A1JIY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | O2 | sing | 1.43Å | 1.43Å | |
| C5 | O3 | sing | 1.43Å | 1.44Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | N2 | sing | 1.29Å | 1.32Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.31Å | Aromatic |
| C7 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.48Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | F1 | sing | 1.35Å | 1.38Å | |
| C8 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | F2 | sing | 1.35Å | 1.39Å | |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | F3 | sing | 1.35Å | 1.38Å | |
| C7 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | S1 | sing | 1.81Å | 1.77Å | |
| C16 | S1 | sing | 1.81Å | 1.77Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C17 | C20 | sing | 1.53Å | 1.56Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | F4 | sing | 1.40Å | 1.32Å | |
| C22 | F5 | sing | 1.40Å | 1.31Å | |
| C17 | O5 | sing | 1.43Å | 1.45Å | |
| C16 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | N4 | sing | 1.32Å | 1.36Å | Aromatic |
| C24 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.49Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C15 | O3 | sing | 1.43Å | 1.45Å | |
| C22 | C19 | sing | 1.53Å | 1.54Å | |
| C27 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C28 | sing | 1.53Å | 1.54Å | |
| C14 | N1 | sing | 1.35Å | 1.33Å | Aromatic |
| C13 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.08Å | 1.08Å | |
| C26 | H28 | sing | 1.08Å | 1.08Å | |
| C28 | H29 | sing | 1.09Å | 1.10Å | |
| 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 | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| O5 | H25 | sing | 0.97Å | 0.95Å | |
| C25 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| C29 | H31 | sing | 1.09Å | 1.10Å | |
| C30 | H32 | sing | 1.09Å | 1.10Å | |
| C30 | H33 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 116.9° | 114.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| O1 | C2 | C3 | 107.5° | 109.5° |
| O1 | C2 | C15 | 109.5° | 109.5° |
| O1 | C2 | H4 | 110.9° | 109.6° |
| C2 | C3 | C4 | 110.6° | 109.0° |
| C2 | C3 | N1 | 111.6° | 109.5° |
| C3 | C2 | C15 | 110.0° | 109.2° |
| C3 | C2 | H4 | 109.7° | 109.5° |
| C2 | C3 | H5 | 108.0° | 109.5° |
| C3 | C4 | C5 | 109.5° | 109.2° |
| C3 | C4 | O4 | 109.8° | 109.5° |
| C4 | C3 | N1 | 110.4° | 109.6° |
| C3 | C4 | H6 | 108.8° | 109.6° |
| C4 | C3 | H5 | 107.8° | 109.5° |
| C4 | C5 | C6 | 110.3° | 109.5° |
| C4 | C5 | O3 | 110.1° | 109.4° |
| C5 | C4 | O4 | 109.7° | 109.5° |
| C5 | C4 | H6 | 108.9° | 109.5° |
| C4 | C5 | H7 | 108.5° | 109.5° |
| C5 | C6 | O2 | 109.1° | 109.5° |
| C6 | C5 | O3 | 109.7° | 109.5° |
| C6 | C5 | H7 | 108.4° | 109.5° |
| C5 | C6 | H8 | 109.6° | 109.5° |
| C5 | C6 | H9 | 109.6° | 109.5° |
| O2 | C6 | H8 | 109.6° | 109.5° |
| O2 | C6 | H9 | 109.6° | 109.5° |
| C6 | O2 | H10 | 109.5° | 114.0° |
| C5 | O3 | C15 | 112.5° | 114.1° |
| O3 | C5 | H7 | 109.7° | 109.4° |
| O4 | C4 | H6 | 110.1° | 109.5° |
| C4 | O4 | H11 | 109.5° | 114.0° |
| C3 | N1 | N2 | 115.5° | 125.7° |
| C3 | N1 | C14 | 131.8° | 125.8° |
| N1 | C3 | H5 | 108.3° | 109.6° |
| N1 | N2 | N3 | 106.5° | 110.5° |
| N2 | N1 | C14 | 112.1° | 108.5° |
| N2 | N3 | C7 | 109.3° | 108.7° |
| N3 | C7 | C8 | 125.7° | 126.9° |
| N3 | C7 | C14 | 107.6° | 106.2° |
| C7 | C8 | C9 | 119.3° | 120.1° |
| C7 | C8 | C11 | 119.1° | 120.1° |
| C8 | C7 | C14 | 126.8° | 126.9° |
| C8 | C9 | C10 | 118.3° | 119.9° |
| C9 | C8 | C11 | 121.6° | 119.9° |
| C8 | C9 | H12 | 120.9° | 120.0° |
| C9 | C10 | F1 | 120.0° | 119.9° |
| C9 | C10 | C13 | 121.0° | 120.1° |
| C10 | C9 | H12 | 120.8° | 120.1° |
| F1 | C10 | C13 | 119.0° | 120.0° |
| C8 | C11 | C12 | 118.6° | 119.9° |
| C8 | C11 | H13 | 120.7° | 120.1° |
| C11 | C12 | F2 | 121.3° | 119.9° |
| C11 | C12 | C13 | 120.0° | 120.1° |
| C12 | C11 | H13 | 120.7° | 120.0° |
| F2 | C12 | C13 | 118.6° | 120.0° |
| C12 | C13 | F3 | 119.8° | 119.9° |
| C12 | C13 | C10 | 120.5° | 120.2° |
| F3 | C13 | C10 | 119.7° | 119.9° |
| C7 | C14 | N1 | 104.3° | 106.1° |
| C7 | C14 | H14 | 127.9° | 126.9° |
| C2 | C15 | S1 | 109.5° | 109.5° |
| C2 | C15 | O3 | 109.8° | 109.4° |
| C2 | C15 | H15 | 110.7° | 109.5° |
| C15 | C2 | H4 | 109.3° | 109.6° |
| C15 | S1 | C16 | 101.1° | 103.0° |
| S1 | C15 | O3 | 106.7° | 109.5° |
| S1 | C15 | H15 | 107.9° | 109.5° |
| S1 | C16 | C17 | 112.8° | 109.5° |
| S1 | C16 | C23 | 111.9° | 109.5° |
| S1 | C16 | H16 | 105.1° | 109.5° |
| C16 | C17 | C18 | 110.6° | 109.5° |
| C16 | C17 | C20 | 112.5° | 109.5° |
| C16 | C17 | O5 | 107.6° | 109.5° |
| C17 | C16 | C23 | 111.5° | 109.5° |
| C17 | C16 | H16 | 107.4° | 109.4° |
| C17 | C18 | C19 | 112.3° | 109.5° |
| C18 | C17 | C20 | 110.9° | 109.5° |
| C18 | C17 | O5 | 107.3° | 109.4° |
| C17 | C18 | H17 | 108.8° | 109.5° |
| C17 | C18 | H18 | 108.8° | 109.5° |
| C18 | C19 | C22 | 111.3° | 109.4° |
| C19 | C18 | H17 | 108.8° | 109.5° |
| C19 | C18 | H18 | 108.7° | 109.5° |
| C18 | C19 | H19 | 109.0° | 109.5° |
| C18 | C19 | H20 | 109.0° | 109.4° |
| C17 | C20 | C21 | 111.1° | 109.5° |
| C20 | C17 | O5 | 107.7° | 109.5° |
| C17 | C20 | H21 | 109.0° | 109.4° |
| C17 | C20 | H22 | 109.0° | 109.4° |
| C20 | C21 | C22 | 111.1° | 109.5° |
| C21 | C20 | H21 | 109.1° | 109.5° |
| C21 | C20 | H22 | 109.1° | 109.5° |
| C20 | C21 | H23 | 109.1° | 109.5° |
| C20 | C21 | H24 | 109.1° | 109.5° |
| C21 | C22 | F4 | 109.5° | 109.5° |
| C21 | C22 | F5 | 108.9° | 109.5° |
| C21 | C22 | C19 | 111.9° | 109.5° |
| C22 | C21 | H23 | 109.0° | 109.4° |
| C22 | C21 | H24 | 109.0° | 109.4° |
| F4 | C22 | F5 | 107.6° | 109.4° |
| F4 | C22 | C19 | 110.0° | 109.5° |
| F5 | C22 | C19 | 108.9° | 109.5° |
| C17 | O5 | H25 | 109.5° | 114.0° |
| C16 | C23 | N4 | 119.4° | 119.6° |
| C16 | C23 | C27 | 121.3° | 119.6° |
| C23 | C16 | H16 | 107.8° | 109.5° |
| C23 | N4 | C24 | 121.4° | 121.7° |
| N4 | C23 | C27 | 119.4° | 120.8° |
| N4 | C24 | C25 | 120.9° | 120.8° |
| N4 | C24 | H26 | 119.6° | 119.7° |
| C24 | C25 | C26 | 118.9° | 119.2° |
| C25 | C24 | H26 | 119.5° | 119.6° |
| C24 | C25 | H27 | 120.5° | 120.4° |
| C25 | C26 | C27 | 119.8° | 118.4° |
| C25 | C26 | H28 | 120.1° | 120.8° |
| C26 | C25 | H27 | 120.5° | 120.4° |
| C26 | C27 | C28 | 120.6° | 120.5° |
| C26 | C27 | C23 | 119.3° | 119.1° |
| C27 | C26 | H28 | 120.1° | 120.8° |
| C27 | C28 | C29 | 112.2° | 117.5° |
| C28 | C27 | C23 | 119.9° | 120.4° |
| C27 | C28 | C30 | 113.2° | 117.5° |
| C27 | C28 | H29 | 119.8° | 115.6° |
| C28 | C29 | C30 | 60.4° | 60.0° |
| C29 | C28 | C30 | 59.8° | 60.0° |
| C29 | C28 | H29 | 119.0° | 117.5° |
| C28 | C29 | H30 | 119.9° | 117.5° |
| C28 | C29 | H31 | 119.9° | 117.5° |
| C29 | C30 | C28 | 59.8° | 60.0° |
| C30 | C29 | H30 | 119.9° | 117.5° |
| C30 | C29 | H31 | 119.9° | 117.5° |
| C29 | C30 | H32 | 120.0° | 117.5° |
| C29 | C30 | H33 | 120.0° | 117.5° |
| O3 | C15 | H15 | 112.1° | 109.4° |
| C22 | C19 | H19 | 109.0° | 109.5° |
| C22 | C19 | H20 | 109.0° | 109.5° |
| C30 | C28 | H29 | 118.8° | 117.5° |
| C28 | C30 | H32 | 120.0° | 117.5° |
| C28 | C30 | H33 | 120.0° | 117.5° |
| N1 | C14 | H14 | 127.8° | 127.0° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H21 | C20 | H22 | 109.5° | 109.5° |
| H23 | C21 | H24 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.5° |
| H30 | C29 | H31 | 109.5° | 115.5° |
| H32 | C30 | H33 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 115.6° | 150.0° |
| C1 | O1 | C2 | C15 | 125.0° | 90.3° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 119.9° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | O1 | C2 | H4 | 4.3° | 29.9° |
| O1 | C2 | C3 | C15 | 119.1° | 119.9° |
| O1 | C2 | C3 | H4 | 120.7° | 120.1° |
| O1 | C2 | C3 | C4 | 173.4° | 176.9° |
| O1 | C2 | C3 | N1 | 63.2° | 63.2° |
| O1 | C2 | C15 | H4 | 121.6° | 120.2° |
| O1 | C2 | C15 | S1 | 69.4° | 62.5° |
| O1 | C2 | C15 | O3 | 173.8° | 177.5° |
| O1 | C2 | C15 | H15 | 49.5° | 57.5° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | C3 | H5 | 55.7° | 57.0° |
| C2 | C3 | C4 | N1 | 124.0° | 119.9° |
| C2 | C3 | C4 | H5 | 117.9° | 119.8° |
| C2 | C3 | C4 | C5 | 55.2° | 57.0° |
| C2 | C3 | C4 | O4 | 65.4° | 63.0° |
| C2 | C3 | N1 | H5 | 118.7° | 120.2° |
| C2 | C3 | N1 | N2 | 127.4° | 95.0° |
| C3 | C2 | C15 | H4 | 120.5° | 119.9° |
| C3 | C2 | C15 | S1 | 172.7° | 177.6° |
| C3 | C2 | C15 | O3 | 55.9° | 57.6° |
| C2 | C3 | N1 | C14 | 62.1° | 84.8° |
| C2 | C3 | C4 | H6 | 174.0° | 176.9° |
| C3 | C2 | C15 | H15 | 68.4° | 62.4° |
| C3 | C4 | C5 | O4 | 120.6° | 119.9° |
| C3 | C4 | C5 | H6 | 118.8° | 120.0° |
| C3 | C4 | C5 | C6 | 179.0° | 177.6° |
| C3 | C4 | C5 | O3 | 57.7° | 57.6° |
| C3 | C4 | O4 | H6 | 119.8° | 120.2° |
| C4 | C3 | N1 | H5 | 117.8° | 120.2° |
| C4 | C3 | N1 | N2 | 109.2° | 145.4° |
| C4 | C3 | C2 | C15 | 54.3° | 57.0° |
| C4 | C3 | N1 | C14 | 61.4° | 34.8° |
| C3 | C4 | C5 | H7 | 62.4° | 62.4° |
| C4 | C3 | C2 | H4 | 65.9° | 63.0° |
| C3 | C4 | O4 | H11 | 180.0° | 179.7° |
| C4 | C5 | C6 | O3 | 121.5° | 120.0° |
| C4 | C5 | C6 | H7 | 118.8° | 120.1° |
| C4 | C5 | C6 | O2 | 179.5° | 175.0° |
| C4 | C5 | O3 | H7 | 119.4° | 120.0° |
| C5 | C4 | O4 | H6 | 119.8° | 120.1° |
| C5 | C4 | C3 | N1 | 179.2° | 176.8° |
| C4 | C5 | O3 | C15 | 61.7° | 61.1° |
| C4 | C5 | C6 | H8 | 60.5° | 55.0° |
| C4 | C5 | C6 | H9 | 59.6° | 65.0° |
| C5 | C4 | C3 | H5 | 62.7° | 62.9° |
| C5 | C4 | O4 | H11 | 59.6° | 60.0° |
| C5 | C6 | O2 | H8 | 119.9° | 120.0° |
| C5 | C6 | O2 | H9 | 119.9° | 120.1° |
| C6 | C5 | O3 | H7 | 119.0° | 120.0° |
| C6 | C5 | C4 | O4 | 58.3° | 57.7° |
| C6 | C5 | O3 | C15 | 176.7° | 178.9° |
| C6 | C5 | C4 | H6 | 62.2° | 62.4° |
| C5 | C6 | H8 | H9 | 120.2° | 120.0° |
| C5 | C6 | O2 | H10 | 180.0° | 180.0° |
| O2 | C6 | C5 | O3 | 58.0° | 65.0° |
| O2 | C6 | C5 | H7 | 61.7° | 54.9° |
| O2 | C6 | H8 | H9 | 120.2° | 119.9° |
| O3 | C5 | C4 | O4 | 62.9° | 62.3° |
| C5 | O3 | C15 | C2 | 60.3° | 61.1° |
| C5 | O3 | C15 | S1 | 178.9° | 178.9° |
| O3 | C5 | C4 | H6 | 176.5° | 177.6° |
| O3 | C5 | C6 | H8 | 178.0° | 174.9° |
| O3 | C5 | C6 | H9 | 61.9° | 55.0° |
| C5 | O3 | C15 | H15 | 63.2° | 58.9° |
| O4 | C4 | C3 | N1 | 58.6° | 56.9° |
| O4 | C4 | C5 | H7 | 177.0° | 177.7° |
| O4 | C4 | C3 | H5 | 176.7° | 177.2° |
| C3 | N1 | N2 | C14 | 172.4° | 179.8° |
| C3 | N1 | N2 | N3 | 177.5° | 180.0° |
| C3 | N1 | C14 | C7 | 175.3° | 179.7° |
| N1 | C3 | C2 | C15 | 177.7° | 176.8° |
| N1 | C3 | C4 | H6 | 61.9° | 63.2° |
| N1 | C3 | C2 | H4 | 57.4° | 56.9° |
| C3 | N1 | C14 | H14 | 4.7° | 0.0° |
| N1 | N2 | N3 | C7 | 3.5° | 0.4° |
| N2 | N1 | C14 | C7 | 4.5° | 0.1° |
| N2 | N1 | C3 | H5 | 8.6° | 25.2° |
| N2 | N1 | C14 | H14 | 175.5° | 179.8° |
| N2 | N3 | C7 | C8 | 178.6° | 179.9° |
| N2 | N3 | C7 | C14 | 0.8° | 0.4° |
| N3 | N2 | N1 | C14 | 5.1° | 0.2° |
| N3 | C7 | C8 | C14 | 179.3° | 179.4° |
| N3 | C7 | C8 | C9 | 160.1° | 0.1° |
| N3 | C7 | C8 | C11 | 16.4° | 179.7° |
| N3 | C7 | C14 | N1 | 2.2° | 0.3° |
| N3 | C7 | C14 | H14 | 177.8° | 180.0° |
| C7 | C8 | C9 | C11 | 176.4° | 179.6° |
| C7 | C8 | C9 | C10 | 176.8° | 180.0° |
| C7 | C8 | C11 | C12 | 176.8° | 179.9° |
| C8 | C7 | C14 | N1 | 178.4° | 179.8° |
| C7 | C8 | C9 | H12 | 3.2° | 0.1° |
| C7 | C8 | C11 | H13 | 3.2° | 0.0° |
| C8 | C7 | C14 | H14 | 1.6° | 0.5° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | F1 | 178.2° | 179.7° |
| C9 | C8 | C11 | C12 | 0.4° | 0.3° |
| C9 | C8 | C7 | C14 | 19.2° | 179.5° |
| C8 | C9 | C10 | C13 | 0.4° | 0.1° |
| C9 | C8 | C11 | H13 | 179.6° | 179.6° |
| C9 | C10 | F1 | C13 | 177.9° | 179.8° |
| C10 | C9 | C8 | C11 | 0.5° | 0.3° |
| C9 | C10 | C13 | C12 | 0.2° | 0.3° |
| C9 | C10 | C13 | F3 | 178.3° | 179.8° |
| F1 | C10 | C13 | C12 | 178.1° | 180.0° |
| F1 | C10 | C13 | F3 | 0.5° | 0.0° |
| F1 | C10 | C9 | H12 | 1.8° | 0.2° |
| C8 | C11 | C12 | H13 | 180.0° | 179.9° |
| C8 | C11 | C12 | F2 | 177.0° | 180.0° |
| C8 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C8 | C7 | C14 | 164.3° | 0.9° |
| C11 | C8 | C9 | H12 | 179.5° | 179.8° |
| C11 | C12 | F2 | C13 | 176.8° | 179.9° |
| C11 | C12 | C13 | F3 | 178.4° | 179.7° |
| C11 | C12 | C13 | C10 | 0.1° | 0.4° |
| F2 | C12 | C13 | F3 | 1.6° | 0.3° |
| F2 | C12 | C13 | C10 | 177.0° | 179.7° |
| F2 | C12 | C11 | H13 | 3.0° | 0.1° |
| C12 | C13 | F3 | C10 | 178.6° | 180.0° |
| C13 | C12 | C11 | H13 | 179.8° | 180.0° |
| C7 | C14 | N1 | H14 | 180.0° | 179.7° |
| C2 | C15 | S1 | O3 | 118.8° | 120.0° |
| C2 | C15 | S1 | H15 | 120.6° | 120.0° |
| C2 | C15 | S1 | C16 | 179.1° | 175.0° |
| C2 | C15 | O3 | H15 | 123.5° | 120.0° |
| C15 | C2 | C3 | H5 | 63.4° | 62.9° |
| C15 | S1 | C16 | C17 | 141.9° | 175.0° |
| C15 | S1 | C16 | C23 | 91.5° | 65.0° |
| S1 | C15 | O3 | H15 | 118.0° | 120.0° |
| S1 | C15 | C2 | H4 | 52.2° | 57.7° |
| C15 | S1 | C16 | H16 | 25.2° | 55.0° |
| S1 | C16 | C17 | C23 | 126.9° | 120.0° |
| S1 | C16 | C17 | H16 | 115.3° | 120.0° |
| S1 | C16 | C17 | C18 | 178.5° | 60.0° |
| S1 | C16 | C17 | C20 | 53.9° | 180.0° |
| S1 | C16 | C17 | O5 | 64.6° | 60.0° |
| S1 | C16 | C23 | H16 | 115.1° | 120.0° |
| S1 | C16 | C23 | N4 | 50.4° | 45.0° |
| C16 | S1 | C15 | O3 | 60.3° | 65.0° |
| S1 | C16 | C23 | C27 | 128.3° | 135.0° |
| C16 | S1 | C15 | H15 | 60.3° | 55.0° |
| C16 | C17 | C18 | C20 | 125.6° | 120.1° |
| C16 | C17 | C18 | O5 | 117.1° | 120.0° |
| C16 | C17 | C18 | C19 | 178.6° | 180.0° |
| C16 | C17 | C20 | O5 | 118.4° | 120.0° |
| C16 | C17 | C20 | C21 | 179.0° | 180.0° |
| C17 | C16 | C23 | H16 | 117.6° | 119.9° |
| C17 | C16 | C23 | N4 | 76.9° | 75.0° |
| C17 | C16 | C23 | C27 | 104.3° | 104.9° |
| C16 | C17 | C20 | H21 | 60.8° | 60.0° |
| C16 | C17 | C20 | H22 | 58.7° | 60.0° |
| C16 | C17 | C18 | H17 | 58.2° | 60.1° |
| C16 | C17 | C18 | H18 | 61.0° | 60.0° |
| C16 | C17 | O5 | H25 | 180.0° | 180.0° |
| C17 | C18 | C19 | H17 | 120.4° | 120.0° |
| C17 | C18 | C19 | H18 | 120.4° | 120.0° |
| C18 | C17 | C20 | O5 | 117.2° | 120.0° |
| C18 | C17 | C20 | C21 | 54.5° | 60.0° |
| C18 | C17 | C16 | C23 | 51.6° | 180.0° |
| C17 | C18 | C19 | C22 | 53.0° | 60.0° |
| C18 | C17 | C20 | H21 | 174.8° | 180.0° |
| C18 | C17 | C20 | H22 | 65.7° | 60.0° |
| C18 | C17 | C16 | H16 | 66.2° | 60.0° |
| C17 | C18 | H17 | H18 | 118.8° | 120.0° |
| C17 | C18 | C19 | H19 | 173.3° | 60.0° |
| C17 | C18 | C19 | H20 | 67.2° | 180.0° |
| C18 | C17 | O5 | H25 | 61.0° | 60.1° |
| C19 | C18 | C17 | C20 | 53.0° | 60.0° |
| C18 | C19 | C22 | C21 | 54.8° | 60.0° |
| C18 | C19 | C22 | F4 | 176.7° | 180.0° |
| C18 | C19 | C22 | F5 | 65.6° | 60.0° |
| C19 | C18 | C17 | O5 | 64.4° | 60.0° |
| C18 | C19 | C22 | H19 | 120.3° | 120.0° |
| C18 | C19 | C22 | H20 | 120.3° | 120.0° |
| C19 | C18 | H17 | H18 | 118.7° | 120.0° |
| C18 | C19 | H19 | H20 | 119.2° | 120.0° |
| C17 | C20 | C21 | H21 | 120.2° | 120.0° |
| C17 | C20 | C21 | H22 | 120.2° | 120.0° |
| C17 | C20 | C21 | C22 | 56.7° | 60.0° |
| C20 | C17 | C16 | C23 | 73.0° | 60.0° |
| C17 | C20 | H21 | H22 | 119.2° | 119.9° |
| C17 | C20 | C21 | H23 | 63.6° | 60.0° |
| C17 | C20 | C21 | H24 | 176.9° | 180.0° |
| C20 | C17 | C16 | H16 | 169.2° | 60.0° |
| C20 | C17 | C18 | H17 | 67.4° | 60.0° |
| C20 | C17 | C18 | H18 | 173.4° | 180.0° |
| C20 | C17 | O5 | H25 | 58.4° | 59.9° |
| C20 | C21 | C22 | H23 | 120.3° | 120.1° |
| C20 | C21 | C22 | H24 | 120.2° | 120.0° |
| C20 | C21 | C22 | F4 | 179.1° | 180.0° |
| C20 | C21 | C22 | F5 | 63.5° | 60.0° |
| C21 | C20 | C17 | O5 | 62.6° | 60.0° |
| C20 | C21 | C22 | C19 | 56.9° | 60.0° |
| C21 | C20 | H21 | H22 | 119.3° | 120.1° |
| C20 | C21 | H23 | H24 | 119.3° | 120.1° |
| C21 | C22 | F4 | F5 | 118.2° | 120.0° |
| C21 | C22 | F4 | C19 | 123.3° | 120.0° |
| C21 | C22 | F5 | C19 | 122.3° | 120.0° |
| C22 | C21 | C20 | H21 | 176.9° | 180.0° |
| C22 | C21 | C20 | H22 | 63.6° | 60.0° |
| C22 | C21 | H23 | H24 | 119.2° | 119.9° |
| C21 | C22 | C19 | H19 | 175.1° | 60.0° |
| C21 | C22 | C19 | H20 | 65.5° | 180.0° |
| F4 | C22 | F5 | C19 | 119.2° | 120.0° |
| F4 | C22 | C21 | H23 | 58.8° | 60.0° |
| F4 | C22 | C21 | H24 | 60.7° | 59.9° |
| F4 | C22 | C19 | H19 | 63.0° | 60.0° |
| F4 | C22 | C19 | H20 | 56.5° | 60.0° |
| F5 | C22 | C21 | H23 | 176.2° | 179.9° |
| F5 | C22 | C21 | H24 | 56.7° | 60.0° |
| F5 | C22 | C19 | H19 | 54.7° | 180.0° |
| F5 | C22 | C19 | H20 | 174.1° | 59.9° |
| O5 | C17 | C16 | C23 | 168.5° | 60.1° |
| O5 | C17 | C20 | H21 | 57.6° | 60.0° |
| O5 | C17 | C20 | H22 | 177.1° | 180.0° |
| O5 | C17 | C16 | H16 | 50.7° | 180.0° |
| O5 | C17 | C18 | H17 | 175.2° | 180.0° |
| O5 | C17 | C18 | H18 | 56.0° | 60.0° |
| C16 | C23 | N4 | C27 | 178.8° | 179.9° |
| C16 | C23 | N4 | C24 | 175.9° | 180.0° |
| C16 | C23 | C27 | C26 | 176.0° | 180.0° |
| C16 | C23 | C27 | C28 | 2.6° | 0.0° |
| C23 | N4 | C24 | C25 | 5.1° | 0.0° |
| N4 | C23 | C27 | C26 | 5.2° | 0.1° |
| N4 | C23 | C27 | C28 | 178.6° | 179.9° |
| C23 | N4 | C24 | H26 | 174.9° | 179.8° |
| N4 | C23 | C16 | H16 | 165.5° | 165.1° |
| N4 | C24 | C25 | H26 | 180.0° | 179.7° |
| N4 | C24 | C25 | C26 | 4.6° | 0.0° |
| C24 | N4 | C23 | C27 | 5.4° | 0.1° |
| N4 | C24 | C25 | H27 | 175.4° | 179.9° |
| C24 | C25 | C26 | H27 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 4.6° | 0.0° |
| C24 | C25 | C26 | H28 | 175.5° | 180.0° |
| C25 | C26 | C27 | H28 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 178.2° | 180.0° |
| C25 | C26 | C27 | C23 | 4.9° | 0.0° |
| C26 | C25 | C24 | H26 | 175.4° | 179.7° |
| C26 | C27 | C28 | C23 | 173.3° | 180.0° |
| C26 | C27 | C28 | C29 | 90.0° | 60.0° |
| C26 | C27 | C28 | C30 | 24.7° | 8.6° |
| C26 | C27 | C28 | H29 | 123.4° | 154.4° |
| C27 | C26 | C25 | H27 | 175.4° | 179.9° |
| C27 | C28 | C29 | C30 | 104.7° | 107.5° |
| C27 | C28 | C29 | H29 | 146.9° | 145.0° |
| C27 | C28 | C30 | H29 | 148.3° | 145.1° |
| C28 | C27 | C26 | H28 | 1.8° | 0.0° |
| C27 | C28 | C29 | H30 | 4.9° | 0.0° |
| C27 | C28 | C29 | H31 | 145.7° | 145.0° |
| C27 | C28 | C30 | H32 | 6.4° | 145.0° |
| C27 | C28 | C30 | H33 | 147.6° | 0.1° |
| C28 | C29 | C30 | H30 | 109.6° | 107.5° |
| C28 | C29 | C30 | H31 | 109.6° | 107.5° |
| C29 | C28 | C27 | C23 | 96.7° | 120.0° |
| C29 | C28 | C30 | H29 | 108.6° | 107.4° |
| C28 | C29 | H30 | H31 | 144.5° | 145.7° |
| C29 | C28 | C30 | H32 | 109.4° | 107.5° |
| C29 | C28 | C30 | H33 | 109.4° | 107.5° |
| C30 | C29 | H30 | H31 | 144.5° | 145.6° |
| C29 | C30 | H32 | H33 | 144.8° | 145.7° |
| C15 | O3 | C5 | H7 | 57.7° | 58.9° |
| O3 | C15 | C2 | H4 | 64.6° | 62.3° |
| C19 | C22 | C21 | H23 | 63.4° | 60.0° |
| C19 | C22 | C21 | H24 | 177.1° | 179.9° |
| C22 | C19 | C18 | H17 | 67.4° | 60.0° |
| C22 | C19 | C18 | H18 | 173.4° | 180.0° |
| C22 | C19 | H19 | H20 | 119.1° | 120.1° |
| C23 | C27 | C28 | C30 | 162.1° | 171.4° |
| C23 | C27 | C26 | H28 | 175.1° | 180.0° |
| C23 | C27 | C28 | H29 | 49.9° | 25.7° |
| C27 | C23 | C16 | H16 | 13.3° | 15.0° |
| C28 | C30 | H32 | H33 | 144.8° | 145.6° |
| C14 | N1 | C3 | H5 | 179.2° | 155.0° |
| C13 | C10 | C9 | H12 | 179.6° | 179.9° |
| H6 | C4 | C5 | H7 | 56.5° | 57.6° |
| H6 | C4 | C3 | H5 | 56.2° | 57.0° |
| H6 | C4 | O4 | H11 | 60.2° | 60.2° |
| H7 | C5 | C6 | H8 | 58.2° | 65.1° |
| H7 | C5 | C6 | H9 | 178.3° | 175.0° |
| H8 | C6 | O2 | H10 | 60.1° | 60.0° |
| H9 | C6 | O2 | H10 | 60.1° | 59.9° |
| H15 | C15 | C2 | H4 | 171.1° | 177.7° |
| H21 | C20 | C21 | H23 | 56.6° | 60.0° |
| H21 | C20 | C21 | H24 | 62.9° | 60.0° |
| H22 | C20 | C21 | H23 | 176.2° | 180.0° |
| H22 | C20 | C21 | H24 | 56.6° | 60.0° |
| H26 | C24 | C25 | H27 | 4.6° | 0.2° |
| H28 | C26 | C25 | H27 | 4.6° | 0.1° |
| H29 | C28 | C29 | H30 | 142.1° | 145.0° |
| H29 | C28 | C29 | H31 | 1.2° | 0.0° |
| H29 | C28 | C30 | H32 | 142.0° | 0.1° |
| H29 | C28 | C30 | H33 | 0.8° | 145.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C2 | C3 | H5 | 176.4° | 177.2° |
| H17 | C18 | C19 | H19 | 52.9° | 180.0° |
| H17 | C18 | C19 | H20 | 172.4° | 60.0° |
| H18 | C18 | C19 | H19 | 66.3° | 60.0° |
| H18 | C18 | C19 | H20 | 53.2° | 60.0° |
| H30 | C29 | C30 | H32 | 0.2° | 145.0° |
| H30 | C29 | C30 | H33 | 141.0° | 0.1° |
| H31 | C29 | C30 | H32 | 141.0° | 0.0° |
| H31 | C29 | C30 | H33 | 0.2° | 145.0° |
