TK5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C32 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | N5 | sing | 1.40Å | 1.43Å | |
| N4 | C26 | sing | 1.38Å | 1.34Å | |
| N5 | C26 | sing | 1.35Å | 1.36Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| N6 | C33 | doub | 1.30Å | 1.32Å | Aromatic |
| C25 | C33 | sing | 1.42Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.47Å | 1.49Å | |
| O4 | C24 | doub | 1.22Å | 1.23Å | |
| C24 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | C23 | sing | 1.46Å | 1.46Å | |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C | sing | 1.48Å | 1.50Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C3 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| N | C1 | sing | 1.47Å | 1.45Å | |
| N1 | C3 | sing | 1.46Å | 1.47Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| C6 | N2 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C9 | sing | 1.53Å | 1.53Å | |
| C2 | O3 | doub | 1.21Å | 1.23Å | |
| C4 | N2 | sing | 1.47Å | 1.48Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| N2 | S | sing | 1.66Å | 1.64Å | |
| C5 | S | sing | 1.81Å | 1.75Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C16 | sing | 1.53Å | 1.53Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C33 | H20 | sing | 1.08Å | 1.08Å | |
| C32 | H21 | sing | 1.08Å | 1.08Å | |
| C31 | H22 | sing | 1.08Å | 1.08Å | |
| C30 | H23 | sing | 1.08Å | 1.08Å | |
| C29 | H24 | sing | 1.08Å | 1.08Å | |
| C28 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.08Å | 1.08Å | |
| C18 | H29 | sing | 1.08Å | 1.08Å | |
| C21 | H30 | sing | 1.08Å | 1.08Å | |
| C20 | H31 | sing | 1.08Å | 1.08Å | |
| N | H32 | sing | 0.97Å | 1.00Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H38 | sing | 1.09Å | 1.10Å | |
| C15 | H39 | sing | 1.09Å | 1.10Å | |
| C14 | H40 | sing | 1.09Å | 1.10Å | |
| C14 | H41 | sing | 1.09Å | 1.10Å | |
| C13 | H42 | sing | 1.09Å | 1.10Å | |
| C13 | H43 | sing | 1.09Å | 1.10Å | |
| C12 | H44 | sing | 1.09Å | 1.10Å | |
| C12 | H45 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C30 | C29 | 119.9° | 120.1° |
| C30 | C31 | C32 | 120.4° | 120.1° |
| C30 | C31 | H22 | 119.8° | 119.9° |
| C31 | C30 | H23 | 120.1° | 120.0° |
| C30 | C29 | C28 | 120.4° | 120.1° |
| C29 | C30 | H23 | 120.0° | 119.9° |
| C30 | C29 | H24 | 119.8° | 120.0° |
| C31 | C32 | C27 | 119.6° | 119.9° |
| C31 | C32 | H21 | 120.2° | 120.0° |
| C32 | C31 | H22 | 119.8° | 120.0° |
| C29 | C28 | C27 | 119.6° | 119.9° |
| C28 | C29 | H24 | 119.8° | 119.9° |
| C29 | C28 | H25 | 120.2° | 120.1° |
| C32 | C27 | C28 | 120.1° | 119.9° |
| C32 | C27 | N5 | 120.0° | 120.1° |
| C27 | C32 | H21 | 120.2° | 120.0° |
| C28 | C27 | N5 | 119.9° | 120.0° |
| C27 | C28 | H25 | 120.2° | 120.0° |
| C27 | N5 | C26 | 129.2° | 125.8° |
| C27 | N5 | N6 | 118.6° | 125.8° |
| N4 | C26 | N5 | 123.5° | 126.4° |
| N4 | C26 | C25 | 130.2° | 126.5° |
| C26 | N4 | H18 | 109.5° | 120.0° |
| C26 | N4 | H19 | 109.5° | 120.0° |
| C26 | N5 | N6 | 112.1° | 108.4° |
| N5 | C26 | C25 | 106.3° | 107.1° |
| N5 | N6 | C33 | 104.5° | 109.3° |
| C26 | C25 | C33 | 104.9° | 106.9° |
| C26 | C25 | C24 | 124.7° | 126.5° |
| N6 | C33 | C25 | 112.2° | 108.2° |
| N6 | C33 | H20 | 123.9° | 125.9° |
| C33 | C25 | C24 | 130.4° | 126.5° |
| C25 | C33 | H20 | 123.9° | 125.8° |
| C25 | C24 | O4 | 120.8° | 120.0° |
| C25 | C24 | N3 | 116.6° | 120.0° |
| O4 | C24 | N3 | 122.6° | 120.0° |
| C24 | N3 | C23 | 121.5° | 120.0° |
| C24 | N3 | H14 | 119.2° | 120.0° |
| N3 | C23 | C22 | 112.4° | 109.5° |
| C23 | N3 | H14 | 119.2° | 120.0° |
| N3 | C23 | H26 | 108.7° | 109.5° |
| N3 | C23 | H27 | 108.7° | 109.5° |
| C23 | C22 | C21 | 120.8° | 119.9° |
| C23 | C22 | C19 | 121.1° | 119.8° |
| C22 | C23 | H26 | 108.7° | 109.5° |
| C22 | C23 | H27 | 108.7° | 109.4° |
| C22 | C21 | C20 | 121.0° | 120.1° |
| C21 | C22 | C19 | 118.2° | 120.3° |
| C22 | C21 | H30 | 119.5° | 119.9° |
| C21 | C20 | C17 | 120.8° | 119.9° |
| C20 | C21 | H30 | 119.5° | 120.0° |
| C21 | C20 | H31 | 119.6° | 120.0° |
| C22 | C19 | C18 | 121.0° | 120.1° |
| C22 | C19 | H28 | 119.5° | 119.9° |
| C20 | C17 | C18 | 118.3° | 119.7° |
| C20 | C17 | C | 118.8° | 120.1° |
| C17 | C20 | H31 | 119.6° | 120.1° |
| C19 | C18 | C17 | 120.7° | 119.9° |
| C18 | C19 | H28 | 119.5° | 120.0° |
| C19 | C18 | H29 | 119.7° | 120.0° |
| C18 | C17 | C | 122.8° | 120.2° |
| C17 | C18 | H29 | 119.7° | 120.1° |
| C17 | C | O | 120.9° | 120.0° |
| C17 | C | N | 117.8° | 120.0° |
| O | C | N | 121.4° | 120.0° |
| C7 | C8 | C3 | 110.5° | 109.6° |
| C8 | C7 | C6 | 111.3° | 109.3° |
| C8 | C7 | H2 | 109.0° | 109.5° |
| C8 | C7 | H3 | 109.0° | 109.5° |
| C7 | C8 | H4 | 109.2° | 109.5° |
| C7 | C8 | H5 | 109.2° | 109.5° |
| C8 | C3 | N1 | 111.4° | 109.5° |
| C8 | C3 | C4 | 109.2° | 109.3° |
| C3 | C8 | H4 | 109.2° | 109.4° |
| C3 | C8 | H5 | 109.2° | 109.5° |
| C8 | C3 | H17 | 105.4° | 109.5° |
| C7 | C6 | N2 | 116.0° | 108.8° |
| C6 | C7 | H2 | 109.0° | 109.5° |
| C6 | C7 | H3 | 109.0° | 109.5° |
| C7 | C6 | H12 | 107.8° | 109.6° |
| C7 | C6 | H13 | 107.8° | 109.6° |
| C | N | C1 | 120.0° | 120.0° |
| C | N | H32 | 120.0° | 120.0° |
| N | C1 | C2 | 110.1° | 109.5° |
| N | C1 | C9 | 110.2° | 109.5° |
| N | C1 | H8 | 108.0° | 109.4° |
| C1 | N | H32 | 120.0° | 120.0° |
| C3 | N1 | C2 | 124.1° | 120.0° |
| N1 | C3 | C4 | 118.7° | 109.5° |
| C3 | N1 | H1 | 118.0° | 120.1° |
| N1 | C3 | H17 | 105.8° | 109.6° |
| N1 | C2 | C1 | 116.3° | 120.0° |
| N1 | C2 | O3 | 123.3° | 120.0° |
| C2 | N1 | H1 | 118.0° | 119.9° |
| C6 | N2 | C4 | 113.0° | 118.8° |
| C6 | N2 | S | 117.0° | 120.6° |
| N2 | C6 | H12 | 107.8° | 109.6° |
| N2 | C6 | H13 | 107.8° | 109.6° |
| C3 | C4 | N2 | 108.9° | 108.8° |
| C3 | C4 | H15 | 109.6° | 109.6° |
| C3 | C4 | H16 | 109.6° | 109.7° |
| C4 | C3 | H17 | 105.3° | 109.5° |
| C2 | C1 | C9 | 114.3° | 109.5° |
| C1 | C2 | O3 | 120.5° | 120.0° |
| C2 | C1 | H8 | 107.0° | 109.5° |
| C1 | C9 | C10 | 118.9° | 109.5° |
| C1 | C9 | H6 | 107.0° | 109.5° |
| C1 | C9 | H7 | 107.1° | 109.5° |
| C9 | C1 | H8 | 107.0° | 109.5° |
| C4 | N2 | S | 121.1° | 120.6° |
| N2 | C4 | H15 | 109.6° | 109.6° |
| N2 | C4 | H16 | 109.6° | 109.6° |
| C12 | C13 | C14 | 110.8° | 109.5° |
| C13 | C12 | C11 | 113.3° | 109.5° |
| C12 | C13 | H42 | 109.1° | 109.5° |
| C12 | C13 | H43 | 109.2° | 109.5° |
| C13 | C12 | H44 | 108.5° | 109.5° |
| C13 | C12 | H45 | 108.5° | 109.5° |
| C13 | C14 | C15 | 110.2° | 109.5° |
| C13 | C14 | H40 | 109.3° | 109.5° |
| C13 | C14 | H41 | 109.3° | 109.5° |
| C14 | C13 | H42 | 109.2° | 109.5° |
| C14 | C13 | H43 | 109.1° | 109.5° |
| N2 | S | C5 | 107.6° | 104.5° |
| N2 | S | O1 | 107.1° | 104.3° |
| N2 | S | O2 | 106.9° | 104.3° |
| C5 | S | O1 | 108.2° | 110.5° |
| C5 | S | O2 | 108.2° | 110.5° |
| S | C5 | H9 | 109.5° | 109.5° |
| S | C5 | H10 | 109.4° | 109.5° |
| S | C5 | H11 | 109.5° | 109.5° |
| C12 | C11 | C10 | 111.2° | 109.5° |
| C12 | C11 | C16 | 110.4° | 109.5° |
| C12 | C11 | H35 | 108.2° | 109.5° |
| C11 | C12 | H44 | 108.5° | 109.5° |
| C11 | C12 | H45 | 108.5° | 109.5° |
| C9 | C10 | C11 | 116.1° | 109.5° |
| C10 | C9 | H6 | 107.1° | 109.4° |
| C10 | C9 | H7 | 107.0° | 109.4° |
| C9 | C10 | H33 | 107.8° | 109.4° |
| C9 | C10 | H34 | 107.8° | 109.4° |
| C10 | C11 | C16 | 110.4° | 109.5° |
| C11 | C10 | H33 | 107.8° | 109.5° |
| C11 | C10 | H34 | 107.8° | 109.5° |
| C10 | C11 | H35 | 108.2° | 109.5° |
| C11 | C16 | C15 | 113.7° | 109.5° |
| C16 | C11 | H35 | 108.2° | 109.4° |
| C11 | C16 | H36 | 108.4° | 109.5° |
| C11 | C16 | H37 | 108.4° | 109.5° |
| O1 | S | O2 | 118.5° | 121.0° |
| C14 | C15 | C16 | 110.9° | 109.5° |
| C14 | C15 | H38 | 109.1° | 109.5° |
| C14 | C15 | H39 | 109.1° | 109.4° |
| C15 | C14 | H40 | 109.3° | 109.4° |
| C15 | C14 | H41 | 109.3° | 109.4° |
| C15 | C16 | H36 | 108.4° | 109.4° |
| C15 | C16 | H37 | 108.4° | 109.5° |
| C16 | C15 | H38 | 109.1° | 109.5° |
| C16 | C15 | H39 | 109.1° | 109.4° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.4° |
| H9 | C5 | H11 | 109.5° | 109.4° |
| H10 | C5 | H11 | 109.5° | 109.4° |
| H12 | C6 | H13 | 109.5° | 109.7° |
| H15 | C4 | H16 | 109.5° | 109.6° |
| H18 | N4 | H19 | 109.5° | 120.1° |
| H26 | C23 | H27 | 109.5° | 109.5° |
| H33 | C10 | H34 | 109.5° | 109.5° |
| H36 | C16 | H37 | 109.5° | 109.5° |
| H38 | C15 | H39 | 109.5° | 109.5° |
| H40 | C14 | H41 | 109.4° | 109.5° |
| H42 | C13 | H43 | 109.4° | 109.4° |
| H44 | C12 | H45 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C30 | C29 | H23 | 180.0° | 180.0° |
| C30 | C31 | C32 | H22 | 180.0° | 179.9° |
| C31 | C30 | C29 | C28 | 0.6° | 0.3° |
| C30 | C31 | C32 | C27 | 0.2° | 0.0° |
| C30 | C31 | C32 | H21 | 179.8° | 179.9° |
| C31 | C30 | C29 | H24 | 179.4° | 180.0° |
| C29 | C30 | C31 | C32 | 0.4° | 0.0° |
| C30 | C29 | C28 | H24 | 180.0° | 179.7° |
| C30 | C29 | C28 | C27 | 0.1° | 0.6° |
| C29 | C30 | C31 | H22 | 179.6° | 180.0° |
| C30 | C29 | C28 | H25 | 179.9° | 180.0° |
| C31 | C32 | C27 | H21 | 180.0° | 180.0° |
| C31 | C32 | C27 | C28 | 0.7° | 0.3° |
| C31 | C32 | C27 | N5 | 177.8° | 180.0° |
| C32 | C31 | C30 | H23 | 179.5° | 180.0° |
| C29 | C28 | C27 | C32 | 0.6° | 0.6° |
| C29 | C28 | C27 | H25 | 180.0° | 179.4° |
| C29 | C28 | C27 | N5 | 177.9° | 179.7° |
| C28 | C29 | C30 | H23 | 179.4° | 179.7° |
| C32 | C27 | C28 | N5 | 178.5° | 179.7° |
| C32 | C27 | N5 | C26 | 67.1° | 145.0° |
| C32 | C27 | N5 | N6 | 113.7° | 35.5° |
| C27 | C32 | C31 | H22 | 179.8° | 180.0° |
| C32 | C27 | C28 | H25 | 179.4° | 180.0° |
| C28 | C27 | N5 | C26 | 114.4° | 35.3° |
| C28 | C27 | N5 | N6 | 64.8° | 144.2° |
| C28 | C27 | C32 | H21 | 179.3° | 179.7° |
| C27 | C28 | C29 | H24 | 179.9° | 179.7° |
| C27 | N5 | C26 | N4 | 0.1° | 0.4° |
| C27 | N5 | C26 | N6 | 179.2° | 179.6° |
| C27 | N5 | C26 | C25 | 179.0° | 180.0° |
| C27 | N5 | N6 | C33 | 179.3° | 179.8° |
| N5 | C27 | C32 | H21 | 2.2° | 0.0° |
| N5 | C27 | C28 | H25 | 2.1° | 0.3° |
| N4 | C26 | N5 | C25 | 178.9° | 179.5° |
| N4 | C26 | N5 | N6 | 179.2° | 180.0° |
| N4 | C26 | C25 | C33 | 179.2° | 180.0° |
| N4 | C26 | C25 | C24 | 0.9° | 0.3° |
| C26 | N4 | H18 | H19 | 120.0° | 179.9° |
| C26 | N5 | N6 | C33 | 0.0° | 0.3° |
| N5 | C26 | C25 | C33 | 0.4° | 0.5° |
| N5 | C26 | C25 | C24 | 177.9° | 179.9° |
| N5 | C26 | N4 | H18 | 180.0° | 0.1° |
| N5 | C26 | N4 | H19 | 60.0° | 180.0° |
| N6 | N5 | C26 | C25 | 0.3° | 0.5° |
| N5 | N6 | C33 | C25 | 0.3° | 0.0° |
| N5 | N6 | C33 | H20 | 179.7° | 179.9° |
| C26 | C25 | C33 | N6 | 0.4° | 0.3° |
| C26 | C25 | C33 | C24 | 178.2° | 179.7° |
| C26 | C25 | C24 | O4 | 5.2° | 0.3° |
| C26 | C25 | C24 | N3 | 176.7° | 179.7° |
| C25 | C26 | N4 | H18 | 1.3° | 179.5° |
| C25 | C26 | N4 | H19 | 121.4° | 0.5° |
| C26 | C25 | C33 | H20 | 179.6° | 179.8° |
| N6 | C33 | C25 | H20 | 180.0° | 179.9° |
| N6 | C33 | C25 | C24 | 177.7° | 180.0° |
| C33 | C25 | C24 | O4 | 172.7° | 180.0° |
| C33 | C25 | C24 | N3 | 5.5° | 0.1° |
| C25 | C24 | O4 | N3 | 178.0° | 179.9° |
| C25 | C24 | N3 | C23 | 178.6° | 180.0° |
| C25 | C24 | N3 | H14 | 1.4° | 0.1° |
| C24 | C25 | C33 | H20 | 2.3° | 0.1° |
| O4 | C24 | N3 | C23 | 0.4° | 0.0° |
| O4 | C24 | N3 | H14 | 179.6° | 180.0° |
| C24 | N3 | C23 | H14 | 180.0° | 180.0° |
| C24 | N3 | C23 | C22 | 86.3° | 180.0° |
| C24 | N3 | C23 | H26 | 153.3° | 60.0° |
| C24 | N3 | C23 | H27 | 34.2° | 60.0° |
| N3 | C23 | C22 | H26 | 120.4° | 120.0° |
| N3 | C23 | C22 | H27 | 120.4° | 120.0° |
| N3 | C23 | C22 | C21 | 12.4° | 90.3° |
| N3 | C23 | C22 | C19 | 166.0° | 90.0° |
| N3 | C23 | H26 | H27 | 118.7° | 120.1° |
| C23 | C22 | C21 | C19 | 178.5° | 179.7° |
| C23 | C22 | C21 | C20 | 176.7° | 180.0° |
| C23 | C22 | C19 | C18 | 178.0° | 180.0° |
| C22 | C23 | N3 | H14 | 93.7° | 0.0° |
| C22 | C23 | H26 | H27 | 118.7° | 119.9° |
| C23 | C22 | C19 | H28 | 2.0° | 0.0° |
| C23 | C22 | C21 | H30 | 3.3° | 0.0° |
| C22 | C21 | C20 | H30 | 180.0° | 180.0° |
| C22 | C21 | C20 | C17 | 1.1° | 0.0° |
| C21 | C22 | C19 | C18 | 0.5° | 0.3° |
| C21 | C22 | C23 | H26 | 132.9° | 149.7° |
| C21 | C22 | C23 | H27 | 108.0° | 29.8° |
| C21 | C22 | C19 | H28 | 179.5° | 179.8° |
| C22 | C21 | C20 | H31 | 178.9° | 180.0° |
| C20 | C21 | C22 | C19 | 1.7° | 0.2° |
| C21 | C20 | C17 | H31 | 180.0° | 180.0° |
| C21 | C20 | C17 | C18 | 0.8° | 0.3° |
| C21 | C20 | C17 | C | 175.1° | 180.0° |
| C22 | C19 | C18 | H28 | 180.0° | 180.0° |
| C22 | C19 | C18 | C17 | 1.5° | 0.0° |
| C19 | C22 | C23 | H26 | 45.5° | 30.0° |
| C19 | C22 | C23 | H27 | 73.6° | 150.0° |
| C22 | C19 | C18 | H29 | 178.5° | 180.0° |
| C19 | C22 | C21 | H30 | 178.2° | 179.7° |
| C20 | C17 | C18 | C19 | 2.1° | 0.3° |
| C20 | C17 | C18 | C | 175.8° | 179.7° |
| C20 | C17 | C | O | 21.8° | 0.1° |
| C20 | C17 | C | N | 158.3° | 180.0° |
| C20 | C17 | C18 | H29 | 177.9° | 179.7° |
| C17 | C20 | C21 | H30 | 178.9° | 180.0° |
| C19 | C18 | C17 | H29 | 180.0° | 180.0° |
| C19 | C18 | C17 | C | 173.7° | 180.0° |
| C18 | C17 | C | O | 153.9° | 179.8° |
| C18 | C17 | C | N | 25.9° | 0.3° |
| C17 | C18 | C19 | H28 | 178.5° | 180.0° |
| C18 | C17 | C20 | H31 | 179.2° | 179.7° |
| C17 | C | O | N | 179.9° | 179.9° |
| C17 | C | N | C1 | 176.0° | 180.0° |
| C | C17 | C18 | H29 | 6.3° | 0.0° |
| C | C17 | C20 | H31 | 4.9° | 0.0° |
| C17 | C | N | H32 | 4.0° | 0.0° |
| O | C | N | C1 | 3.8° | 0.0° |
| O | C | N | H32 | 176.2° | 179.9° |
| C7 | C8 | C3 | H4 | 120.2° | 120.0° |
| C7 | C8 | C3 | H5 | 120.1° | 120.0° |
| C8 | C7 | C6 | H2 | 120.3° | 120.0° |
| C8 | C7 | C6 | H3 | 120.3° | 120.0° |
| C7 | C8 | C3 | N1 | 165.6° | 178.7° |
| C8 | C7 | C6 | N2 | 43.8° | 54.6° |
| C7 | C8 | C3 | C4 | 61.3° | 61.4° |
| C8 | C7 | H2 | H3 | 119.2° | 120.1° |
| C7 | C8 | H4 | H5 | 119.5° | 120.0° |
| C8 | C7 | C6 | H12 | 77.2° | 65.2° |
| C8 | C7 | C6 | H13 | 164.7° | 174.4° |
| C7 | C8 | C3 | H17 | 51.4° | 58.6° |
| C3 | C8 | C7 | C6 | 50.3° | 61.4° |
| C8 | C3 | N1 | C4 | 128.1° | 119.8° |
| C8 | C3 | N1 | H17 | 114.0° | 120.1° |
| C8 | C3 | N1 | C2 | 168.7° | 85.0° |
| C8 | C3 | C4 | H17 | 112.7° | 119.9° |
| C8 | C3 | C4 | N2 | 63.6° | 54.6° |
| C8 | C3 | N1 | H1 | 11.3° | 94.7° |
| C3 | C8 | C7 | H2 | 170.6° | 178.7° |
| C3 | C8 | C7 | H3 | 70.0° | 58.6° |
| C3 | C8 | H4 | H5 | 119.5° | 119.9° |
| C8 | C3 | C4 | H15 | 176.5° | 65.2° |
| C8 | C3 | C4 | H16 | 56.3° | 174.5° |
| C7 | C6 | N2 | H12 | 120.9° | 119.8° |
| C7 | C6 | N2 | H13 | 121.0° | 119.8° |
| C7 | C6 | N2 | C4 | 47.5° | 53.6° |
| C7 | C6 | N2 | S | 100.4° | 126.4° |
| C6 | C7 | H2 | H3 | 119.2° | 120.0° |
| C6 | C7 | C8 | H4 | 170.5° | 178.6° |
| C6 | C7 | C8 | H5 | 69.9° | 58.7° |
| C7 | C6 | H12 | H13 | 117.0° | 120.3° |
| C | N | C1 | H32 | 180.0° | 180.0° |
| C | N | C1 | C2 | 144.6° | 155.0° |
| C | N | C1 | C9 | 88.5° | 85.0° |
| C | N | C1 | H8 | 28.1° | 35.0° |
| N | C1 | C2 | N1 | 66.5° | 179.9° |
| N | C1 | C2 | C9 | 124.7° | 120.0° |
| N | C1 | C2 | H8 | 117.1° | 119.9° |
| N | C1 | C9 | H8 | 117.2° | 119.9° |
| N | C1 | C2 | O3 | 113.5° | 0.1° |
| N | C1 | C9 | C10 | 173.2° | 65.0° |
| N | C1 | C9 | H6 | 51.8° | 55.0° |
| N | C1 | C9 | H7 | 65.5° | 175.0° |
| C3 | N1 | C2 | H1 | 180.0° | 179.7° |
| N1 | C3 | C4 | H17 | 118.1° | 120.1° |
| C3 | N1 | C2 | C1 | 160.0° | 180.0° |
| C3 | N1 | C2 | O3 | 20.0° | 0.1° |
| N1 | C3 | C4 | N2 | 167.3° | 174.6° |
| N1 | C3 | C8 | H4 | 45.5° | 58.7° |
| N1 | C3 | C8 | H5 | 74.2° | 61.2° |
| N1 | C3 | C4 | H15 | 47.3° | 54.8° |
| N1 | C3 | C4 | H16 | 72.8° | 65.6° |
| C2 | N1 | C3 | C4 | 40.6° | 155.2° |
| N1 | C2 | C1 | O3 | 180.0° | 179.9° |
| N1 | C2 | C1 | C9 | 168.8° | 60.1° |
| N1 | C2 | C1 | H8 | 50.6° | 60.0° |
| C2 | N1 | C3 | H17 | 77.3° | 35.1° |
| C6 | N2 | C4 | C3 | 56.1° | 53.6° |
| C6 | N2 | C4 | S | 146.5° | 180.0° |
| C6 | N2 | S | C5 | 30.7° | 90.0° |
| C6 | N2 | S | O1 | 146.8° | 26.1° |
| C6 | N2 | S | O2 | 85.3° | 153.9° |
| N2 | C6 | C7 | H2 | 164.1° | 174.6° |
| N2 | C6 | C7 | H3 | 76.5° | 65.4° |
| N2 | C6 | H12 | H13 | 117.1° | 120.4° |
| C6 | N2 | C4 | H15 | 176.1° | 66.2° |
| C6 | N2 | C4 | H16 | 63.8° | 173.5° |
| C3 | C4 | N2 | H15 | 119.9° | 119.8° |
| C3 | C4 | N2 | H16 | 119.9° | 119.9° |
| C3 | C4 | N2 | S | 90.4° | 126.4° |
| C4 | C3 | N1 | H1 | 139.4° | 25.1° |
| C4 | C3 | C8 | H4 | 178.5° | 178.6° |
| C4 | C3 | C8 | H5 | 58.8° | 58.7° |
| C3 | C4 | H15 | H16 | 120.3° | 120.4° |
| C2 | C1 | C9 | H8 | 118.2° | 120.1° |
| C2 | C1 | C9 | C10 | 62.2° | 175.0° |
| C1 | C2 | N1 | H1 | 20.0° | 0.3° |
| C2 | C1 | C9 | H6 | 176.4° | 65.0° |
| C2 | C1 | C9 | H7 | 59.1° | 55.0° |
| C2 | C1 | N | H32 | 35.5° | 25.0° |
| C9 | C1 | C2 | O3 | 11.1° | 120.1° |
| C1 | C9 | C10 | H6 | 121.3° | 120.0° |
| C1 | C9 | C10 | H7 | 121.3° | 120.0° |
| C1 | C9 | C10 | C11 | 58.7° | 180.0° |
| C1 | C9 | H6 | H7 | 115.7° | 120.1° |
| C9 | C1 | N | H32 | 91.5° | 95.0° |
| C1 | C9 | C10 | H33 | 179.6° | 60.0° |
| C1 | C9 | C10 | H34 | 62.3° | 60.0° |
| O3 | C2 | N1 | H1 | 160.0° | 179.8° |
| O3 | C2 | C1 | H8 | 129.4° | 119.9° |
| C4 | N2 | S | C5 | 114.6° | 90.0° |
| C4 | N2 | S | O1 | 1.5° | 153.9° |
| C4 | N2 | S | O2 | 129.4° | 26.0° |
| C4 | N2 | C6 | H12 | 73.4° | 66.2° |
| C4 | N2 | C6 | H13 | 168.5° | 173.4° |
| N2 | C4 | H15 | H16 | 120.2° | 120.3° |
| N2 | C4 | C3 | H17 | 49.1° | 65.3° |
| C12 | C13 | C14 | H42 | 120.2° | 120.0° |
| C12 | C13 | C14 | H43 | 120.2° | 120.1° |
| C13 | C12 | C11 | H44 | 120.6° | 120.0° |
| C13 | C12 | C11 | H45 | 120.6° | 120.0° |
| C13 | C12 | C11 | C10 | 173.1° | NaN° |
| C13 | C12 | C11 | C16 | 50.1° | 60.0° |
| C12 | C13 | C14 | C15 | 58.8° | 60.0° |
| C13 | C12 | C11 | H35 | 68.2° | 60.0° |
| C12 | C13 | C14 | H40 | 178.9° | 59.9° |
| C12 | C13 | C14 | H41 | 61.4° | 180.0° |
| C12 | C13 | H42 | H43 | 119.4° | 120.0° |
| C13 | C12 | H44 | H45 | 118.2° | 120.0° |
| C14 | C13 | C12 | C11 | 55.8° | 60.0° |
| C13 | C14 | C15 | H40 | 120.1° | 120.0° |
| C13 | C14 | C15 | H41 | 120.1° | 120.1° |
| C13 | C14 | C15 | C16 | 57.8° | 59.9° |
| C13 | C14 | C15 | H38 | 62.4° | 180.0° |
| C13 | C14 | C15 | H39 | 178.0° | 60.0° |
| C13 | C14 | H40 | H41 | 119.6° | 120.1° |
| C14 | C13 | H42 | H43 | 119.4° | 120.0° |
| C14 | C13 | C12 | H44 | 64.8° | 180.0° |
| C14 | C13 | C12 | H45 | 176.4° | 60.0° |
| N2 | S | C5 | O1 | 115.4° | 111.7° |
| N2 | S | C5 | O2 | 115.1° | 111.6° |
| N2 | S | O1 | O2 | 120.8° | 116.8° |
| N2 | S | C5 | H9 | 180.0° | 60.0° |
| N2 | S | C5 | H10 | 60.0° | 180.0° |
| N2 | S | C5 | H11 | 60.0° | 60.0° |
| S | N2 | C6 | H12 | 138.6° | 113.8° |
| S | N2 | C6 | H13 | 20.5° | 6.6° |
| S | N2 | C4 | H15 | 29.6° | 113.8° |
| S | N2 | C4 | H16 | 149.7° | 6.5° |
| C5 | S | O1 | O2 | 123.5° | 131.5° |
| S | C5 | H9 | H10 | 120.0° | 120.0° |
| S | C5 | H9 | H11 | 120.0° | 120.1° |
| S | C5 | H10 | H11 | 120.0° | 120.1° |
| C12 | C11 | C10 | C9 | 60.8° | 65.0° |
| C12 | C11 | C10 | C16 | 122.9° | 120.0° |
| C12 | C11 | C10 | H35 | 118.8° | 120.0° |
| C12 | C11 | C16 | H35 | 118.3° | 120.0° |
| C12 | C11 | C16 | C15 | 49.3° | 60.0° |
| C12 | C11 | C10 | H33 | 60.1° | 55.0° |
| C12 | C11 | C10 | H34 | 178.2° | 175.1° |
| C12 | C11 | C16 | H36 | 71.3° | 60.0° |
| C12 | C11 | C16 | H37 | 169.9° | 180.0° |
| C11 | C12 | C13 | H42 | 64.4° | 180.0° |
| C11 | C12 | C13 | H43 | 176.0° | 60.1° |
| C11 | C12 | H44 | H45 | 118.2° | 120.0° |
| C9 | C10 | C11 | H33 | 121.0° | 120.0° |
| C9 | C10 | C11 | H34 | 121.0° | 119.9° |
| C9 | C10 | C11 | C16 | 176.2° | 175.0° |
| C10 | C9 | H6 | H7 | 115.7° | 119.9° |
| C10 | C9 | C1 | H8 | 56.0° | 55.0° |
| C9 | C10 | H33 | H34 | 117.0° | 119.9° |
| C9 | C10 | C11 | H35 | 57.9° | 55.0° |
| C10 | C11 | C16 | H35 | 118.3° | 120.0° |
| C10 | C11 | C16 | C15 | 172.7° | 180.0° |
| C11 | C10 | C9 | H6 | 62.7° | 60.0° |
| C11 | C10 | C9 | H7 | 180.0° | 60.0° |
| C11 | C10 | H33 | H34 | 117.0° | 120.1° |
| C10 | C11 | C16 | H36 | 52.1° | 60.0° |
| C10 | C11 | C16 | H37 | 66.7° | 60.0° |
| C10 | C11 | C12 | H44 | 52.5° | 60.0° |
| C10 | C11 | C12 | H45 | 66.4° | 60.0° |
| C11 | C16 | C15 | C14 | 54.1° | 59.9° |
| C11 | C16 | C15 | H36 | 120.6° | 120.0° |
| C11 | C16 | C15 | H37 | 120.6° | 120.0° |
| C16 | C11 | C10 | H33 | 62.8° | 65.1° |
| C16 | C11 | C10 | H34 | 55.2° | 55.0° |
| C11 | C16 | H36 | H37 | 118.1° | 120.0° |
| C11 | C16 | C15 | H38 | 66.2° | 180.0° |
| C11 | C16 | C15 | H39 | 174.3° | 60.0° |
| C16 | C11 | C12 | H44 | 70.5° | 180.0° |
| C16 | C11 | C12 | H45 | 170.7° | 60.0° |
| O1 | S | C5 | H9 | 64.7° | 171.7° |
| O1 | S | C5 | H10 | 175.4° | 68.4° |
| O1 | S | C5 | H11 | 55.4° | 51.7° |
| O2 | S | C5 | H9 | 64.9° | 51.6° |
| O2 | S | C5 | H10 | 55.1° | 68.3° |
| O2 | S | C5 | H11 | 175.1° | 171.6° |
| C14 | C15 | C16 | H38 | 120.2° | 120.0° |
| C14 | C15 | C16 | H39 | 120.2° | 119.9° |
| C14 | C15 | C16 | H36 | 66.6° | 60.0° |
| C14 | C15 | C16 | H37 | 174.7° | 180.0° |
| C14 | C15 | H38 | H39 | 119.4° | 120.0° |
| C15 | C14 | H40 | H41 | 119.7° | 119.9° |
| C15 | C14 | C13 | H42 | 61.5° | 180.0° |
| C15 | C14 | C13 | H43 | 179.0° | 60.1° |
| C15 | C16 | C11 | H35 | 69.0° | 60.0° |
| C15 | C16 | H36 | H37 | 118.1° | 120.0° |
| C16 | C15 | H38 | H39 | 119.3° | 120.0° |
| C16 | C15 | C14 | H40 | 177.9° | 60.0° |
| C16 | C15 | C14 | H41 | 62.3° | 180.0° |
| H1 | N1 | C3 | H17 | 102.7° | 145.2° |
| H2 | C7 | C8 | H4 | 69.3° | 58.6° |
| H2 | C7 | C8 | H5 | 50.4° | 61.3° |
| H2 | C7 | C6 | H12 | 43.1° | 54.8° |
| H2 | C7 | C6 | H13 | 75.0° | 65.6° |
| H3 | C7 | C8 | H4 | 50.2° | 61.4° |
| H3 | C7 | C8 | H5 | 169.8° | 178.6° |
| H3 | C7 | C6 | H12 | 162.6° | 174.8° |
| H3 | C7 | C6 | H13 | 44.4° | 54.5° |
| H4 | C8 | C3 | H17 | 68.8° | 61.5° |
| H5 | C8 | C3 | H17 | 171.5° | 178.6° |
| H6 | C9 | C1 | H8 | 65.4° | 174.9° |
| H6 | C9 | C10 | H33 | 58.3° | 180.0° |
| H6 | C9 | C10 | H34 | 176.4° | 60.0° |
| H7 | C9 | C1 | H8 | 177.3° | 65.0° |
| H7 | C9 | C10 | H33 | 59.1° | 60.0° |
| H7 | C9 | C10 | H34 | 59.0° | 180.0° |
| H8 | C1 | N | H32 | 152.0° | 145.0° |
| H9 | C5 | H10 | H11 | 120.0° | 119.9° |
| H14 | N3 | C23 | H26 | 26.7° | 120.0° |
| H14 | N3 | C23 | H27 | 145.8° | 120.0° |
| H15 | C4 | C3 | H17 | 70.8° | 174.9° |
| H16 | C4 | C3 | H17 | 169.0° | 54.6° |
| H21 | C32 | C31 | H22 | 0.2° | 0.0° |
| H22 | C31 | C30 | H23 | 0.5° | 0.0° |
| H23 | C30 | C29 | H24 | 0.6° | 0.0° |
| H24 | C29 | C28 | H25 | 0.1° | 0.3° |
| H28 | C19 | C18 | H29 | 1.4° | 0.0° |
| H30 | C21 | C20 | H31 | 1.1° | 0.0° |
| H33 | C10 | C11 | H35 | 178.9° | 175.0° |
| H34 | C10 | C11 | H35 | 63.1° | 64.9° |
| H35 | C11 | C16 | H36 | 170.4° | 180.0° |
| H35 | C11 | C16 | H37 | 51.6° | 60.0° |
| H35 | C11 | C12 | H44 | 171.2° | 60.0° |
| H35 | C11 | C12 | H45 | 52.4° | 180.0° |
| H36 | C16 | C15 | H38 | 173.2° | 60.0° |
| H36 | C16 | C15 | H39 | 53.7° | 179.9° |
| H37 | C16 | C15 | H38 | 54.4° | 60.0° |
| H37 | C16 | C15 | H39 | 65.1° | 60.0° |
| H38 | C15 | C14 | H40 | 57.7° | 60.0° |
| H38 | C15 | C14 | H41 | 177.5° | 60.0° |
| H39 | C15 | C14 | H40 | 61.9° | 179.9° |
| H39 | C15 | C14 | H41 | 57.9° | 60.1° |
| H40 | C14 | C13 | H42 | 58.7° | 60.1° |
| H40 | C14 | C13 | H43 | 60.9° | NaN° |
| H41 | C14 | C13 | H42 | 178.4° | 60.0° |
| H41 | C14 | C13 | H43 | 58.9° | 59.9° |
| H42 | C13 | C12 | H44 | 175.0° | 60.0° |
| H42 | C13 | C12 | H45 | 56.1° | 60.0° |
| H43 | C13 | C12 | H44 | 55.4° | 60.0° |
| H43 | C13 | C12 | H45 | 63.4° | 179.9° |
