H10 | C5 | C6 | H12 | 38.3° | 180.0° |
| H10 | C5 | C6 | H13 | 81.2° | 60.0° |
| H11 | C5 | C6 | H12 | 82.1° | 60.0° |
| H11 | C5 | C6 | H13 | 158.4° | 180.0° |
| H12 | C6 | C7 | H14 | 59.7° | NaN° |
| H12 | C6 | C7 | H15 | 179.8° | 60.0° |
| H12 | C6 | C7 | H16 | 60.3° | 60.0° |
| H13 | C6 | C7 | H14 | 59.7° | 60.0° |
| H13 | C6 | C7 | H15 | 60.3° | 180.0° |
| H13 | C6 | C7 | H16 | 179.7° | 60.0° |
| H14 | C7 | H15 | H16 | 120.0° | 120.0° |
| H17 | C2 | C1 | H18 | 0.3° | 0.2° |
| H23 | C15 | C16 | H25 | 34.4° | 60.0° |
| H23 | C15 | C16 | H26 | 154.8° | 180.0° |
| H24 | C15 | C16 | H25 | 154.1° | 180.0° |
| H24 | C15 | C16 | H26 | 85.5° | 60.1° |
| H30 | C34 | C33 | H31 | 0.8° | 0.0° |
| H32 | C27 | C26 | H33 | 0.8° | 0.3° |
| H34 | C29 | C30 | H36 | 154.3° | 180.0° |
| H34 | C29 | C30 | H37 | 86.0° | 60.0° |
| H35 | C29 | C30 | H36 | 33.9° | 60.0° |
| H35 | C29 | C30 | H37 | 153.5° | 180.0° |
| H36 | C30 | C31 | H38 | 62.8° | 179.9° |
| H36 | C30 | C31 | H39 | 57.0° | 60.0° |
| H37 | C30 | C31 | H38 | 56.9° | 60.0° |
| H37 | C30 | C31 | H39 | 176.7° | 180.0° |
| H38 | C31 | C32 | H40 | 59.9° | 180.0° |
| H38 | C31 | C32 | H41 | 179.9° | 60.0° |
| H38 | C31 | C32 | H42 | 60.1° | 60.1° |
| H39 | C31 | C32 | H40 | 60.0° | 60.0° |
| H39 | C31 | C32 | H41 | 60.0° | 180.0° |
| H39 | C31 | C32 | H42 | 180.0° | 59.9° |
| H40 | C32 | H41 | H42 | 120.0° | 119.9° |
