A1JIS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| C3 | N1 | sing | 1.46Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | N1 | sing | 1.35Å | 1.44Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | F1 | sing | 1.40Å | 1.34Å | |
| C13 | F2 | sing | 1.40Å | 1.33Å | |
| C8 | O1 | sing | 1.43Å | 1.45Å | |
| C7 | S1 | sing | 1.81Å | 1.76Å | |
| C14 | S1 | sing | 1.81Å | 1.77Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | N2 | sing | 1.46Å | 1.48Å | |
| N2 | N3 | sing | 1.29Å | 1.31Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.33Å | Aromatic |
| C17 | N4 | sing | 1.35Å | 1.35Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.47Å | |
| C18 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | F3 | sing | 1.35Å | 1.37Å | |
| C18 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | F4 | sing | 1.35Å | 1.37Å | |
| C22 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | F5 | sing | 1.35Å | 1.37Å | |
| C17 | C24 | doub | 1.36Å | 1.38Å | Aromatic |
| C15 | O2 | sing | 1.43Å | 1.43Å | |
| C25 | O2 | sing | 1.43Å | 1.44Å | |
| C14 | O3 | sing | 1.43Å | 1.43Å | |
| C26 | O3 | sing | 1.43Å | 1.44Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C27 | O4 | sing | 1.43Å | 1.42Å | |
| C26 | C28 | sing | 1.53Å | 1.52Å | |
| C28 | O5 | sing | 1.43Å | 1.44Å | |
| C6 | O6 | doub | 1.21Å | 1.22Å | |
| C5 | C3 | sing | 1.53Å | 1.53Å | |
| C13 | C10 | sing | 1.53Å | 1.53Å | |
| C28 | C16 | sing | 1.53Å | 1.53Å | |
| C24 | N2 | sing | 1.35Å | 1.33Å | Aromatic |
| C23 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.08Å | 1.08Å | |
| C24 | H26 | sing | 1.08Å | 1.08Å | |
| C26 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | H34 | 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 | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H32 | sing | 1.09Å | 1.10Å | |
| O4 | H33 | sing | 0.97Å | 0.95Å | |
| O5 | H35 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 107.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 110.0° | 109.4° |
| C1 | C2 | H5 | 110.0° | 109.4° |
| C2 | N1 | C3 | 114.0° | 120.0° |
| C2 | N1 | C6 | 117.6° | 120.0° |
| N1 | C2 | H4 | 110.0° | 109.5° |
| N1 | C2 | H5 | 110.0° | 109.5° |
| N1 | C3 | C4 | 107.9° | 117.5° |
| C3 | N1 | C6 | 124.9° | 120.0° |
| N1 | C3 | C5 | 105.0° | 117.5° |
| N1 | C3 | H6 | 123.4° | 115.6° |
| C3 | C4 | C5 | 59.9° | 60.0° |
| C4 | C3 | C5 | 59.3° | 60.0° |
| C3 | C4 | H7 | 120.0° | 117.5° |
| C3 | C4 | H8 | 120.0° | 117.5° |
| C4 | C3 | H6 | 121.8° | 117.5° |
| C4 | C5 | C3 | 60.8° | 60.0° |
| C5 | C4 | H7 | 120.0° | 117.6° |
| C5 | C4 | H8 | 120.0° | 117.5° |
| C4 | C5 | H10 | 119.9° | 117.5° |
| C4 | C5 | H9 | 119.9° | 117.5° |
| N1 | C6 | C7 | 117.2° | 120.0° |
| N1 | C6 | O6 | 120.9° | 120.1° |
| C6 | C7 | C8 | 111.3° | 109.5° |
| C6 | C7 | S1 | 105.1° | 109.5° |
| C7 | C6 | O6 | 121.8° | 119.9° |
| C6 | C7 | H11 | 110.4° | 109.4° |
| C7 | C8 | C9 | 112.0° | 109.5° |
| C7 | C8 | C11 | 110.5° | 109.4° |
| C7 | C8 | O1 | 108.7° | 109.5° |
| C8 | C7 | S1 | 112.5° | 109.5° |
| C8 | C7 | H11 | 110.0° | 109.5° |
| C8 | C9 | C10 | 111.9° | 109.5° |
| C9 | C8 | C11 | 110.2° | 109.5° |
| C9 | C8 | O1 | 108.1° | 109.5° |
| C8 | C9 | H12 | 108.9° | 109.5° |
| C8 | C9 | H13 | 108.9° | 109.5° |
| C9 | C10 | C13 | 111.3° | 109.4° |
| C9 | C10 | H14 | 109.0° | 109.5° |
| C9 | C10 | H15 | 109.0° | 109.4° |
| C10 | C9 | H12 | 108.8° | 109.5° |
| C10 | C9 | H13 | 108.8° | 109.5° |
| C8 | C11 | C12 | 111.6° | 109.4° |
| C11 | C8 | O1 | 107.3° | 109.5° |
| C8 | C11 | H16 | 108.9° | 109.5° |
| C8 | C11 | H17 | 108.9° | 109.5° |
| C11 | C12 | C13 | 111.3° | 109.5° |
| C12 | C11 | H16 | 108.9° | 109.4° |
| C12 | C11 | H17 | 108.9° | 109.5° |
| C11 | C12 | H18 | 109.0° | 109.5° |
| C11 | C12 | H19 | 109.0° | 109.4° |
| C12 | C13 | F1 | 108.7° | 109.4° |
| C12 | C13 | F2 | 110.3° | 109.5° |
| C12 | C13 | C10 | 111.5° | 109.5° |
| C13 | C12 | H18 | 109.0° | 109.5° |
| C13 | C12 | H19 | 109.0° | 109.5° |
| F1 | C13 | F2 | 108.4° | 109.5° |
| F1 | C13 | C10 | 110.2° | 109.4° |
| F2 | C13 | C10 | 107.7° | 109.5° |
| C8 | O1 | H20 | 109.5° | 114.0° |
| C7 | S1 | C14 | 101.7° | 103.0° |
| S1 | C7 | H11 | 107.4° | 109.4° |
| S1 | C14 | C15 | 111.2° | 109.5° |
| S1 | C14 | O3 | 110.8° | 109.5° |
| S1 | C14 | H21 | 105.9° | 109.5° |
| C14 | C15 | C16 | 110.4° | 109.2° |
| C14 | C15 | O2 | 109.7° | 109.5° |
| C15 | C14 | O3 | 110.7° | 109.4° |
| C14 | C15 | H22 | 109.2° | 109.5° |
| C15 | C14 | H21 | 108.4° | 109.5° |
| C15 | C16 | N2 | 109.8° | 109.6° |
| C16 | C15 | O2 | 107.7° | 109.5° |
| C15 | C16 | C28 | 111.3° | 109.1° |
| C16 | C15 | H22 | 109.1° | 109.5° |
| C15 | C16 | H23 | 108.2° | 109.5° |
| C16 | N2 | N3 | 114.6° | 125.8° |
| N2 | C16 | C28 | 110.4° | 109.6° |
| C16 | N2 | C24 | 132.5° | 125.8° |
| N2 | C16 | H23 | 108.9° | 109.6° |
| N2 | N3 | N4 | 107.2° | 110.5° |
| N3 | N2 | C24 | 112.8° | 108.5° |
| N3 | N4 | C17 | 107.9° | 108.8° |
| N4 | C17 | C18 | 124.5° | 126.9° |
| N4 | C17 | C24 | 108.4° | 106.2° |
| C17 | C18 | C19 | 117.6° | 120.1° |
| C17 | C18 | C21 | 119.9° | 120.1° |
| C18 | C17 | C24 | 126.9° | 126.9° |
| C18 | C19 | C20 | 118.2° | 119.9° |
| C19 | C18 | C21 | 122.5° | 119.8° |
| C18 | C19 | H24 | 120.9° | 120.0° |
| C19 | C20 | F3 | 120.5° | 119.9° |
| C19 | C20 | C23 | 120.3° | 120.1° |
| C20 | C19 | H24 | 120.9° | 120.1° |
| F3 | C20 | C23 | 118.8° | 120.0° |
| C18 | C21 | C22 | 118.3° | 120.0° |
| C18 | C21 | H25 | 120.9° | 120.0° |
| C21 | C22 | F4 | 120.3° | 120.0° |
| C21 | C22 | C23 | 120.0° | 120.1° |
| C22 | C21 | H25 | 120.8° | 120.0° |
| F4 | C22 | C23 | 119.1° | 120.0° |
| C22 | C23 | F5 | 119.9° | 119.9° |
| C22 | C23 | C20 | 120.4° | 120.1° |
| F5 | C23 | C20 | 119.5° | 119.9° |
| C17 | C24 | N2 | 103.7° | 106.1° |
| C17 | C24 | H26 | 128.1° | 127.0° |
| C15 | O2 | C25 | 115.0° | 114.0° |
| O2 | C15 | H22 | 110.6° | 109.5° |
| O2 | C25 | H27 | 109.5° | 109.5° |
| O2 | C25 | H28 | 109.5° | 109.5° |
| O2 | C25 | H29 | 109.5° | 109.5° |
| C14 | O3 | C26 | 117.5° | 114.1° |
| O3 | C14 | H21 | 109.7° | 109.5° |
| O3 | C26 | C27 | 109.2° | 109.5° |
| O3 | C26 | C28 | 109.8° | 109.4° |
| O3 | C26 | H30 | 109.4° | 109.5° |
| C26 | C27 | O4 | 108.0° | 109.4° |
| C27 | C26 | C28 | 111.6° | 109.5° |
| C27 | C26 | H30 | 108.5° | 109.5° |
| C26 | C27 | H31 | 109.9° | 109.5° |
| C26 | C27 | H32 | 109.8° | 109.4° |
| O4 | C27 | H31 | 109.8° | 109.5° |
| O4 | C27 | H32 | 109.8° | 109.5° |
| C27 | O4 | H33 | 109.5° | 114.0° |
| C26 | C28 | O5 | 109.3° | 109.5° |
| C26 | C28 | C16 | 108.7° | 109.2° |
| C28 | C26 | H30 | 108.3° | 109.5° |
| C26 | C28 | H34 | 109.8° | 109.5° |
| O5 | C28 | C16 | 108.4° | 109.5° |
| O5 | C28 | H34 | 111.0° | 109.5° |
| C28 | O5 | H35 | 109.5° | 114.0° |
| C3 | C5 | H10 | 119.9° | 117.5° |
| C3 | C5 | H9 | 119.9° | 117.5° |
| C5 | C3 | H6 | 122.1° | 117.5° |
| C13 | C10 | H14 | 109.0° | 109.5° |
| C13 | C10 | H15 | 109.0° | 109.5° |
| C16 | C28 | H34 | 109.7° | 109.6° |
| C28 | C16 | H23 | 108.3° | 109.5° |
| N2 | C24 | H26 | 128.2° | 127.0° |
| H7 | C4 | H8 | 109.5° | 115.5° |
| H10 | C5 | H9 | 109.4° | 115.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.4° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H27 | C25 | H28 | 109.4° | 109.5° |
| H27 | C25 | H29 | 109.5° | 109.4° |
| H28 | C25 | H29 | 109.5° | 109.5° |
| H31 | C27 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H4 | 119.7° | 120.0° |
| C1 | C2 | N1 | H5 | 119.7° | 120.0° |
| C1 | C2 | N1 | C3 | 123.6° | 89.7° |
| C1 | C2 | N1 | C6 | 76.6° | 90.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | H4 | H5 | 120.9° | 119.9° |
| C2 | N1 | C3 | C6 | 158.2° | 179.7° |
| C2 | N1 | C3 | C4 | 59.0° | 2.9° |
| C2 | N1 | C6 | C7 | 173.8° | 175.3° |
| C2 | N1 | C6 | O6 | 9.6° | 4.7° |
| C2 | N1 | C3 | C5 | 121.0° | 65.7° |
| N1 | C2 | C1 | H1 | 180.0° | 60.0° |
| N1 | C2 | C1 | H2 | 60.0° | 60.0° |
| N1 | C2 | C1 | H3 | 60.0° | 180.0° |
| N1 | C2 | H4 | H5 | 120.9° | 120.1° |
| C2 | N1 | C3 | H6 | 92.2° | 148.6° |
| N1 | C3 | C4 | C5 | 97.2° | 107.5° |
| N1 | C3 | C4 | H6 | 151.8° | 145.0° |
| C3 | N1 | C6 | C7 | 16.4° | 5.0° |
| C3 | N1 | C6 | O6 | 167.1° | 175.1° |
| N1 | C3 | C5 | H6 | 147.3° | 145.0° |
| N1 | C3 | C4 | H7 | 153.3° | 0.1° |
| N1 | C3 | C4 | H8 | 12.3° | 145.0° |
| N1 | C3 | C5 | H10 | 148.1° | 145.0° |
| N1 | C3 | C5 | H9 | 7.5° | 0.0° |
| C3 | N1 | C2 | H4 | 116.7° | 30.3° |
| C3 | N1 | C2 | H5 | 3.9° | 150.3° |
| C3 | C4 | C5 | H7 | 109.4° | 107.5° |
| C3 | C4 | C5 | H8 | 109.4° | 107.5° |
| C4 | C3 | N1 | C6 | 142.8° | 177.4° |
| C4 | C3 | C5 | H6 | 110.5° | 107.5° |
| C3 | C4 | H7 | H8 | 144.8° | 145.7° |
| C4 | C3 | C5 | H10 | 109.7° | 107.5° |
| C4 | C3 | C5 | H9 | 109.7° | 107.5° |
| C5 | C4 | H7 | H8 | 144.8° | 145.6° |
| C4 | C5 | H10 | H9 | 144.3° | 145.7° |
| N1 | C6 | C7 | O6 | 176.5° | 180.0° |
| N1 | C6 | C7 | C8 | 110.9° | 102.0° |
| N1 | C6 | C7 | S1 | 127.0° | 138.0° |
| C6 | N1 | C3 | C5 | 80.8° | 114.0° |
| N1 | C6 | C7 | H11 | 11.5° | 18.0° |
| C6 | N1 | C2 | H4 | 43.1° | 150.0° |
| C6 | N1 | C2 | H5 | 163.7° | 30.0° |
| C6 | N1 | C3 | H6 | 66.0° | 31.7° |
| C6 | C7 | C8 | S1 | 117.6° | 120.0° |
| C6 | C7 | C8 | H11 | 122.6° | 120.0° |
| C6 | C7 | C8 | C9 | 62.6° | 179.3° |
| C6 | C7 | C8 | C11 | 60.6° | 60.8° |
| C6 | C7 | C8 | O1 | 178.0° | 59.3° |
| C6 | C7 | S1 | H11 | 117.6° | 119.9° |
| C6 | C7 | S1 | C14 | 98.4° | 64.8° |
| C7 | C8 | C9 | C11 | 123.4° | 120.0° |
| C7 | C8 | C9 | O1 | 119.8° | 120.0° |
| C7 | C8 | C9 | C10 | 179.2° | 180.0° |
| C7 | C8 | C11 | O1 | 118.4° | 120.0° |
| C7 | C8 | C11 | C12 | 179.9° | 180.0° |
| C8 | C7 | S1 | H11 | 121.2° | 120.0° |
| C8 | C7 | S1 | C14 | 140.4° | 175.1° |
| C8 | C7 | C6 | O6 | 72.5° | 78.0° |
| C7 | C8 | C9 | H12 | 60.5° | 60.0° |
| C7 | C8 | C9 | H13 | 58.8° | 60.0° |
| C7 | C8 | C11 | H16 | 59.5° | 60.0° |
| C7 | C8 | C11 | H17 | 59.8° | 60.0° |
| C7 | C8 | O1 | H20 | 180.0° | 180.0° |
| C8 | C9 | C10 | H12 | 120.4° | 120.0° |
| C8 | C9 | C10 | H13 | 120.4° | 120.0° |
| C9 | C8 | C11 | O1 | 117.4° | 120.0° |
| C9 | C8 | C11 | C12 | 55.6° | 60.0° |
| C9 | C8 | C7 | S1 | 55.0° | 60.7° |
| C8 | C9 | C10 | C13 | 55.6° | 60.0° |
| C9 | C8 | C7 | H11 | 174.7° | 59.3° |
| C8 | C9 | C10 | H14 | 64.7° | 180.0° |
| C8 | C9 | C10 | H15 | 175.8° | 60.0° |
| C8 | C9 | H12 | H13 | 118.9° | 120.0° |
| C9 | C8 | C11 | H16 | 64.7° | 59.9° |
| C9 | C8 | C11 | H17 | 175.9° | 180.0° |
| C9 | C8 | O1 | H20 | 58.2° | 60.0° |
| C10 | C9 | C8 | C11 | 55.8° | 60.0° |
| C9 | C10 | C13 | C12 | 54.4° | 60.0° |
| C9 | C10 | C13 | F1 | 175.2° | 180.0° |
| C9 | C10 | C13 | F2 | 66.8° | 60.0° |
| C10 | C9 | C8 | O1 | 61.1° | 60.0° |
| C9 | C10 | C13 | H14 | 120.3° | 120.0° |
| C9 | C10 | C13 | H15 | 120.3° | 119.9° |
| C9 | C10 | H14 | H15 | 119.2° | 120.0° |
| C10 | C9 | H12 | H13 | 118.8° | 120.0° |
| C8 | C11 | C12 | H16 | 120.3° | 120.0° |
| C8 | C11 | C12 | H17 | 120.3° | 120.0° |
| C8 | C11 | C12 | C13 | 55.3° | 60.0° |
| C11 | C8 | C7 | S1 | 178.2° | 59.3° |
| C11 | C8 | C7 | H11 | 62.1° | 179.3° |
| C11 | C8 | C9 | H12 | 176.1° | 179.9° |
| C11 | C8 | C9 | H13 | 64.6° | 60.0° |
| C8 | C11 | H16 | H17 | 119.0° | 120.1° |
| C8 | C11 | C12 | H18 | 175.6° | 60.0° |
| C8 | C11 | C12 | H19 | 65.0° | 180.0° |
| C11 | C8 | O1 | H20 | 60.5° | 60.0° |
| C11 | C12 | C13 | H18 | 120.3° | 120.0° |
| C11 | C12 | C13 | H19 | 120.2° | 120.0° |
| C11 | C12 | C13 | F1 | 176.0° | 180.0° |
| C11 | C12 | C13 | F2 | 65.3° | 60.0° |
| C12 | C11 | C8 | O1 | 61.8° | 60.0° |
| C11 | C12 | C13 | C10 | 54.4° | 60.0° |
| C12 | C11 | H16 | H17 | 119.0° | 120.0° |
| C11 | C12 | H18 | H19 | 119.2° | 119.9° |
| C12 | C13 | F1 | F2 | 119.9° | 120.0° |
| C12 | C13 | F1 | C10 | 122.5° | 120.0° |
| C12 | C13 | F2 | C10 | 122.0° | 120.1° |
| C12 | C13 | C10 | H14 | 65.9° | 180.0° |
| C12 | C13 | C10 | H15 | 174.7° | 59.9° |
| C13 | C12 | C11 | H16 | 65.0° | 60.0° |
| C13 | C12 | C11 | H17 | 175.7° | 180.0° |
| C13 | C12 | H18 | H19 | 119.2° | 120.1° |
| F1 | C13 | F2 | C10 | 119.2° | 120.0° |
| F1 | C13 | C10 | H14 | 54.9° | 60.1° |
| F1 | C13 | C10 | H15 | 64.5° | 60.0° |
| F1 | C13 | C12 | H18 | 63.7° | 60.0° |
| F1 | C13 | C12 | H19 | 55.8° | 60.0° |
| F2 | C13 | C10 | H14 | 173.0° | 59.9° |
| F2 | C13 | C10 | H15 | 53.5° | 180.0° |
| F2 | C13 | C12 | H18 | 55.0° | 180.0° |
| F2 | C13 | C12 | H19 | 174.5° | 59.9° |
| O1 | C8 | C7 | S1 | 64.3° | 179.3° |
| O1 | C8 | C7 | H11 | 55.4° | 60.7° |
| O1 | C8 | C9 | H12 | 59.3° | 60.0° |
| O1 | C8 | C9 | H13 | 178.6° | 180.0° |
| O1 | C8 | C11 | H16 | 177.9° | 180.0° |
| O1 | C8 | C11 | H17 | 58.6° | 60.0° |
| C7 | S1 | C14 | C15 | 177.7° | 173.6° |
| C7 | S1 | C14 | O3 | 58.8° | 66.5° |
| S1 | C7 | C6 | O6 | 49.5° | 42.1° |
| C7 | S1 | C14 | H21 | 60.1° | 53.5° |
| S1 | C14 | C15 | O3 | 123.6° | 120.0° |
| S1 | C14 | C15 | H21 | 116.0° | 120.0° |
| S1 | C14 | C15 | C16 | 173.6° | 177.6° |
| S1 | C14 | C15 | O2 | 67.8° | 62.5° |
| S1 | C14 | O3 | H21 | 116.6° | 120.0° |
| S1 | C14 | O3 | C26 | 178.3° | 178.8° |
| C14 | S1 | C7 | H11 | 19.2° | 55.1° |
| S1 | C14 | C15 | H22 | 53.6° | 57.7° |
| C14 | C15 | C16 | O2 | 119.8° | 119.9° |
| C14 | C15 | C16 | H22 | 120.0° | 119.9° |
| C14 | C15 | C16 | N2 | 176.3° | 176.9° |
| C14 | C15 | O2 | H22 | 120.5° | 120.2° |
| C14 | C15 | O2 | C25 | 112.2° | 90.3° |
| C15 | C14 | O3 | H21 | 119.6° | 120.0° |
| C15 | C14 | O3 | C26 | 54.4° | 61.2° |
| C14 | C15 | C16 | C28 | 53.8° | 57.0° |
| C14 | C15 | C16 | H23 | 65.0° | 62.9° |
| C15 | C16 | N2 | C28 | 123.0° | 119.6° |
| C15 | C16 | N2 | H23 | 118.3° | 120.2° |
| C15 | C16 | N2 | N3 | 123.2° | 94.9° |
| C16 | C15 | O2 | H22 | 119.2° | 120.1° |
| C16 | C15 | O2 | C25 | 127.6° | 150.0° |
| C16 | C15 | C14 | O3 | 50.0° | 57.6° |
| C15 | C16 | C28 | C26 | 56.8° | 57.0° |
| C15 | C16 | C28 | O5 | 61.8° | 62.9° |
| C15 | C16 | C28 | H23 | 118.7° | 119.8° |
| C15 | C16 | N2 | C24 | 61.4° | 85.0° |
| C15 | C16 | C28 | H34 | 176.9° | 176.9° |
| C16 | C15 | C14 | H21 | 70.4° | 62.4° |
| C16 | N2 | N3 | C24 | 176.3° | 180.0° |
| C16 | N2 | N3 | N4 | 176.7° | 180.0° |
| C16 | N2 | C24 | C17 | 177.5° | 179.9° |
| N2 | C16 | C15 | O2 | 63.9° | 63.2° |
| N2 | C16 | C28 | C26 | 178.9° | 176.9° |
| N2 | C16 | C28 | O5 | 60.3° | 57.0° |
| N2 | C16 | C28 | H23 | 119.2° | 120.3° |
| N2 | C16 | C15 | H22 | 56.2° | 56.9° |
| C16 | N2 | C24 | H26 | 2.5° | 0.0° |
| N2 | C16 | C28 | H34 | 61.0° | 63.2° |
| N2 | N3 | N4 | C17 | 1.5° | 0.0° |
| N3 | N2 | C24 | C17 | 2.1° | 0.0° |
| N3 | N2 | C16 | C28 | 113.8° | 145.5° |
| N3 | N2 | C24 | H26 | 177.9° | 180.0° |
| N3 | N2 | C16 | H23 | 5.0° | 25.3° |
| N3 | N4 | C17 | C18 | 177.3° | 180.0° |
| N3 | N4 | C17 | C24 | 2.8° | 0.0° |
| N4 | N3 | N2 | C24 | 0.4° | 0.0° |
| N4 | C17 | C18 | C24 | 173.4° | 180.0° |
| N4 | C17 | C18 | C19 | 18.3° | 0.0° |
| N4 | C17 | C18 | C21 | 159.6° | 179.9° |
| N4 | C17 | C24 | N2 | 3.0° | 0.0° |
| N4 | C17 | C24 | H26 | 177.0° | 180.0° |
| C17 | C18 | C19 | C21 | 177.8° | 180.0° |
| C17 | C18 | C19 | C20 | 179.6° | 180.0° |
| C17 | C18 | C21 | C22 | 178.7° | 179.7° |
| C18 | C17 | C24 | N2 | 177.2° | 180.0° |
| C17 | C18 | C21 | H25 | 1.3° | 0.4° |
| C18 | C17 | C24 | H26 | 2.8° | 0.0° |
| C17 | C18 | C19 | H24 | 0.4° | 0.0° |
| C18 | C19 | C20 | H24 | 180.0° | 180.0° |
| C18 | C19 | C20 | F3 | 176.4° | 180.0° |
| C19 | C18 | C21 | C22 | 3.6° | 0.2° |
| C19 | C18 | C17 | C24 | 168.3° | 180.0° |
| C18 | C19 | C20 | C23 | 3.6° | 0.3° |
| C19 | C18 | C21 | H25 | 176.4° | 179.7° |
| C19 | C20 | F3 | C23 | 172.9° | 179.7° |
| C20 | C19 | C18 | C21 | 2.7° | 0.0° |
| C19 | C20 | C23 | C22 | 5.5° | 0.3° |
| C19 | C20 | C23 | F5 | 179.7° | 179.7° |
| F3 | C20 | C23 | C22 | 178.5° | 180.0° |
| F3 | C20 | C23 | F5 | 6.8° | 0.0° |
| F3 | C20 | C19 | H24 | 3.6° | 0.1° |
| C18 | C21 | C22 | H25 | 180.0° | 179.9° |
| C18 | C21 | C22 | F4 | 176.3° | 180.0° |
| C18 | C21 | C22 | C23 | 5.4° | 0.3° |
| C21 | C18 | C17 | C24 | 13.8° | 0.1° |
| C21 | C18 | C19 | H24 | 177.4° | 180.0° |
| C21 | C22 | F4 | C23 | 170.9° | 179.7° |
| C21 | C22 | C23 | F5 | 178.8° | 180.0° |
| C21 | C22 | C23 | C20 | 6.5° | 0.0° |
| F4 | C22 | C23 | F5 | 7.8° | 0.3° |
| F4 | C22 | C23 | C20 | 177.4° | 179.8° |
| F4 | C22 | C21 | H25 | 3.7° | 0.1° |
| C22 | C23 | F5 | C20 | 174.8° | 179.9° |
| C23 | C22 | C21 | H25 | 174.6° | 179.6° |
| C17 | C24 | N2 | H26 | 180.0° | 179.9° |
| O2 | C15 | C14 | O3 | 168.6° | 177.5° |
| O2 | C15 | C16 | C28 | 173.6° | 176.9° |
| O2 | C15 | C14 | H21 | 48.2° | 57.5° |
| O2 | C15 | C16 | H23 | 54.8° | 57.0° |
| C15 | O2 | C25 | H27 | 180.0° | 60.0° |
| C15 | O2 | C25 | H28 | 60.0° | 60.0° |
| C15 | O2 | C25 | H29 | 60.0° | 180.0° |
| C25 | O2 | C15 | H22 | 8.4° | 29.9° |
| O2 | C25 | H27 | H28 | 120.0° | 120.0° |
| O2 | C25 | H27 | H29 | 120.0° | 120.0° |
| O2 | C25 | H28 | H29 | 120.0° | 120.0° |
| C14 | O3 | C26 | C27 | 179.3° | 178.8° |
| C14 | O3 | C26 | C28 | 58.0° | 61.2° |
| O3 | C14 | C15 | H22 | 70.0° | 62.3° |
| C14 | O3 | C26 | H30 | 60.7° | 58.8° |
| O3 | C26 | C27 | C28 | 121.5° | 119.9° |
| O3 | C26 | C27 | H30 | 119.2° | 120.0° |
| O3 | C26 | C27 | O4 | 59.8° | 65.0° |
| O3 | C26 | C28 | H30 | 119.5° | 120.0° |
| O3 | C26 | C28 | O5 | 61.7° | 62.3° |
| O3 | C26 | C28 | C16 | 56.4° | 57.6° |
| O3 | C26 | C28 | H34 | 176.3° | 177.6° |
| C26 | O3 | C14 | H21 | 65.2° | 58.8° |
| O3 | C26 | C27 | H31 | 179.6° | 175.0° |
| O3 | C26 | C27 | H32 | 60.0° | 55.0° |
| C26 | C27 | O4 | H31 | 119.8° | 120.0° |
| C26 | C27 | O4 | H32 | 119.8° | 119.9° |
| C27 | C26 | C28 | H30 | 119.3° | 120.0° |
| C27 | C26 | C28 | O5 | 59.6° | 57.7° |
| C27 | C26 | C28 | C16 | 177.6° | 177.6° |
| C27 | C26 | C28 | H34 | 62.4° | 62.4° |
| C26 | C27 | H31 | H32 | 120.7° | 120.0° |
| C26 | C27 | O4 | H33 | 180.0° | 180.0° |
| O4 | C27 | C26 | C28 | 178.7° | 175.1° |
| O4 | C27 | C26 | H30 | 59.5° | 55.1° |
| O4 | C27 | H31 | H32 | 120.7° | 120.1° |
| C26 | C28 | O5 | C16 | 118.3° | 119.7° |
| C26 | C28 | O5 | H34 | 121.3° | 120.1° |
| C26 | C28 | C16 | H34 | 120.0° | 120.0° |
| C26 | C28 | C16 | H23 | 61.9° | 62.9° |
| C28 | C26 | C27 | H31 | 58.9° | 55.1° |
| C28 | C26 | C27 | H32 | 61.5° | 64.9° |
| C26 | C28 | O5 | H35 | 180.0° | 60.0° |
| O5 | C28 | C16 | H34 | 121.3° | 120.1° |
| O5 | C28 | C26 | H30 | 178.9° | 177.7° |
| O5 | C28 | C16 | H23 | 179.4° | 177.2° |
| O6 | C6 | C7 | H11 | 165.1° | 162.0° |
| C3 | C5 | H10 | H9 | 144.3° | 145.7° |
| C13 | C10 | H14 | H15 | 119.1° | 120.1° |
| C13 | C10 | C9 | H12 | 176.0° | 180.0° |
| C13 | C10 | C9 | H13 | 64.8° | 60.0° |
| C10 | C13 | C12 | H18 | 174.7° | 59.9° |
| C10 | C13 | C12 | H19 | 65.8° | 180.0° |
| C28 | C16 | N2 | C24 | 61.6° | 34.6° |
| C28 | C16 | C15 | H22 | 66.2° | 63.0° |
| C16 | C28 | C26 | H30 | 63.1° | 62.4° |
| C16 | C28 | O5 | H35 | 61.7° | 179.7° |
| C24 | N2 | C16 | H23 | 179.7° | 154.7° |
| C23 | C20 | C19 | H24 | 176.5° | 179.8° |
| H7 | C4 | C5 | H10 | 0.3° | 145.0° |
| H7 | C4 | C5 | H9 | 140.9° | 0.0° |
| H7 | C4 | C3 | H6 | 1.6° | 145.0° |
| H8 | C4 | C5 | H10 | 140.9° | 0.0° |
| H8 | C4 | C5 | H9 | 0.2° | 145.0° |
| H8 | C4 | C3 | H6 | 139.5° | 0.0° |
| H10 | C5 | C3 | H6 | 0.8° | 0.0° |
| H9 | C5 | C3 | H6 | 139.8° | 145.0° |
| H14 | C10 | C9 | H12 | 55.7° | 60.0° |
| H14 | C10 | C9 | H13 | 174.9° | 60.0° |
| H15 | C10 | C9 | H12 | 63.8° | 60.1° |
| H15 | C10 | C9 | H13 | 55.4° | 180.0° |
| H22 | C15 | C14 | H21 | 169.6° | 177.7° |
| H22 | C15 | C16 | H23 | 174.9° | 177.2° |
| H30 | C26 | C28 | H34 | 56.9° | 57.6° |
| H30 | C26 | C27 | H31 | 60.3° | 64.9° |
| H30 | C26 | C27 | H32 | 179.2° | 175.1° |
| H34 | C28 | C16 | H23 | 58.1° | 57.1° |
| H34 | C28 | O5 | H35 | 58.8° | 60.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 60.3° | 180.0° |
| H1 | C1 | C2 | H5 | 60.3° | 60.1° |
| H2 | C1 | C2 | H4 | 59.7° | 60.0° |
| H2 | C1 | C2 | H5 | 179.7° | 179.9° |
| H3 | C1 | C2 | H4 | 179.7° | 59.9° |
| H3 | C1 | C2 | H5 | 59.7° | 60.0° |
| H16 | C11 | C12 | H18 | 55.2° | 180.0° |
| H16 | C11 | C12 | H19 | 174.7° | 60.0° |
| H17 | C11 | C12 | H18 | 64.1° | 60.0° |
| H17 | C11 | C12 | H19 | 55.4° | 60.0° |
| H27 | C25 | H28 | H29 | 120.0° | 120.0° |
| H31 | C27 | O4 | H33 | 60.2° | 60.1° |
| H32 | C27 | O4 | H33 | 60.2° | 60.0° |
