A1JIU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.43Å | 1.43Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C1 | N | sing | 1.46Å | 1.43Å | |
| N | N1 | sing | 1.29Å | 1.35Å | Aromatic |
| N1 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| N2 | C2 | sing | 1.34Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.47Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| F | C5 | sing | 1.35Å | 1.35Å | |
| C3 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| F1 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | F2 | sing | 1.35Å | 1.34Å | |
| C9 | C2 | doub | 1.36Å | 1.37Å | Aromatic |
| N | C9 | sing | 1.35Å | 1.35Å | Aromatic |
| C | C10 | sing | 1.53Å | 1.54Å | |
| C10 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C11 | sing | 1.43Å | 1.44Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| O2 | C12 | sing | 1.43Å | 1.42Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C1 | sing | 1.53Å | 1.54Å | |
| O3 | C13 | sing | 1.43Å | 1.42Å | |
| S | C10 | sing | 1.81Å | 1.80Å | |
| C14 | S | sing | 1.81Å | 1.82Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C15 | sing | 1.53Å | 1.53Å | |
| O4 | C15 | sing | 1.43Å | 1.44Å | |
| C21 | C14 | sing | 1.51Å | 1.53Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | C24 | sing | 1.38Å | 1.44Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.36Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.36Å | Aromatic |
| C27 | C21 | sing | 1.38Å | 1.46Å | Aromatic |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H28 | sing | 1.08Å | 1.08Å | |
| C26 | H30 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| O | H6 | sing | 0.97Å | 0.95Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | H24 | sing | 0.97Å | 0.95Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H31 | sing | 1.08Å | 1.08Å | |
| C25 | H29 | sing | 1.08Å | 1.08Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 110.3° | 109.5° |
| O | C | C10 | 109.5° | 109.5° |
| O | C | H | 110.7° | 109.7° |
| C | O | H6 | 109.5° | 114.0° |
| C | C1 | N | 111.0° | 109.5° |
| C1 | C | C10 | 108.0° | 109.1° |
| C | C1 | C13 | 112.4° | 109.1° |
| C | C1 | H1 | 107.2° | 109.6° |
| C1 | C | H | 109.2° | 109.5° |
| C1 | N | N1 | 120.4° | 125.8° |
| C1 | N | C9 | 128.5° | 125.7° |
| N | C1 | C13 | 110.4° | 109.5° |
| N | C1 | H1 | 108.5° | 109.5° |
| N | N1 | N2 | 106.9° | 110.5° |
| N1 | N | C9 | 110.9° | 108.5° |
| N1 | N2 | C2 | 109.2° | 108.8° |
| N2 | C2 | C3 | 122.2° | 126.9° |
| N2 | C2 | C9 | 108.0° | 106.2° |
| C2 | C3 | C4 | 119.8° | 120.1° |
| C2 | C3 | C6 | 120.1° | 120.1° |
| C3 | C2 | C9 | 129.8° | 126.9° |
| C3 | C4 | C5 | 119.0° | 120.0° |
| C4 | C3 | C6 | 120.0° | 119.8° |
| C3 | C4 | H7 | 120.5° | 120.0° |
| C4 | C5 | F | 119.9° | 120.0° |
| C4 | C5 | C8 | 121.6° | 120.0° |
| C5 | C4 | H7 | 120.5° | 120.0° |
| F | C5 | C8 | 118.4° | 120.0° |
| C3 | C6 | C7 | 119.0° | 119.9° |
| C3 | C6 | H8 | 120.5° | 120.0° |
| C6 | C7 | F1 | 120.1° | 119.9° |
| C6 | C7 | C8 | 121.5° | 120.1° |
| C7 | C6 | H8 | 120.5° | 120.0° |
| F1 | C7 | C8 | 118.2° | 120.0° |
| C7 | C8 | C5 | 118.8° | 120.2° |
| C7 | C8 | F2 | 120.4° | 119.9° |
| C5 | C8 | F2 | 120.7° | 119.9° |
| C2 | C9 | N | 105.0° | 106.0° |
| C2 | C9 | H9 | 127.5° | 127.0° |
| N | C9 | H9 | 127.5° | 127.0° |
| C | C10 | O1 | 111.1° | 109.4° |
| C | C10 | S | 110.6° | 109.5° |
| C | C10 | H2 | 111.2° | 109.5° |
| C10 | C | H | 109.2° | 109.5° |
| C10 | O1 | C11 | 113.7° | 114.1° |
| O1 | C10 | S | 102.8° | 109.5° |
| O1 | C10 | H2 | 112.8° | 109.5° |
| O1 | C11 | C12 | 107.6° | 109.5° |
| O1 | C11 | C13 | 109.2° | 109.4° |
| O1 | C11 | H3 | 109.9° | 109.5° |
| C11 | C12 | O2 | 110.7° | 109.5° |
| C12 | C11 | C13 | 112.5° | 109.5° |
| C12 | C11 | H3 | 108.9° | 109.5° |
| C11 | C12 | H10 | 109.2° | 109.5° |
| C11 | C12 | H11 | 109.2° | 109.5° |
| O2 | C12 | H10 | 109.2° | 109.4° |
| O2 | C12 | H11 | 109.2° | 109.5° |
| C12 | O2 | H12 | 109.5° | 114.0° |
| C11 | C13 | C1 | 109.8° | 109.1° |
| C11 | C13 | O3 | 107.8° | 109.6° |
| C11 | C13 | H4 | 109.2° | 109.5° |
| C13 | C11 | H3 | 108.7° | 109.5° |
| C1 | C13 | O3 | 110.3° | 109.5° |
| C1 | C13 | H4 | 109.1° | 109.5° |
| C13 | C1 | H1 | 107.2° | 109.5° |
| O3 | C13 | H4 | 110.7° | 109.5° |
| C13 | O3 | H13 | 109.5° | 114.0° |
| C10 | S | C14 | 101.2° | 103.0° |
| S | C10 | H2 | 108.0° | 109.4° |
| S | C14 | C15 | 115.9° | 109.5° |
| S | C14 | C21 | 108.4° | 109.4° |
| S | C14 | H5 | 103.9° | 109.5° |
| C14 | C15 | C16 | 111.8° | 109.5° |
| C14 | C15 | C20 | 112.3° | 109.5° |
| C14 | C15 | O4 | 107.9° | 109.5° |
| C15 | C14 | C21 | 114.7° | 109.5° |
| C15 | C14 | H5 | 106.4° | 109.4° |
| C15 | C16 | C17 | 112.5° | 109.5° |
| C16 | C15 | C20 | 109.4° | 109.5° |
| C16 | C15 | O4 | 107.0° | 109.5° |
| C15 | C16 | H14 | 108.7° | 109.5° |
| C15 | C16 | H15 | 108.7° | 109.4° |
| C16 | C17 | C18 | 111.1° | 109.5° |
| C16 | C17 | H16 | 109.1° | 109.4° |
| C16 | C17 | H17 | 109.0° | 109.5° |
| C17 | C16 | H14 | 108.7° | 109.5° |
| C17 | C16 | H15 | 108.7° | 109.5° |
| C17 | C18 | C19 | 111.0° | 109.4° |
| C18 | C17 | H16 | 109.1° | 109.5° |
| C18 | C17 | H17 | 109.1° | 109.5° |
| C17 | C18 | H18 | 109.1° | 109.5° |
| C17 | C18 | H19 | 109.1° | 109.5° |
| C18 | C19 | C20 | 111.3° | 109.5° |
| C18 | C19 | H20 | 109.0° | 109.5° |
| C18 | C19 | H21 | 109.0° | 109.5° |
| C19 | C18 | H18 | 109.1° | 109.4° |
| C19 | C18 | H19 | 109.1° | 109.5° |
| C19 | C20 | C15 | 112.7° | 109.5° |
| C19 | C20 | H22 | 108.7° | 109.5° |
| C19 | C20 | H23 | 108.7° | 109.5° |
| C20 | C19 | H20 | 109.0° | 109.4° |
| C20 | C19 | H21 | 109.0° | 109.5° |
| C20 | C15 | O4 | 108.3° | 109.4° |
| C15 | C20 | H22 | 108.6° | 109.4° |
| C15 | C20 | H23 | 108.6° | 109.5° |
| C15 | O4 | H24 | 109.5° | 114.0° |
| C14 | C21 | C22 | 118.9° | 120.0° |
| C14 | C21 | C27 | 124.7° | 120.0° |
| C21 | C14 | H5 | 106.7° | 109.5° |
| C21 | C22 | C23 | 124.1° | 120.0° |
| C21 | C22 | C24 | 120.2° | 120.0° |
| C22 | C21 | C27 | 116.2° | 120.0° |
| C23 | C22 | C24 | 115.7° | 120.0° |
| C22 | C23 | H25 | 109.5° | 109.4° |
| C22 | C23 | H26 | 109.5° | 109.4° |
| C22 | C23 | H27 | 109.5° | 109.5° |
| C22 | C24 | C25 | 120.8° | 120.0° |
| C22 | C24 | H28 | 119.6° | 120.0° |
| C24 | C25 | C26 | 120.3° | 120.0° |
| C25 | C24 | H28 | 119.6° | 120.0° |
| C24 | C25 | H29 | 119.9° | 120.1° |
| C25 | C26 | C27 | 120.3° | 120.0° |
| C25 | C26 | H30 | 119.9° | 120.0° |
| C26 | C25 | H29 | 119.8° | 119.9° |
| C26 | C27 | C21 | 122.2° | 120.0° |
| C27 | C26 | H30 | 119.9° | 120.0° |
| C26 | C27 | H31 | 118.9° | 120.0° |
| C21 | C27 | H31 | 118.9° | 120.0° |
| H16 | C17 | H17 | 109.5° | 109.4° |
| H22 | C20 | H23 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H25 | C23 | H26 | 109.4° | 109.5° |
| H25 | C23 | H27 | 109.5° | 109.5° |
| H26 | C23 | H27 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C10 | 119.6° | 119.9° |
| O | C | C1 | H | 121.8° | 120.3° |
| O | C | C1 | N | 63.8° | 63.3° |
| O | C | C10 | H | 121.3° | 120.3° |
| O | C | C10 | O1 | 175.3° | 177.5° |
| O | C | C1 | C13 | 172.0° | 176.9° |
| O | C | C10 | S | 71.2° | 62.5° |
| O | C | C10 | H2 | 48.8° | 57.5° |
| O | C | C1 | H1 | 54.4° | 56.9° |
| C | C1 | N | C13 | 125.3° | 119.6° |
| C | C1 | N | H1 | 117.5° | 120.2° |
| C | C1 | N | N1 | 121.0° | 145.4° |
| C | C1 | N | C9 | 65.3° | 34.6° |
| C1 | C | C10 | H | 118.6° | 119.8° |
| C1 | C | C10 | O1 | 55.2° | 57.6° |
| C | C1 | C13 | C11 | 53.6° | 57.0° |
| C | C1 | C13 | H1 | 117.6° | 120.0° |
| C | C1 | C13 | O3 | 64.9° | 63.0° |
| C1 | C | C10 | S | 168.6° | 177.6° |
| C1 | C | C10 | H2 | 71.3° | 62.5° |
| C | C1 | C13 | H4 | 173.3° | 176.9° |
| C1 | C | O | H6 | 180.0° | 180.0° |
| C1 | N | N1 | C9 | 174.7° | 180.0° |
| C1 | N | N1 | N2 | 174.7° | 180.0° |
| C1 | N | C9 | C2 | 174.3° | 180.0° |
| N | C1 | C | C10 | 176.5° | 176.8° |
| N | C1 | C13 | C11 | 178.1° | 176.9° |
| N | C1 | C13 | H1 | 117.9° | 120.1° |
| N | C1 | C13 | O3 | 59.5° | 56.9° |
| N | C1 | C13 | H4 | 62.2° | 63.2° |
| C1 | N | C9 | H9 | 5.8° | 0.0° |
| N | C1 | C | H | 58.0° | 57.0° |
| N | N1 | N2 | C2 | 0.1° | 0.0° |
| N1 | N | C9 | C2 | 0.0° | 0.0° |
| N1 | N | C1 | C13 | 113.7° | 95.0° |
| N1 | N | C9 | H9 | 180.0° | 180.0° |
| N1 | N | C1 | H1 | 3.5° | 25.1° |
| N1 | N2 | C2 | C3 | 178.7° | 179.9° |
| N1 | N2 | C2 | C9 | 0.1° | 0.0° |
| N2 | N1 | N | C9 | 0.0° | 0.1° |
| N2 | C2 | C3 | C9 | 178.5° | 180.0° |
| N2 | C2 | C3 | C4 | 19.1° | 0.0° |
| N2 | C2 | C3 | C6 | 160.9° | 180.0° |
| N2 | C2 | C9 | N | 0.1° | 0.0° |
| N2 | C2 | C9 | H9 | 179.9° | 180.0° |
| C2 | C3 | C4 | C6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.5° | 180.0° |
| C2 | C3 | C6 | C7 | 179.7° | 179.5° |
| C3 | C2 | C9 | N | 178.6° | 180.0° |
| C2 | C3 | C4 | H7 | 0.4° | 0.3° |
| C2 | C3 | C6 | H8 | 0.3° | 0.3° |
| C3 | C2 | C9 | H9 | 1.4° | 0.1° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | F | 179.1° | 179.8° |
| C4 | C3 | C6 | C7 | 0.3° | 0.6° |
| C3 | C4 | C5 | C8 | 0.2° | 0.3° |
| C4 | C3 | C2 | C9 | 159.5° | 179.9° |
| C4 | C3 | C6 | H8 | 179.7° | 179.7° |
| C4 | C5 | F | C8 | 179.4° | 179.9° |
| C5 | C4 | C3 | C6 | 0.5° | 0.0° |
| C4 | C5 | C8 | C7 | 0.1° | 0.0° |
| C4 | C5 | C8 | F2 | 176.6° | 180.0° |
| F | C5 | C8 | C7 | 179.5° | 179.9° |
| F | C5 | C8 | F2 | 4.0° | 0.0° |
| F | C5 | C4 | H7 | 0.9° | 0.1° |
| C3 | C6 | C7 | H8 | 180.0° | 179.2° |
| C3 | C6 | C7 | F1 | 175.6° | 179.2° |
| C3 | C6 | C7 | C8 | 0.0° | 0.8° |
| C6 | C3 | C2 | C9 | 20.5° | 0.0° |
| C6 | C3 | C4 | H7 | 179.6° | 179.7° |
| C6 | C7 | F1 | C8 | 175.7° | 180.0° |
| C6 | C7 | C8 | C5 | 0.2° | 0.6° |
| C6 | C7 | C8 | F2 | 176.8° | 179.5° |
| F1 | C7 | C8 | C5 | 175.4° | 179.5° |
| F1 | C7 | C8 | F2 | 1.1° | 0.5° |
| F1 | C7 | C6 | H8 | 4.5° | 0.0° |
| C7 | C8 | C5 | F2 | 176.5° | 180.0° |
| C8 | C7 | C6 | H8 | 180.0° | 180.0° |
| C8 | C5 | C4 | H7 | 179.8° | 180.0° |
| C2 | C9 | N | H9 | 180.0° | 180.0° |
| C9 | N | C1 | C13 | 60.0° | 85.0° |
| C9 | N | C1 | H1 | 177.2° | 154.8° |
| C | C10 | O1 | S | 118.3° | 120.0° |
| C | C10 | O1 | H2 | 125.7° | 120.0° |
| C | C10 | O1 | C11 | 62.4° | 61.2° |
| C10 | C | C1 | C13 | 52.4° | 56.9° |
| C | C10 | S | H2 | 121.9° | 119.9° |
| C | C10 | S | C14 | 177.1° | 175.0° |
| C10 | C | C1 | H1 | 65.2° | 63.0° |
| C10 | C | O | H6 | 61.3° | 60.4° |
| C10 | O1 | C11 | C12 | 176.0° | 178.9° |
| C10 | O1 | C11 | C13 | 61.6° | 61.2° |
| O1 | C10 | S | H2 | 119.4° | 120.1° |
| O1 | C10 | S | C14 | 58.4° | 65.0° |
| C10 | O1 | C11 | H3 | 57.6° | 58.8° |
| O1 | C10 | C | H | 63.4° | 62.2° |
| O1 | C11 | C12 | C13 | 120.3° | 119.9° |
| O1 | C11 | C12 | H3 | 119.1° | 120.0° |
| O1 | C11 | C12 | O2 | 67.2° | 65.1° |
| O1 | C11 | C13 | H3 | 119.9° | 120.0° |
| O1 | C11 | C13 | C1 | 55.4° | 57.6° |
| O1 | C11 | C13 | O3 | 64.7° | 62.3° |
| C11 | O1 | C10 | S | 179.3° | 178.8° |
| C11 | O1 | C10 | H2 | 63.3° | 58.8° |
| O1 | C11 | C13 | H4 | 175.0° | 177.5° |
| O1 | C11 | C12 | H10 | 172.7° | 175.0° |
| O1 | C11 | C12 | H11 | 53.0° | 54.9° |
| C11 | C12 | O2 | H10 | 120.2° | 120.0° |
| C11 | C12 | O2 | H11 | 120.2° | 120.1° |
| C12 | C11 | C13 | H3 | 120.6° | 120.1° |
| C12 | C11 | C13 | C1 | 174.9° | 177.6° |
| C12 | C11 | C13 | O3 | 54.7° | 57.7° |
| C12 | C11 | C13 | H4 | 65.6° | 62.5° |
| C11 | C12 | H10 | H11 | 119.4° | 120.1° |
| C11 | C12 | O2 | H12 | 180.0° | 179.9° |
| O2 | C12 | C11 | C13 | 172.5° | 175.0° |
| O2 | C12 | C11 | H3 | 52.0° | 54.9° |
| O2 | C12 | H10 | H11 | 119.4° | 120.0° |
| C11 | C13 | C1 | O3 | 118.6° | 120.0° |
| C11 | C13 | C1 | H4 | 119.7° | 119.9° |
| C11 | C13 | O3 | H4 | 119.4° | 120.2° |
| C11 | C13 | C1 | H1 | 64.0° | 63.0° |
| C11 | C13 | O3 | H13 | 180.0° | 60.3° |
| C13 | C11 | C12 | H10 | 52.3° | 55.0° |
| C13 | C11 | C12 | H11 | 67.3° | 65.0° |
| C1 | C13 | O3 | H4 | 120.8° | 120.1° |
| C1 | C13 | O3 | H13 | 60.1° | 180.0° |
| C1 | C13 | C11 | H3 | 64.5° | 62.4° |
| C13 | C1 | C | H | 66.2° | 62.9° |
| O3 | C13 | C1 | H1 | 177.5° | 177.0° |
| O3 | C13 | C11 | H3 | 175.4° | 177.7° |
| C10 | S | C14 | C15 | 148.3° | 175.0° |
| C10 | S | C14 | C21 | 81.2° | 65.0° |
| S | C10 | C | H | 50.1° | 57.8° |
| C10 | S | C14 | H5 | 32.0° | 55.0° |
| S | C14 | C15 | C21 | 127.5° | 120.0° |
| S | C14 | C15 | H5 | 114.9° | 120.0° |
| S | C14 | C15 | C16 | 51.2° | 55.0° |
| S | C14 | C15 | C20 | 174.6° | 65.0° |
| S | C14 | C15 | O4 | 66.2° | 175.0° |
| S | C14 | C21 | H5 | 111.3° | 120.0° |
| S | C14 | C21 | C22 | 123.0° | 155.0° |
| S | C14 | C21 | C27 | 52.1° | 24.7° |
| C14 | S | C10 | H2 | 61.0° | 55.1° |
| C14 | C15 | C16 | C20 | 125.0° | 120.0° |
| C14 | C15 | C16 | O4 | 118.0° | 120.1° |
| C14 | C15 | C16 | C17 | 179.8° | 180.0° |
| C14 | C15 | C20 | C19 | 179.0° | 180.0° |
| C14 | C15 | C20 | O4 | 119.0° | 120.0° |
| C15 | C14 | C21 | H5 | 117.5° | 119.9° |
| C15 | C14 | C21 | C22 | 105.8° | 85.0° |
| C15 | C14 | C21 | C27 | 79.1° | 95.3° |
| C14 | C15 | C20 | H22 | 60.5° | 60.0° |
| C14 | C15 | C20 | H23 | 58.5° | 60.0° |
| C14 | C15 | O4 | H24 | 180.0° | 180.0° |
| C14 | C15 | C16 | H14 | 59.8° | 60.0° |
| C14 | C15 | C16 | H15 | 59.4° | 60.0° |
| C15 | C16 | C17 | H14 | 120.4° | 120.0° |
| C15 | C16 | C17 | H15 | 120.5° | 119.9° |
| C15 | C16 | C17 | C18 | 56.3° | 60.0° |
| C16 | C15 | C20 | C19 | 54.4° | 60.0° |
| C16 | C15 | C20 | O4 | 116.3° | 120.0° |
| C16 | C15 | C14 | C21 | 76.3° | 175.0° |
| C15 | C16 | C17 | H16 | 64.0° | 180.0° |
| C15 | C16 | C17 | H17 | 176.5° | 60.1° |
| C16 | C15 | C20 | H22 | 174.9° | 60.0° |
| C16 | C15 | C20 | H23 | 66.1° | 180.0° |
| C16 | C15 | C14 | H5 | 166.1° | 65.0° |
| C16 | C15 | O4 | H24 | 59.6° | 59.9° |
| C15 | C16 | H14 | H15 | 118.6° | 120.0° |
| C16 | C17 | C18 | H16 | 120.3° | 120.0° |
| C16 | C17 | C18 | H17 | 120.2° | 120.0° |
| C16 | C17 | C18 | C19 | 55.3° | 60.0° |
| C17 | C16 | C15 | C20 | 54.9° | 59.9° |
| C17 | C16 | C15 | O4 | 62.2° | 60.0° |
| C16 | C17 | H16 | H17 | 119.3° | 119.9° |
| C16 | C17 | C18 | H18 | 175.5° | 180.0° |
| C16 | C17 | C18 | H19 | 64.9° | 60.0° |
| C17 | C16 | H14 | H15 | 118.6° | 120.0° |
| C17 | C18 | C19 | H18 | 120.2° | 120.0° |
| C17 | C18 | C19 | H19 | 120.2° | 120.0° |
| C17 | C18 | C19 | C20 | 54.8° | 60.0° |
| C18 | C17 | H16 | H17 | 119.3° | 120.0° |
| C17 | C18 | C19 | H20 | 65.5° | 180.0° |
| C17 | C18 | C19 | H21 | 175.1° | 60.0° |
| C17 | C18 | H18 | H19 | 119.3° | 120.1° |
| C18 | C17 | C16 | H14 | 176.7° | 180.0° |
| C18 | C17 | C16 | H15 | 64.2° | 59.9° |
| C18 | C19 | C20 | H20 | 120.3° | 120.0° |
| C18 | C19 | C20 | H21 | 120.3° | 120.0° |
| C18 | C19 | C20 | C15 | 55.3° | 60.0° |
| C19 | C18 | C17 | H16 | 65.0° | 180.0° |
| C19 | C18 | C17 | H17 | 175.5° | 60.0° |
| C18 | C19 | C20 | H22 | 175.7° | 60.0° |
| C18 | C19 | C20 | H23 | 65.2° | 180.0° |
| C18 | C19 | H20 | H21 | 119.1° | 120.0° |
| C19 | C18 | H18 | H19 | 119.3° | 120.0° |
| C19 | C20 | C15 | H22 | 120.5° | 120.0° |
| C19 | C20 | C15 | H23 | 120.5° | 120.1° |
| C19 | C20 | C15 | O4 | 61.9° | 60.0° |
| C19 | C20 | H22 | H23 | 118.6° | 120.1° |
| C20 | C19 | H20 | H21 | 119.2° | 120.0° |
| C20 | C19 | C18 | H18 | 175.0° | 180.0° |
| C20 | C19 | C18 | H19 | 65.4° | 60.0° |
| C20 | C15 | C14 | C21 | 47.1° | 55.0° |
| C15 | C20 | H22 | H23 | 118.5° | 120.0° |
| C20 | C15 | C14 | H5 | 70.5° | 174.9° |
| C20 | C15 | O4 | H24 | 58.3° | 60.1° |
| C15 | C20 | C19 | H20 | 65.0° | 179.9° |
| C15 | C20 | C19 | H21 | 175.5° | 60.0° |
| C20 | C15 | C16 | H14 | 175.3° | 180.0° |
| C20 | C15 | C16 | H15 | 65.6° | 60.0° |
| O4 | C15 | C14 | C21 | 166.3° | 65.0° |
| O4 | C15 | C20 | H22 | 58.6° | 180.0° |
| O4 | C15 | C20 | H23 | 177.6° | 60.0° |
| O4 | C15 | C14 | H5 | 48.7° | 55.0° |
| O4 | C15 | C16 | H14 | 58.2° | 60.1° |
| O4 | C15 | C16 | H15 | 177.3° | 180.0° |
| C14 | C21 | C22 | C27 | 175.5° | 179.7° |
| C14 | C21 | C22 | C23 | 2.3° | 0.0° |
| C14 | C21 | C22 | C24 | 175.7° | 180.0° |
| C14 | C21 | C27 | C26 | 175.3° | 180.0° |
| C14 | C21 | C27 | H31 | 4.7° | 0.1° |
| C21 | C22 | C23 | C24 | 178.1° | 180.0° |
| C21 | C22 | C24 | C25 | 0.3° | 0.0° |
| C22 | C21 | C27 | C26 | 0.1° | 0.3° |
| C21 | C22 | C24 | H28 | 179.7° | 179.9° |
| C22 | C21 | C14 | H5 | 11.7° | 35.0° |
| C22 | C21 | C27 | H31 | 179.9° | 179.8° |
| C21 | C22 | C23 | H25 | 91.1° | 90.0° |
| C21 | C22 | C23 | H26 | 148.9° | 150.0° |
| C21 | C22 | C23 | H27 | 28.9° | 30.0° |
| C23 | C22 | C24 | C25 | 177.8° | 180.0° |
| C23 | C22 | C21 | C27 | 177.7° | 179.7° |
| C23 | C22 | C24 | H28 | 2.2° | 0.0° |
| C22 | C23 | H25 | H26 | 120.0° | 120.0° |
| C22 | C23 | H25 | H27 | 120.0° | 120.0° |
| C22 | C23 | H26 | H27 | 120.0° | 120.0° |
| C22 | C24 | C25 | H28 | 180.0° | 180.0° |
| C22 | C24 | C25 | C26 | 0.2° | 0.3° |
| C24 | C22 | C21 | C27 | 0.2° | 0.3° |
| C22 | C24 | C25 | H29 | 179.8° | 180.0° |
| C24 | C22 | C23 | H25 | 90.8° | 90.0° |
| C24 | C22 | C23 | H26 | 29.2° | 30.0° |
| C24 | C22 | C23 | H27 | 149.2° | 149.9° |
| C24 | C25 | C26 | H29 | 180.0° | 179.7° |
| C24 | C25 | C26 | C27 | 0.1° | 0.3° |
| C24 | C25 | C26 | H30 | 179.9° | 179.7° |
| C25 | C26 | C27 | H30 | 180.0° | 179.9° |
| C25 | C26 | C27 | C21 | 0.0° | 0.0° |
| C26 | C25 | C24 | H28 | 179.8° | 179.7° |
| C25 | C26 | C27 | H31 | 180.0° | 179.9° |
| C26 | C27 | C21 | H31 | 180.0° | 179.9° |
| C27 | C26 | C25 | H29 | 179.9° | 179.9° |
| C21 | C27 | C26 | H30 | 180.0° | 180.0° |
| C27 | C21 | C14 | H5 | 163.4° | 144.7° |
| H2 | C10 | C | H | 170.1° | 177.7° |
| H4 | C13 | C1 | H1 | 55.7° | 56.9° |
| H4 | C13 | O3 | H13 | 60.6° | 59.9° |
| H4 | C13 | C11 | H3 | 55.1° | 57.5° |
| H16 | C17 | C18 | H18 | 55.2° | 60.0° |
| H16 | C17 | C18 | H19 | 174.8° | 60.0° |
| H16 | C17 | C16 | H14 | 56.5° | 60.0° |
| H16 | C17 | C16 | H15 | 175.6° | 60.1° |
| H17 | C17 | C18 | H18 | 64.3° | 59.9° |
| H17 | C17 | C18 | H19 | 55.3° | 180.0° |
| H17 | C17 | C16 | H14 | 63.1° | 60.0° |
| H17 | C17 | C16 | H15 | 56.0° | 180.0° |
| H22 | C20 | C19 | H20 | 55.5° | 60.0° |
| H22 | C20 | C19 | H21 | 64.0° | 180.0° |
| H23 | C20 | C19 | H20 | 174.5° | 60.0° |
| H23 | C20 | C19 | H21 | 55.1° | 60.0° |
| H28 | C24 | C25 | H29 | 0.2° | 0.0° |
| H30 | C26 | C27 | H31 | 0.0° | 0.1° |
| H30 | C26 | C25 | H29 | 0.1° | 0.0° |
| H1 | C1 | C | H | 176.2° | 177.2° |
| H3 | C11 | C12 | H10 | 68.2° | 65.0° |
| H3 | C11 | C12 | H11 | 172.1° | 175.0° |
| H10 | C12 | O2 | H12 | 59.8° | 60.0° |
| H11 | C12 | O2 | H12 | 59.8° | 60.0° |
| H | C | O | H6 | 59.1° | 59.8° |
| H20 | C19 | C18 | H18 | 54.8° | 60.1° |
| H20 | C19 | C18 | H19 | 174.3° | 59.9° |
| H21 | C19 | C18 | H18 | 64.7° | 60.0° |
| H21 | C19 | C18 | H19 | 54.9° | 180.0° |
| H25 | C23 | H26 | H27 | 120.0° | 120.0° |
