XFF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| S1 | C19 | sing | 1.76Å | 1.82Å | |
| S1 | C16 | sing | 1.81Å | 1.87Å | |
| C19 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| O2 | C11 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C15 | O5 | sing | 1.45Å | 1.41Å | |
| C11 | N3 | sing | 1.34Å | 1.40Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.57Å | |
| C16 | C17 | sing | 1.53Å | 1.56Å | |
| N3 | C12 | sing | 1.47Å | 1.47Å | |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| O5 | C1 | sing | 1.35Å | 1.37Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | C13 | sing | 1.55Å | 1.55Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| C12 | C13 | sing | 1.54Å | 1.49Å | |
| C9 | C8 | sing | 1.53Å | 1.57Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| S2 | C14 | sing | 1.81Å | 1.81Å | |
| C2 | C7 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| N2 | C7 | sing | 1.35Å | 1.39Å | |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| C7 | O4 | doub | 1.21Å | 1.25Å | |
| C8 | C14 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | C6 | sing | 1.53Å | 1.56Å | |
| C14 | O3 | sing | 1.43Å | 1.43Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | 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 | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| O3 | H25 | sing | 0.97Å | 0.95Å | |
| C20 | H26 | sing | 1.08Å | 1.08Å | |
| C22 | H27 | sing | 1.08Å | 1.08Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.08Å | 1.08Å | |
| C23 | H32 | sing | 1.08Å | 1.08Å | |
| C24 | H33 | sing | 1.08Å | 1.08Å | |
| N1 | H34 | sing | 0.97Å | 1.00Å | |
| N2 | H35 | sing | 0.97Å | 1.00Å | |
| N3 | H36 | sing | 0.97Å | 1.00Å | |
| S2 | O6 | doub | 1.42Å | 1.81Å | |
| S2 | O7 | doub | 1.42Å | 33.85Å | |
| S2 | O8 | sing | 1.52Å | 33.85Å | |
| O8 | H38 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 120.3° | 119.9° |
| C20 | C21 | C22 | 120.3° | 120.0° |
| C21 | C20 | H26 | 119.9° | 120.0° |
| C20 | C21 | H31 | 119.9° | 120.0° |
| C20 | C19 | S1 | 119.2° | 120.0° |
| C20 | C19 | C24 | 120.2° | 119.9° |
| C19 | C20 | H26 | 119.9° | 120.1° |
| C21 | C22 | C23 | 119.3° | 120.2° |
| C21 | C22 | H27 | 120.4° | 119.9° |
| C22 | C21 | H31 | 119.8° | 120.0° |
| C19 | S1 | C16 | 110.9° | 103.0° |
| S1 | C19 | C24 | 120.6° | 120.1° |
| S1 | C16 | C15 | 109.0° | 109.5° |
| S1 | C16 | C18 | 108.4° | 109.5° |
| S1 | C16 | C17 | 109.4° | 109.4° |
| C19 | C24 | C23 | 119.9° | 119.9° |
| C19 | C24 | H33 | 120.0° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C23 | C22 | H27 | 120.3° | 119.9° |
| C22 | C23 | H32 | 120.0° | 120.0° |
| C24 | C23 | H32 | 120.0° | 120.0° |
| C23 | C24 | H33 | 120.1° | 120.0° |
| O2 | C11 | N3 | 121.6° | 124.9° |
| O2 | C11 | C10 | 127.0° | 125.0° |
| C16 | C15 | O5 | 108.5° | 109.5° |
| C15 | C16 | C18 | 108.6° | 109.5° |
| C15 | C16 | C17 | 110.5° | 109.4° |
| C16 | C15 | H20 | 109.7° | 109.5° |
| C16 | C15 | H21 | 109.7° | 109.4° |
| C15 | O5 | C1 | 118.0° | 117.0° |
| O5 | C15 | H20 | 109.7° | 109.5° |
| O5 | C15 | H21 | 109.7° | 109.4° |
| N3 | C11 | C10 | 111.4° | 110.1° |
| C11 | N3 | C12 | 107.7° | 111.3° |
| C11 | N3 | H36 | 126.1° | 124.4° |
| C11 | C10 | C9 | 108.8° | 110.5° |
| C11 | C10 | C13 | 102.4° | 104.2° |
| C11 | C10 | H4 | 111.2° | 110.6° |
| C18 | C16 | C17 | 110.8° | 109.5° |
| C16 | C18 | H28 | 109.5° | 109.5° |
| C16 | C18 | H29 | 109.5° | 109.5° |
| C16 | C18 | H30 | 109.5° | 109.5° |
| C16 | C17 | H22 | 109.5° | 109.5° |
| C16 | C17 | H23 | 109.5° | 109.4° |
| C16 | C17 | H24 | 109.4° | 109.5° |
| N3 | C12 | C13 | 108.5° | 105.5° |
| N3 | C12 | H16 | 109.7° | 110.2° |
| N3 | C12 | H17 | 109.7° | 110.3° |
| C12 | N3 | H36 | 126.1° | 124.3° |
| O1 | C1 | O5 | 119.5° | 120.0° |
| O1 | C1 | N1 | 122.5° | 119.9° |
| O5 | C1 | N1 | 118.0° | 120.0° |
| C9 | C10 | C13 | 112.0° | 110.5° |
| C10 | C9 | C8 | 111.8° | 109.5° |
| C9 | C10 | H4 | 111.3° | 110.4° |
| C10 | C9 | H18 | 108.9° | 109.5° |
| C10 | C9 | H19 | 108.9° | 109.5° |
| C10 | C13 | C12 | 104.4° | 101.7° |
| C13 | C10 | H4 | 110.8° | 110.5° |
| C10 | C13 | H14 | 110.7° | 111.0° |
| C10 | C13 | H15 | 110.7° | 110.9° |
| C1 | N1 | C2 | 120.9° | 120.0° |
| C1 | N1 | H34 | 119.6° | 120.0° |
| C12 | C13 | H14 | 110.7° | 111.0° |
| C12 | C13 | H15 | 110.7° | 111.0° |
| C13 | C12 | H16 | 109.7° | 110.2° |
| C13 | C12 | H17 | 109.7° | 110.3° |
| C9 | C8 | N2 | 109.8° | 109.4° |
| C9 | C8 | C14 | 112.5° | 109.5° |
| C9 | C8 | H12 | 108.9° | 109.5° |
| C8 | C9 | H18 | 108.9° | 109.4° |
| C8 | C9 | H19 | 108.9° | 109.5° |
| C5 | C4 | C3 | 111.5° | 109.5° |
| C5 | C4 | C6 | 111.0° | 109.5° |
| C4 | C5 | H1 | 109.5° | 109.5° |
| C4 | C5 | H2 | 109.5° | 109.4° |
| C4 | C5 | H3 | 109.5° | 109.4° |
| C5 | C4 | H8 | 107.6° | 109.4° |
| N1 | C2 | C7 | 108.5° | 109.5° |
| N1 | C2 | C3 | 110.8° | 109.5° |
| N1 | C2 | H5 | 110.3° | 109.5° |
| C2 | N1 | H34 | 119.6° | 120.0° |
| S2 | C14 | C8 | 110.5° | 109.5° |
| S2 | C14 | O3 | 114.3° | 109.5° |
| S2 | C14 | H13 | 105.1° | 109.5° |
| C14 | S2 | O6 | 102.1° | 110.6° |
| C14 | S2 | O7 | 135.5° | 110.6° |
| C14 | S2 | O8 | 135.5° | 104.5° |
| C7 | C2 | C3 | 109.2° | 109.5° |
| C2 | C7 | N2 | 123.1° | 120.0° |
| C2 | C7 | O4 | 117.9° | 120.0° |
| C7 | C2 | H5 | 109.4° | 109.5° |
| C2 | C3 | C4 | 110.4° | 109.5° |
| C3 | C2 | H5 | 108.7° | 109.5° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C2 | C3 | H7 | 109.2° | 109.5° |
| C7 | N2 | C8 | 124.1° | 120.0° |
| N2 | C7 | O4 | 119.0° | 120.0° |
| C7 | N2 | H35 | 118.0° | 120.0° |
| N2 | C8 | C14 | 105.8° | 109.5° |
| N2 | C8 | H12 | 110.4° | 109.5° |
| C8 | N2 | H35 | 117.9° | 120.0° |
| C8 | C14 | O3 | 109.3° | 109.5° |
| C14 | C8 | H12 | 109.4° | 109.5° |
| C8 | C14 | H13 | 108.1° | 109.5° |
| C3 | C4 | C6 | 111.8° | 109.5° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H7 | 109.3° | 109.5° |
| C3 | C4 | H8 | 107.4° | 109.5° |
| C6 | C4 | H8 | 107.3° | 109.5° |
| C4 | C6 | H9 | 109.5° | 109.5° |
| C4 | C6 | H10 | 109.5° | 109.5° |
| C4 | C6 | H11 | 109.4° | 109.5° |
| O3 | C14 | H13 | 109.3° | 109.4° |
| C14 | O3 | H25 | 109.5° | 114.0° |
| H1 | C5 | H2 | 109.4° | 109.4° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.4° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H9 | C6 | H11 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.5° | 110.9° |
| H16 | C12 | H17 | 109.5° | 110.2° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.4° |
| H22 | C17 | H23 | 109.5° | 109.4° |
| H22 | C17 | H24 | 109.5° | 109.5° |
| H23 | C17 | H24 | 109.5° | 109.5° |
| H28 | C18 | H29 | 109.5° | 109.5° |
| H28 | C18 | H30 | 109.5° | 109.5° |
| H29 | C18 | H30 | 109.5° | 109.4° |
| O6 | S2 | O7 | 83.8° | 121.0° |
| O6 | S2 | O8 | 83.8° | 104.3° |
| O7 | S2 | O8 | 0.0° | 104.3° |
| S2 | O8 | H38 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H26 | 180.0° | 180.0° |
| C20 | C21 | C22 | H31 | 180.0° | 180.0° |
| C21 | C20 | C19 | S1 | 179.8° | 179.7° |
| C21 | C20 | C19 | C24 | 1.1° | 0.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| C20 | C21 | C22 | H27 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.6° | 0.1° |
| C20 | C19 | S1 | C24 | 178.7° | 179.8° |
| C20 | C19 | S1 | C16 | 88.1° | 86.0° |
| C20 | C19 | C24 | C23 | 1.0° | 0.0° |
| C19 | C20 | C21 | H31 | 179.3° | 180.0° |
| C20 | C19 | C24 | H33 | 179.1° | 180.0° |
| C21 | C22 | C23 | H27 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | C21 | C20 | H26 | 179.4° | 180.0° |
| C21 | C22 | C23 | H32 | 180.0° | 180.0° |
| S1 | C19 | C24 | C23 | 179.6° | 179.7° |
| C19 | S1 | C16 | C15 | 124.3° | 54.8° |
| C19 | S1 | C16 | C18 | 117.6° | 174.9° |
| C19 | S1 | C16 | C17 | 3.3° | 65.1° |
| S1 | C19 | C20 | H26 | 0.2° | 0.3° |
| S1 | C19 | C24 | H33 | 0.4° | 0.3° |
| C16 | S1 | C19 | C24 | 90.6° | 94.2° |
| S1 | C16 | C15 | C18 | 117.9° | 120.1° |
| S1 | C16 | C15 | C17 | 120.4° | 119.9° |
| S1 | C16 | C15 | O5 | 175.4° | 180.0° |
| S1 | C16 | C18 | C17 | 120.1° | 120.0° |
| S1 | C16 | C15 | H20 | 55.5° | 59.9° |
| S1 | C16 | C15 | H21 | 64.8° | 60.0° |
| S1 | C16 | C17 | H22 | 180.0° | 176.0° |
| S1 | C16 | C17 | H23 | 60.0° | 64.1° |
| S1 | C16 | C17 | H24 | 60.0° | 55.9° |
| S1 | C16 | C18 | H28 | 180.0° | 55.3° |
| S1 | C16 | C18 | H29 | 60.0° | 64.7° |
| S1 | C16 | C18 | H30 | 60.0° | 175.3° |
| C19 | C24 | C23 | C22 | 0.4° | 0.0° |
| C19 | C24 | C23 | H33 | 180.0° | 180.0° |
| C24 | C19 | C20 | H26 | 178.9° | 180.0° |
| C19 | C24 | C23 | H32 | 179.6° | 180.0° |
| C22 | C23 | C24 | H32 | 180.0° | 180.0° |
| C23 | C22 | C21 | H31 | 179.9° | 180.0° |
| C22 | C23 | C24 | H33 | 179.6° | 180.0° |
| C24 | C23 | C22 | H27 | 180.0° | 180.0° |
| O2 | C11 | N3 | C10 | 179.6° | 179.9° |
| O2 | C11 | N3 | C12 | 179.2° | 179.5° |
| O2 | C11 | C10 | C9 | 48.0° | 45.1° |
| O2 | C11 | C10 | C13 | 166.7° | 163.8° |
| O2 | C11 | C10 | H4 | 74.8° | 77.4° |
| O2 | C11 | N3 | H36 | 0.8° | 0.5° |
| C16 | C15 | O5 | H20 | 119.9° | 120.1° |
| C16 | C15 | O5 | H21 | 119.8° | 119.9° |
| C15 | C16 | C18 | C17 | 121.6° | 120.0° |
| C16 | C15 | O5 | C1 | 163.8° | 180.0° |
| C16 | C15 | H20 | H21 | 120.5° | 119.9° |
| C15 | C16 | C17 | H22 | 59.9° | 56.0° |
| C15 | C16 | C17 | H23 | 179.9° | 175.9° |
| C15 | C16 | C17 | H24 | 60.1° | 64.0° |
| C15 | C16 | C18 | H28 | 61.6° | 64.7° |
| C15 | C16 | C18 | H29 | 58.3° | 175.2° |
| C15 | C16 | C18 | H30 | 178.3° | 55.3° |
| O5 | C15 | C16 | C18 | 66.7° | 59.9° |
| O5 | C15 | C16 | C17 | 55.0° | 60.1° |
| C15 | O5 | C1 | O1 | 32.7° | 0.1° |
| C15 | O5 | C1 | N1 | 147.1° | 180.0° |
| O5 | C15 | H20 | H21 | 120.4° | 120.0° |
| C11 | N3 | C12 | H36 | 180.0° | 180.0° |
| N3 | C11 | C10 | C9 | 132.4° | 135.0° |
| N3 | C11 | C10 | C13 | 13.6° | 16.3° |
| C11 | N3 | C12 | C13 | 15.3° | 17.0° |
| N3 | C11 | C10 | H4 | 104.8° | 102.5° |
| C11 | N3 | C12 | H16 | 104.5° | 136.0° |
| C11 | N3 | C12 | H17 | 135.2° | 102.1° |
| C10 | C11 | N3 | C12 | 0.4° | 0.4° |
| C11 | C10 | C9 | C13 | 112.5° | 114.8° |
| C11 | C10 | C9 | H4 | 122.8° | 122.7° |
| C11 | C10 | C13 | H4 | 118.7° | 118.9° |
| C11 | C10 | C13 | C12 | 21.8° | 24.9° |
| C11 | C10 | C9 | C8 | 178.7° | 179.7° |
| C11 | C10 | C13 | H14 | 97.4° | 93.3° |
| C11 | C10 | C13 | H15 | 141.0° | 142.9° |
| C11 | C10 | C9 | H18 | 58.4° | 60.4° |
| C11 | C10 | C9 | H19 | 61.0° | 59.6° |
| C10 | C11 | N3 | H36 | 179.6° | 179.6° |
| C18 | C16 | C15 | H20 | 173.4° | 180.0° |
| C18 | C16 | C15 | H21 | 53.1° | 60.0° |
| C18 | C16 | C17 | H22 | 60.5° | 64.0° |
| C18 | C16 | C17 | H23 | 59.5° | 55.9° |
| C18 | C16 | C17 | H24 | 179.5° | 175.9° |
| C16 | C18 | H28 | H29 | 120.0° | 120.0° |
| C16 | C18 | H28 | H30 | 120.0° | 120.0° |
| C16 | C18 | H29 | H30 | 120.0° | 120.0° |
| C17 | C16 | C15 | H20 | 64.9° | 60.0° |
| C17 | C16 | C15 | H21 | 174.8° | 180.0° |
| C16 | C17 | H22 | H23 | 120.0° | 119.9° |
| C16 | C17 | H22 | H24 | 120.0° | 120.0° |
| C16 | C17 | H23 | H24 | 120.0° | 120.0° |
| C17 | C16 | C18 | H28 | 59.9° | 175.3° |
| C17 | C16 | C18 | H29 | 179.9° | 55.3° |
| C17 | C16 | C18 | H30 | 60.1° | 64.7° |
| N3 | C12 | C13 | C10 | 23.4° | 25.5° |
| N3 | C12 | C13 | H16 | 119.9° | 119.0° |
| N3 | C12 | C13 | H17 | 119.8° | 119.1° |
| N3 | C12 | C13 | H14 | 95.8° | 92.7° |
| N3 | C12 | C13 | H15 | 142.6° | 143.5° |
| N3 | C12 | H16 | H17 | 120.4° | 122.0° |
| O1 | C1 | O5 | N1 | 179.9° | 179.9° |
| O1 | C1 | N1 | C2 | 3.7° | 5.0° |
| O1 | C1 | N1 | H34 | 176.4° | 174.9° |
| O5 | C1 | N1 | C2 | 176.5° | 174.9° |
| C1 | O5 | C15 | H20 | 76.4° | 59.9° |
| C1 | O5 | C15 | H21 | 43.9° | 60.1° |
| O5 | C1 | N1 | H34 | 3.5° | 5.1° |
| C9 | C10 | C13 | H4 | 124.9° | 122.5° |
| C9 | C10 | C13 | C12 | 138.2° | 143.5° |
| C10 | C9 | C8 | H18 | 120.3° | 120.0° |
| C10 | C9 | C8 | H19 | 120.3° | 120.0° |
| C10 | C9 | C8 | N2 | 68.3° | 62.7° |
| C10 | C9 | C8 | C14 | 174.2° | 177.3° |
| C10 | C9 | C8 | H12 | 52.7° | 57.3° |
| C9 | C10 | C13 | H14 | 19.0° | 25.4° |
| C9 | C10 | C13 | H15 | 102.6° | 98.4° |
| C10 | C9 | H18 | H19 | 119.0° | 120.0° |
| C10 | C13 | C12 | H14 | 119.2° | 118.2° |
| C10 | C13 | C12 | H15 | 119.2° | 118.1° |
| C13 | C10 | C9 | C8 | 66.2° | 65.6° |
| C10 | C13 | H14 | H15 | 122.3° | 123.8° |
| C10 | C13 | C12 | H16 | 96.4° | 144.4° |
| C10 | C13 | C12 | H17 | 143.2° | 93.7° |
| C13 | C10 | C9 | H18 | 54.1° | 54.4° |
| C13 | C10 | C9 | H19 | 173.5° | 174.4° |
| C1 | N1 | C2 | H34 | 180.0° | 179.9° |
| C1 | N1 | C2 | C7 | 71.5° | 151.7° |
| C1 | N1 | C2 | C3 | 168.7° | 88.3° |
| C1 | N1 | C2 | H5 | 48.3° | 31.7° |
| C12 | C13 | C10 | H4 | 96.9° | 94.0° |
| C12 | C13 | H14 | H15 | 122.3° | 123.8° |
| C13 | C12 | H16 | H17 | 120.5° | 121.9° |
| C13 | C12 | N3 | H36 | 164.7° | 162.9° |
| C9 | C8 | C14 | S2 | 60.4° | 66.0° |
| C9 | C8 | N2 | C7 | 107.2° | 149.0° |
| C9 | C8 | N2 | C14 | 121.6° | 120.0° |
| C9 | C8 | N2 | H12 | 120.1° | 120.0° |
| C9 | C8 | C14 | H12 | 121.1° | 120.0° |
| C9 | C8 | C14 | O3 | 66.2° | 174.0° |
| C8 | C9 | C10 | H4 | 58.5° | 57.0° |
| C9 | C8 | C14 | H13 | 175.0° | 54.1° |
| C8 | C9 | H18 | H19 | 118.9° | 120.0° |
| C9 | C8 | N2 | H35 | 72.8° | 31.1° |
| C5 | C4 | C3 | C2 | 64.0° | 173.7° |
| C5 | C4 | C3 | C6 | 124.9° | 120.0° |
| C5 | C4 | C3 | H8 | 117.7° | 120.0° |
| C5 | C4 | C6 | H8 | 117.3° | 120.0° |
| C4 | C5 | H1 | H2 | 120.0° | 120.0° |
| C4 | C5 | H1 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| C5 | C4 | C3 | H6 | 175.8° | 66.2° |
| C5 | C4 | C3 | H7 | 56.1° | 53.7° |
| C5 | C4 | C6 | H9 | 180.0° | 55.9° |
| C5 | C4 | C6 | H10 | 60.0° | 64.1° |
| C5 | C4 | C6 | H11 | 60.0° | 176.0° |
| N1 | C2 | C7 | C3 | 120.8° | 120.0° |
| N1 | C2 | C7 | H5 | 120.4° | 120.0° |
| N1 | C2 | C3 | H5 | 121.3° | 120.0° |
| N1 | C2 | C7 | N2 | 149.4° | 165.7° |
| N1 | C2 | C7 | O4 | 27.9° | 14.3° |
| N1 | C2 | C3 | C4 | 66.1° | 173.8° |
| N1 | C2 | C3 | H6 | 54.1° | 53.8° |
| N1 | C2 | C3 | H7 | 173.8° | 66.2° |
| S2 | C14 | C8 | N2 | 59.5° | 174.1° |
| S2 | C14 | C8 | O3 | 126.6° | 120.0° |
| S2 | C14 | C8 | H13 | 114.5° | 120.0° |
| S2 | C14 | O3 | H13 | 117.5° | 120.0° |
| S2 | C14 | C8 | H12 | 178.4° | 54.0° |
| S2 | C14 | O3 | H25 | 180.0° | 180.0° |
| C14 | S2 | O6 | O7 | 135.2° | 131.6° |
| C14 | S2 | O6 | O8 | 135.2° | 111.7° |
| C14 | S2 | O7 | O8 | 90.0° | 111.7° |
| C14 | S2 | O8 | H38 | 90.0° | 180.0° |
| C7 | C2 | C3 | H5 | 119.3° | 120.0° |
| C2 | C7 | N2 | O4 | 177.3° | 180.0° |
| C2 | C7 | N2 | C8 | 179.4° | 174.9° |
| C7 | C2 | C3 | C4 | 174.6° | 66.2° |
| C7 | C2 | C3 | H6 | 65.3° | 173.8° |
| C7 | C2 | C3 | H7 | 54.4° | 53.8° |
| C7 | C2 | N1 | H34 | 108.5° | 28.2° |
| C2 | C7 | N2 | H35 | 0.6° | 5.1° |
| C3 | C2 | C7 | N2 | 89.7° | 74.3° |
| C3 | C2 | C7 | O4 | 93.0° | 105.7° |
| C2 | C3 | C4 | H6 | 120.1° | 120.0° |
| C2 | C3 | C4 | H7 | 120.1° | 120.0° |
| C2 | C3 | C4 | C6 | 171.1° | 66.2° |
| C2 | C3 | H6 | H7 | 119.6° | 120.0° |
| C2 | C3 | C4 | H8 | 53.6° | 53.8° |
| C3 | C2 | N1 | H34 | 11.4° | 91.8° |
| C7 | N2 | C8 | H35 | 180.0° | 180.0° |
| C7 | N2 | C8 | C14 | 131.1° | 91.1° |
| N2 | C7 | C2 | H5 | 29.1° | 45.7° |
| C7 | N2 | C8 | H12 | 12.8° | 29.0° |
| C8 | N2 | C7 | O4 | 2.2° | 5.1° |
| N2 | C8 | C14 | H12 | 119.0° | 120.0° |
| N2 | C8 | C14 | O3 | 173.9° | 54.1° |
| N2 | C8 | C14 | H13 | 55.1° | 65.9° |
| N2 | C8 | C9 | H18 | 171.4° | 177.3° |
| N2 | C8 | C9 | H19 | 52.1° | 57.3° |
| O4 | C7 | C2 | H5 | 148.2° | 134.3° |
| O4 | C7 | N2 | H35 | 177.8° | 174.9° |
| C8 | C14 | O3 | H13 | 118.1° | 120.0° |
| C14 | C8 | C9 | H18 | 53.8° | 57.4° |
| C14 | C8 | C9 | H19 | 65.5° | 62.6° |
| C8 | C14 | O3 | H25 | 55.6° | 60.0° |
| C14 | C8 | N2 | H35 | 48.9° | 88.9° |
| C8 | C14 | S2 | O6 | 169.6° | 178.6° |
| C8 | C14 | S2 | O7 | 76.1° | 44.7° |
| C8 | C14 | S2 | O8 | 76.1° | 67.0° |
| C3 | C4 | C6 | H8 | 117.5° | 120.0° |
| C3 | C4 | C5 | H1 | 180.0° | 60.0° |
| C3 | C4 | C5 | H2 | 60.0° | 180.0° |
| C3 | C4 | C5 | H3 | 60.0° | 60.0° |
| C4 | C3 | C2 | H5 | 55.3° | 53.8° |
| C4 | C3 | H6 | H7 | 119.6° | 120.0° |
| C3 | C4 | C6 | H9 | 54.9° | 64.1° |
| C3 | C4 | C6 | H10 | 65.1° | 175.9° |
| C3 | C4 | C6 | H11 | 174.9° | 55.9° |
| C6 | C4 | C5 | H1 | 54.6° | 180.0° |
| C6 | C4 | C5 | H2 | 65.4° | 60.0° |
| C6 | C4 | C5 | H3 | 174.7° | 60.0° |
| C6 | C4 | C3 | H6 | 50.9° | 53.8° |
| C6 | C4 | C3 | H7 | 68.8° | 173.7° |
| C4 | C6 | H9 | H10 | 120.0° | 120.0° |
| C4 | C6 | H9 | H11 | 120.0° | 120.1° |
| C4 | C6 | H10 | H11 | 120.0° | 120.0° |
| O3 | C14 | C8 | H12 | 55.0° | 66.0° |
| O3 | C14 | S2 | O6 | 45.8° | 61.4° |
| O3 | C14 | S2 | O7 | 47.7° | 75.3° |
| O3 | C14 | S2 | O8 | 47.7° | 173.1° |
| H1 | C5 | H2 | H3 | 120.0° | 120.1° |
| H1 | C5 | C4 | H8 | 62.5° | 60.0° |
| H2 | C5 | C4 | H8 | 177.5° | 60.0° |
| H3 | C5 | C4 | H8 | 57.5° | 180.0° |
| H4 | C10 | C13 | H14 | 143.9° | 147.9° |
| H4 | C10 | C13 | H15 | 22.3° | 24.1° |
| H4 | C10 | C9 | H18 | 178.8° | 177.0° |
| H4 | C10 | C9 | H19 | 61.9° | 63.0° |
| H5 | C2 | C3 | H6 | 175.4° | 66.2° |
| H5 | C2 | C3 | H7 | 64.9° | 173.8° |
| H5 | C2 | N1 | H34 | 131.7° | 148.2° |
| H6 | C3 | C4 | H8 | 66.5° | 173.8° |
| H7 | C3 | C4 | H8 | 173.8° | 66.2° |
| H8 | C4 | C6 | H9 | 62.6° | 175.9° |
| H8 | C4 | C6 | H10 | 177.3° | 55.9° |
| H8 | C4 | C6 | H11 | 57.3° | 64.1° |
| H9 | C6 | H10 | H11 | 120.0° | 120.0° |
| H12 | C8 | C14 | H13 | 63.9° | 174.1° |
| H12 | C8 | C9 | H18 | 67.6° | 62.6° |
| H12 | C8 | C9 | H19 | 173.1° | 177.4° |
| H12 | C8 | N2 | H35 | 167.2° | 151.1° |
| H13 | C14 | O3 | H25 | 62.5° | 60.0° |
| H13 | C14 | S2 | O6 | 74.0° | 58.6° |
| H13 | C14 | S2 | O7 | 167.5° | 164.7° |
| H13 | C14 | S2 | O8 | 167.5° | 53.1° |
| H14 | C13 | C12 | H16 | 144.4° | 26.3° |
| H14 | C13 | C12 | H17 | 24.1° | 148.2° |
| H15 | C13 | C12 | H16 | 22.7° | 97.5° |
| H15 | C13 | C12 | H17 | 97.6° | 24.4° |
| H16 | C12 | N3 | H36 | 75.5° | 44.0° |
| H17 | C12 | N3 | H36 | 44.8° | 78.0° |
| H22 | C17 | H23 | H24 | 120.0° | 120.0° |
| H26 | C20 | C21 | H31 | 0.7° | 0.0° |
| H27 | C22 | C21 | H31 | 0.1° | 0.0° |
| H27 | C22 | C23 | H32 | 0.0° | 0.0° |
| H28 | C18 | H29 | H30 | 120.0° | 120.0° |
| H32 | C23 | C24 | H33 | 0.4° | 0.0° |
| O6 | S2 | O7 | O8 | 90.0° | 116.7° |
| O6 | S2 | O8 | H38 | 90.0° | 63.9° |
| O7 | S2 | O8 | H38 | 90.0° | 63.9° |
