T52
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C30 | sing | 1.47Å | 1.46Å | |
| C30 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C27 | O8 | sing | 1.43Å | 1.43Å | |
| O8 | C26 | sing | 1.36Å | 1.40Å | |
| C26 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | O7 | sing | 1.36Å | 1.41Å | |
| C21 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| O7 | C22 | sing | 1.43Å | 1.44Å | |
| C14 | N3 | sing | 1.47Å | 1.47Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C18 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | O6 | sing | 1.36Å | 1.40Å | |
| N3 | C15 | sing | 1.40Å | 1.35Å | |
| N3 | C13 | sing | 1.35Å | 1.35Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| O5 | C13 | doub | 1.22Å | 1.22Å | |
| C15 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | N2 | sing | 1.35Å | 1.36Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| O6 | C17 | sing | 1.36Å | 1.41Å | |
| C17 | C9 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | N2 | sing | 1.39Å | 1.35Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.46Å | 1.46Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.41Å | |
| C5 | O2 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.44Å | |
| O2 | C4 | sing | 1.36Å | 1.41Å | |
| C2 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.76Å | |
| C4 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.79Å | |
| S1 | O4 | doub | 1.42Å | 1.52Å | |
| S1 | O3 | doub | 1.42Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | H31 | sing | 1.09Å | 1.10Å | |
| C28 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| N4 | H37 | sing | 1.01Å | 1.00Å | |
| N4 | H39 | sing | 1.01Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H28 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| H38 | N4 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C30 | C29 | 110.7° | 109.5° |
| N4 | C30 | H35 | 109.2° | 109.5° |
| N4 | C30 | H36 | 109.2° | 109.5° |
| C30 | N4 | H37 | 109.5° | 109.5° |
| C30 | N4 | H39 | 109.5° | 109.5° |
| C30 | N4 | H38 | 109.5° | 109.5° |
| C30 | C29 | C28 | 110.5° | 109.5° |
| C30 | C29 | H33 | 109.2° | 109.4° |
| C30 | C29 | H34 | 109.2° | 109.5° |
| C29 | C30 | H35 | 109.2° | 109.4° |
| C29 | C30 | H36 | 109.1° | 109.5° |
| C29 | C28 | C27 | 112.0° | 109.5° |
| C29 | C28 | H31 | 108.8° | 109.5° |
| C29 | C28 | H32 | 108.8° | 109.5° |
| C28 | C29 | H33 | 109.2° | 109.5° |
| C28 | C29 | H34 | 109.2° | 109.5° |
| C28 | C27 | O8 | 112.6° | 109.5° |
| C28 | C27 | H29 | 108.7° | 109.4° |
| C28 | C27 | H30 | 108.7° | 109.4° |
| C27 | C28 | H31 | 108.8° | 109.4° |
| C27 | C28 | H32 | 108.8° | 109.4° |
| C27 | O8 | C26 | 114.2° | 117.0° |
| O8 | C27 | H29 | 108.7° | 109.5° |
| O8 | C27 | H30 | 108.7° | 109.5° |
| O8 | C26 | C25 | 119.0° | 120.0° |
| O8 | C26 | C19 | 121.1° | 120.0° |
| C25 | C26 | C19 | 119.9° | 120.0° |
| C26 | C25 | C21 | 120.4° | 120.0° |
| C26 | C25 | H28 | 119.8° | 119.9° |
| C26 | C19 | C18 | 120.3° | 120.0° |
| C26 | C19 | H19 | 119.8° | 119.9° |
| C25 | C21 | O7 | 118.7° | 120.0° |
| C25 | C21 | C20 | 119.0° | 120.0° |
| C21 | C25 | H28 | 119.8° | 120.0° |
| C19 | C18 | C20 | 119.9° | 120.0° |
| C19 | C18 | O6 | 118.5° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| O7 | C21 | C20 | 122.2° | 120.0° |
| C21 | O7 | C22 | 112.9° | 117.0° |
| C21 | C20 | C18 | 120.4° | 120.0° |
| C21 | C20 | H20 | 119.8° | 120.0° |
| O7 | C22 | C23 | 111.7° | 109.5° |
| O7 | C22 | H22 | 109.0° | 109.4° |
| O7 | C22 | H21 | 108.9° | 109.5° |
| C14 | N3 | C15 | 127.5° | 125.8° |
| C14 | N3 | C13 | 127.4° | 125.8° |
| N3 | C14 | H15 | 109.5° | 109.5° |
| N3 | C14 | H16 | 109.4° | 109.5° |
| N3 | C14 | H17 | 109.5° | 109.4° |
| C22 | C23 | C24 | 111.0° | 109.5° |
| C23 | C22 | H22 | 108.9° | 109.5° |
| C23 | C22 | H21 | 108.9° | 109.5° |
| C22 | C23 | H23 | 109.1° | 109.5° |
| C22 | C23 | H24 | 109.1° | 109.5° |
| C20 | C18 | O6 | 121.6° | 120.0° |
| C18 | C20 | H20 | 119.8° | 120.0° |
| C18 | O6 | C17 | 116.8° | 118.0° |
| C15 | N3 | C13 | 105.0° | 108.4° |
| N3 | C15 | C16 | 129.0° | 133.2° |
| N3 | C15 | C11 | 109.1° | 106.7° |
| N3 | C13 | O5 | 124.2° | 125.2° |
| N3 | C13 | N2 | 112.2° | 109.7° |
| C15 | C16 | C17 | 118.8° | 119.9° |
| C16 | C15 | C11 | 121.8° | 120.1° |
| C15 | C16 | H18 | 120.6° | 120.0° |
| C16 | C17 | O6 | 122.8° | 119.9° |
| C16 | C17 | C9 | 119.0° | 120.1° |
| C17 | C16 | H18 | 120.6° | 120.1° |
| O5 | C13 | N2 | 123.6° | 125.1° |
| C15 | C11 | N2 | 109.0° | 106.8° |
| C15 | C11 | C10 | 121.4° | 119.9° |
| C13 | N2 | C11 | 104.7° | 108.4° |
| C13 | N2 | C12 | 126.9° | 125.8° |
| C24 | C23 | H23 | 109.1° | 109.4° |
| C24 | C23 | H24 | 109.1° | 109.5° |
| C23 | C24 | H27 | 109.5° | 109.4° |
| C23 | C24 | H25 | 109.4° | 109.5° |
| C23 | C24 | H26 | 109.5° | 109.5° |
| O6 | C17 | C9 | 118.2° | 120.0° |
| C17 | C9 | C10 | 120.4° | 120.1° |
| C17 | C9 | N1 | 121.5° | 119.9° |
| N2 | C11 | C10 | 129.5° | 133.3° |
| C11 | N2 | C12 | 128.4° | 125.8° |
| C11 | C10 | C9 | 118.5° | 119.9° |
| C11 | C10 | H11 | 120.7° | 120.0° |
| N2 | C12 | H14 | 109.5° | 109.5° |
| N2 | C12 | H13 | 109.5° | 109.5° |
| N2 | C12 | H12 | 109.5° | 109.5° |
| C1 | O1 | C2 | 116.4° | 117.0° |
| O1 | C1 | H2 | 109.5° | 109.4° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C2 | C4 | 117.2° | 120.1° |
| O1 | C2 | C3 | 122.8° | 120.1° |
| C5 | O2 | C4 | 119.0° | 117.0° |
| O2 | C5 | H5 | 109.5° | 109.5° |
| O2 | C5 | H6 | 109.4° | 109.5° |
| O2 | C5 | H7 | 109.5° | 109.4° |
| C10 | C9 | N1 | 118.0° | 120.0° |
| C9 | C10 | H11 | 120.8° | 120.0° |
| C9 | N1 | S1 | 111.0° | 120.0° |
| C9 | N1 | H10 | 109.1° | 120.0° |
| O2 | C4 | C2 | 116.8° | 120.0° |
| O2 | C4 | C6 | 123.9° | 120.1° |
| C4 | C2 | C3 | 119.9° | 119.9° |
| C2 | C4 | C6 | 119.3° | 119.9° |
| C2 | C3 | C8 | 120.4° | 120.0° |
| C2 | C3 | H4 | 119.8° | 120.0° |
| N1 | S1 | C8 | 111.5° | 107.2° |
| N1 | S1 | O4 | 109.8° | 106.4° |
| N1 | S1 | O3 | 104.2° | 106.4° |
| S1 | N1 | H10 | 109.1° | 120.0° |
| C4 | C6 | C7 | 120.4° | 120.0° |
| C4 | C6 | H8 | 119.8° | 120.0° |
| C3 | C8 | C7 | 119.7° | 120.1° |
| C3 | C8 | S1 | 120.2° | 119.9° |
| C8 | C3 | H4 | 119.8° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.2° |
| C7 | C6 | H8 | 119.8° | 120.0° |
| C6 | C7 | H9 | 119.9° | 119.9° |
| C7 | C8 | S1 | 120.2° | 120.0° |
| C8 | C7 | H9 | 119.8° | 119.9° |
| C8 | S1 | O4 | 113.6° | 106.4° |
| C8 | S1 | O3 | 109.2° | 106.4° |
| O4 | S1 | O3 | 108.0° | 123.2° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H5 | C5 | H7 | 109.4° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H14 | C12 | H13 | 109.5° | 109.4° |
| H14 | C12 | H12 | 109.5° | 109.4° |
| H13 | C12 | H12 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.4° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H29 | C27 | H30 | 109.5° | 109.5° |
| H31 | C28 | H32 | 109.5° | 109.5° |
| H33 | C29 | H34 | 109.4° | 109.4° |
| H35 | C30 | H36 | 109.5° | 109.4° |
| H37 | N4 | H39 | 109.5° | 109.5° |
| H37 | N4 | H38 | 109.5° | 109.4° |
| H39 | N4 | H38 | 109.4° | 109.5° |
| H22 | C22 | H21 | 109.5° | 109.4° |
| H23 | C23 | H24 | 109.5° | 109.5° |
| H27 | C24 | H25 | 109.5° | 109.5° |
| H27 | C24 | H26 | 109.5° | 109.5° |
| H25 | C24 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C30 | C29 | H35 | 120.2° | 120.0° |
| N4 | C30 | C29 | H36 | 120.2° | 120.0° |
| N4 | C30 | C29 | C28 | 174.5° | 180.0° |
| N4 | C30 | C29 | H33 | 54.4° | 60.0° |
| N4 | C30 | C29 | H34 | 65.3° | 60.0° |
| N4 | C30 | H35 | H36 | 119.4° | 120.0° |
| C30 | N4 | H37 | H39 | 120.0° | 120.0° |
| C30 | N4 | H37 | H38 | 120.0° | 120.0° |
| C30 | N4 | H39 | H38 | 120.0° | 120.0° |
| C30 | C29 | C28 | H33 | 120.1° | 120.0° |
| C30 | C29 | C28 | H34 | 120.2° | 120.0° |
| C30 | C29 | C28 | C27 | 166.8° | 180.0° |
| C30 | C29 | C28 | H31 | 46.5° | 60.0° |
| C30 | C29 | C28 | H32 | 72.8° | 60.0° |
| C30 | C29 | H33 | H34 | 119.5° | 120.0° |
| C29 | C30 | H35 | H36 | 119.4° | 120.0° |
| C29 | C30 | N4 | H37 | 180.0° | 180.0° |
| C29 | C30 | N4 | H39 | 60.0° | 60.0° |
| C29 | C30 | N4 | H38 | 60.0° | 60.0° |
| C29 | C28 | C27 | H31 | 120.4° | 120.0° |
| C29 | C28 | C27 | H32 | 120.4° | 120.0° |
| C29 | C28 | C27 | O8 | 52.5° | 180.0° |
| C29 | C28 | C27 | H29 | 67.9° | 60.0° |
| C29 | C28 | C27 | H30 | 173.0° | 60.0° |
| C29 | C28 | H31 | H32 | 118.9° | 120.1° |
| C28 | C29 | H33 | H34 | 119.5° | 120.0° |
| C28 | C29 | C30 | H35 | 65.3° | 60.0° |
| C28 | C29 | C30 | H36 | 54.3° | 60.0° |
| C28 | C27 | O8 | H29 | 120.5° | 120.0° |
| C28 | C27 | O8 | H30 | 120.4° | 120.0° |
| C28 | C27 | O8 | C26 | 111.0° | 180.0° |
| C28 | C27 | H29 | H30 | 118.6° | 119.9° |
| C27 | C28 | H31 | H32 | 118.8° | 119.9° |
| C27 | C28 | C29 | H33 | 73.0° | 60.0° |
| C27 | C28 | C29 | H34 | 46.7° | 60.0° |
| C27 | O8 | C26 | C25 | 122.0° | 180.0° |
| C27 | O8 | C26 | C19 | 55.5° | 0.1° |
| O8 | C27 | H29 | H30 | 118.6° | 120.1° |
| O8 | C27 | C28 | H31 | 172.9° | 60.0° |
| O8 | C27 | C28 | H32 | 67.9° | 60.0° |
| O8 | C26 | C25 | C19 | 177.5° | 179.9° |
| O8 | C26 | C25 | C21 | 175.7° | 179.8° |
| O8 | C26 | C19 | C18 | 176.8° | 180.0° |
| O8 | C26 | C19 | H19 | 3.2° | 0.1° |
| C26 | O8 | C27 | H29 | 128.6° | 60.0° |
| C26 | O8 | C27 | H30 | 9.5° | 60.1° |
| O8 | C26 | C25 | H28 | 4.3° | 0.1° |
| C26 | C25 | C21 | H28 | 180.0° | 179.7° |
| C25 | C26 | C19 | C18 | 0.7° | 0.1° |
| C26 | C25 | C21 | O7 | 174.3° | 180.0° |
| C26 | C25 | C21 | C20 | 2.2° | 0.6° |
| C25 | C26 | C19 | H19 | 179.3° | 180.0° |
| C19 | C26 | C25 | C21 | 1.9° | 0.3° |
| C26 | C19 | C18 | H19 | 180.0° | 179.9° |
| C26 | C19 | C18 | C20 | 0.1° | 0.1° |
| C26 | C19 | C18 | O6 | 177.5° | 179.7° |
| C19 | C26 | C25 | H28 | 178.2° | 180.0° |
| C25 | C21 | O7 | C20 | 176.4° | 179.5° |
| C25 | C21 | O7 | C22 | 122.1° | 175.5° |
| C25 | C21 | C20 | C18 | 1.4° | 0.6° |
| C25 | C21 | C20 | H20 | 178.7° | 179.5° |
| C19 | C18 | C20 | C21 | 0.2° | 0.4° |
| C19 | C18 | C20 | O6 | 177.3° | 179.6° |
| C19 | C18 | O6 | C17 | 106.4° | 76.4° |
| C19 | C18 | C20 | H20 | 179.8° | 179.7° |
| C21 | O7 | C22 | C23 | 99.1° | 175.3° |
| O7 | C21 | C20 | C18 | 175.0° | 179.9° |
| O7 | C21 | C20 | H20 | 5.0° | 0.1° |
| O7 | C21 | C25 | H28 | 5.7° | 0.3° |
| C21 | O7 | C22 | H22 | 140.6° | 55.3° |
| C21 | O7 | C22 | H21 | 21.2° | 64.6° |
| C20 | C21 | O7 | C22 | 54.3° | 5.1° |
| C21 | C20 | C18 | H20 | 180.0° | 179.9° |
| C21 | C20 | C18 | O6 | 177.1° | 180.0° |
| C20 | C21 | C25 | H28 | 177.8° | 179.8° |
| O7 | C22 | C23 | H22 | 120.4° | 119.9° |
| O7 | C22 | C23 | H21 | 120.3° | 120.1° |
| O7 | C22 | C23 | C24 | 137.4° | 175.1° |
| O7 | C22 | H22 | H21 | 119.0° | 120.0° |
| O7 | C22 | C23 | H23 | 17.1° | 55.1° |
| O7 | C22 | C23 | H24 | 102.4° | 64.9° |
| C14 | N3 | C15 | C13 | 177.7° | 179.8° |
| C14 | N3 | C15 | C16 | 0.4° | 0.1° |
| C14 | N3 | C13 | O5 | 1.5° | 0.1° |
| C14 | N3 | C15 | C11 | 177.3° | 180.0° |
| C14 | N3 | C13 | N2 | 177.3° | 179.8° |
| N3 | C14 | H15 | H16 | 120.0° | 120.0° |
| N3 | C14 | H15 | H17 | 120.0° | 120.0° |
| N3 | C14 | H16 | H17 | 120.0° | 120.0° |
| C22 | C23 | C24 | H23 | 120.3° | 120.0° |
| C22 | C23 | C24 | H24 | 120.2° | 120.1° |
| C23 | C22 | H22 | H21 | 119.0° | 120.0° |
| C22 | C23 | H23 | H24 | 119.3° | 120.1° |
| C22 | C23 | C24 | H27 | 180.0° | 55.0° |
| C22 | C23 | C24 | H25 | 60.0° | 65.0° |
| C22 | C23 | C24 | H26 | 60.0° | 175.1° |
| C20 | C18 | O6 | C17 | 70.9° | 104.0° |
| C20 | C18 | C19 | H19 | 179.8° | 180.0° |
| C18 | O6 | C17 | C16 | 1.1° | 4.6° |
| C18 | O6 | C17 | C9 | 176.4° | 175.7° |
| O6 | C18 | C19 | H19 | 2.5° | 0.4° |
| O6 | C18 | C20 | H20 | 2.9° | 0.1° |
| N3 | C15 | C16 | C11 | 177.4° | 179.8° |
| N3 | C15 | C16 | C17 | 177.3° | 179.9° |
| C15 | N3 | C13 | O5 | 179.1° | 180.0° |
| C15 | N3 | C13 | N2 | 0.4° | 0.4° |
| N3 | C15 | C11 | N2 | 0.3° | 0.1° |
| N3 | C15 | C11 | C10 | 177.9° | 179.8° |
| C15 | N3 | C14 | H15 | 180.0° | 95.1° |
| C15 | N3 | C14 | H16 | 60.0° | 144.9° |
| C15 | N3 | C14 | H17 | 60.0° | 25.0° |
| N3 | C15 | C16 | H18 | 2.7° | 0.0° |
| C13 | N3 | C15 | C16 | 178.1° | 180.0° |
| N3 | C13 | O5 | N2 | 178.6° | 179.6° |
| C13 | N3 | C15 | C11 | 0.4° | 0.2° |
| N3 | C13 | N2 | C11 | 0.2° | 0.4° |
| N3 | C13 | N2 | C12 | 177.8° | 179.6° |
| C13 | N3 | C14 | H15 | 2.8° | 84.7° |
| C13 | N3 | C14 | H16 | 122.9° | 35.2° |
| C13 | N3 | C14 | H17 | 117.2° | 155.2° |
| C15 | C16 | C17 | H18 | 180.0° | 180.0° |
| C15 | C16 | C17 | O6 | 177.4° | 180.0° |
| C15 | C16 | C17 | C9 | 0.0° | 0.3° |
| C16 | C15 | C11 | N2 | 178.2° | 179.8° |
| C16 | C15 | C11 | C10 | 0.0° | 0.0° |
| C17 | C16 | C15 | C11 | 0.1° | 0.3° |
| C16 | C17 | O6 | C9 | 177.4° | 179.7° |
| C16 | C17 | C9 | C10 | 0.3° | 0.1° |
| C16 | C17 | C9 | N1 | 176.5° | 179.7° |
| O5 | C13 | N2 | C11 | 179.0° | 179.9° |
| O5 | C13 | N2 | C12 | 1.0° | 0.0° |
| C15 | C11 | N2 | C13 | 0.0° | 0.3° |
| C15 | C11 | N2 | C10 | 178.0° | 179.7° |
| C15 | C11 | N2 | C12 | 178.0° | 179.8° |
| C15 | C11 | C10 | C9 | 0.3° | 0.3° |
| C15 | C11 | C10 | H11 | 179.7° | 179.7° |
| C11 | C15 | C16 | H18 | 179.9° | 179.8° |
| C13 | N2 | C11 | C12 | 178.0° | 180.0° |
| C13 | N2 | C11 | C10 | 178.0° | 180.0° |
| C13 | N2 | C12 | H14 | 180.0° | 90.0° |
| C13 | N2 | C12 | H13 | 60.0° | 30.0° |
| C13 | N2 | C12 | H12 | 60.0° | 150.0° |
| C24 | C23 | C22 | H22 | 102.3° | 65.0° |
| C24 | C23 | C22 | H21 | 17.1° | 55.0° |
| C24 | C23 | H23 | H24 | 119.3° | 120.0° |
| C23 | C24 | H27 | H25 | 120.0° | 120.0° |
| C23 | C24 | H27 | H26 | 120.0° | 120.0° |
| C23 | C24 | H25 | H26 | 120.0° | 120.0° |
| O6 | C17 | C9 | C10 | 177.8° | 179.7° |
| O6 | C17 | C9 | N1 | 1.0° | 0.1° |
| O6 | C17 | C16 | H18 | 2.6° | 0.0° |
| C17 | C9 | C10 | C11 | 0.4° | 0.2° |
| C17 | C9 | C10 | N1 | 176.9° | 179.8° |
| C17 | C9 | N1 | S1 | 85.4° | 144.6° |
| C17 | C9 | C10 | H11 | 179.6° | 179.8° |
| C17 | C9 | N1 | H10 | 154.3° | 35.5° |
| C9 | C17 | C16 | H18 | 180.0° | 179.7° |
| N2 | C11 | C10 | C9 | 177.5° | 179.9° |
| N2 | C11 | C10 | H11 | 2.5° | 0.0° |
| C11 | N2 | C12 | H14 | 2.4° | 90.0° |
| C11 | N2 | C12 | H13 | 122.4° | 150.0° |
| C11 | N2 | C12 | H12 | 117.6° | 29.9° |
| C10 | C11 | N2 | C12 | 0.0° | 0.1° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | N1 | 176.4° | 180.0° |
| N2 | C12 | H14 | H13 | 120.0° | 120.0° |
| N2 | C12 | H14 | H12 | 120.0° | 120.0° |
| N2 | C12 | H13 | H12 | 120.0° | 120.1° |
| C1 | O1 | C2 | C4 | 132.8° | 180.0° |
| C1 | O1 | C2 | C3 | 49.8° | 0.1° |
| O1 | C1 | H2 | H1 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.1° |
| O1 | C2 | C4 | O2 | 0.2° | 0.2° |
| O1 | C2 | C4 | C3 | 177.5° | 180.0° |
| O1 | C2 | C4 | C6 | 179.1° | 180.0° |
| O1 | C2 | C3 | C8 | 178.5° | 180.0° |
| O1 | C2 | C3 | H4 | 1.5° | 0.0° |
| C2 | O1 | C1 | H2 | 180.0° | 60.0° |
| C2 | O1 | C1 | H1 | 60.0° | 59.9° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| C5 | O2 | C4 | C2 | 153.1° | 179.7° |
| C5 | O2 | C4 | C6 | 27.6° | 0.1° |
| O2 | C5 | H5 | H6 | 120.0° | 120.0° |
| O2 | C5 | H5 | H7 | 120.0° | 119.9° |
| O2 | C5 | H6 | H7 | 120.0° | 119.9° |
| C10 | C9 | N1 | S1 | 97.7° | 35.6° |
| C10 | C9 | N1 | H10 | 22.5° | 144.3° |
| C9 | N1 | S1 | H10 | 120.2° | 179.9° |
| C9 | N1 | S1 | C8 | 78.3° | 60.1° |
| C9 | N1 | S1 | O4 | 48.6° | 173.6° |
| C9 | N1 | S1 | O3 | 164.1° | 53.5° |
| N1 | C9 | C10 | H11 | 3.6° | 0.0° |
| O2 | C4 | C2 | C6 | 179.3° | 179.8° |
| O2 | C4 | C2 | C3 | 177.3° | 179.8° |
| O2 | C4 | C6 | C7 | 177.9° | 179.8° |
| C4 | O2 | C5 | H5 | 180.0° | 179.9° |
| C4 | O2 | C5 | H6 | 60.0° | 59.9° |
| C4 | O2 | C5 | H7 | 60.0° | 60.1° |
| O2 | C4 | C6 | H8 | 2.1° | 0.2° |
| C4 | C2 | C3 | C8 | 1.2° | 0.1° |
| C2 | C4 | C6 | C7 | 2.9° | 0.0° |
| C2 | C4 | C6 | H8 | 177.1° | 180.0° |
| C4 | C2 | C3 | H4 | 178.8° | 180.0° |
| C3 | C2 | C4 | C6 | 3.4° | 0.0° |
| C2 | C3 | C8 | H4 | 180.0° | 180.0° |
| C2 | C3 | C8 | C7 | 1.7° | 0.1° |
| C2 | C3 | C8 | S1 | 177.1° | 180.0° |
| N1 | S1 | C8 | C3 | 54.3° | 90.1° |
| N1 | S1 | C8 | C7 | 124.5° | 90.0° |
| N1 | S1 | C8 | O4 | 124.8° | 113.5° |
| N1 | S1 | C8 | O3 | 114.6° | 113.5° |
| N1 | S1 | O4 | O3 | 113.0° | 122.9° |
| C4 | C6 | C7 | H8 | 180.0° | 180.0° |
| C4 | C6 | C7 | C8 | 0.0° | 0.0° |
| C4 | C6 | C7 | H9 | 180.0° | 180.0° |
| C3 | C8 | C7 | C6 | 2.3° | 0.0° |
| C3 | C8 | C7 | S1 | 178.8° | 179.9° |
| C3 | C8 | S1 | O4 | 179.1° | 156.4° |
| C3 | C8 | S1 | O3 | 60.3° | 23.5° |
| C3 | C8 | C7 | H9 | 177.7° | 179.9° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | S1 | 176.5° | 180.0° |
| C7 | C8 | S1 | O4 | 0.3° | 23.5° |
| C7 | C8 | S1 | O3 | 120.9° | 156.5° |
| C8 | C7 | C6 | H8 | 180.0° | 180.0° |
| C7 | C8 | C3 | H4 | 178.3° | 180.0° |
| C8 | S1 | O4 | O3 | 121.3° | 123.0° |
| S1 | C8 | C7 | H9 | 3.5° | 0.0° |
| C8 | S1 | N1 | H10 | 161.5° | 120.0° |
| S1 | C8 | C3 | H4 | 2.9° | 0.0° |
| O4 | S1 | N1 | H10 | 71.6° | 6.5° |
| O3 | S1 | N1 | H10 | 43.9° | 126.4° |
| H5 | C5 | H6 | H7 | 119.9° | 120.0° |
| H8 | C6 | C7 | H9 | 0.0° | 0.0° |
| H14 | C12 | H13 | H12 | 120.0° | 120.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H15 | C14 | H16 | H17 | 120.0° | 120.0° |
| H29 | C27 | C28 | H31 | 52.4° | 180.0° |
| H29 | C27 | C28 | H32 | 171.7° | 60.0° |
| H30 | C27 | C28 | H31 | 66.7° | 60.0° |
| H30 | C27 | C28 | H32 | 52.6° | NaN° |
| H31 | C28 | C29 | H33 | 166.6° | 180.0° |
| H31 | C28 | C29 | H34 | 73.7° | 60.0° |
| H32 | C28 | C29 | H33 | 47.3° | 60.0° |
| H32 | C28 | C29 | H34 | 167.0° | 179.9° |
| H33 | C29 | C30 | H35 | 174.6° | 180.0° |
| H33 | C29 | C30 | H36 | 65.8° | 60.0° |
| H34 | C29 | C30 | H35 | 54.9° | 60.0° |
| H34 | C29 | C30 | H36 | 174.5° | 180.0° |
| H35 | C30 | N4 | H37 | 59.8° | 60.0° |
| H35 | C30 | N4 | H39 | 60.2° | 180.0° |
| H35 | C30 | N4 | H38 | 179.8° | 60.0° |
| H36 | C30 | N4 | H37 | 59.8° | 60.0° |
| H36 | C30 | N4 | H39 | 179.9° | 60.0° |
| H36 | C30 | N4 | H38 | 60.2° | 179.9° |
| H37 | N4 | H39 | H38 | 120.0° | 119.9° |
| H22 | C22 | C23 | H23 | 137.5° | 175.0° |
| H22 | C22 | C23 | H24 | 17.9° | 55.0° |
| H21 | C22 | C23 | H23 | 103.2° | 65.0° |
| H21 | C22 | C23 | H24 | 137.3° | 175.0° |
| H23 | C23 | C24 | H27 | 59.8° | 175.0° |
| H23 | C23 | C24 | H25 | 179.8° | 55.0° |
| H23 | C23 | C24 | H26 | 60.3° | 65.0° |
| H24 | C23 | C24 | H27 | 59.8° | 65.1° |
| H24 | C23 | C24 | H25 | 60.2° | 174.9° |
| H24 | C23 | C24 | H26 | 179.8° | 55.0° |
| H27 | C24 | H25 | H26 | 120.0° | 120.1° |
