XFR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | S1 | sing | 1.76Å | 1.83Å | |
| C19 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| S1 | C16 | sing | 1.81Å | 1.88Å | |
| C23 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| O2 | C11 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.53Å | 1.59Å | |
| C15 | O5 | sing | 1.45Å | 1.44Å | |
| C16 | C18 | sing | 1.53Å | 1.56Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C11 | N3 | sing | 1.34Å | 1.41Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| N3 | C12 | sing | 1.47Å | 1.48Å | |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | C13 | sing | 1.55Å | 1.55Å | |
| O5 | C1 | sing | 1.35Å | 1.39Å | |
| C1 | N1 | sing | 1.35Å | 1.41Å | |
| C12 | C13 | sing | 1.54Å | 1.49Å | |
| C6 | C4 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.56Å | |
| S2 | C14 | sing | 1.81Å | 1.80Å | |
| N1 | C2 | sing | 1.46Å | 1.48Å | |
| N2 | C8 | sing | 1.46Å | 1.48Å | |
| N2 | C7 | sing | 1.35Å | 1.41Å | |
| C2 | C7 | sing | 1.51Å | 1.56Å | |
| C2 | C3 | sing | 1.53Å | 1.58Å | |
| C8 | C14 | sing | 1.53Å | 1.57Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C7 | O4 | doub | 1.21Å | 1.25Å | |
| C14 | O3 | sing | 1.43Å | 1.44Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | 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 | |
| O3 | H22 | sing | 0.97Å | 0.95Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å | |
| N2 | H24 | sing | 0.97Å | 1.00Å | |
| N3 | H25 | sing | 0.97Å | 1.00Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.08Å | 1.08Å | |
| C21 | H34 | sing | 1.08Å | 1.08Å | |
| C22 | H35 | sing | 1.08Å | 1.08Å | |
| C23 | H36 | sing | 1.08Å | 1.08Å | |
| C24 | H37 | sing | 1.08Å | 1.08Å | |
| S2 | O6 | sing | 1.52Å | 1.81Å | |
| S2 | O7 | doub | 1.42Å | 33.85Å | |
| S2 | O8 | doub | 1.42Å | 33.85Å | |
| O6 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 120.4° | 120.2° |
| C21 | C20 | C19 | 120.4° | 119.8° |
| C21 | C20 | H33 | 119.8° | 120.1° |
| C20 | C21 | H34 | 119.8° | 119.9° |
| C21 | C22 | C23 | 119.2° | 120.1° |
| C22 | C21 | H34 | 119.8° | 119.9° |
| C21 | C22 | H35 | 120.4° | 120.0° |
| C20 | C19 | S1 | 119.1° | 120.0° |
| C20 | C19 | C24 | 119.8° | 119.9° |
| C19 | C20 | H33 | 119.8° | 120.1° |
| C22 | C23 | C24 | 120.1° | 120.1° |
| C23 | C22 | H35 | 120.4° | 119.9° |
| C22 | C23 | H36 | 119.9° | 119.9° |
| S1 | C19 | C24 | 121.1° | 120.1° |
| C19 | S1 | C16 | 112.0° | 103.0° |
| C19 | C24 | C23 | 120.1° | 119.9° |
| C19 | C24 | H37 | 119.9° | 120.1° |
| S1 | C16 | C15 | 111.0° | 109.5° |
| S1 | C16 | C18 | 107.3° | 109.5° |
| S1 | C16 | C17 | 108.7° | 109.5° |
| C24 | C23 | H36 | 119.9° | 120.0° |
| C23 | C24 | H37 | 120.0° | 120.1° |
| O2 | C11 | N3 | 121.3° | 125.0° |
| O2 | C11 | C10 | 127.0° | 124.9° |
| C16 | C15 | O5 | 109.3° | 109.5° |
| C15 | C16 | C18 | 109.0° | 109.5° |
| C15 | C16 | C17 | 110.4° | 109.5° |
| C16 | C15 | H20 | 109.5° | 109.5° |
| C16 | C15 | H21 | 109.5° | 109.4° |
| C15 | O5 | C1 | 119.5° | 117.0° |
| O5 | C15 | H20 | 109.5° | 109.5° |
| O5 | C15 | H21 | 109.5° | 109.5° |
| C18 | C16 | C17 | 110.3° | 109.5° |
| C16 | C18 | H30 | 109.5° | 109.4° |
| C16 | C18 | H31 | 109.5° | 109.5° |
| C16 | C18 | H32 | 109.5° | 109.5° |
| C16 | C17 | H27 | 109.5° | 109.4° |
| C16 | C17 | H28 | 109.5° | 109.5° |
| C16 | C17 | H29 | 109.5° | 109.5° |
| N3 | C11 | C10 | 111.7° | 110.1° |
| C11 | N3 | C12 | 107.8° | 111.3° |
| C11 | N3 | H25 | 126.1° | 124.3° |
| C11 | C10 | C9 | 108.9° | 110.5° |
| C11 | C10 | C13 | 102.9° | 104.2° |
| C11 | C10 | H8 | 111.0° | 110.5° |
| N3 | C12 | C13 | 108.6° | 105.5° |
| N3 | C12 | H1 | 109.7° | 110.2° |
| N3 | C12 | H2 | 109.7° | 110.3° |
| C12 | N3 | H25 | 126.0° | 124.4° |
| O1 | C1 | O5 | 118.3° | 120.0° |
| O1 | C1 | N1 | 122.8° | 120.0° |
| C9 | C10 | C13 | 112.4° | 110.4° |
| C10 | C9 | C8 | 112.8° | 109.4° |
| C9 | C10 | H8 | 110.8° | 110.4° |
| C10 | C9 | H18 | 108.6° | 109.5° |
| C10 | C9 | H19 | 108.6° | 109.5° |
| C10 | C13 | C12 | 106.0° | 101.7° |
| C10 | C13 | H3 | 110.3° | 111.0° |
| C10 | C13 | H4 | 110.3° | 111.0° |
| C13 | C10 | H8 | 110.7° | 110.6° |
| O5 | C1 | N1 | 118.9° | 120.0° |
| C1 | N1 | C2 | 121.8° | 120.0° |
| C1 | N1 | H23 | 119.1° | 120.0° |
| C13 | C12 | H1 | 109.7° | 110.3° |
| C13 | C12 | H2 | 109.7° | 110.3° |
| C12 | C13 | H3 | 110.3° | 111.0° |
| C12 | C13 | H4 | 110.3° | 111.0° |
| C6 | C4 | C3 | 111.6° | 109.5° |
| C6 | C4 | C5 | 111.0° | 109.5° |
| C6 | C4 | H12 | 107.5° | 109.5° |
| C4 | C6 | H13 | 109.5° | 109.5° |
| C4 | C6 | H14 | 109.5° | 109.4° |
| C4 | C6 | H15 | 109.5° | 109.5° |
| C9 | C8 | N2 | 109.7° | 109.4° |
| C9 | C8 | C14 | 111.4° | 109.4° |
| C9 | C8 | H16 | 108.7° | 109.5° |
| C8 | C9 | H18 | 108.7° | 109.5° |
| C8 | C9 | H19 | 108.6° | 109.5° |
| S2 | C14 | C8 | 109.9° | 109.5° |
| S2 | C14 | O3 | 108.8° | 109.5° |
| S2 | C14 | H17 | 108.4° | 109.5° |
| C14 | S2 | O6 | 99.6° | 104.4° |
| C14 | S2 | O7 | 133.3° | 110.5° |
| C14 | S2 | O8 | 133.3° | 110.5° |
| N1 | C2 | C7 | 111.6° | 109.5° |
| N1 | C2 | C3 | 111.3° | 109.5° |
| N1 | C2 | H9 | 109.5° | 109.5° |
| C2 | N1 | H23 | 119.1° | 120.0° |
| C8 | N2 | C7 | 124.2° | 120.0° |
| N2 | C8 | C14 | 108.8° | 109.5° |
| N2 | C8 | H16 | 109.7° | 109.5° |
| C8 | N2 | H24 | 117.9° | 120.0° |
| N2 | C7 | C2 | 123.4° | 120.0° |
| N2 | C7 | O4 | 118.8° | 120.0° |
| C7 | N2 | H24 | 117.9° | 120.0° |
| C7 | C2 | C3 | 107.5° | 109.4° |
| C2 | C7 | O4 | 117.8° | 120.0° |
| C7 | C2 | H9 | 108.5° | 109.5° |
| C2 | C3 | C4 | 112.7° | 109.5° |
| C3 | C2 | H9 | 108.3° | 109.5° |
| C2 | C3 | H10 | 108.7° | 109.5° |
| C2 | C3 | H11 | 108.7° | 109.5° |
| C8 | C14 | O3 | 105.0° | 109.5° |
| C14 | C8 | H16 | 108.5° | 109.5° |
| C8 | C14 | H17 | 111.3° | 109.4° |
| C3 | C4 | C5 | 111.8° | 109.5° |
| C4 | C3 | H10 | 108.7° | 109.4° |
| C4 | C3 | H11 | 108.6° | 109.5° |
| C3 | C4 | H12 | 107.4° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C5 | C4 | H12 | 107.3° | 109.5° |
| O3 | C14 | H17 | 113.4° | 109.5° |
| C14 | O3 | H22 | 109.5° | 114.0° |
| H1 | C12 | H2 | 109.5° | 110.1° |
| H3 | C13 | H4 | 109.5° | 110.8° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H5 | C5 | H7 | 109.4° | 109.4° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.4° | 109.5° |
| H13 | C6 | H15 | 109.5° | 109.5° |
| H14 | C6 | H15 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.5° |
| H27 | C17 | H28 | 109.4° | 109.5° |
| H27 | C17 | H29 | 109.5° | 109.5° |
| H28 | C17 | H29 | 109.5° | 109.5° |
| H30 | C18 | H31 | 109.5° | 109.5° |
| H30 | C18 | H32 | 109.5° | 109.5° |
| H31 | C18 | H32 | 109.5° | 109.5° |
| O6 | S2 | O7 | 83.8° | 104.3° |
| O6 | S2 | O8 | 83.8° | 104.3° |
| S2 | O6 | H26 | 109.5° | 114.0° |
| O7 | S2 | O8 | 0.0° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H34 | 180.0° | 179.9° |
| C21 | C20 | C19 | H33 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C20 | C19 | S1 | 179.9° | 180.0° |
| C21 | C20 | C19 | C24 | 0.4° | 0.3° |
| C20 | C21 | C22 | H35 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C22 | C23 | H35 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.0° | 0.2° |
| C22 | C21 | C20 | H33 | 179.7° | 179.9° |
| C21 | C22 | C23 | H36 | 180.0° | 180.0° |
| C20 | C19 | S1 | C24 | 179.4° | 179.7° |
| C20 | C19 | S1 | C16 | 84.7° | 2.4° |
| C20 | C19 | C24 | C23 | 0.5° | 0.6° |
| C19 | C20 | C21 | H34 | 179.8° | 179.9° |
| C20 | C19 | C24 | H37 | 179.6° | 179.7° |
| C22 | C23 | C24 | C19 | 0.3° | 0.6° |
| C22 | C23 | C24 | H36 | 180.0° | 179.8° |
| C23 | C22 | C21 | H34 | 180.0° | 180.0° |
| C22 | C23 | C24 | H37 | 179.8° | 179.7° |
| S1 | C19 | C24 | C23 | 179.9° | 179.7° |
| C19 | S1 | C16 | C15 | 124.2° | 177.8° |
| C19 | S1 | C16 | C18 | 116.7° | 57.7° |
| C19 | S1 | C16 | C17 | 2.6° | 62.2° |
| S1 | C19 | C20 | H33 | 0.1° | 0.1° |
| S1 | C19 | C24 | H37 | 0.1° | 0.0° |
| C24 | C19 | S1 | C16 | 94.7° | 177.3° |
| C19 | C24 | C23 | H37 | 180.0° | 179.7° |
| C24 | C19 | C20 | H33 | 179.5° | 179.8° |
| C19 | C24 | C23 | H36 | 179.8° | 179.7° |
| S1 | C16 | C15 | C18 | 118.0° | 120.0° |
| S1 | C16 | C15 | C17 | 120.7° | 120.0° |
| S1 | C16 | C15 | O5 | 179.8° | 180.0° |
| S1 | C16 | C18 | C17 | 118.3° | 120.0° |
| S1 | C16 | C15 | H20 | 59.9° | 60.0° |
| S1 | C16 | C15 | H21 | 60.2° | 60.0° |
| S1 | C16 | C17 | H27 | 180.0° | 159.2° |
| S1 | C16 | C17 | H28 | 60.0° | 39.2° |
| S1 | C16 | C17 | H29 | 60.0° | 80.8° |
| S1 | C16 | C18 | H30 | 180.0° | 69.2° |
| S1 | C16 | C18 | H31 | 60.0° | 50.9° |
| S1 | C16 | C18 | H32 | 60.0° | 170.9° |
| C24 | C23 | C22 | H35 | 180.0° | 179.7° |
| O2 | C11 | N3 | C10 | 179.2° | 179.8° |
| O2 | C11 | N3 | C12 | 179.8° | 179.8° |
| O2 | C11 | C10 | C9 | 49.9° | 77.8° |
| O2 | C11 | C10 | C13 | 169.3° | 163.5° |
| O2 | C11 | C10 | H8 | 72.3° | 44.7° |
| O2 | C11 | N3 | H25 | 0.2° | 0.2° |
| C16 | C15 | O5 | H20 | 120.0° | 120.0° |
| C16 | C15 | O5 | H21 | 120.0° | 120.0° |
| C15 | C16 | C18 | C17 | 121.4° | 120.0° |
| C16 | C15 | O5 | C1 | 172.3° | 180.0° |
| C16 | C15 | H20 | H21 | 120.0° | 120.0° |
| C15 | C16 | C17 | H27 | 58.0° | 80.8° |
| C15 | C16 | C17 | H28 | 178.0° | 159.3° |
| C15 | C16 | C17 | H29 | 62.0° | 39.3° |
| C15 | C16 | C18 | H30 | 59.7° | 50.9° |
| C15 | C16 | C18 | H31 | 60.3° | 170.9° |
| C15 | C16 | C18 | H32 | 179.7° | 69.1° |
| O5 | C15 | C16 | C18 | 62.1° | 60.0° |
| O5 | C15 | C16 | C17 | 59.2° | 60.0° |
| C15 | O5 | C1 | O1 | 38.3° | 0.0° |
| C15 | O5 | C1 | N1 | 141.7° | 180.0° |
| O5 | C15 | H20 | H21 | 120.1° | 120.0° |
| C18 | C16 | C15 | H20 | 177.9° | 180.0° |
| C18 | C16 | C15 | H21 | 57.8° | 60.0° |
| C18 | C16 | C17 | H27 | 62.5° | 39.2° |
| C18 | C16 | C17 | H28 | 57.4° | 80.8° |
| C18 | C16 | C17 | H29 | 177.4° | 159.3° |
| C16 | C18 | H30 | H31 | 120.0° | 120.0° |
| C16 | C18 | H30 | H32 | 120.0° | 119.9° |
| C16 | C18 | H31 | H32 | 120.0° | 120.0° |
| C17 | C16 | C15 | H20 | 60.8° | 60.0° |
| C17 | C16 | C15 | H21 | 179.2° | 180.0° |
| C16 | C17 | H27 | H28 | 120.0° | 120.0° |
| C16 | C17 | H27 | H29 | 120.0° | 120.0° |
| C16 | C17 | H28 | H29 | 120.0° | 120.0° |
| C17 | C16 | C18 | H30 | 61.7° | 170.9° |
| C17 | C16 | C18 | H31 | 178.3° | 69.1° |
| C17 | C16 | C18 | H32 | 58.3° | 50.9° |
| C11 | N3 | C12 | H25 | 180.0° | 180.0° |
| N3 | C11 | C10 | C9 | 129.2° | 102.4° |
| N3 | C11 | C10 | C13 | 9.8° | 16.3° |
| C11 | N3 | C12 | C13 | 11.5° | 17.0° |
| C11 | N3 | C12 | H1 | 108.4° | 102.1° |
| C11 | N3 | C12 | H2 | 131.4° | 136.1° |
| N3 | C11 | C10 | H8 | 108.6° | 135.0° |
| C10 | C11 | N3 | C12 | 0.6° | 0.4° |
| C11 | C10 | C9 | C13 | 113.3° | 114.8° |
| C11 | C10 | C9 | H8 | 122.3° | 122.6° |
| C11 | C10 | C13 | H8 | 118.6° | 118.8° |
| C11 | C10 | C13 | C12 | 16.1° | 24.8° |
| C11 | C10 | C9 | C8 | 179.6° | 66.5° |
| C11 | C10 | C13 | H3 | 103.3° | 93.3° |
| C11 | C10 | C13 | H4 | 135.6° | 143.0° |
| C11 | C10 | C9 | H18 | 59.1° | 173.6° |
| C11 | C10 | C9 | H19 | 59.9° | 53.5° |
| C10 | C11 | N3 | H25 | 179.4° | 179.6° |
| N3 | C12 | C13 | C10 | 17.4° | 25.4° |
| N3 | C12 | C13 | H1 | 119.9° | 119.0° |
| N3 | C12 | C13 | H2 | 119.9° | 119.1° |
| N3 | C12 | H1 | H2 | 120.4° | 122.0° |
| N3 | C12 | C13 | H3 | 102.0° | 92.7° |
| N3 | C12 | C13 | H4 | 136.9° | 143.6° |
| O1 | C1 | O5 | N1 | 180.0° | 180.0° |
| O1 | C1 | N1 | C2 | 4.3° | 0.0° |
| O1 | C1 | N1 | H23 | 175.8° | 180.0° |
| C9 | C10 | C13 | H8 | 124.5° | 122.5° |
| C9 | C10 | C13 | C12 | 133.1° | 93.9° |
| C10 | C9 | C8 | H18 | 120.5° | 120.0° |
| C10 | C9 | C8 | H19 | 120.5° | 120.0° |
| C10 | C9 | C8 | N2 | 63.8° | 67.8° |
| C10 | C9 | C8 | C14 | 175.6° | 172.2° |
| C9 | C10 | C13 | H3 | 13.6° | 148.0° |
| C9 | C10 | C13 | H4 | 107.5° | 24.3° |
| C10 | C9 | C8 | H16 | 56.2° | 52.2° |
| C10 | C9 | H18 | H19 | 118.5° | 120.1° |
| C10 | C13 | C12 | H3 | 119.5° | 118.1° |
| C10 | C13 | C12 | H4 | 119.4° | 118.2° |
| C13 | C10 | C9 | C8 | 66.3° | 178.8° |
| C10 | C13 | C12 | H1 | 102.4° | 93.6° |
| C10 | C13 | C12 | H2 | 137.3° | 144.5° |
| C10 | C13 | H3 | H4 | 121.6° | 123.8° |
| C13 | C10 | C9 | H18 | 54.2° | 58.8° |
| C13 | C10 | C9 | H19 | 173.2° | 61.2° |
| O5 | C1 | N1 | C2 | 175.8° | 180.0° |
| C1 | O5 | C15 | H20 | 67.7° | 60.0° |
| C1 | O5 | C15 | H21 | 52.3° | 60.0° |
| O5 | C1 | N1 | H23 | 4.2° | 0.0° |
| C1 | N1 | C2 | H23 | 180.0° | 180.0° |
| C1 | N1 | C2 | C7 | 68.4° | 155.0° |
| C1 | N1 | C2 | C3 | 171.4° | 85.0° |
| C1 | N1 | C2 | H9 | 51.7° | 35.0° |
| C13 | C12 | H1 | H2 | 120.4° | 121.9° |
| C12 | C13 | H3 | H4 | 121.6° | 123.8° |
| C12 | C13 | C10 | H8 | 102.4° | 143.6° |
| C13 | C12 | N3 | H25 | 168.5° | 163.0° |
| C6 | C4 | C3 | C2 | 70.5° | 175.0° |
| C6 | C4 | C3 | C5 | 125.0° | 120.0° |
| C6 | C4 | C3 | H12 | 117.6° | 120.0° |
| C6 | C4 | C5 | H12 | 117.2° | 120.0° |
| C6 | C4 | C5 | H5 | 180.0° | 180.0° |
| C6 | C4 | C5 | H6 | 60.0° | 60.0° |
| C6 | C4 | C5 | H7 | 60.0° | 60.0° |
| C6 | C4 | C3 | H10 | 169.0° | 55.0° |
| C6 | C4 | C3 | H11 | 50.0° | 65.0° |
| C4 | C6 | H13 | H14 | 120.0° | 120.0° |
| C4 | C6 | H13 | H15 | 120.0° | 120.0° |
| C4 | C6 | H14 | H15 | 120.0° | 120.0° |
| C9 | C8 | C14 | S2 | 69.0° | 66.8° |
| C9 | C8 | N2 | C14 | 122.1° | 120.0° |
| C9 | C8 | N2 | H16 | 119.3° | 120.0° |
| C9 | C8 | N2 | C7 | 130.3° | 155.1° |
| C9 | C8 | C14 | H16 | 119.6° | 120.0° |
| C9 | C8 | C14 | O3 | 174.2° | 53.2° |
| C8 | C9 | C10 | H8 | 58.1° | 56.1° |
| C9 | C8 | C14 | H17 | 51.2° | 173.2° |
| C8 | C9 | H18 | H19 | 118.5° | 120.0° |
| C9 | C8 | N2 | H24 | 49.7° | 25.0° |
| S2 | C14 | C8 | N2 | 52.1° | 173.3° |
| S2 | C14 | C8 | O3 | 116.8° | 120.0° |
| S2 | C14 | C8 | H17 | 120.1° | 120.0° |
| S2 | C14 | O3 | H17 | 120.7° | 120.1° |
| S2 | C14 | C8 | H16 | 171.5° | 53.2° |
| S2 | C14 | O3 | H22 | 180.0° | 180.0° |
| C14 | S2 | O6 | O7 | 132.9° | 116.1° |
| C14 | S2 | O6 | O8 | 132.9° | 116.1° |
| C14 | S2 | O7 | O8 | 90.0° | 131.5° |
| C14 | S2 | O6 | H26 | 180.0° | 180.0° |
| N1 | C2 | C7 | N2 | 127.7° | 179.9° |
| N1 | C2 | C7 | C3 | 122.4° | 120.0° |
| N1 | C2 | C7 | H9 | 120.7° | 120.0° |
| N1 | C2 | C3 | H9 | 120.4° | 120.0° |
| N1 | C2 | C3 | C4 | 60.5° | 65.0° |
| N1 | C2 | C7 | O4 | 52.8° | 0.0° |
| N1 | C2 | C3 | H10 | 59.9° | 55.0° |
| N1 | C2 | C3 | H11 | 179.0° | 175.0° |
| C8 | N2 | C7 | H24 | 180.0° | 179.9° |
| C8 | N2 | C7 | C2 | 179.8° | 175.1° |
| N2 | C8 | C14 | H16 | 119.3° | 120.0° |
| C8 | N2 | C7 | O4 | 0.3° | 5.0° |
| N2 | C8 | C14 | O3 | 64.7° | 66.7° |
| N2 | C8 | C14 | H17 | 172.3° | 53.3° |
| N2 | C8 | C9 | H18 | 175.7° | 172.2° |
| N2 | C8 | C9 | H19 | 56.7° | 52.2° |
| N2 | C7 | C2 | O4 | 179.5° | 179.9° |
| N2 | C7 | C2 | C3 | 110.0° | 60.1° |
| C7 | N2 | C8 | C14 | 107.5° | 84.9° |
| N2 | C7 | C2 | H9 | 7.0° | 59.9° |
| C7 | N2 | C8 | H16 | 11.0° | 35.2° |
| C7 | C2 | C3 | H9 | 117.0° | 120.0° |
| C7 | C2 | C3 | C4 | 176.9° | 175.0° |
| C7 | C2 | C3 | H10 | 62.6° | 65.0° |
| C7 | C2 | C3 | H11 | 56.4° | 55.0° |
| C7 | C2 | N1 | H23 | 111.6° | 25.0° |
| C2 | C7 | N2 | H24 | 0.2° | 4.8° |
| C2 | C3 | C4 | H10 | 120.5° | 120.0° |
| C2 | C3 | C4 | H11 | 120.5° | 120.0° |
| C2 | C3 | C4 | C5 | 164.6° | 65.0° |
| C3 | C2 | C7 | O4 | 69.5° | 120.0° |
| C2 | C3 | H10 | H11 | 118.6° | 120.1° |
| C2 | C3 | C4 | H12 | 47.1° | 55.0° |
| C3 | C2 | N1 | H23 | 8.6° | 95.0° |
| C8 | C14 | O3 | H17 | 121.7° | 120.0° |
| C14 | C8 | C9 | H18 | 55.1° | 52.2° |
| C14 | C8 | C9 | H19 | 63.9° | 67.8° |
| C8 | C14 | O3 | H22 | 62.5° | 60.0° |
| C14 | C8 | N2 | H24 | 72.5° | 95.0° |
| C8 | C14 | S2 | O6 | 170.7° | 53.2° |
| C8 | C14 | S2 | O7 | 80.2° | 58.4° |
| C8 | C14 | S2 | O8 | 80.2° | 164.9° |
| C3 | C4 | C5 | H12 | 117.5° | 120.0° |
| C3 | C4 | C5 | H5 | 54.7° | 60.0° |
| C3 | C4 | C5 | H6 | 65.3° | 180.0° |
| C3 | C4 | C5 | H7 | 174.7° | 60.0° |
| C4 | C3 | C2 | H9 | 59.8° | 55.0° |
| C4 | C3 | H10 | H11 | 118.5° | 120.0° |
| C3 | C4 | C6 | H13 | 180.0° | 60.0° |
| C3 | C4 | C6 | H14 | 60.0° | 180.0° |
| C3 | C4 | C6 | H15 | 60.0° | 60.0° |
| C4 | C5 | H5 | H6 | 120.0° | 120.0° |
| C4 | C5 | H5 | H7 | 120.0° | 120.0° |
| C4 | C5 | H6 | H7 | 120.0° | 120.0° |
| C5 | C4 | C3 | H10 | 44.1° | 175.0° |
| C5 | C4 | C3 | H11 | 74.9° | 55.0° |
| C5 | C4 | C6 | H13 | 54.5° | 60.0° |
| C5 | C4 | C6 | H14 | 65.4° | 60.0° |
| C5 | C4 | C6 | H15 | 174.6° | 180.0° |
| O4 | C7 | C2 | H9 | 173.5° | 120.0° |
| O4 | C7 | N2 | H24 | 179.7° | 175.1° |
| O3 | C14 | C8 | H16 | 54.6° | 173.2° |
| O3 | C14 | S2 | O6 | 74.8° | 173.2° |
| O3 | C14 | S2 | O7 | 165.4° | 61.6° |
| O3 | C14 | S2 | O8 | 165.4° | 75.2° |
| H1 | C12 | C13 | H3 | 138.1° | 148.3° |
| H1 | C12 | C13 | H4 | 17.0° | 24.6° |
| H1 | C12 | N3 | H25 | 71.7° | 78.0° |
| H2 | C12 | C13 | H3 | 17.8° | 26.4° |
| H2 | C12 | C13 | H4 | 103.3° | 97.3° |
| H2 | C12 | N3 | H25 | 48.6° | 43.9° |
| H3 | C13 | C10 | H8 | 138.1° | 25.4° |
| H4 | C13 | C10 | H8 | 17.0° | 98.3° |
| H5 | C5 | H6 | H7 | 120.0° | 120.0° |
| H5 | C5 | C4 | H12 | 62.8° | 60.0° |
| H6 | C5 | C4 | H12 | 177.2° | 60.0° |
| H7 | C5 | C4 | H12 | 57.2° | 180.0° |
| H8 | C10 | C9 | H18 | 178.6° | 63.8° |
| H8 | C10 | C9 | H19 | 62.4° | 176.1° |
| H9 | C2 | C3 | H10 | 179.7° | 175.0° |
| H9 | C2 | C3 | H11 | 60.6° | 65.0° |
| H9 | C2 | N1 | H23 | 128.3° | 145.0° |
| H10 | C3 | C4 | H12 | 73.4° | 65.0° |
| H11 | C3 | C4 | H12 | 167.6° | 175.0° |
| H12 | C4 | C6 | H13 | 62.5° | 180.0° |
| H12 | C4 | C6 | H14 | 177.5° | 60.0° |
| H12 | C4 | C6 | H15 | 57.5° | 60.0° |
| H13 | C6 | H14 | H15 | 120.0° | 120.0° |
| H16 | C8 | C14 | H17 | 68.4° | 66.8° |
| H16 | C8 | C9 | H18 | 64.3° | 67.8° |
| H16 | C8 | C9 | H19 | 176.7° | 172.2° |
| H16 | C8 | N2 | H24 | 169.0° | 145.0° |
| H17 | C14 | O3 | H22 | 59.3° | 60.0° |
| H17 | C14 | S2 | O6 | 48.9° | 66.7° |
| H17 | C14 | S2 | O7 | 41.7° | 178.4° |
| H17 | C14 | S2 | O8 | 41.7° | 44.9° |
| H27 | C17 | H28 | H29 | 120.0° | 120.0° |
| H30 | C18 | H31 | H32 | 120.0° | 120.0° |
| H33 | C20 | C21 | H34 | 0.2° | 0.0° |
| H34 | C21 | C22 | H35 | 0.0° | 0.1° |
| H35 | C22 | C23 | H36 | 0.0° | 0.1° |
| H36 | C23 | C24 | H37 | 0.2° | 0.1° |
| O6 | S2 | O7 | O8 | 90.0° | 116.8° |
| O7 | S2 | O6 | H26 | 47.1° | 64.0° |
| O8 | S2 | O6 | H26 | 47.1° | 63.9° |
