OQ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C28 | C25 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | N5 | sing | 1.47Å | 1.50Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C30 | N6 | sing | 1.47Å | 1.47Å | |
| C30 | C27 | sing | 1.53Å | 1.51Å | |
| N6 | S1 | sing | 1.66Å | 1.62Å | |
| O4 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | C31 | sing | 1.81Å | 1.79Å | |
| C23 | N5 | sing | 1.47Å | 1.50Å | |
| C23 | C22 | sing | 1.53Å | 1.51Å | |
| N5 | C21 | sing | 1.47Å | 1.50Å | |
| C17 | N4 | sing | 1.48Å | 1.45Å | |
| C17 | C19 | sing | 1.53Å | 1.59Å | |
| N3 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C16 | sing | 1.33Å | 1.33Å | Aromatic |
| C15 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.45Å | |
| C4 | N1 | sing | 1.46Å | 1.48Å | |
| C22 | C19 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C31 | C32 | sing | 1.53Å | 1.51Å | |
| N4 | C16 | sing | 1.39Å | 1.36Å | |
| N4 | C18 | sing | 1.48Å | 1.46Å | |
| C16 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.58Å | |
| N2 | C14 | doub | 1.33Å | 1.32Å | Aromatic |
| C2 | N1 | sing | 1.46Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | O2 | sing | 1.36Å | 1.36Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.47Å | 1.52Å | |
| O2 | C12 | sing | 1.36Å | 1.39Å | |
| C7 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | F1 | sing | 1.35Å | 1.35Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| N6 | H43 | sing | 0.97Å | 1.00Å | |
| C31 | H44 | sing | 1.09Å | 1.10Å | |
| C31 | H45 | sing | 1.09Å | 1.10Å | |
| C32 | H46 | sing | 1.09Å | 1.10Å | |
| C32 | H47 | sing | 1.09Å | 1.10Å | |
| C32 | H48 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C28 | C25 | 111.2° | 109.5° |
| C28 | C29 | C30 | 110.7° | 109.5° |
| C29 | C28 | H38 | 109.0° | 109.5° |
| C29 | C28 | H39 | 109.0° | 109.5° |
| C28 | C29 | H40 | 109.1° | 109.5° |
| C28 | C29 | H41 | 109.1° | 109.4° |
| C28 | C25 | C24 | 111.2° | 109.5° |
| C28 | C25 | C26 | 111.2° | 109.5° |
| C28 | C25 | H33 | 107.2° | 109.4° |
| C25 | C28 | H38 | 109.0° | 109.4° |
| C25 | C28 | H39 | 109.0° | 109.4° |
| C29 | C30 | N6 | 108.5° | 109.5° |
| C29 | C30 | C27 | 112.5° | 109.5° |
| C30 | C29 | H40 | 109.2° | 109.5° |
| C30 | C29 | H41 | 109.2° | 109.5° |
| C29 | C30 | H42 | 108.3° | 109.5° |
| O3 | S1 | N6 | 104.8° | 104.3° |
| O3 | S1 | O4 | 119.1° | 121.1° |
| O3 | S1 | C31 | 110.2° | 110.6° |
| C25 | C24 | N5 | 114.3° | 109.4° |
| C24 | C25 | C26 | 112.7° | 109.5° |
| C25 | C24 | H31 | 108.2° | 109.5° |
| C25 | C24 | H32 | 108.2° | 109.5° |
| C24 | C25 | H33 | 107.2° | 109.5° |
| C24 | N5 | C23 | 107.9° | 111.0° |
| C24 | N5 | C21 | 110.1° | 111.0° |
| N5 | C24 | H31 | 108.3° | 109.5° |
| N5 | C24 | H32 | 108.3° | 109.4° |
| C25 | C26 | C27 | 112.6° | 109.5° |
| C26 | C25 | H33 | 107.1° | 109.4° |
| C25 | C26 | H34 | 108.7° | 109.5° |
| C25 | C26 | H35 | 108.7° | 109.4° |
| N6 | C30 | C27 | 110.2° | 109.5° |
| C30 | N6 | S1 | 124.1° | 120.0° |
| N6 | C30 | H42 | 108.9° | 109.4° |
| C30 | N6 | H43 | 105.7° | 119.9° |
| C30 | C27 | C26 | 111.3° | 109.5° |
| C30 | C27 | H36 | 109.0° | 109.4° |
| C30 | C27 | H37 | 109.0° | 109.5° |
| C27 | C30 | H42 | 108.3° | 109.4° |
| N6 | S1 | O4 | 107.0° | 104.3° |
| N6 | S1 | C31 | 105.7° | 104.4° |
| S1 | N6 | H43 | 105.7° | 120.0° |
| O4 | S1 | C31 | 109.1° | 110.5° |
| S1 | C31 | C32 | 112.6° | 109.4° |
| S1 | C31 | H44 | 108.7° | 109.5° |
| S1 | C31 | H45 | 108.7° | 109.4° |
| N5 | C23 | C22 | 111.7° | 109.4° |
| C23 | N5 | C21 | 111.5° | 111.5° |
| N5 | C23 | H28 | 108.9° | 109.5° |
| N5 | C23 | H29 | 108.9° | 109.5° |
| C23 | C22 | C19 | 112.5° | 109.0° |
| C23 | C22 | H26 | 108.7° | 109.5° |
| C23 | C22 | H27 | 108.7° | 109.6° |
| C22 | C23 | H28 | 108.9° | 109.5° |
| C22 | C23 | H29 | 108.9° | 109.5° |
| N5 | C21 | C20 | 112.2° | 109.4° |
| N5 | C21 | H24 | 108.8° | 109.5° |
| N5 | C21 | H25 | 108.8° | 109.5° |
| N4 | C17 | C19 | 84.4° | 87.8° |
| C17 | N4 | C16 | 129.0° | 111.0° |
| C17 | N4 | C18 | 101.0° | 88.0° |
| N4 | C17 | H18 | 115.3° | 113.5° |
| N4 | C17 | H19 | 115.3° | 113.5° |
| C17 | C19 | C22 | 114.6° | 114.1° |
| C17 | C19 | C20 | 114.2° | 114.1° |
| C17 | C19 | C18 | 90.1° | 84.1° |
| C19 | C17 | H18 | 115.4° | 113.5° |
| C19 | C17 | H19 | 115.3° | 113.5° |
| C15 | N3 | C16 | 117.1° | 120.7° |
| N3 | C15 | N2 | 125.2° | 122.0° |
| N3 | C15 | H17 | 117.4° | 119.0° |
| N3 | C16 | N4 | 119.0° | 120.5° |
| N3 | C16 | C13 | 119.9° | 118.9° |
| C15 | N2 | C14 | 118.2° | 121.1° |
| N2 | C15 | H17 | 117.4° | 119.1° |
| C27 | C26 | H34 | 108.7° | 109.5° |
| C27 | C26 | H35 | 108.7° | 109.5° |
| C26 | C27 | H36 | 109.0° | 109.5° |
| C26 | C27 | H37 | 109.0° | 109.5° |
| C21 | C20 | C19 | 110.8° | 109.0° |
| C21 | C20 | H22 | 109.1° | 109.6° |
| C21 | C20 | H23 | 109.1° | 109.6° |
| C20 | C21 | H24 | 108.8° | 109.5° |
| C20 | C21 | H25 | 108.8° | 109.5° |
| C5 | C4 | N1 | 113.8° | 109.5° |
| C5 | C4 | H8 | 108.4° | 109.5° |
| C5 | C4 | H9 | 108.3° | 109.5° |
| C4 | C5 | H10 | 109.5° | 109.5° |
| C4 | C5 | H11 | 109.4° | 109.4° |
| C4 | C5 | H12 | 109.5° | 109.5° |
| C4 | N1 | C2 | 109.7° | 120.0° |
| C4 | N1 | C6 | 119.5° | 120.0° |
| N1 | C4 | H8 | 108.4° | 109.5° |
| N1 | C4 | H9 | 108.4° | 109.5° |
| C22 | C19 | C20 | 108.3° | 113.1° |
| C22 | C19 | C18 | 113.2° | 114.2° |
| C19 | C22 | H26 | 108.7° | 109.6° |
| C19 | C22 | H27 | 108.7° | 109.6° |
| C1 | C2 | N1 | 109.1° | 109.4° |
| C1 | C2 | C3 | 114.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C1 | C2 | H4 | 105.1° | 109.4° |
| C32 | C31 | H44 | 108.7° | 109.5° |
| C32 | C31 | H45 | 108.7° | 109.5° |
| C31 | C32 | H46 | 109.5° | 109.5° |
| C31 | C32 | H47 | 109.5° | 109.5° |
| C31 | C32 | H48 | 109.5° | 109.5° |
| C16 | N4 | C18 | 129.6° | 111.0° |
| N4 | C16 | C13 | 120.8° | 120.6° |
| N4 | C18 | C19 | 84.4° | 87.8° |
| N4 | C18 | H20 | 115.3° | 113.5° |
| N4 | C18 | H21 | 115.3° | 113.5° |
| C16 | C13 | C14 | 119.4° | 118.2° |
| C16 | C13 | O2 | 121.6° | 120.9° |
| C20 | C19 | C18 | 115.6° | 114.2° |
| C19 | C20 | H22 | 109.2° | 109.5° |
| C19 | C20 | H23 | 109.1° | 109.5° |
| C19 | C18 | H20 | 115.3° | 113.5° |
| C19 | C18 | H21 | 115.3° | 113.5° |
| N2 | C14 | C13 | 120.0° | 119.1° |
| N2 | C14 | H16 | 120.0° | 120.5° |
| N1 | C2 | C3 | 116.4° | 109.5° |
| C2 | N1 | C6 | 130.6° | 120.0° |
| N1 | C2 | H4 | 105.4° | 109.5° |
| C3 | C2 | H4 | 105.1° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| N1 | C6 | O1 | 118.3° | 120.0° |
| N1 | C6 | C7 | 125.3° | 120.0° |
| C14 | C13 | O2 | 119.0° | 120.9° |
| C13 | C14 | H16 | 120.0° | 120.4° |
| C13 | O2 | C12 | 122.5° | 118.0° |
| O1 | C6 | C7 | 115.4° | 120.0° |
| C6 | C7 | C12 | 120.6° | 120.2° |
| C6 | C7 | C8 | 122.0° | 120.2° |
| O2 | C12 | C7 | 120.5° | 120.1° |
| O2 | C12 | C11 | 116.9° | 120.1° |
| C12 | C7 | C8 | 117.2° | 119.6° |
| C7 | C12 | C11 | 122.6° | 119.8° |
| C7 | C8 | C9 | 118.6° | 119.9° |
| C7 | C8 | H13 | 120.7° | 120.0° |
| C12 | C11 | C10 | 119.7° | 120.1° |
| C12 | C11 | H15 | 120.1° | 119.9° |
| C8 | C9 | C10 | 124.3° | 120.2° |
| C8 | C9 | F1 | 119.1° | 119.9° |
| C9 | C8 | H13 | 120.7° | 120.1° |
| C11 | C10 | C9 | 117.6° | 120.4° |
| C11 | C10 | H14 | 121.2° | 119.7° |
| C10 | C11 | H15 | 120.2° | 120.0° |
| C10 | C9 | F1 | 116.7° | 119.9° |
| C9 | C10 | H14 | 121.2° | 119.8° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H10 | C5 | H12 | 109.5° | 109.5° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 112.8° |
| H20 | C18 | H21 | 109.5° | 112.8° |
| H22 | C20 | H23 | 109.5° | 109.6° |
| H24 | C21 | H25 | 109.5° | 109.5° |
| H26 | C22 | H27 | 109.5° | 109.6° |
| H28 | C23 | H29 | 109.5° | 109.5° |
| H31 | C24 | H32 | 109.5° | 109.5° |
| H34 | C26 | H35 | 109.4° | 109.6° |
| H36 | C27 | H37 | 109.5° | 109.4° |
| H38 | C28 | H39 | 109.5° | 109.4° |
| H40 | C29 | H41 | 109.5° | 109.5° |
| H44 | C31 | H45 | 109.5° | 109.5° |
| H46 | C32 | H47 | 109.4° | 109.5° |
| H46 | C32 | H48 | 109.5° | 109.5° |
| H47 | C32 | H48 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C28 | C25 | H38 | 120.2° | 120.0° |
| C29 | C28 | C25 | H39 | 120.2° | 120.1° |
| C28 | C29 | C30 | H40 | 120.2° | 120.0° |
| C28 | C29 | C30 | H41 | 120.2° | 120.0° |
| C29 | C28 | C25 | C24 | 178.7° | 179.9° |
| C29 | C28 | C25 | C26 | 54.8° | 59.9° |
| C28 | C29 | C30 | N6 | 178.2° | 180.0° |
| C28 | C29 | C30 | C27 | 56.1° | 59.9° |
| C29 | C28 | C25 | H33 | 61.9° | 60.0° |
| C29 | C28 | H38 | H39 | 119.2° | 120.1° |
| C28 | C29 | H40 | H41 | 119.4° | 119.9° |
| C28 | C29 | C30 | H42 | 63.6° | 60.0° |
| C25 | C28 | C29 | C30 | 56.2° | 60.0° |
| C28 | C25 | C24 | C26 | 125.6° | 120.0° |
| C28 | C25 | C24 | H33 | 116.8° | 120.0° |
| C28 | C25 | C24 | N5 | 177.5° | 61.2° |
| C28 | C25 | C26 | H33 | 116.8° | 120.0° |
| C28 | C25 | C26 | C27 | 53.1° | 59.9° |
| C28 | C25 | C24 | H31 | 61.8° | 178.8° |
| C28 | C25 | C24 | H32 | 56.8° | 58.8° |
| C28 | C25 | C26 | H34 | 173.6° | 179.9° |
| C28 | C25 | C26 | H35 | 67.4° | 60.0° |
| C25 | C28 | H38 | H39 | 119.2° | 119.9° |
| C25 | C28 | C29 | H40 | 176.4° | 180.0° |
| C25 | C28 | C29 | H41 | 64.0° | 60.0° |
| C29 | C30 | N6 | C27 | 123.6° | 120.1° |
| C29 | C30 | N6 | H42 | 117.7° | 120.0° |
| C29 | C30 | C27 | H42 | 119.7° | 120.0° |
| C29 | C30 | N6 | S1 | 125.8° | 145.0° |
| C29 | C30 | C27 | C26 | 53.9° | 59.9° |
| C29 | C30 | C27 | H36 | 174.2° | 60.1° |
| C29 | C30 | C27 | H37 | 66.4° | 180.0° |
| C30 | C29 | C28 | H38 | 176.4° | 60.0° |
| C30 | C29 | C28 | H39 | 64.0° | 180.0° |
| C30 | C29 | H40 | H41 | 119.5° | 120.0° |
| C29 | C30 | N6 | H43 | 3.9° | 35.0° |
| O3 | S1 | N6 | C30 | 43.0° | 178.9° |
| O3 | S1 | N6 | O4 | 127.3° | 127.9° |
| O3 | S1 | N6 | C31 | 116.5° | 116.1° |
| O3 | S1 | O4 | C31 | 127.7° | 131.6° |
| O3 | S1 | C31 | C32 | 28.0° | 68.4° |
| O3 | S1 | N6 | H43 | 79.0° | 1.1° |
| O3 | S1 | C31 | H44 | 148.5° | 171.6° |
| O3 | S1 | C31 | H45 | 92.4° | 51.6° |
| C25 | C24 | N5 | H31 | 120.7° | 120.0° |
| C25 | C24 | N5 | H32 | 120.7° | 120.0° |
| C24 | C25 | C26 | H33 | 117.6° | 120.0° |
| C25 | C24 | N5 | C23 | 174.2° | 65.9° |
| C25 | C24 | N5 | C21 | 63.9° | 169.6° |
| C24 | C25 | C26 | C27 | 178.8° | 180.0° |
| C25 | C24 | H31 | H32 | 117.8° | 120.1° |
| C24 | C25 | C26 | H34 | 60.8° | 60.0° |
| C24 | C25 | C26 | H35 | 58.3° | 60.0° |
| C24 | C25 | C28 | H38 | 58.5° | 59.9° |
| C24 | C25 | C28 | H39 | 61.0° | 60.0° |
| N5 | C24 | C25 | C26 | 51.9° | 178.8° |
| C24 | N5 | C23 | C21 | 121.0° | 124.2° |
| C24 | N5 | C23 | C22 | 173.6° | 172.1° |
| C24 | N5 | C21 | C20 | 173.9° | 172.1° |
| C24 | N5 | C21 | H24 | 65.6° | 67.9° |
| C24 | N5 | C21 | H25 | 53.5° | 52.1° |
| C24 | N5 | C23 | H28 | 53.2° | 52.2° |
| C24 | N5 | C23 | H29 | 66.1° | 67.9° |
| N5 | C24 | H31 | H32 | 117.8° | 120.0° |
| N5 | C24 | C25 | H33 | 65.7° | 58.8° |
| C25 | C26 | C27 | C30 | 52.3° | 59.9° |
| C25 | C26 | C27 | H34 | 120.5° | 120.0° |
| C25 | C26 | C27 | H35 | 120.5° | 119.9° |
| C26 | C25 | C24 | H31 | 172.6° | 58.8° |
| C26 | C25 | C24 | H32 | 68.8° | 61.2° |
| C25 | C26 | H34 | H35 | 118.6° | 120.0° |
| C25 | C26 | C27 | H36 | 172.6° | 60.0° |
| C25 | C26 | C27 | H37 | 68.0° | 180.0° |
| C26 | C25 | C28 | H38 | 175.1° | 60.1° |
| C26 | C25 | C28 | H39 | 65.4° | 180.0° |
| N6 | C30 | C27 | H42 | 119.1° | 119.9° |
| C30 | N6 | S1 | H43 | 122.0° | 180.0° |
| C30 | N6 | S1 | O4 | 170.3° | 51.0° |
| C30 | N6 | S1 | C31 | 73.5° | 65.0° |
| N6 | C30 | C27 | C26 | 175.1° | 180.0° |
| N6 | C30 | C27 | H36 | 64.6° | 60.0° |
| N6 | C30 | C27 | H37 | 54.9° | 59.9° |
| N6 | C30 | C29 | H40 | 61.6° | 60.0° |
| N6 | C30 | C29 | H41 | 58.1° | 60.0° |
| C27 | C30 | N6 | S1 | 110.6° | 95.0° |
| C30 | C27 | C26 | H36 | 120.3° | 120.0° |
| C30 | C27 | C26 | H37 | 120.3° | 120.1° |
| C30 | C27 | C26 | H34 | 172.8° | 179.9° |
| C30 | C27 | C26 | H35 | 68.2° | 60.0° |
| C30 | C27 | H36 | H37 | 119.2° | 120.0° |
| C27 | C30 | C29 | H40 | 176.3° | 180.0° |
| C27 | C30 | C29 | H41 | 64.1° | 60.0° |
| C27 | C30 | N6 | H43 | 127.4° | 85.1° |
| N6 | S1 | O4 | C31 | 113.9° | 111.7° |
| N6 | S1 | C31 | C32 | 140.8° | 180.0° |
| S1 | N6 | C30 | H42 | 8.1° | 25.0° |
| N6 | S1 | C31 | H44 | 98.7° | 60.0° |
| N6 | S1 | C31 | H45 | 20.3° | 60.0° |
| O4 | S1 | C31 | C32 | 104.5° | 68.4° |
| O4 | S1 | N6 | H43 | 48.4° | 129.0° |
| O4 | S1 | C31 | H44 | 16.0° | 51.6° |
| O4 | S1 | C31 | H45 | 135.1° | 171.6° |
| S1 | C31 | C32 | H44 | 120.5° | 120.0° |
| S1 | C31 | C32 | H45 | 120.5° | 119.9° |
| C31 | S1 | N6 | H43 | 164.5° | 115.0° |
| S1 | C31 | H44 | H45 | 118.6° | 120.0° |
| S1 | C31 | C32 | H46 | 180.0° | 60.0° |
| S1 | C31 | C32 | H47 | 60.0° | 60.0° |
| S1 | C31 | C32 | H48 | 60.0° | 180.0° |
| N5 | C23 | C22 | H28 | 120.3° | 119.9° |
| N5 | C23 | C22 | H29 | 120.3° | 120.0° |
| C23 | N5 | C21 | C20 | 54.2° | 63.7° |
| N5 | C23 | C22 | C19 | 55.3° | 56.6° |
| C23 | N5 | C21 | H24 | 174.6° | 56.3° |
| C23 | N5 | C21 | H25 | 66.2° | 176.4° |
| N5 | C23 | C22 | H26 | 175.8° | 63.2° |
| N5 | C23 | C22 | H27 | 65.1° | 176.5° |
| N5 | C23 | H28 | H29 | 119.0° | 120.1° |
| C23 | N5 | C24 | H31 | 65.0° | 54.1° |
| C23 | N5 | C24 | H32 | 53.6° | 174.1° |
| C22 | C23 | N5 | C21 | 52.6° | 63.6° |
| C23 | C22 | C19 | C17 | 71.9° | 79.3° |
| C23 | C22 | C19 | H26 | 120.4° | 119.8° |
| C23 | C22 | C19 | H27 | 120.4° | 119.9° |
| C23 | C22 | C19 | C20 | 56.9° | 53.5° |
| C23 | C22 | C19 | C18 | 173.5° | 173.8° |
| C23 | C22 | H26 | H27 | 118.6° | 120.3° |
| C22 | C23 | H28 | H29 | 119.0° | 120.0° |
| N5 | C21 | C20 | H24 | 120.4° | 120.0° |
| N5 | C21 | C20 | H25 | 120.4° | 120.0° |
| N5 | C21 | C20 | C19 | 57.3° | 56.6° |
| N5 | C21 | C20 | H22 | 62.9° | 176.5° |
| N5 | C21 | C20 | H23 | 177.5° | 63.2° |
| N5 | C21 | H24 | H25 | 118.7° | 120.0° |
| C21 | N5 | C23 | H28 | 67.7° | 176.4° |
| C21 | N5 | C23 | H29 | 172.9° | 56.3° |
| C21 | N5 | C24 | H31 | 56.8° | 70.4° |
| C21 | N5 | C24 | H32 | 175.4° | 49.6° |
| N4 | C17 | C19 | H18 | 115.4° | 114.8° |
| N4 | C17 | C19 | H19 | 115.4° | 114.7° |
| C17 | N4 | C16 | N3 | 2.3° | 96.1° |
| N4 | C17 | C19 | C22 | 118.6° | 88.2° |
| C17 | N4 | C16 | C18 | 170.7° | 96.1° |
| C17 | N4 | C16 | C13 | 172.4° | 83.3° |
| N4 | C17 | C19 | C20 | 115.6° | 139.5° |
| N4 | C17 | C19 | C18 | 2.8° | 25.6° |
| N4 | C17 | H18 | H19 | 132.0° | 130.9° |
| C17 | N4 | C18 | H20 | 118.5° | 88.2° |
| C17 | N4 | C18 | H21 | 112.3° | 141.3° |
| C17 | C19 | C20 | C21 | 71.8° | 79.2° |
| C17 | C19 | C22 | C20 | 128.8° | 132.7° |
| C17 | C19 | C22 | C18 | 101.5° | 94.5° |
| C19 | C17 | N4 | C16 | 169.6° | 138.3° |
| C17 | C19 | C20 | C18 | 102.6° | 94.5° |
| C19 | C17 | H18 | H19 | 132.0° | 130.9° |
| C17 | C19 | C18 | H20 | 118.2° | 89.1° |
| C17 | C19 | C18 | H21 | 112.6° | 140.4° |
| C17 | C19 | C20 | H22 | 168.0° | 40.6° |
| C17 | C19 | C20 | H23 | 48.4° | 160.8° |
| C17 | C19 | C22 | H26 | 48.5° | 161.0° |
| C17 | C19 | C22 | H27 | 167.6° | 40.7° |
| N3 | C15 | N2 | H17 | 180.0° | 179.9° |
| C15 | N3 | C16 | N4 | 177.6° | 180.0° |
| C15 | N3 | C16 | C13 | 2.8° | 0.6° |
| N3 | C15 | N2 | C14 | 5.5° | 0.0° |
| C16 | N3 | C15 | N2 | 5.3° | 0.3° |
| N3 | C16 | N4 | C13 | 174.7° | 179.4° |
| N3 | C16 | N4 | C18 | 173.0° | 0.0° |
| N3 | C16 | C13 | C14 | 1.0° | 0.6° |
| N3 | C16 | C13 | O2 | 179.8° | 179.7° |
| C16 | N3 | C15 | H17 | 174.7° | 179.7° |
| C15 | N2 | C14 | C13 | 3.3° | 0.1° |
| C15 | N2 | C14 | H16 | 176.7° | 180.0° |
| C27 | C26 | C25 | H33 | 63.7° | 60.0° |
| C27 | C26 | H34 | H35 | 118.6° | 120.0° |
| C26 | C27 | H36 | H37 | 119.2° | 120.0° |
| C26 | C27 | C30 | H42 | 65.8° | 60.0° |
| C21 | C20 | C19 | C22 | 57.3° | 53.5° |
| C21 | C20 | C19 | H22 | 120.2° | 119.9° |
| C21 | C20 | C19 | H23 | 120.2° | 119.9° |
| C21 | C20 | C19 | C18 | 174.5° | 173.7° |
| C21 | C20 | H22 | H23 | 119.4° | 120.3° |
| C20 | C21 | H24 | H25 | 118.8° | 120.1° |
| C5 | C4 | N1 | H8 | 120.7° | 120.1° |
| C5 | C4 | N1 | H9 | 120.6° | 120.0° |
| C5 | C4 | N1 | C2 | 111.9° | 95.6° |
| C5 | C4 | N1 | C6 | 72.6° | 84.5° |
| C5 | C4 | H8 | H9 | 118.0° | 120.0° |
| C4 | C5 | H10 | H11 | 120.0° | 120.0° |
| C4 | C5 | H10 | H12 | 120.1° | 120.0° |
| C4 | C5 | H11 | H12 | 120.0° | 120.0° |
| C4 | N1 | C2 | C1 | 66.5° | 60.0° |
| C4 | N1 | C2 | C6 | 174.9° | 180.0° |
| C4 | N1 | C2 | C3 | 162.0° | 60.0° |
| C4 | N1 | C6 | O1 | 37.4° | 6.2° |
| C4 | N1 | C6 | C7 | 130.6° | 173.7° |
| C4 | N1 | C2 | H4 | 46.0° | 180.0° |
| N1 | C4 | H8 | H9 | 118.0° | 120.0° |
| N1 | C4 | C5 | H10 | 180.0° | 60.0° |
| N1 | C4 | C5 | H11 | 60.0° | 60.0° |
| N1 | C4 | C5 | H12 | 60.0° | 180.0° |
| C22 | C19 | C18 | N4 | 119.8° | 88.2° |
| C22 | C19 | C20 | C18 | 128.3° | 132.8° |
| C22 | C19 | C17 | H18 | 3.2° | 26.5° |
| C22 | C19 | C17 | H19 | 126.0° | 157.0° |
| C22 | C19 | C18 | H20 | 124.8° | 157.1° |
| C22 | C19 | C18 | H21 | 4.5° | 26.5° |
| C22 | C19 | C20 | H22 | 63.0° | 173.3° |
| C22 | C19 | C20 | H23 | 177.4° | 66.4° |
| C19 | C22 | H26 | H27 | 118.7° | 120.3° |
| C19 | C22 | C23 | H28 | 65.0° | 176.6° |
| C19 | C22 | C23 | H29 | 175.6° | 63.4° |
| C1 | C2 | N1 | C3 | 131.5° | 120.0° |
| C1 | C2 | N1 | H4 | 112.5° | 120.0° |
| C1 | C2 | C3 | H4 | 114.9° | 120.0° |
| C1 | C2 | N1 | C6 | 108.4° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C32 | C31 | H44 | H45 | 118.5° | 120.1° |
| C31 | C32 | H46 | H47 | 120.0° | 120.0° |
| C31 | C32 | H46 | H48 | 120.0° | 120.0° |
| C31 | C32 | H47 | H48 | 120.0° | 120.0° |
| C16 | N4 | C18 | C19 | 169.5° | 138.3° |
| N4 | C16 | C13 | C14 | 175.7° | 180.0° |
| N4 | C16 | C13 | O2 | 5.5° | 0.3° |
| C16 | N4 | C17 | H18 | 75.0° | 107.0° |
| C16 | N4 | C17 | H19 | 54.2° | 23.5° |
| C16 | N4 | C18 | H20 | 54.1° | 23.6° |
| C16 | N4 | C18 | H21 | 75.1° | 107.0° |
| C18 | N4 | C16 | C13 | 1.8° | 179.4° |
| N4 | C18 | C19 | C20 | 114.3° | 139.5° |
| N4 | C18 | C19 | H20 | 115.4° | 114.7° |
| N4 | C18 | C19 | H21 | 115.4° | 114.7° |
| C18 | N4 | C17 | H18 | 112.3° | 141.3° |
| C18 | N4 | C17 | H19 | 118.5° | 88.2° |
| N4 | C18 | H20 | H21 | 132.0° | 130.9° |
| C16 | C13 | C14 | N2 | 1.2° | 0.3° |
| C16 | C13 | C14 | O2 | 178.8° | 179.7° |
| C16 | C13 | O2 | C12 | 152.8° | 87.7° |
| C16 | C13 | C14 | H16 | 178.8° | 179.7° |
| C20 | C19 | C17 | H18 | 129.0° | 105.7° |
| C20 | C19 | C17 | H19 | 0.2° | 24.8° |
| C20 | C19 | C18 | H20 | 1.1° | 24.8° |
| C20 | C19 | C18 | H21 | 130.3° | 105.8° |
| C19 | C20 | H22 | H23 | 119.4° | 120.2° |
| C19 | C20 | C21 | H24 | 177.7° | 63.3° |
| C19 | C20 | C21 | H25 | 63.1° | 176.6° |
| C20 | C19 | C22 | H26 | 177.3° | 66.3° |
| C20 | C19 | C22 | H27 | 63.6° | 173.4° |
| C18 | C19 | C17 | H18 | 112.6° | 140.4° |
| C18 | C19 | C17 | H19 | 118.2° | 89.1° |
| C19 | C18 | H20 | H21 | 132.1° | 130.9° |
| C18 | C19 | C20 | H22 | 65.3° | 53.9° |
| C18 | C19 | C20 | H23 | 54.3° | 66.3° |
| C18 | C19 | C22 | H26 | 53.0° | 66.5° |
| C18 | C19 | C22 | H27 | 66.1° | 53.8° |
| N2 | C14 | C13 | H16 | 180.0° | 180.0° |
| N2 | C14 | C13 | O2 | 180.0° | 180.0° |
| C14 | N2 | C15 | H17 | 174.4° | 180.0° |
| N1 | C2 | C3 | H4 | 116.2° | 120.1° |
| C2 | N1 | C6 | O1 | 148.2° | 173.8° |
| C2 | N1 | C6 | C7 | 43.9° | 6.3° |
| N1 | C2 | C1 | H1 | 180.0° | 60.0° |
| N1 | C2 | C1 | H2 | 60.0° | 60.1° |
| N1 | C2 | C1 | H3 | 60.0° | 180.0° |
| N1 | C2 | C3 | H5 | 51.1° | 60.0° |
| N1 | C2 | C3 | H6 | 68.9° | 60.0° |
| N1 | C2 | C3 | H7 | 171.1° | 180.0° |
| C2 | N1 | C4 | H8 | 127.5° | 144.4° |
| C2 | N1 | C4 | H9 | 8.8° | 24.5° |
| C3 | C2 | N1 | C6 | 23.1° | 120.0° |
| C3 | C2 | C1 | H1 | 47.5° | 180.0° |
| C3 | C2 | C1 | H2 | 72.5° | 59.9° |
| C3 | C2 | C1 | H3 | 167.5° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 119.9° |
| N1 | C6 | O1 | C7 | 169.1° | 179.9° |
| N1 | C6 | C7 | C12 | 87.1° | 125.6° |
| N1 | C6 | C7 | C8 | 97.4° | 54.1° |
| C6 | N1 | C2 | H4 | 139.1° | 0.1° |
| C6 | N1 | C4 | H8 | 48.1° | 35.6° |
| C6 | N1 | C4 | H9 | 166.8° | 155.5° |
| C14 | C13 | O2 | C12 | 26.0° | 92.0° |
| C13 | O2 | C12 | C7 | 89.5° | 174.6° |
| C13 | O2 | C12 | C11 | 94.2° | 5.1° |
| O2 | C13 | C14 | H16 | 0.1° | 0.0° |
| O1 | C6 | C7 | C12 | 81.2° | 54.5° |
| O1 | C6 | C7 | C8 | 94.3° | 125.8° |
| C6 | C7 | C12 | O2 | 1.7° | 0.0° |
| C6 | C7 | C12 | C8 | 175.7° | 179.8° |
| C6 | C7 | C12 | C11 | 174.3° | 179.7° |
| C6 | C7 | C8 | C9 | 175.8° | 180.0° |
| C6 | C7 | C8 | H13 | 4.2° | 0.0° |
| O2 | C12 | C7 | C11 | 176.1° | 179.7° |
| O2 | C12 | C7 | C8 | 177.4° | 179.8° |
| O2 | C12 | C11 | C10 | 177.8° | 179.7° |
| O2 | C12 | C11 | H15 | 2.2° | 0.1° |
| C12 | C7 | C8 | C9 | 0.1° | 0.2° |
| C7 | C12 | C11 | C10 | 1.6° | 0.5° |
| C12 | C7 | C8 | H13 | 179.9° | 179.8° |
| C7 | C12 | C11 | H15 | 178.5° | 179.7° |
| C8 | C7 | C12 | C11 | 1.4° | 0.5° |
| C7 | C8 | C9 | H13 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.5° | 0.0° |
| C7 | C8 | C9 | F1 | 179.0° | 180.0° |
| C12 | C11 | C10 | H15 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 0.2° | 0.3° |
| C12 | C11 | C10 | H14 | 179.8° | 179.7° |
| C8 | C9 | C10 | C11 | 1.4° | 0.0° |
| C8 | C9 | C10 | F1 | 179.5° | 180.0° |
| C8 | C9 | C10 | H14 | 178.6° | 180.0° |
| C11 | C10 | C9 | H14 | 180.0° | 180.0° |
| C11 | C10 | C9 | F1 | 179.1° | 180.0° |
| C10 | C9 | C8 | H13 | 178.5° | 180.0° |
| C9 | C10 | C11 | H15 | 179.8° | 179.9° |
| F1 | C9 | C8 | H13 | 1.0° | 0.1° |
| F1 | C9 | C10 | H14 | 0.9° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 67.3° | 60.0° |
| H2 | C1 | C2 | H4 | 172.7° | 179.9° |
| H3 | C1 | C2 | H4 | 52.7° | 60.0° |
| H4 | C2 | C3 | H5 | 65.1° | 179.9° |
| H4 | C2 | C3 | H6 | 174.8° | 60.0° |
| H4 | C2 | C3 | H7 | 54.9° | 59.9° |
| H5 | C3 | H6 | H7 | 120.0° | 120.1° |
| H8 | C4 | C5 | H10 | 59.3° | 180.0° |
| H8 | C4 | C5 | H11 | 60.7° | 60.0° |
| H8 | C4 | C5 | H12 | 179.4° | 60.0° |
| H9 | C4 | C5 | H10 | 59.4° | 60.0° |
| H9 | C4 | C5 | H11 | 179.4° | 179.9° |
| H9 | C4 | C5 | H12 | 60.7° | 60.0° |
| H10 | C5 | H11 | H12 | 120.0° | 120.0° |
| H14 | C10 | C11 | H15 | 0.2° | 0.1° |
| H22 | C20 | C21 | H24 | 57.5° | 56.5° |
| H22 | C20 | C21 | H25 | 176.7° | 63.6° |
| H23 | C20 | C21 | H24 | 62.1° | 176.8° |
| H23 | C20 | C21 | H25 | 57.1° | 56.8° |
| H26 | C22 | C23 | H28 | 55.4° | 56.7° |
| H26 | C22 | C23 | H29 | 63.9° | 176.8° |
| H27 | C22 | C23 | H28 | 174.5° | 63.5° |
| H27 | C22 | C23 | H29 | 55.2° | 56.5° |
| H31 | C24 | C25 | H33 | 55.1° | 61.1° |
| H32 | C24 | C25 | H33 | 173.6° | 178.8° |
| H33 | C25 | C26 | H34 | 56.8° | 60.0° |
| H33 | C25 | C26 | H35 | 175.9° | 180.0° |
| H33 | C25 | C28 | H38 | 58.3° | 180.0° |
| H33 | C25 | C28 | H39 | 177.9° | 60.1° |
| H34 | C26 | C27 | H36 | 66.9° | 59.9° |
| H34 | C26 | C27 | H37 | 52.5° | 60.0° |
| H35 | C26 | C27 | H36 | 52.1° | 180.0° |
| H35 | C26 | C27 | H37 | 171.6° | 60.1° |
| H36 | C27 | C30 | H42 | 54.5° | 180.0° |
| H37 | C27 | C30 | H42 | 174.0° | 60.0° |
| H38 | C28 | C29 | H40 | 63.4° | 60.0° |
| H38 | C28 | C29 | H41 | 56.2° | 180.0° |
| H39 | C28 | C29 | H40 | 56.2° | 60.0° |
| H39 | C28 | C29 | H41 | 175.7° | 60.0° |
| H40 | C29 | C30 | H42 | 56.5° | 60.0° |
| H41 | C29 | C30 | H42 | 176.2° | 180.0° |
| H42 | C30 | N6 | H43 | 113.9° | 155.0° |
| H44 | C31 | C32 | H46 | 59.5° | 180.0° |
| H44 | C31 | C32 | H47 | 179.5° | 59.9° |
| H44 | C31 | C32 | H48 | 60.5° | 60.1° |
| H45 | C31 | C32 | H46 | 59.5° | 60.0° |
| H45 | C31 | C32 | H47 | 60.4° | 180.0° |
| H45 | C31 | C32 | H48 | 179.6° | 60.0° |
| H46 | C32 | H47 | H48 | 120.0° | 120.0° |
