IYU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C4 | sing | 1.43Å | 1.42Å | |
| O2 | C5 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| O1 | C3 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| N | C | sing | 1.35Å | 1.33Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C9 | S | sing | 1.81Å | 1.75Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | N1 | sing | 1.46Å | 1.47Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| O4 | S | doub | 1.42Å | 1.43Å | |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C | C10 | sing | 1.48Å | 1.49Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C10 | C33 | doub | 1.39Å | 1.39Å | Aromatic |
| S | N1 | sing | 1.66Å | 1.62Å | |
| S | O3 | doub | 1.42Å | 1.43Å | |
| O6 | C14 | doub | 1.22Å | 1.25Å | |
| C13 | C14 | sing | 1.48Å | 1.51Å | |
| C13 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | O5 | sing | 1.35Å | 1.26Å | |
| C33 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | N3 | sing | 1.46Å | 1.45Å | |
| C26 | C27 | doub | 1.36Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | C30 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.49Å | |
| C25 | C16 | sing | 1.47Å | 1.47Å | |
| C25 | C28 | doub | 1.41Å | 1.39Å | Aromatic |
| C30 | N3 | sing | 1.39Å | 1.36Å | |
| C30 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C32 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | doub | 1.41Å | 1.39Å | |
| C28 | C29 | sing | 1.39Å | 1.38Å | Aromatic |
| C28 | O7 | sing | 1.35Å | 1.38Å | |
| C17 | C18 | sing | 1.41Å | 1.39Å | |
| C17 | C24 | sing | 1.46Å | 1.40Å | |
| C18 | C19 | doub | 1.35Å | 1.38Å | |
| O7 | C24 | sing | 1.35Å | 1.38Å | |
| C24 | C23 | doub | 1.36Å | 1.38Å | |
| C19 | C20 | sing | 1.46Å | 1.40Å | |
| C23 | C20 | sing | 1.41Å | 1.40Å | |
| C20 | N2 | doub | 1.33Å | 1.37Å | |
| N2 | C21 | sing | 1.47Å | 1.45Å | |
| N2 | C22 | sing | 1.46Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| O5 | H11 | sing | 0.97Å | 0.95Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| N | H22 | sing | 0.97Å | 1.00Å | |
| C11 | H23 | sing | 1.08Å | 1.08Å | |
| C12 | H24 | sing | 1.08Å | 1.08Å | |
| C18 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | H26 | sing | 1.08Å | 1.08Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.08Å | 1.08Å | |
| C26 | H34 | sing | 1.08Å | 1.08Å | |
| C27 | H35 | sing | 1.08Å | 1.08Å | |
| C29 | H36 | sing | 1.08Å | 1.08Å | |
| C31 | 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 | |
| C33 | H43 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | O2 | C5 | 114.0° | 114.0° |
| O2 | C4 | C3 | 111.1° | 109.4° |
| O2 | C4 | H16 | 109.1° | 109.5° |
| O2 | C4 | H17 | 109.1° | 109.5° |
| O2 | C5 | C6 | 109.6° | 109.5° |
| O2 | C5 | H12 | 109.5° | 109.5° |
| O2 | C5 | H13 | 109.4° | 109.4° |
| C4 | C3 | O1 | 109.9° | 109.5° |
| C3 | C4 | H16 | 109.1° | 109.4° |
| C3 | C4 | H17 | 109.1° | 109.5° |
| C4 | C3 | H18 | 109.4° | 109.5° |
| C4 | C3 | H19 | 109.4° | 109.4° |
| C3 | O1 | C2 | 113.6° | 114.0° |
| O1 | C3 | H18 | 109.3° | 109.5° |
| O1 | C3 | H19 | 109.3° | 109.5° |
| O1 | C2 | C1 | 109.5° | 109.5° |
| O1 | C2 | H20 | 109.4° | 109.5° |
| O1 | C2 | H21 | 109.4° | 109.4° |
| C5 | C6 | C7 | 113.3° | 109.5° |
| C6 | C5 | H12 | 109.4° | 109.5° |
| C6 | C5 | H13 | 109.5° | 109.5° |
| C5 | C6 | H14 | 108.5° | 109.4° |
| C5 | C6 | H15 | 108.5° | 109.5° |
| C2 | C1 | N | 112.1° | 109.5° |
| C2 | C1 | H9 | 108.8° | 109.4° |
| C2 | C1 | H10 | 108.8° | 109.4° |
| C1 | C2 | H20 | 109.5° | 109.5° |
| C1 | C2 | H21 | 109.5° | 109.5° |
| C1 | N | C | 122.4° | 120.0° |
| N | C1 | H9 | 108.8° | 109.5° |
| N | C1 | H10 | 108.8° | 109.5° |
| C1 | N | H22 | 118.8° | 120.0° |
| N | C | C10 | 116.9° | 120.0° |
| N | C | O | 122.5° | 120.0° |
| C | N | H22 | 118.8° | 120.0° |
| C6 | C7 | C8 | 113.5° | 109.5° |
| C6 | C7 | H2 | 108.5° | 109.5° |
| C6 | C7 | H3 | 108.4° | 109.5° |
| C7 | C6 | H14 | 108.5° | 109.4° |
| C7 | C6 | H15 | 108.5° | 109.5° |
| C9 | S | O4 | 108.1° | 110.5° |
| C9 | S | N1 | 107.5° | 104.5° |
| C9 | S | O3 | 108.2° | 110.6° |
| S | C9 | H6 | 109.5° | 109.5° |
| S | C9 | H7 | 109.5° | 109.5° |
| S | C9 | H8 | 109.4° | 109.5° |
| C7 | C8 | N1 | 111.0° | 109.5° |
| C8 | C7 | H2 | 108.4° | 109.4° |
| C8 | C7 | H3 | 108.4° | 109.5° |
| C7 | C8 | H4 | 109.1° | 109.4° |
| C7 | C8 | H5 | 109.1° | 109.5° |
| C8 | N1 | S | 120.0° | 120.0° |
| C8 | N1 | H1 | 106.8° | 120.0° |
| N1 | C8 | H4 | 109.1° | 109.5° |
| N1 | C8 | H5 | 109.1° | 109.4° |
| C12 | C11 | C10 | 120.5° | 120.3° |
| C11 | C12 | C13 | 120.7° | 120.2° |
| C12 | C11 | H23 | 119.7° | 119.8° |
| C11 | C12 | H24 | 119.6° | 119.9° |
| C11 | C10 | C | 123.2° | 120.0° |
| C11 | C10 | C33 | 119.2° | 120.1° |
| C10 | C11 | H23 | 119.7° | 119.9° |
| O4 | S | N1 | 106.9° | 104.3° |
| O4 | S | O3 | 118.7° | 121.1° |
| C12 | C13 | C14 | 116.9° | 120.0° |
| C12 | C13 | C15 | 119.2° | 119.9° |
| C13 | C12 | H24 | 119.6° | 119.9° |
| C10 | C | O | 120.7° | 120.0° |
| C | C10 | C33 | 117.5° | 119.9° |
| C10 | C33 | C15 | 121.1° | 119.8° |
| C10 | C33 | H43 | 119.4° | 120.0° |
| N1 | S | O3 | 107.0° | 104.3° |
| S | N1 | H1 | 106.8° | 120.0° |
| O6 | C14 | C13 | 118.2° | 120.0° |
| O6 | C14 | O5 | 124.0° | 120.0° |
| C14 | C13 | C15 | 123.9° | 120.1° |
| C13 | C14 | O5 | 117.8° | 120.0° |
| C13 | C15 | C33 | 119.2° | 119.7° |
| C13 | C15 | C16 | 123.2° | 120.2° |
| C14 | O5 | H11 | 109.5° | 117.0° |
| C33 | C15 | C16 | 117.5° | 120.1° |
| C15 | C33 | H43 | 119.5° | 120.1° |
| C31 | N3 | C30 | 120.5° | 120.0° |
| C31 | N3 | C32 | 116.3° | 119.9° |
| N3 | C31 | H37 | 109.5° | 109.5° |
| N3 | C31 | H38 | 109.5° | 109.4° |
| N3 | C31 | H39 | 109.5° | 109.5° |
| C27 | C26 | C25 | 121.0° | 119.9° |
| C26 | C27 | C30 | 120.9° | 120.3° |
| C27 | C26 | H34 | 119.5° | 120.0° |
| C26 | C27 | H35 | 119.5° | 119.9° |
| C26 | C25 | C16 | 124.4° | 120.3° |
| C26 | C25 | C28 | 117.7° | 120.2° |
| C25 | C26 | H34 | 119.5° | 120.1° |
| C27 | C30 | N3 | 121.0° | 119.8° |
| C27 | C30 | C29 | 118.2° | 120.5° |
| C30 | C27 | H35 | 119.5° | 119.8° |
| C15 | C16 | C25 | 118.6° | 121.1° |
| C15 | C16 | C17 | 121.9° | 121.2° |
| C16 | C25 | C28 | 117.9° | 119.5° |
| C25 | C16 | C17 | 119.3° | 117.7° |
| C25 | C28 | C29 | 121.8° | 119.2° |
| C25 | C28 | O7 | 122.1° | 121.0° |
| N3 | C30 | C29 | 120.8° | 119.8° |
| C30 | N3 | C32 | 120.3° | 120.0° |
| C30 | C29 | C28 | 120.3° | 120.0° |
| C30 | C29 | H36 | 119.8° | 119.9° |
| N3 | C32 | H40 | 109.5° | 109.5° |
| N3 | C32 | H41 | 109.5° | 109.5° |
| N3 | C32 | H42 | 109.5° | 109.4° |
| C16 | C17 | C18 | 122.8° | 120.6° |
| C16 | C17 | C24 | 119.4° | 119.0° |
| C29 | C28 | O7 | 116.1° | 119.8° |
| C28 | C29 | H36 | 119.8° | 120.1° |
| C28 | O7 | C24 | 119.1° | 122.3° |
| C18 | C17 | C24 | 117.7° | 120.4° |
| C17 | C18 | C19 | 121.3° | 119.9° |
| C17 | C18 | H25 | 119.3° | 120.0° |
| C17 | C24 | O7 | 122.2° | 120.4° |
| C17 | C24 | C23 | 121.5° | 119.5° |
| C18 | C19 | C20 | 120.7° | 120.0° |
| C19 | C18 | H25 | 119.3° | 120.1° |
| C18 | C19 | H26 | 119.6° | 120.0° |
| O7 | C24 | C23 | 116.4° | 120.1° |
| C24 | C23 | C20 | 120.6° | 120.0° |
| C24 | C23 | H33 | 119.7° | 120.0° |
| C19 | C20 | C23 | 118.2° | 120.2° |
| C19 | C20 | N2 | 121.0° | 119.9° |
| C20 | C19 | H26 | 119.7° | 120.0° |
| C23 | C20 | N2 | 120.8° | 119.8° |
| C20 | C23 | H33 | 119.7° | 120.0° |
| C20 | N2 | C21 | 120.4° | 119.9° |
| C20 | N2 | C22 | 120.2° | 120.0° |
| C21 | N2 | C22 | 114.5° | 120.0° |
| N2 | C21 | H27 | 109.5° | 109.4° |
| N2 | C21 | H28 | 109.5° | 109.5° |
| N2 | C21 | H29 | 109.5° | 109.5° |
| N2 | C22 | H30 | 109.5° | 109.5° |
| N2 | C22 | H31 | 109.4° | 109.5° |
| N2 | C22 | H32 | 109.4° | 109.4° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H12 | C5 | H13 | 109.4° | 109.4° |
| H14 | C6 | H15 | 109.5° | 109.5° |
| H16 | C4 | H17 | 109.5° | 109.5° |
| H18 | C3 | H19 | 109.5° | 109.5° |
| H20 | C2 | H21 | 109.5° | 109.5° |
| H27 | C21 | H28 | 109.4° | 109.5° |
| H27 | C21 | H29 | 109.5° | 109.5° |
| H28 | C21 | H29 | 109.5° | 109.5° |
| H30 | C22 | H31 | 109.5° | 109.5° |
| H30 | C22 | H32 | 109.5° | 109.4° |
| H31 | C22 | H32 | 109.5° | 109.5° |
| H37 | C31 | H38 | 109.4° | 109.4° |
| H37 | C31 | H39 | 109.4° | 109.5° |
| H38 | C31 | H39 | 109.5° | 109.4° |
| H40 | C32 | H41 | 109.4° | 109.5° |
| H40 | C32 | H42 | 109.4° | 109.5° |
| H41 | C32 | H42 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C4 | C3 | H16 | 120.2° | 119.9° |
| O2 | C4 | C3 | H17 | 120.2° | 120.0° |
| O2 | C4 | C3 | O1 | 166.3° | 65.0° |
| C4 | O2 | C5 | C6 | 115.3° | 180.0° |
| C4 | O2 | C5 | H12 | 124.7° | 59.9° |
| C4 | O2 | C5 | H13 | 4.8° | 60.0° |
| O2 | C4 | H16 | H17 | 119.3° | 120.0° |
| O2 | C4 | C3 | H18 | 73.7° | 55.0° |
| O2 | C4 | C3 | H19 | 46.2° | 175.0° |
| C5 | O2 | C4 | C3 | 39.8° | 180.0° |
| O2 | C5 | C6 | H12 | 120.1° | 120.1° |
| O2 | C5 | C6 | H13 | 120.0° | 120.0° |
| O2 | C5 | C6 | C7 | 171.4° | 180.0° |
| O2 | C5 | H12 | H13 | 119.9° | 120.0° |
| O2 | C5 | C6 | H14 | 68.0° | 60.0° |
| O2 | C5 | C6 | H15 | 50.8° | 60.0° |
| C5 | O2 | C4 | H16 | 160.0° | 60.1° |
| C5 | O2 | C4 | H17 | 80.5° | 60.0° |
| C4 | C3 | O1 | H18 | 120.1° | 120.1° |
| C4 | C3 | O1 | H19 | 120.1° | 120.0° |
| C4 | C3 | O1 | C2 | 124.4° | 180.0° |
| C3 | C4 | H16 | H17 | 119.3° | 120.0° |
| C4 | C3 | H18 | H19 | 119.8° | 120.0° |
| C3 | O1 | C2 | C1 | 107.1° | 180.0° |
| O1 | C3 | C4 | H16 | 46.1° | 175.0° |
| O1 | C3 | C4 | H17 | 73.5° | 55.0° |
| O1 | C3 | H18 | H19 | 119.8° | 120.0° |
| C3 | O1 | C2 | H20 | 132.9° | 60.0° |
| C3 | O1 | C2 | H21 | 12.9° | 60.0° |
| O1 | C2 | C1 | H20 | 120.0° | 120.0° |
| O1 | C2 | C1 | H21 | 120.0° | 119.9° |
| O1 | C2 | C1 | N | 138.5° | 65.0° |
| O1 | C2 | C1 | H9 | 101.1° | 174.9° |
| O1 | C2 | C1 | H10 | 18.1° | 55.0° |
| C2 | O1 | C3 | H18 | 4.3° | 60.0° |
| C2 | O1 | C3 | H19 | 115.5° | 60.0° |
| O1 | C2 | H20 | H21 | 120.0° | 120.0° |
| C5 | C6 | C7 | H14 | 120.6° | 120.0° |
| C5 | C6 | C7 | H15 | 120.6° | 120.0° |
| C5 | C6 | C7 | C8 | 67.4° | 180.0° |
| C5 | C6 | C7 | H2 | 53.2° | 60.0° |
| C5 | C6 | C7 | H3 | 172.0° | 60.0° |
| C6 | C5 | H12 | H13 | 119.9° | 120.0° |
| C5 | C6 | H14 | H15 | 118.2° | 120.0° |
| C2 | C1 | N | H9 | 120.4° | 120.0° |
| C2 | C1 | N | H10 | 120.4° | 120.0° |
| C2 | C1 | N | C | 61.6° | 180.0° |
| C2 | C1 | H9 | H10 | 118.8° | 119.9° |
| C1 | C2 | H20 | H21 | 120.0° | 120.0° |
| C2 | C1 | N | H22 | 118.4° | 0.0° |
| C1 | N | C | H22 | 180.0° | 180.0° |
| C1 | N | C | C10 | 172.8° | 180.0° |
| C1 | N | C | O | 6.0° | 0.0° |
| N | C1 | H9 | H10 | 118.8° | 120.0° |
| N | C1 | C2 | H20 | 18.5° | 55.0° |
| N | C1 | C2 | H21 | 101.5° | 175.1° |
| N | C | C10 | C11 | 22.5° | 0.3° |
| N | C | C10 | O | 178.9° | 180.0° |
| N | C | C10 | C33 | 157.3° | 180.0° |
| C | N | C1 | H9 | 58.8° | 60.0° |
| C | N | C1 | H10 | 178.0° | 60.0° |
| C6 | C7 | C8 | H2 | 120.6° | 120.0° |
| C6 | C7 | C8 | H3 | 120.6° | 120.0° |
| C6 | C7 | C8 | N1 | 179.5° | 180.0° |
| C6 | C7 | H2 | H3 | 118.2° | 120.0° |
| C6 | C7 | C8 | H4 | 60.2° | 60.0° |
| C6 | C7 | C8 | H5 | 59.3° | 60.0° |
| C7 | C6 | C5 | H12 | 51.4° | 60.0° |
| C7 | C6 | C5 | H13 | 68.6° | 60.0° |
| C7 | C6 | H14 | H15 | 118.3° | 120.0° |
| C9 | S | N1 | C8 | 69.8° | 64.7° |
| C9 | S | O4 | N1 | 115.5° | 111.7° |
| C9 | S | O4 | O3 | 123.6° | 131.5° |
| C9 | S | N1 | O3 | 116.0° | 116.1° |
| C9 | S | N1 | H1 | 168.7° | 115.0° |
| S | C9 | H6 | H7 | 120.0° | 120.0° |
| S | C9 | H6 | H8 | 120.0° | 120.1° |
| S | C9 | H7 | H8 | 120.0° | 120.0° |
| C7 | C8 | N1 | H4 | 120.2° | 120.0° |
| C7 | C8 | N1 | H5 | 120.2° | 120.0° |
| C7 | C8 | N1 | S | 142.8° | 165.3° |
| C7 | C8 | N1 | H1 | 21.4° | 15.0° |
| C8 | C7 | H2 | H3 | 118.1° | 120.0° |
| C7 | C8 | H4 | H5 | 119.3° | 120.0° |
| C8 | C7 | C6 | H14 | 172.0° | 60.0° |
| C8 | C7 | C6 | H15 | 53.2° | 60.0° |
| C8 | N1 | S | O4 | 46.0° | 179.3° |
| C8 | N1 | S | H1 | 121.5° | 179.7° |
| C8 | N1 | S | O3 | 174.2° | 51.4° |
| N1 | C8 | C7 | H2 | 58.9° | 60.0° |
| N1 | C8 | C7 | H3 | 59.9° | 60.0° |
| N1 | C8 | H4 | H5 | 119.3° | 120.0° |
| C12 | C11 | C10 | H23 | 180.0° | 180.0° |
| C11 | C12 | C13 | H24 | 180.0° | 179.9° |
| C12 | C11 | C10 | C | 179.3° | 179.9° |
| C12 | C11 | C10 | C33 | 0.5° | 0.2° |
| C11 | C12 | C13 | C14 | 179.1° | 180.0° |
| C11 | C12 | C13 | C15 | 1.0° | 0.1° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C10 | C | C33 | 179.8° | 179.7° |
| C11 | C10 | C | O | 158.6° | 179.7° |
| C11 | C10 | C33 | C15 | 0.2° | 0.5° |
| C10 | C11 | C12 | H24 | 179.8° | 180.0° |
| C11 | C10 | C33 | H43 | 179.8° | 179.8° |
| O4 | S | N1 | O3 | 128.2° | 127.9° |
| O4 | S | N1 | H1 | 75.5° | 1.0° |
| O4 | S | C9 | H6 | 180.0° | 68.4° |
| O4 | S | C9 | H7 | 60.0° | 171.6° |
| O4 | S | C9 | H8 | 60.0° | 51.7° |
| C12 | C13 | C14 | O6 | 4.9° | 180.0° |
| C12 | C13 | C14 | C15 | 178.0° | 179.9° |
| C12 | C13 | C14 | O5 | 171.3° | 0.0° |
| C12 | C13 | C15 | C33 | 1.3° | 0.2° |
| C12 | C13 | C15 | C16 | 175.8° | 180.0° |
| C13 | C12 | C11 | H23 | 179.8° | 180.0° |
| C | C10 | C33 | C15 | 179.6° | 179.8° |
| C10 | C | N | H22 | 7.2° | 0.0° |
| C | C10 | C11 | H23 | 0.7° | 0.0° |
| C | C10 | C33 | H43 | 0.4° | 0.0° |
| O | C | C10 | C33 | 21.6° | 0.0° |
| O | C | N | H22 | 173.9° | 180.0° |
| C10 | C33 | C15 | C13 | 0.7° | 0.5° |
| C10 | C33 | C15 | H43 | 180.0° | 179.7° |
| C10 | C33 | C15 | C16 | 176.6° | 179.7° |
| C33 | C10 | C11 | H23 | 179.5° | 179.7° |
| S | N1 | C8 | H4 | 96.9° | 74.7° |
| S | N1 | C8 | H5 | 22.6° | 45.3° |
| N1 | S | C9 | H6 | 65.0° | 180.0° |
| N1 | S | C9 | H7 | 55.0° | 60.0° |
| N1 | S | C9 | H8 | 175.0° | 59.9° |
| O3 | S | N1 | H1 | 52.7° | 128.9° |
| O3 | S | C9 | H6 | 50.2° | 68.4° |
| O3 | S | C9 | H7 | 170.2° | 51.6° |
| O3 | S | C9 | H8 | 69.8° | 171.6° |
| O6 | C14 | C13 | O5 | 176.3° | 180.0° |
| O6 | C14 | C13 | C15 | 173.1° | 0.0° |
| O6 | C14 | O5 | H11 | 0.0° | 0.0° |
| C14 | C13 | C15 | C33 | 179.2° | 179.7° |
| C14 | C13 | C15 | C16 | 2.2° | 0.1° |
| C13 | C14 | O5 | H11 | 176.0° | 180.0° |
| C14 | C13 | C12 | H24 | 0.8° | 0.0° |
| C15 | C13 | C14 | O5 | 10.7° | 180.0° |
| C13 | C15 | C33 | C16 | 177.2° | 179.8° |
| C13 | C15 | C16 | C25 | 112.9° | 74.8° |
| C13 | C15 | C16 | C17 | 72.0° | 105.0° |
| C15 | C13 | C12 | H24 | 178.9° | 180.0° |
| C13 | C15 | C33 | H43 | 179.3° | 179.8° |
| C33 | C15 | C16 | C25 | 70.0° | 105.1° |
| C33 | C15 | C16 | C17 | 105.1° | 75.2° |
| C31 | N3 | C30 | C27 | 0.0° | 174.2° |
| C31 | N3 | C30 | C32 | 160.1° | 180.0° |
| C31 | N3 | C30 | C29 | 179.9° | 5.8° |
| N3 | C31 | H37 | H38 | 120.0° | 120.0° |
| N3 | C31 | H37 | H39 | 120.0° | 120.1° |
| N3 | C31 | H38 | H39 | 120.0° | 120.0° |
| C31 | N3 | C32 | H40 | 180.0° | 174.9° |
| C31 | N3 | C32 | H41 | 60.0° | 65.1° |
| C31 | N3 | C32 | H42 | 60.0° | 55.0° |
| C27 | C26 | C25 | H34 | 180.0° | 179.9° |
| C26 | C27 | C30 | H35 | 180.0° | 180.0° |
| C27 | C26 | C25 | C16 | 178.6° | 180.0° |
| C27 | C26 | C25 | C28 | 0.3° | 0.1° |
| C26 | C27 | C30 | N3 | 179.9° | 180.0° |
| C26 | C27 | C30 | C29 | 0.0° | 0.0° |
| C25 | C26 | C27 | C30 | 0.3° | 0.0° |
| C26 | C25 | C16 | C15 | 4.5° | 0.1° |
| C26 | C25 | C16 | C28 | 178.9° | 179.9° |
| C26 | C25 | C16 | C17 | 179.7° | 179.8° |
| C26 | C25 | C28 | C29 | 0.1° | 0.1° |
| C26 | C25 | C28 | O7 | 179.4° | 180.0° |
| C25 | C26 | C27 | H35 | 179.7° | 180.0° |
| C27 | C30 | N3 | C29 | 179.8° | 180.0° |
| C27 | C30 | N3 | C32 | 160.1° | 5.8° |
| C27 | C30 | C29 | C28 | 0.2° | 0.0° |
| C30 | C27 | C26 | H34 | 179.7° | 180.0° |
| C27 | C30 | C29 | H36 | 179.8° | 180.0° |
| C15 | C16 | C25 | C17 | 175.2° | 179.7° |
| C15 | C16 | C25 | C28 | 174.4° | 180.0° |
| C15 | C16 | C17 | C18 | 4.9° | 0.0° |
| C15 | C16 | C17 | C24 | 174.3° | 180.0° |
| C16 | C15 | C33 | H43 | 3.4° | 0.0° |
| C16 | C25 | C28 | C29 | 178.9° | 180.0° |
| C16 | C25 | C28 | O7 | 0.4° | 0.1° |
| C25 | C16 | C17 | C18 | 179.9° | 179.7° |
| C25 | C16 | C17 | C24 | 0.8° | 0.3° |
| C16 | C25 | C26 | H34 | 1.4° | 0.1° |
| C25 | C28 | C29 | C30 | 0.1° | 0.0° |
| C28 | C25 | C16 | C17 | 0.8° | 0.3° |
| C25 | C28 | C29 | O7 | 179.3° | 180.0° |
| C25 | C28 | O7 | C24 | 0.1° | 0.1° |
| C28 | C25 | C26 | H34 | 179.7° | 180.0° |
| C25 | C28 | C29 | H36 | 179.8° | 180.0° |
| N3 | C30 | C29 | C28 | 179.7° | 180.0° |
| N3 | C30 | C27 | H35 | 0.1° | 0.0° |
| N3 | C30 | C29 | H36 | 0.4° | 0.0° |
| C30 | N3 | C31 | H37 | 180.0° | 90.0° |
| C30 | N3 | C31 | H38 | 60.0° | 30.0° |
| C30 | N3 | C31 | H39 | 60.0° | 149.9° |
| C30 | N3 | C32 | H40 | 19.1° | 5.1° |
| C30 | N3 | C32 | H41 | 139.1° | 114.9° |
| C30 | N3 | C32 | H42 | 100.9° | 125.0° |
| C29 | C30 | N3 | C32 | 19.8° | 174.2° |
| C30 | C29 | C28 | H36 | 180.0° | 180.0° |
| C30 | C29 | C28 | O7 | 179.2° | 180.0° |
| C29 | C30 | C27 | H35 | 180.0° | 180.0° |
| C32 | N3 | C31 | H37 | 19.2° | 90.0° |
| C32 | N3 | C31 | H38 | 139.2° | 150.0° |
| C32 | N3 | C31 | H39 | 100.8° | 30.1° |
| N3 | C32 | H40 | H41 | 120.0° | 120.0° |
| N3 | C32 | H40 | H42 | 120.0° | 120.0° |
| N3 | C32 | H41 | H42 | 120.0° | 120.0° |
| C16 | C17 | C18 | C24 | 179.2° | 180.0° |
| C16 | C17 | C18 | C19 | 179.1° | 180.0° |
| C16 | C17 | C24 | O7 | 0.3° | 0.1° |
| C16 | C17 | C24 | C23 | 179.1° | 179.9° |
| C16 | C17 | C18 | H25 | 0.9° | 0.0° |
| C29 | C28 | O7 | C24 | 179.4° | 179.8° |
| C28 | O7 | C24 | C17 | 0.1° | 0.1° |
| C28 | O7 | C24 | C23 | 179.6° | 179.9° |
| O7 | C28 | C29 | H36 | 0.9° | 0.0° |
| C17 | C18 | C19 | H25 | 180.0° | 179.9° |
| C18 | C17 | C24 | O7 | 179.5° | 179.9° |
| C18 | C17 | C24 | C23 | 0.1° | 0.1° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H26 | 179.9° | 180.0° |
| C24 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C24 | O7 | C23 | 179.5° | 180.0° |
| C17 | C24 | C23 | C20 | 0.0° | 0.1° |
| C24 | C17 | C18 | H25 | 179.9° | 180.0° |
| C17 | C24 | C23 | H33 | 180.0° | 180.0° |
| C18 | C19 | C20 | H26 | 180.0° | 180.0° |
| C18 | C19 | C20 | C23 | 0.0° | 0.0° |
| C18 | C19 | C20 | N2 | 179.4° | 180.0° |
| O7 | C24 | C23 | C20 | 179.5° | 179.9° |
| O7 | C24 | C23 | H33 | 0.6° | 0.0° |
| C24 | C23 | C20 | C19 | 0.0° | 0.1° |
| C24 | C23 | C20 | H33 | 180.0° | 179.9° |
| C24 | C23 | C20 | N2 | 179.5° | 180.0° |
| C19 | C20 | C23 | N2 | 179.5° | 180.0° |
| C19 | C20 | N2 | C21 | 1.1° | 0.0° |
| C19 | C20 | N2 | C22 | 152.7° | 180.0° |
| C20 | C19 | C18 | H25 | 180.0° | 179.9° |
| C19 | C20 | C23 | H33 | 179.9° | 180.0° |
| C23 | C20 | N2 | C21 | 178.3° | 180.0° |
| C23 | C20 | N2 | C22 | 27.9° | 0.1° |
| C23 | C20 | C19 | H26 | 180.0° | 180.0° |
| C20 | N2 | C21 | C22 | 155.2° | 180.0° |
| N2 | C20 | C19 | H26 | 0.6° | 0.0° |
| C20 | N2 | C21 | H27 | 180.0° | 180.0° |
| C20 | N2 | C21 | H28 | 60.0° | 60.0° |
| C20 | N2 | C21 | H29 | 60.0° | 60.0° |
| C20 | N2 | C22 | H30 | 180.0° | 90.0° |
| C20 | N2 | C22 | H31 | 60.0° | 30.1° |
| C20 | N2 | C22 | H32 | 60.0° | 150.0° |
| N2 | C20 | C23 | H33 | 0.5° | 0.1° |
| N2 | C21 | H27 | H28 | 120.0° | 120.0° |
| N2 | C21 | H27 | H29 | 120.0° | 120.0° |
| N2 | C21 | H28 | H29 | 120.0° | 120.0° |
| C21 | N2 | C22 | H30 | 24.7° | 90.0° |
| C21 | N2 | C22 | H31 | 144.8° | 150.0° |
| C21 | N2 | C22 | H32 | 95.3° | 30.0° |
| C22 | N2 | C21 | H27 | 24.8° | 0.0° |
| C22 | N2 | C21 | H28 | 95.2° | 120.0° |
| C22 | N2 | C21 | H29 | 144.8° | 119.9° |
| N2 | C22 | H30 | H31 | 120.0° | 120.0° |
| N2 | C22 | H30 | H32 | 120.0° | 120.0° |
| N2 | C22 | H31 | H32 | 120.0° | 120.0° |
| H1 | N1 | C8 | H4 | 141.6° | 105.0° |
| H1 | N1 | C8 | H5 | 98.9° | 135.0° |
| H2 | C7 | C8 | H4 | 179.2° | 180.0° |
| H2 | C7 | C8 | H5 | 61.3° | 60.0° |
| H2 | C7 | C6 | H14 | 67.4° | 180.0° |
| H2 | C7 | C6 | H15 | 173.8° | 60.0° |
| H3 | C7 | C8 | H4 | 60.3° | 60.0° |
| H3 | C7 | C8 | H5 | 179.9° | 180.0° |
| H3 | C7 | C6 | H14 | 51.4° | 59.9° |
| H3 | C7 | C6 | H15 | 67.4° | 180.0° |
| H6 | C9 | H7 | H8 | 120.0° | 120.0° |
| H9 | C1 | C2 | H20 | 138.9° | 65.0° |
| H9 | C1 | C2 | H21 | 18.9° | 55.0° |
| H9 | C1 | N | H22 | 121.2° | 120.0° |
| H10 | C1 | C2 | H20 | 101.9° | 175.0° |
| H10 | C1 | C2 | H21 | 138.1° | 64.9° |
| H10 | C1 | N | H22 | 2.0° | 120.0° |
| H12 | C5 | C6 | H14 | 171.9° | 179.9° |
| H12 | C5 | C6 | H15 | 69.2° | 60.0° |
| H13 | C5 | C6 | H14 | 52.0° | 59.9° |
| H13 | C5 | C6 | H15 | 170.8° | 180.0° |
| H16 | C4 | C3 | H18 | 166.1° | 64.9° |
| H16 | C4 | C3 | H19 | 74.0° | 55.0° |
| H17 | C4 | C3 | H18 | 46.6° | 175.0° |
| H17 | C4 | C3 | H19 | 166.5° | 65.0° |
| H23 | C11 | C12 | H24 | 0.2° | 0.0° |
| H25 | C18 | C19 | H26 | 0.0° | 0.0° |
| H27 | C21 | H28 | H29 | 120.0° | 120.0° |
| H30 | C22 | H31 | H32 | 120.0° | 120.0° |
| H34 | C26 | C27 | H35 | 0.3° | 0.0° |
| H37 | C31 | H38 | H39 | 120.0° | 120.0° |
| H40 | C32 | H41 | H42 | 119.9° | 120.0° |
