KHF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C22 | sing | 1.40Å | 1.32Å | |
| F3 | C22 | sing | 1.40Å | 1.32Å | |
| C22 | F1 | sing | 1.40Å | 1.32Å | |
| C22 | O4 | sing | 1.43Å | 1.33Å | |
| O4 | C21 | sing | 1.36Å | 1.42Å | |
| C23 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C16 | sing | 1.48Å | 1.47Å | |
| N3 | C16 | sing | 1.38Å | 1.34Å | |
| N3 | C17 | sing | 1.35Å | 1.36Å | |
| C16 | N2 | doub | 1.30Å | 1.31Å | |
| C17 | O3 | doub | 1.21Å | 1.21Å | |
| C17 | C13 | sing | 1.51Å | 1.51Å | |
| N2 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | N1 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C11 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| O6 | C26 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C10 | S1 | sing | 1.81Å | 1.78Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| C27 | C26 | sing | 1.52Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | N4 | sing | 1.47Å | 1.50Å | |
| C26 | N5 | sing | 1.35Å | 1.37Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | C4 | sing | 1.40Å | 1.43Å | |
| N4 | C25 | sing | 1.35Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| N5 | C25 | sing | 1.34Å | 1.37Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | O5 | doub | 1.22Å | 1.21Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.08Å | 1.08Å | |
| C5 | H25 | sing | 1.08Å | 1.08Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| C7 | H27 | sing | 1.09Å | 1.10Å | |
| C7 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| N3 | H31 | sing | 0.97Å | 1.00Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C22 | F3 | 106.7° | 109.5° |
| F2 | C22 | F1 | 107.6° | 109.5° |
| F2 | C22 | O4 | 112.9° | 109.5° |
| F3 | C22 | F1 | 106.5° | 109.5° |
| F3 | C22 | O4 | 110.3° | 109.5° |
| F1 | C22 | O4 | 112.5° | 109.4° |
| C22 | O4 | C21 | 119.5° | 117.0° |
| O4 | C21 | C23 | 121.4° | 119.9° |
| O4 | C21 | C20 | 119.0° | 119.9° |
| C21 | C23 | C24 | 120.2° | 120.1° |
| C23 | C21 | C20 | 119.6° | 120.2° |
| C21 | C23 | H16 | 119.9° | 119.9° |
| C23 | C24 | C18 | 120.5° | 119.9° |
| C24 | C23 | H16 | 119.9° | 120.0° |
| C23 | C24 | H17 | 119.8° | 120.0° |
| C21 | C20 | C19 | 120.1° | 120.1° |
| C21 | C20 | H15 | 120.0° | 120.0° |
| C24 | C18 | C19 | 119.1° | 119.9° |
| C24 | C18 | C16 | 120.4° | 120.0° |
| C18 | C24 | H17 | 119.7° | 120.1° |
| C20 | C19 | C18 | 120.5° | 119.9° |
| C20 | C19 | H14 | 119.7° | 120.1° |
| C19 | C20 | H15 | 119.9° | 119.9° |
| C19 | C18 | C16 | 120.5° | 120.1° |
| C18 | C19 | H14 | 119.8° | 120.1° |
| C18 | C16 | N3 | 123.7° | 123.6° |
| C18 | C16 | N2 | 123.4° | 123.7° |
| C16 | N3 | C17 | 109.3° | 110.6° |
| N3 | C16 | N2 | 112.9° | 112.7° |
| C16 | N3 | H31 | 125.4° | 124.7° |
| N3 | C17 | O3 | 126.6° | 127.5° |
| N3 | C17 | C13 | 107.6° | 105.0° |
| C17 | N3 | H31 | 125.3° | 124.7° |
| C16 | N2 | C13 | 109.0° | 107.4° |
| O3 | C17 | C13 | 125.8° | 127.6° |
| C17 | C13 | N2 | 101.0° | 104.4° |
| C17 | C13 | C14 | 110.7° | 110.3° |
| C17 | C13 | C12 | 111.6° | 110.3° |
| N2 | C13 | C14 | 111.5° | 110.5° |
| N2 | C13 | C12 | 111.2° | 110.5° |
| C14 | C13 | C12 | 110.5° | 110.7° |
| C13 | C14 | C15 | 111.7° | 109.4° |
| C13 | C14 | H10 | 108.9° | 109.5° |
| C13 | C14 | H11 | 108.9° | 109.5° |
| C13 | C12 | C11 | 111.3° | 109.4° |
| C13 | C12 | H8 | 109.0° | 109.5° |
| C13 | C12 | H9 | 109.1° | 109.4° |
| C14 | C15 | N1 | 110.3° | 108.7° |
| C15 | C14 | H10 | 108.9° | 109.5° |
| C15 | C14 | H11 | 108.9° | 109.5° |
| C14 | C15 | H12 | 109.3° | 109.6° |
| C14 | C15 | H13 | 109.2° | 109.6° |
| C15 | N1 | C11 | 112.5° | 118.8° |
| C15 | N1 | S1 | 116.0° | 120.6° |
| N1 | C15 | H12 | 109.3° | 109.6° |
| N1 | C15 | H13 | 109.2° | 109.6° |
| C12 | C11 | N1 | 109.7° | 108.7° |
| C12 | C11 | H6 | 109.4° | 109.6° |
| C12 | C11 | H7 | 109.4° | 109.7° |
| C11 | C12 | H8 | 109.0° | 109.5° |
| C11 | C12 | H9 | 109.0° | 109.5° |
| C28 | C27 | C26 | 110.8° | 110.6° |
| C28 | C27 | C29 | 111.1° | 110.6° |
| C28 | C27 | N4 | 110.4° | 110.8° |
| C27 | C28 | H18 | 109.5° | 109.5° |
| C27 | C28 | H19 | 109.5° | 109.4° |
| C27 | C28 | H20 | 109.5° | 109.5° |
| C11 | N1 | S1 | 116.2° | 120.6° |
| N1 | C11 | H6 | 109.4° | 109.6° |
| N1 | C11 | H7 | 109.4° | 109.6° |
| N1 | S1 | O2 | 106.8° | 104.3° |
| N1 | S1 | C10 | 107.4° | 104.4° |
| N1 | S1 | O1 | 106.8° | 104.3° |
| O6 | C26 | C27 | 126.2° | 127.2° |
| O6 | C26 | N5 | 126.2° | 127.1° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C1 | C2 | C8 | 121.1° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| O2 | S1 | C10 | 108.0° | 110.6° |
| O2 | S1 | O1 | 119.3° | 121.0° |
| S1 | C10 | C9 | 112.5° | 109.5° |
| C10 | S1 | O1 | 108.0° | 110.5° |
| S1 | C10 | H4 | 108.7° | 109.5° |
| S1 | C10 | H5 | 108.7° | 109.5° |
| C10 | C9 | C8 | 114.2° | 109.5° |
| C9 | C10 | H4 | 108.7° | 109.5° |
| C9 | C10 | H5 | 108.7° | 109.5° |
| C10 | C9 | H29 | 108.3° | 109.4° |
| C10 | C9 | H30 | 108.3° | 109.5° |
| C26 | C27 | C29 | 110.4° | 110.6° |
| C26 | C27 | N4 | 100.6° | 103.6° |
| C27 | C26 | N5 | 107.6° | 105.7° |
| C29 | C27 | N4 | 113.1° | 110.6° |
| C27 | C29 | H21 | 109.5° | 109.5° |
| C27 | C29 | H22 | 109.4° | 109.5° |
| C27 | C29 | H23 | 109.5° | 109.5° |
| C27 | N4 | C4 | 123.5° | 126.7° |
| C27 | N4 | C25 | 111.3° | 106.7° |
| C26 | N5 | C25 | 113.1° | 111.6° |
| C26 | N5 | H32 | 123.5° | 124.2° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C3 | C2 | C8 | 119.5° | 120.1° |
| C2 | C3 | H24 | 119.9° | 120.1° |
| C3 | C4 | N4 | 119.3° | 120.1° |
| C3 | C4 | C5 | 120.7° | 119.9° |
| C4 | C3 | H24 | 119.9° | 120.0° |
| C2 | C8 | C9 | 120.0° | 119.9° |
| C2 | C8 | C6 | 119.9° | 120.2° |
| C4 | N4 | C25 | 125.1° | 126.7° |
| N4 | C4 | C5 | 120.1° | 120.0° |
| N4 | C25 | N5 | 107.3° | 112.4° |
| N4 | C25 | O5 | 127.4° | 123.8° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C4 | C5 | H25 | 120.0° | 120.0° |
| C9 | C8 | C6 | 120.0° | 119.9° |
| C8 | C9 | H29 | 108.3° | 109.5° |
| C8 | C9 | H30 | 108.3° | 109.5° |
| C8 | C6 | C5 | 119.6° | 120.1° |
| C8 | C6 | C7 | 121.0° | 120.0° |
| N5 | C25 | O5 | 125.3° | 123.8° |
| C25 | N5 | H32 | 123.4° | 124.1° |
| C5 | C6 | C7 | 119.5° | 120.0° |
| C6 | C5 | H25 | 119.9° | 120.1° |
| C6 | C7 | H26 | 109.5° | 109.5° |
| C6 | C7 | H27 | 109.5° | 109.4° |
| C6 | C7 | H28 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H6 | C11 | H7 | 109.5° | 109.6° |
| H8 | C12 | H9 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.8° |
| H18 | C28 | H19 | 109.4° | 109.4° |
| H18 | C28 | H20 | 109.4° | 109.5° |
| H19 | C28 | H20 | 109.5° | 109.5° |
| H21 | C29 | H22 | 109.5° | 109.4° |
| H21 | C29 | H23 | 109.4° | 109.5° |
| H22 | C29 | H23 | 109.5° | 109.5° |
| H26 | C7 | H27 | 109.4° | 109.5° |
| H26 | C7 | H28 | 109.5° | 109.5° |
| H27 | C7 | H28 | 109.5° | 109.5° |
| H29 | C9 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C22 | F3 | F1 | 114.7° | 120.0° |
| F2 | C22 | F3 | O4 | 123.0° | 120.0° |
| F2 | C22 | F1 | O4 | 125.0° | 120.0° |
| F2 | C22 | O4 | C21 | 64.2° | 60.0° |
| F3 | C22 | F1 | O4 | 121.0° | 120.0° |
| F3 | C22 | O4 | C21 | 176.6° | 180.0° |
| F1 | C22 | O4 | C21 | 57.8° | 60.0° |
| C22 | O4 | C21 | C23 | 8.5° | 0.0° |
| C22 | O4 | C21 | C20 | 172.2° | 179.9° |
| O4 | C21 | C23 | C20 | 179.4° | 180.0° |
| O4 | C21 | C23 | C24 | 179.9° | 179.8° |
| O4 | C21 | C20 | C19 | 179.9° | 180.0° |
| O4 | C21 | C20 | H15 | 0.1° | 0.1° |
| O4 | C21 | C23 | H16 | 0.1° | 0.0° |
| C21 | C23 | C24 | H16 | 180.0° | 179.8° |
| C21 | C23 | C24 | C18 | 0.3° | 0.5° |
| C23 | C21 | C20 | C19 | 0.6° | 0.0° |
| C23 | C21 | C20 | H15 | 179.4° | 180.0° |
| C21 | C23 | C24 | H17 | 179.7° | 180.0° |
| C24 | C23 | C21 | C20 | 0.6° | 0.2° |
| C23 | C24 | C18 | H17 | 180.0° | 179.4° |
| C23 | C24 | C18 | C19 | 0.1° | 0.6° |
| C23 | C24 | C18 | C16 | 180.0° | 179.8° |
| C21 | C20 | C19 | H15 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C21 | C20 | C19 | H14 | 179.7° | 179.9° |
| C20 | C21 | C23 | H16 | 179.5° | 180.0° |
| C24 | C18 | C19 | C20 | 0.0° | 0.3° |
| C24 | C18 | C19 | C16 | 180.0° | 179.7° |
| C24 | C18 | C16 | N3 | 7.8° | 179.7° |
| C24 | C18 | C16 | N2 | 174.3° | 0.3° |
| C24 | C18 | C19 | H14 | 180.0° | 179.8° |
| C18 | C24 | C23 | H16 | 179.7° | 179.7° |
| C20 | C19 | C18 | H14 | 180.0° | 179.9° |
| C20 | C19 | C18 | C16 | 180.0° | 180.0° |
| C19 | C18 | C16 | N3 | 172.2° | 0.0° |
| C19 | C18 | C16 | N2 | 5.7° | 180.0° |
| C18 | C19 | C20 | H15 | 179.7° | 179.9° |
| C19 | C18 | C24 | H17 | 180.0° | 180.0° |
| C18 | C16 | N3 | N2 | 178.1° | 180.0° |
| C18 | C16 | N3 | C17 | 173.5° | 180.0° |
| C18 | C16 | N2 | C13 | 174.3° | 180.0° |
| C16 | C18 | C19 | H14 | 0.0° | 0.1° |
| C16 | C18 | C24 | H17 | 0.0° | 0.3° |
| C18 | C16 | N3 | H31 | 6.5° | 0.0° |
| C16 | N3 | C17 | H31 | 180.0° | 180.0° |
| C16 | N3 | C17 | O3 | 176.8° | 180.0° |
| C16 | N3 | C17 | C13 | 3.4° | 0.0° |
| N3 | C16 | N2 | C13 | 3.8° | 0.0° |
| C17 | N3 | C16 | N2 | 4.6° | 0.0° |
| N3 | C17 | O3 | C13 | 179.8° | 180.0° |
| N3 | C17 | C13 | N2 | 1.1° | 0.0° |
| N3 | C17 | C13 | C14 | 117.1° | 118.7° |
| N3 | C17 | C13 | C12 | 119.4° | 118.7° |
| C16 | N2 | C13 | C17 | 1.5° | 0.0° |
| C16 | N2 | C13 | C14 | 119.1° | 118.6° |
| C16 | N2 | C13 | C12 | 117.0° | 118.5° |
| N2 | C16 | N3 | H31 | 175.4° | 180.0° |
| O3 | C17 | C13 | N2 | 179.0° | 179.9° |
| O3 | C17 | C13 | C14 | 62.8° | 61.2° |
| O3 | C17 | C13 | C12 | 60.7° | 61.3° |
| O3 | C17 | N3 | H31 | 3.2° | 0.0° |
| C17 | C13 | N2 | C14 | 117.6° | 118.6° |
| C17 | C13 | N2 | C12 | 118.5° | 118.6° |
| C17 | C13 | C14 | C12 | 124.1° | 122.3° |
| C17 | C13 | C14 | C15 | 175.8° | 177.6° |
| C17 | C13 | C12 | C11 | 176.4° | 177.6° |
| C17 | C13 | C12 | H8 | 63.3° | 62.4° |
| C17 | C13 | C12 | H9 | 56.2° | 57.6° |
| C17 | C13 | C14 | H10 | 55.5° | 62.4° |
| C17 | C13 | C14 | H11 | 63.9° | 57.6° |
| C13 | C17 | N3 | H31 | 176.7° | 180.0° |
| N2 | C13 | C14 | C12 | 124.3° | 122.8° |
| N2 | C13 | C14 | C15 | 72.6° | 62.7° |
| N2 | C13 | C12 | C11 | 71.6° | 62.7° |
| N2 | C13 | C12 | H8 | 48.7° | 177.3° |
| N2 | C13 | C12 | H9 | 168.2° | 57.3° |
| N2 | C13 | C14 | H10 | 167.1° | 177.3° |
| N2 | C13 | C14 | H11 | 47.7° | 57.3° |
| C13 | C14 | C15 | H10 | 120.3° | 120.0° |
| C13 | C14 | C15 | H11 | 120.3° | 120.0° |
| C13 | C14 | C15 | N1 | 54.5° | 53.9° |
| C14 | C13 | C12 | C11 | 52.8° | 60.1° |
| C14 | C13 | C12 | H8 | 173.1° | 59.9° |
| C14 | C13 | C12 | H9 | 67.4° | 180.0° |
| C13 | C14 | H10 | H11 | 119.0° | 120.0° |
| C13 | C14 | C15 | H12 | 174.6° | 173.6° |
| C13 | C14 | C15 | H13 | 65.6° | 65.9° |
| C12 | C13 | C14 | C15 | 51.7° | 60.1° |
| C13 | C12 | C11 | H8 | 120.3° | 120.0° |
| C13 | C12 | C11 | H9 | 120.3° | 119.9° |
| C13 | C12 | C11 | N1 | 56.7° | 53.9° |
| C13 | C12 | C11 | H6 | 63.3° | 65.9° |
| C13 | C12 | C11 | H7 | 176.7° | 173.7° |
| C13 | C12 | H8 | H9 | 119.2° | 120.0° |
| C12 | C13 | C14 | H10 | 68.6° | 59.9° |
| C12 | C13 | C14 | H11 | 172.0° | 179.9° |
| C14 | C15 | N1 | H12 | 120.1° | 119.8° |
| C14 | C15 | N1 | H13 | 120.1° | 119.7° |
| C14 | C15 | N1 | C11 | 59.5° | 54.1° |
| C14 | C15 | N1 | S1 | 163.3° | 125.9° |
| C15 | C14 | H10 | H11 | 119.0° | 120.0° |
| C14 | C15 | H12 | H13 | 119.6° | 120.4° |
| C15 | N1 | C11 | C12 | 60.6° | 54.1° |
| C15 | N1 | C11 | S1 | 137.1° | 180.0° |
| C15 | N1 | S1 | O2 | 46.6° | 26.1° |
| C15 | N1 | S1 | C10 | 69.1° | 90.0° |
| C15 | N1 | S1 | O1 | 175.3° | 153.9° |
| C15 | N1 | C11 | H6 | 59.5° | 65.7° |
| C15 | N1 | C11 | H7 | 179.4° | 174.0° |
| N1 | C15 | C14 | H10 | 65.8° | 66.1° |
| N1 | C15 | C14 | H11 | 174.8° | 173.9° |
| N1 | C15 | H12 | H13 | 119.6° | 120.4° |
| C12 | C11 | N1 | H6 | 120.0° | 119.8° |
| C12 | C11 | N1 | H7 | 120.0° | 119.9° |
| C12 | C11 | N1 | S1 | 162.3° | 125.9° |
| C12 | C11 | H6 | H7 | 119.9° | 120.5° |
| C11 | C12 | H8 | H9 | 119.1° | 120.0° |
| C28 | C27 | C26 | O6 | 61.0° | 61.4° |
| C28 | C27 | C26 | C29 | 123.5° | 122.8° |
| C28 | C27 | C26 | N4 | 116.8° | 118.7° |
| C28 | C27 | C29 | N4 | 124.8° | 123.1° |
| C28 | C27 | C26 | N5 | 119.1° | 118.7° |
| C28 | C27 | N4 | C4 | 57.7° | 61.6° |
| C28 | C27 | N4 | C25 | 119.4° | 118.4° |
| C27 | C28 | H18 | H19 | 120.0° | 119.9° |
| C27 | C28 | H18 | H20 | 120.0° | 120.1° |
| C27 | C28 | H19 | H20 | 120.0° | 120.0° |
| C28 | C27 | C29 | H21 | 180.0° | 61.3° |
| C28 | C27 | C29 | H22 | 60.0° | 58.6° |
| C28 | C27 | C29 | H23 | 60.0° | 178.6° |
| C11 | N1 | S1 | O2 | 177.8° | 153.9° |
| C11 | N1 | S1 | C10 | 66.5° | 90.0° |
| C11 | N1 | S1 | O1 | 49.1° | 26.1° |
| N1 | C11 | H6 | H7 | 119.9° | 120.3° |
| N1 | C11 | C12 | H8 | 177.0° | 66.1° |
| N1 | C11 | C12 | H9 | 63.6° | 173.8° |
| C11 | N1 | C15 | H12 | 179.7° | 173.9° |
| C11 | N1 | C15 | H13 | 60.6° | 65.6° |
| N1 | S1 | O2 | C10 | 115.3° | 111.7° |
| N1 | S1 | O2 | O1 | 121.1° | 116.7° |
| N1 | S1 | C10 | O1 | 114.8° | 111.6° |
| N1 | S1 | C10 | C9 | 177.7° | 180.0° |
| N1 | S1 | C10 | H4 | 61.9° | 60.0° |
| N1 | S1 | C10 | H5 | 57.2° | 60.0° |
| S1 | N1 | C11 | H6 | 77.7° | 114.3° |
| S1 | N1 | C11 | H7 | 42.3° | 6.0° |
| S1 | N1 | C15 | H12 | 43.2° | 6.2° |
| S1 | N1 | C15 | H13 | 76.6° | 114.3° |
| O6 | C26 | C27 | N5 | 180.0° | 179.9° |
| O6 | C26 | C27 | C29 | 62.5° | 61.4° |
| O6 | C26 | C27 | N4 | 177.8° | 179.9° |
| O6 | C26 | N5 | C25 | 178.4° | 180.0° |
| O6 | C26 | N5 | H32 | 1.6° | 0.0° |
| C1 | C2 | C3 | C8 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 179.3° | 180.0° |
| C1 | C2 | C8 | C9 | 0.1° | 0.0° |
| C1 | C2 | C8 | C6 | 179.9° | 179.7° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H24 | 0.7° | 0.1° |
| O2 | S1 | C10 | O1 | 130.3° | 136.8° |
| O2 | S1 | C10 | C9 | 67.5° | 68.4° |
| O2 | S1 | C10 | H4 | 53.0° | 51.6° |
| O2 | S1 | C10 | H5 | 172.1° | 171.6° |
| S1 | C10 | C9 | H4 | 120.5° | 120.0° |
| S1 | C10 | C9 | H5 | 120.4° | 120.0° |
| S1 | C10 | C9 | C8 | 177.7° | 180.0° |
| S1 | C10 | H4 | H5 | 118.6° | 120.0° |
| S1 | C10 | C9 | H29 | 61.6° | 60.0° |
| S1 | C10 | C9 | H30 | 57.0° | 60.0° |
| C9 | C10 | S1 | O1 | 62.8° | 68.4° |
| C10 | C9 | C8 | C2 | 89.0° | 90.0° |
| C10 | C9 | C8 | H29 | 120.7° | 120.0° |
| C10 | C9 | C8 | H30 | 120.7° | 120.0° |
| C10 | C9 | C8 | C6 | 91.0° | 89.7° |
| C9 | C10 | H4 | H5 | 118.6° | 120.0° |
| C10 | C9 | H29 | H30 | 117.8° | 120.0° |
| O1 | S1 | C10 | H4 | 176.8° | 171.6° |
| O1 | S1 | C10 | H5 | 57.6° | 51.6° |
| C26 | C27 | C29 | N4 | 111.9° | 114.1° |
| C26 | C27 | N4 | C4 | 174.8° | 179.8° |
| C26 | C27 | N4 | C25 | 2.3° | 0.2° |
| C27 | C26 | N5 | C25 | 1.6° | 0.1° |
| C26 | C27 | C28 | H18 | 180.0° | 58.6° |
| C26 | C27 | C28 | H19 | 60.0° | 178.5° |
| C26 | C27 | C28 | H20 | 60.0° | 61.5° |
| C26 | C27 | C29 | H21 | 56.7° | 61.5° |
| C26 | C27 | C29 | H22 | 63.3° | 178.6° |
| C26 | C27 | C29 | H23 | 176.7° | 58.5° |
| C27 | C26 | N5 | H32 | 178.4° | 179.9° |
| C29 | C27 | C26 | N5 | 117.5° | 118.5° |
| C29 | C27 | N4 | C4 | 67.4° | 61.4° |
| C29 | C27 | N4 | C25 | 115.5° | 118.6° |
| C29 | C27 | C28 | H18 | 56.9° | 178.6° |
| C29 | C27 | C28 | H19 | 63.1° | 58.7° |
| C29 | C27 | C28 | H20 | 176.9° | 61.4° |
| C27 | C29 | H21 | H22 | 120.0° | 119.9° |
| C27 | C29 | H21 | H23 | 120.0° | 120.1° |
| C27 | C29 | H22 | H23 | 120.0° | 120.1° |
| N4 | C27 | C26 | N5 | 2.3° | 0.0° |
| C27 | N4 | C4 | C3 | 106.4° | 180.0° |
| C27 | N4 | C4 | C25 | 176.7° | 180.0° |
| C27 | N4 | C4 | C5 | 75.1° | 0.0° |
| C27 | N4 | C25 | N5 | 1.5° | 0.2° |
| C27 | N4 | C25 | O5 | 179.1° | 180.0° |
| N4 | C27 | C28 | H18 | 69.4° | 55.7° |
| N4 | C27 | C28 | H19 | 170.6° | 64.3° |
| N4 | C27 | C28 | H20 | 50.6° | 175.7° |
| N4 | C27 | C29 | H21 | 55.1° | 175.7° |
| N4 | C27 | C29 | H22 | 175.2° | 64.5° |
| N4 | C27 | C29 | H23 | 64.8° | 55.6° |
| C26 | N5 | C25 | N4 | 0.1° | 0.2° |
| C26 | N5 | C25 | H32 | 180.0° | 180.0° |
| C26 | N5 | C25 | O5 | 179.3° | 180.0° |
| C2 | C3 | C4 | H24 | 180.0° | 179.9° |
| C2 | C3 | C4 | N4 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C3 | C2 | C8 | C9 | 179.9° | 179.8° |
| C3 | C2 | C8 | C6 | 0.1° | 0.5° |
| C3 | C2 | C1 | H1 | 90.0° | 89.8° |
| C3 | C2 | C1 | H2 | 150.0° | 30.2° |
| C3 | C2 | C1 | H3 | 30.0° | 150.2° |
| C4 | C3 | C2 | C8 | 0.7° | 0.2° |
| C3 | C4 | N4 | C5 | 178.5° | 180.0° |
| C3 | C4 | N4 | C25 | 70.3° | 0.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C3 | C4 | C5 | H25 | 178.8° | 180.0° |
| C2 | C8 | C9 | C6 | 180.0° | 179.7° |
| C2 | C8 | C6 | C5 | 0.1° | 0.6° |
| C2 | C8 | C6 | C7 | 179.9° | 179.8° |
| C8 | C2 | C1 | H1 | 90.0° | 90.0° |
| C8 | C2 | C1 | H2 | 30.0° | 150.0° |
| C8 | C2 | C1 | H3 | 150.0° | 30.0° |
| C8 | C2 | C3 | H24 | 179.3° | 179.7° |
| C2 | C8 | C9 | H29 | 150.3° | 30.0° |
| C2 | C8 | C9 | H30 | 31.7° | 150.0° |
| C4 | N4 | C25 | N5 | 175.6° | 179.8° |
| N4 | C4 | C5 | C6 | 179.7° | 180.0° |
| C4 | N4 | C25 | O5 | 3.8° | 0.0° |
| N4 | C4 | C3 | H24 | 0.3° | 0.0° |
| N4 | C4 | C5 | H25 | 0.3° | 0.0° |
| C25 | N4 | C4 | C5 | 108.2° | 180.0° |
| N4 | C25 | N5 | O5 | 179.4° | 179.7° |
| N4 | C25 | N5 | H32 | 179.9° | 179.8° |
| C4 | C5 | C6 | C8 | 0.7° | 0.3° |
| C4 | C5 | C6 | H25 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.5° | 180.0° |
| C5 | C4 | C3 | H24 | 178.7° | 179.9° |
| C9 | C8 | C6 | C5 | 179.9° | 179.8° |
| C9 | C8 | C6 | C7 | 0.1° | 0.1° |
| C8 | C9 | C10 | H4 | 57.3° | 60.0° |
| C8 | C9 | C10 | H5 | 61.8° | 60.0° |
| C8 | C9 | H29 | H30 | 117.9° | 120.0° |
| C8 | C6 | C5 | C7 | 179.8° | 179.7° |
| C8 | C6 | C5 | H25 | 179.3° | 179.7° |
| C8 | C6 | C7 | H26 | 89.9° | 89.7° |
| C8 | C6 | C7 | H27 | 150.1° | 30.3° |
| C8 | C6 | C7 | H28 | 30.1° | 150.3° |
| C6 | C8 | C9 | H29 | 29.7° | 150.3° |
| C6 | C8 | C9 | H30 | 148.3° | 30.3° |
| C5 | C6 | C7 | H26 | 89.9° | 90.0° |
| C5 | C6 | C7 | H27 | 30.1° | 150.0° |
| C5 | C6 | C7 | H28 | 150.1° | 30.0° |
| O5 | C25 | N5 | H32 | 0.7° | 0.1° |
| C7 | C6 | C5 | H25 | 0.5° | 0.0° |
| C6 | C7 | H26 | H27 | 120.0° | 120.0° |
| C6 | C7 | H26 | H28 | 120.0° | 120.0° |
| C6 | C7 | H27 | H28 | 120.0° | 119.9° |
| H1 | C1 | H2 | H3 | 119.9° | 120.1° |
| H4 | C10 | C9 | H29 | 178.0° | 60.0° |
| H4 | C10 | C9 | H30 | 63.4° | 180.0° |
| H5 | C10 | C9 | H29 | 58.9° | 180.0° |
| H5 | C10 | C9 | H30 | 177.5° | 60.0° |
| H6 | C11 | C12 | H8 | 56.9° | 174.1° |
| H6 | C11 | C12 | H9 | 176.3° | 54.0° |
| H7 | C11 | C12 | H8 | 63.0° | 53.7° |
| H7 | C11 | C12 | H9 | 56.4° | 66.4° |
| H10 | C14 | C15 | H12 | 54.3° | 53.6° |
| H10 | C14 | C15 | H13 | 174.1° | 174.1° |
| H11 | C14 | C15 | H12 | 65.1° | 66.4° |
| H11 | C14 | C15 | H13 | 54.7° | 54.1° |
| H14 | C19 | C20 | H15 | 0.3° | 0.0° |
| H16 | C23 | C24 | H17 | 0.3° | 0.3° |
| H18 | C28 | H19 | H20 | 119.9° | 120.0° |
| H21 | C29 | H22 | H23 | 120.0° | 120.0° |
| H26 | C7 | H27 | H28 | 120.0° | 120.1° |
