TBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C29 | sing | 1.40Å | 1.41Å | Aromatic |
| C30 | C31 | doub | 1.36Å | 1.37Å | Aromatic |
| C29 | C28 | doub | 1.35Å | 1.35Å | Aromatic |
| C31 | C27 | sing | 1.41Å | 1.42Å | Aromatic |
| C28 | N5 | sing | 1.36Å | 1.38Å | Aromatic |
| C27 | N5 | sing | 1.37Å | 1.39Å | Aromatic |
| C27 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| N5 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | C26 | sing | 1.32Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.37Å | Aromatic |
| C25 | C24 | sing | 1.42Å | 1.48Å | |
| O4 | C24 | doub | 1.22Å | 1.22Å | |
| C24 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C23 | sing | 1.47Å | 1.46Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C8 | C3 | sing | 1.53Å | 1.51Å | |
| C17 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C | sing | 1.48Å | 1.50Å | |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| O | C | doub | 1.22Å | 1.23Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| C3 | N1 | sing | 1.46Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| C4 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | S | sing | 1.66Å | 1.63Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C9 | sing | 1.53Å | 1.52Å | |
| C2 | O3 | doub | 1.21Å | 1.23Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| O2 | S | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | C5 | sing | 1.81Å | 1.75Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C29 | H10 | sing | 1.08Å | 1.08Å | |
| C30 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.08Å | 1.08Å | |
| C19 | H30 | sing | 1.08Å | 1.08Å | |
| C21 | H31 | sing | 1.08Å | 1.08Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C31 | H34 | sing | 1.08Å | 1.08Å | |
| C4 | H35 | sing | 1.09Å | 1.10Å | |
| C4 | H36 | sing | 1.09Å | 1.10Å | |
| C7 | H37 | sing | 1.09Å | 1.10Å | |
| C7 | H38 | sing | 1.09Å | 1.10Å | |
| C8 | H39 | sing | 1.09Å | 1.10Å | |
| C8 | H40 | sing | 1.09Å | 1.10Å | |
| N1 | H41 | sing | 0.97Å | 1.00Å | |
| N3 | H42 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C30 | C31 | 120.6° | 119.6° |
| C30 | C29 | C28 | 120.1° | 120.1° |
| C30 | C29 | H10 | 119.9° | 120.0° |
| C29 | C30 | H11 | 119.7° | 120.2° |
| C30 | C31 | C27 | 119.6° | 119.4° |
| C31 | C30 | H11 | 119.7° | 120.2° |
| C30 | C31 | H34 | 120.2° | 120.3° |
| C29 | C28 | N5 | 119.8° | 120.7° |
| C29 | C28 | H8 | 120.1° | 119.6° |
| C28 | C29 | H10 | 119.9° | 119.9° |
| C31 | C27 | N5 | 117.9° | 119.5° |
| C31 | C27 | N4 | 130.8° | 131.9° |
| C27 | C31 | H34 | 120.2° | 120.3° |
| C28 | N5 | C27 | 122.0° | 120.7° |
| C28 | N5 | C25 | 131.4° | 132.4° |
| N5 | C28 | H8 | 120.1° | 119.7° |
| N5 | C27 | N4 | 111.2° | 108.6° |
| C27 | N5 | C25 | 106.6° | 106.9° |
| C27 | N4 | C26 | 104.8° | 109.9° |
| N5 | C25 | C26 | 104.7° | 106.4° |
| N5 | C25 | C24 | 122.0° | 126.8° |
| N4 | C26 | C25 | 112.6° | 108.2° |
| N4 | C26 | H9 | 123.7° | 125.9° |
| C26 | C25 | C24 | 133.0° | 126.8° |
| C25 | C26 | H9 | 123.7° | 125.9° |
| C25 | C24 | O4 | 121.0° | 120.0° |
| C25 | C24 | N3 | 115.9° | 120.0° |
| O4 | C24 | N3 | 123.1° | 120.0° |
| C24 | N3 | C23 | 122.7° | 120.0° |
| C24 | N3 | H42 | 118.6° | 120.0° |
| N3 | C23 | C22 | 115.1° | 109.5° |
| N3 | C23 | H32 | 108.1° | 109.4° |
| N3 | C23 | H33 | 108.1° | 109.5° |
| C23 | N3 | H42 | 118.7° | 120.0° |
| C18 | C19 | C22 | 121.0° | 120.2° |
| C19 | C18 | C17 | 120.8° | 119.8° |
| C19 | C18 | H29 | 119.6° | 120.1° |
| C18 | C19 | H30 | 119.5° | 119.9° |
| C19 | C22 | C23 | 121.3° | 119.9° |
| C19 | C22 | C21 | 118.0° | 120.3° |
| C22 | C19 | H30 | 119.5° | 119.9° |
| C23 | C22 | C21 | 120.7° | 119.9° |
| C22 | C23 | H32 | 108.0° | 109.5° |
| C22 | C23 | H33 | 108.1° | 109.5° |
| C18 | C17 | C20 | 118.1° | 119.7° |
| C18 | C17 | C | 120.7° | 120.1° |
| C17 | C18 | H29 | 119.6° | 120.1° |
| C22 | C21 | C20 | 121.1° | 120.2° |
| C22 | C21 | H31 | 119.5° | 119.9° |
| C8 | C7 | C6 | 110.4° | 109.3° |
| C7 | C8 | C3 | 110.4° | 109.6° |
| C8 | C7 | H37 | 109.2° | 109.5° |
| C8 | C7 | H38 | 109.2° | 109.5° |
| C7 | C8 | H39 | 109.3° | 109.5° |
| C7 | C8 | H40 | 109.3° | 109.5° |
| C7 | C6 | N2 | 112.5° | 108.7° |
| C7 | C6 | H6 | 108.7° | 109.6° |
| C7 | C6 | H7 | 108.7° | 109.7° |
| C6 | C7 | H37 | 109.2° | 109.5° |
| C6 | C7 | H38 | 109.2° | 109.5° |
| C8 | C3 | N1 | 112.3° | 109.5° |
| C8 | C3 | C4 | 109.1° | 109.3° |
| C8 | C3 | H2 | 109.0° | 109.5° |
| C3 | C8 | H39 | 109.2° | 109.5° |
| C3 | C8 | H40 | 109.2° | 109.4° |
| C20 | C17 | C | 121.0° | 120.1° |
| C17 | C20 | C21 | 120.8° | 119.8° |
| C17 | C20 | H12 | 119.6° | 120.1° |
| C17 | C | O | 121.4° | 120.0° |
| C17 | C | N | 117.5° | 120.0° |
| C21 | C20 | H12 | 119.6° | 120.1° |
| C20 | C21 | H31 | 119.5° | 119.9° |
| O | C | N | 121.1° | 120.0° |
| C6 | N2 | C4 | 113.2° | 118.7° |
| C6 | N2 | S | 116.5° | 120.6° |
| N2 | C6 | H6 | 108.7° | 109.6° |
| N2 | C6 | H7 | 108.7° | 109.6° |
| C | N | C1 | 120.9° | 120.0° |
| C | N | H19 | 119.6° | 120.0° |
| N1 | C3 | C4 | 107.5° | 109.5° |
| C3 | N1 | C2 | 122.7° | 120.0° |
| N1 | C3 | H2 | 109.8° | 109.5° |
| C3 | N1 | H41 | 118.7° | 120.1° |
| C3 | C4 | N2 | 109.4° | 108.8° |
| C4 | C3 | H2 | 109.1° | 109.5° |
| C3 | C4 | H35 | 109.5° | 109.6° |
| C3 | C4 | H36 | 109.5° | 109.6° |
| N1 | C2 | C1 | 116.7° | 120.0° |
| N1 | C2 | O3 | 123.3° | 120.0° |
| C2 | N1 | H41 | 118.7° | 119.9° |
| N | C1 | C2 | 113.7° | 109.4° |
| N | C1 | C9 | 111.7° | 109.5° |
| N | C1 | H1 | 108.5° | 109.5° |
| C1 | N | H19 | 119.6° | 120.0° |
| C4 | N2 | S | 116.8° | 120.7° |
| N2 | C4 | H35 | 109.5° | 109.6° |
| N2 | C4 | H36 | 109.5° | 109.6° |
| N2 | S | O2 | 106.9° | 104.3° |
| N2 | S | O1 | 106.8° | 104.3° |
| N2 | S | C5 | 107.2° | 104.5° |
| C2 | C1 | C9 | 107.4° | 109.5° |
| C1 | C2 | O3 | 120.0° | 120.0° |
| C2 | C1 | H1 | 107.6° | 109.5° |
| C1 | C9 | C10 | 110.7° | 109.5° |
| C9 | C1 | H1 | 107.6° | 109.5° |
| C1 | C9 | H17 | 109.1° | 109.5° |
| C1 | C9 | H18 | 109.2° | 109.5° |
| C12 | C13 | C14 | 111.0° | 109.5° |
| C13 | C12 | C11 | 112.6° | 109.4° |
| C12 | C13 | H13 | 109.1° | 109.5° |
| C12 | C13 | H14 | 109.1° | 109.4° |
| C13 | C12 | H15 | 108.7° | 109.5° |
| C13 | C12 | H16 | 108.7° | 109.5° |
| C13 | C14 | C15 | 110.7° | 109.4° |
| C14 | C13 | H13 | 109.1° | 109.5° |
| C14 | C13 | H14 | 109.1° | 109.5° |
| C13 | C14 | H23 | 109.2° | 109.5° |
| C13 | C14 | H24 | 109.1° | 109.5° |
| O2 | S | O1 | 119.0° | 121.0° |
| O2 | S | C5 | 107.9° | 110.5° |
| O1 | S | C5 | 108.5° | 110.5° |
| S | C5 | H3 | 109.5° | 109.5° |
| S | C5 | H4 | 109.5° | 109.5° |
| S | C5 | H5 | 109.5° | 109.5° |
| C12 | C11 | C10 | 109.0° | 109.5° |
| C12 | C11 | C16 | 109.8° | 109.5° |
| C11 | C12 | H15 | 108.7° | 109.5° |
| C11 | C12 | H16 | 108.7° | 109.5° |
| C12 | C11 | H22 | 108.6° | 109.5° |
| C10 | C11 | C16 | 112.4° | 109.4° |
| C11 | C10 | C9 | 115.3° | 109.5° |
| C11 | C10 | H20 | 108.0° | 109.5° |
| C11 | C10 | H21 | 108.0° | 109.5° |
| C10 | C11 | H22 | 108.4° | 109.5° |
| C11 | C16 | C15 | 113.2° | 109.4° |
| C16 | C11 | H22 | 108.5° | 109.5° |
| C11 | C16 | H27 | 108.5° | 109.5° |
| C11 | C16 | H28 | 108.5° | 109.5° |
| C14 | C15 | C16 | 112.3° | 109.5° |
| C15 | C14 | H23 | 109.1° | 109.5° |
| C15 | C14 | H24 | 109.2° | 109.5° |
| C14 | C15 | H25 | 108.8° | 109.5° |
| C14 | C15 | H26 | 108.7° | 109.5° |
| C10 | C9 | H17 | 109.1° | 109.4° |
| C10 | C9 | H18 | 109.2° | 109.5° |
| C9 | C10 | H20 | 108.0° | 109.5° |
| C9 | C10 | H21 | 108.0° | 109.5° |
| C16 | C15 | H25 | 108.7° | 109.5° |
| C16 | C15 | H26 | 108.8° | 109.4° |
| C15 | C16 | H27 | 108.6° | 109.5° |
| C15 | C16 | H28 | 108.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H5 | 109.5° | 109.4° |
| H4 | C5 | H5 | 109.4° | 109.5° |
| H6 | C6 | H7 | 109.4° | 109.6° |
| H13 | C13 | H14 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.5° |
| H20 | C10 | H21 | 109.5° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.5° |
| H25 | C15 | H26 | 109.5° | 109.4° |
| H27 | C16 | H28 | 109.5° | 109.4° |
| H32 | C23 | H33 | 109.4° | 109.4° |
| H35 | C4 | H36 | 109.5° | 109.7° |
| H37 | C7 | H38 | 109.5° | 109.5° |
| H39 | C8 | H40 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C30 | C31 | H11 | 180.0° | 179.9° |
| C30 | C29 | C28 | H10 | 180.0° | 179.9° |
| C29 | C30 | C31 | C27 | 1.2° | 0.1° |
| C30 | C29 | C28 | N5 | 0.1° | 0.1° |
| C30 | C29 | C28 | H8 | 179.9° | 179.9° |
| C29 | C30 | C31 | H34 | 178.8° | 180.0° |
| C31 | C30 | C29 | C28 | 1.1° | 0.1° |
| C30 | C31 | C27 | H34 | 180.0° | 180.0° |
| C30 | C31 | C27 | N5 | 0.1° | 0.0° |
| C30 | C31 | C27 | N4 | 178.5° | 180.0° |
| C31 | C30 | C29 | H10 | 178.9° | 180.0° |
| C29 | C28 | N5 | H8 | 180.0° | 180.0° |
| C29 | C28 | N5 | C27 | 1.2° | 0.0° |
| C29 | C28 | N5 | C25 | 177.1° | 179.9° |
| C28 | C29 | C30 | H11 | 178.9° | 180.0° |
| C31 | C27 | N5 | C28 | 1.1° | 0.0° |
| C31 | C27 | N5 | N4 | 178.9° | 180.0° |
| C31 | C27 | N5 | C25 | 177.6° | 180.0° |
| C31 | C27 | N4 | C26 | 178.1° | 180.0° |
| C27 | C31 | C30 | H11 | 178.8° | 180.0° |
| C28 | N5 | C27 | C25 | 178.7° | 180.0° |
| C28 | N5 | C27 | N4 | 180.0° | 180.0° |
| C28 | N5 | C25 | C26 | 179.9° | 180.0° |
| C28 | N5 | C25 | C24 | 5.2° | 0.0° |
| N5 | C28 | C29 | H10 | 179.9° | 180.0° |
| N5 | C27 | N4 | C26 | 0.7° | 0.0° |
| C27 | N5 | C25 | C26 | 1.3° | 0.1° |
| C27 | N5 | C25 | C24 | 173.4° | 180.0° |
| C27 | N5 | C28 | H8 | 178.8° | 180.0° |
| N5 | C27 | C31 | H34 | 179.9° | 180.0° |
| N4 | C27 | N5 | C25 | 1.3° | 0.1° |
| C27 | N4 | C26 | C25 | 0.2° | 0.0° |
| C27 | N4 | C26 | H9 | 179.8° | 179.9° |
| N4 | C27 | C31 | H34 | 1.5° | 0.0° |
| N5 | C25 | C26 | N4 | 1.0° | 0.0° |
| N5 | C25 | C26 | C24 | 173.9° | 180.0° |
| N5 | C25 | C24 | O4 | 10.1° | 5.1° |
| N5 | C25 | C24 | N3 | 172.6° | 174.9° |
| C25 | N5 | C28 | H8 | 2.9° | 0.0° |
| N5 | C25 | C26 | H9 | 179.0° | 180.0° |
| N4 | C26 | C25 | H9 | 180.0° | 179.9° |
| N4 | C26 | C25 | C24 | 172.9° | 180.0° |
| C26 | C25 | C24 | O4 | 162.8° | 174.9° |
| C26 | C25 | C24 | N3 | 14.4° | 5.1° |
| C25 | C24 | O4 | N3 | 177.0° | 180.0° |
| C25 | C24 | N3 | C23 | 178.2° | 174.9° |
| C24 | C25 | C26 | H9 | 7.1° | 0.1° |
| C25 | C24 | N3 | H42 | 1.8° | 5.1° |
| O4 | C24 | N3 | C23 | 1.1° | 5.0° |
| O4 | C24 | N3 | H42 | 178.9° | 175.0° |
| C24 | N3 | C23 | H42 | 180.0° | 180.0° |
| C24 | N3 | C23 | C22 | 86.2° | 180.0° |
| C24 | N3 | C23 | H32 | 153.0° | 60.0° |
| C24 | N3 | C23 | H33 | 34.7° | 60.0° |
| N3 | C23 | C22 | C19 | 18.2° | 90.0° |
| N3 | C23 | C22 | H32 | 120.8° | 120.0° |
| N3 | C23 | C22 | H33 | 120.9° | 120.1° |
| N3 | C23 | C22 | C21 | 160.0° | 89.7° |
| N3 | C23 | H32 | H33 | 117.5° | 120.0° |
| C18 | C19 | C22 | H30 | 180.0° | 180.0° |
| C18 | C19 | C22 | C23 | 175.3° | 180.0° |
| C19 | C18 | C17 | H29 | 180.0° | 180.0° |
| C18 | C19 | C22 | C21 | 2.9° | 0.3° |
| C19 | C18 | C17 | C20 | 2.8° | 0.0° |
| C19 | C18 | C17 | C | 173.3° | 180.0° |
| C19 | C22 | C23 | C21 | 178.2° | 179.7° |
| C22 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C22 | C21 | C20 | 2.4° | 0.5° |
| C22 | C19 | C18 | H29 | 179.7° | 180.0° |
| C19 | C22 | C21 | H31 | 177.7° | 179.7° |
| C19 | C22 | C23 | H32 | 139.0° | 150.0° |
| C19 | C22 | C23 | H33 | 102.7° | 30.0° |
| C23 | C22 | C21 | C20 | 175.9° | 179.7° |
| C23 | C22 | C19 | H30 | 4.7° | 0.0° |
| C23 | C22 | C21 | H31 | 4.1° | 0.0° |
| C22 | C23 | H32 | H33 | 117.4° | 120.0° |
| C22 | C23 | N3 | H42 | 93.8° | 0.0° |
| C18 | C17 | C20 | C | 176.1° | 179.9° |
| C18 | C17 | C20 | C21 | 3.3° | 0.2° |
| C18 | C17 | C | O | 10.0° | 180.0° |
| C18 | C17 | C | N | 171.0° | 0.0° |
| C18 | C17 | C20 | H12 | 176.7° | 180.0° |
| C17 | C18 | C19 | H30 | 179.7° | 180.0° |
| C22 | C21 | C20 | C17 | 0.8° | 0.5° |
| C22 | C21 | C20 | H31 | 180.0° | 179.8° |
| C22 | C21 | C20 | H12 | 179.2° | 179.7° |
| C21 | C22 | C19 | H30 | 177.1° | 179.7° |
| C21 | C22 | C23 | H32 | 39.1° | 30.3° |
| C21 | C22 | C23 | H33 | 79.1° | 150.2° |
| C8 | C7 | C6 | H37 | 120.2° | 120.0° |
| C8 | C7 | C6 | H38 | 120.1° | 119.9° |
| C7 | C8 | C3 | H39 | 120.1° | 120.1° |
| C7 | C8 | C3 | H40 | 120.2° | 120.0° |
| C8 | C7 | C6 | N2 | 50.5° | 54.6° |
| C7 | C8 | C3 | N1 | 179.0° | 178.7° |
| C7 | C8 | C3 | C4 | 59.9° | 61.4° |
| C7 | C8 | C3 | H2 | 59.1° | 58.6° |
| C8 | C7 | C6 | H6 | 170.9° | 65.1° |
| C8 | C7 | C6 | H7 | 70.0° | 174.5° |
| C8 | C7 | H37 | H38 | 119.6° | 120.1° |
| C7 | C8 | H39 | H40 | 119.6° | 120.0° |
| C6 | C7 | C8 | C3 | 54.3° | 61.4° |
| C7 | C6 | N2 | H6 | 120.4° | 119.8° |
| C7 | C6 | N2 | H7 | 120.5° | 119.9° |
| C7 | C6 | N2 | C4 | 53.6° | 53.6° |
| C7 | C6 | N2 | S | 166.9° | 126.4° |
| C7 | C6 | H6 | H7 | 118.6° | 120.5° |
| C6 | C7 | H37 | H38 | 119.6° | 120.1° |
| C6 | C7 | C8 | H39 | 65.9° | 178.5° |
| C6 | C7 | C8 | H40 | 174.4° | 58.6° |
| C8 | C3 | N1 | C4 | 120.0° | 119.8° |
| C8 | C3 | N1 | H2 | 121.5° | 120.1° |
| C8 | C3 | C4 | H2 | 119.0° | 119.9° |
| C8 | C3 | N1 | C2 | 168.7° | 85.1° |
| C8 | C3 | C4 | N2 | 61.0° | 54.6° |
| C8 | C3 | C4 | H35 | 59.0° | 65.2° |
| C8 | C3 | C4 | H36 | 179.0° | 174.4° |
| C3 | C8 | C7 | H37 | 65.9° | 178.7° |
| C3 | C8 | C7 | H38 | 174.4° | 58.6° |
| C3 | C8 | H39 | H40 | 119.5° | 119.9° |
| C8 | C3 | N1 | H41 | 11.2° | 94.8° |
| C17 | C20 | C21 | H12 | 180.0° | 179.8° |
| C20 | C17 | C | O | 166.0° | 0.0° |
| C20 | C17 | C | N | 13.0° | 180.0° |
| C20 | C17 | C18 | H29 | 177.2° | 180.0° |
| C17 | C20 | C21 | H31 | 179.2° | 179.7° |
| C | C17 | C20 | C21 | 172.8° | 179.7° |
| C17 | C | O | N | 179.0° | 180.0° |
| C17 | C | N | C1 | 179.0° | 180.0° |
| C | C17 | C20 | H12 | 7.2° | 0.1° |
| C17 | C | N | H19 | 0.9° | 0.1° |
| C | C17 | C18 | H29 | 6.7° | 0.0° |
| O | C | N | C1 | 0.0° | 0.0° |
| O | C | N | H19 | 180.0° | 179.9° |
| C6 | N2 | C4 | C3 | 58.3° | 53.6° |
| C6 | N2 | C4 | S | 139.5° | 180.0° |
| C6 | N2 | S | O2 | 76.8° | 153.9° |
| C6 | N2 | S | O1 | 51.6° | 26.1° |
| C6 | N2 | S | C5 | 167.7° | 90.0° |
| N2 | C6 | H6 | H7 | 118.6° | 120.3° |
| C6 | N2 | C4 | H35 | 61.7° | 66.2° |
| C6 | N2 | C4 | H36 | 178.3° | 173.4° |
| N2 | C6 | C7 | H37 | 69.7° | 174.6° |
| N2 | C6 | C7 | H38 | 170.6° | 65.3° |
| C | N | C1 | H19 | 180.0° | 179.9° |
| C | N | C1 | C2 | 133.4° | 155.0° |
| C | N | C1 | C9 | 104.8° | 85.0° |
| C | N | C1 | H1 | 13.7° | 35.0° |
| N1 | C3 | C4 | H2 | 119.0° | 120.1° |
| C3 | N1 | C2 | H41 | 180.0° | 179.9° |
| N1 | C3 | C4 | N2 | 177.0° | 174.6° |
| C3 | N1 | C2 | C1 | 179.2° | 180.0° |
| C3 | N1 | C2 | O3 | 2.7° | 0.1° |
| N1 | C3 | C4 | H35 | 63.0° | 54.8° |
| N1 | C3 | C4 | H36 | 57.0° | 65.7° |
| N1 | C3 | C8 | H39 | 58.9° | 58.6° |
| N1 | C3 | C8 | H40 | 60.8° | 61.3° |
| C4 | C3 | N1 | C2 | 71.2° | 155.1° |
| C3 | C4 | N2 | H35 | 120.0° | 119.8° |
| C3 | C4 | N2 | H36 | 120.0° | 119.8° |
| C3 | C4 | N2 | S | 162.2° | 126.3° |
| C3 | C4 | H35 | H36 | 120.0° | 120.4° |
| C4 | C3 | C8 | H39 | 60.2° | 178.6° |
| C4 | C3 | C8 | H40 | 179.9° | 58.7° |
| C4 | C3 | N1 | H41 | 108.8° | 25.0° |
| N1 | C2 | C1 | N | 72.3° | 180.0° |
| N1 | C2 | C1 | O3 | 178.2° | 179.9° |
| N1 | C2 | C1 | C9 | 163.5° | 59.9° |
| N1 | C2 | C1 | H1 | 47.9° | 60.1° |
| C2 | N1 | C3 | H2 | 47.3° | 35.0° |
| N | C1 | C2 | C9 | 124.2° | 120.0° |
| N | C1 | C2 | H1 | 120.2° | 120.0° |
| N | C1 | C9 | H1 | 119.0° | 120.0° |
| N | C1 | C2 | O3 | 109.5° | 0.0° |
| N | C1 | C9 | C10 | 85.0° | 65.0° |
| N | C1 | C9 | H17 | 35.2° | 55.0° |
| N | C1 | C9 | H18 | 154.8° | 175.0° |
| C4 | N2 | S | O2 | 61.4° | 26.0° |
| C4 | N2 | S | O1 | 170.3° | 153.9° |
| C4 | N2 | S | C5 | 54.1° | 90.0° |
| N2 | C4 | C3 | H2 | 58.0° | 65.3° |
| C4 | N2 | C6 | H6 | 174.0° | 66.1° |
| C4 | N2 | C6 | H7 | 66.9° | 173.5° |
| N2 | C4 | H35 | H36 | 120.1° | 120.3° |
| N2 | S | O2 | O1 | 120.9° | 116.8° |
| N2 | S | O2 | C5 | 115.1° | 111.8° |
| N2 | S | O1 | C5 | 115.3° | 111.8° |
| N2 | S | C5 | H3 | 180.0° | 60.0° |
| N2 | S | C5 | H4 | 60.0° | 179.9° |
| N2 | S | C5 | H5 | 60.0° | 60.0° |
| S | N2 | C6 | H6 | 46.4° | 113.9° |
| S | N2 | C6 | H7 | 72.7° | 6.5° |
| S | N2 | C4 | H35 | 77.8° | 113.8° |
| S | N2 | C4 | H36 | 42.2° | 6.6° |
| C2 | C1 | C9 | H1 | 115.6° | 120.0° |
| C2 | C1 | C9 | C10 | 149.6° | 175.0° |
| C2 | C1 | C9 | H17 | 90.2° | 65.0° |
| C2 | C1 | C9 | H18 | 29.4° | 55.0° |
| C2 | C1 | N | H19 | 46.6° | 25.1° |
| C1 | C2 | N1 | H41 | 0.8° | 0.1° |
| C9 | C1 | C2 | O3 | 14.7° | 120.0° |
| C1 | C9 | C10 | C11 | 65.1° | NaN° |
| C1 | C9 | C10 | H17 | 120.2° | 119.9° |
| C1 | C9 | C10 | H18 | 120.2° | 120.0° |
| C1 | C9 | H17 | H18 | 119.4° | 120.0° |
| C9 | C1 | N | H19 | 75.2° | 95.0° |
| C1 | C9 | C10 | H20 | 174.1° | 60.0° |
| C1 | C9 | C10 | H21 | 55.7° | 60.0° |
| O3 | C2 | C1 | H1 | 130.3° | 120.0° |
| O3 | C2 | N1 | H41 | 177.3° | 180.0° |
| C12 | C13 | C14 | H13 | 120.2° | 120.1° |
| C12 | C13 | C14 | H14 | 120.2° | 120.0° |
| C13 | C12 | C11 | H15 | 120.4° | 120.0° |
| C13 | C12 | C11 | H16 | 120.5° | 120.0° |
| C13 | C12 | C11 | C10 | 178.1° | 180.0° |
| C13 | C12 | C11 | C16 | 54.6° | 60.0° |
| C12 | C13 | C14 | C15 | 56.2° | 60.0° |
| C12 | C13 | H13 | H14 | 119.3° | 119.9° |
| C13 | C12 | H15 | H16 | 118.6° | 120.1° |
| C13 | C12 | C11 | H22 | 63.9° | 60.0° |
| C12 | C13 | C14 | H23 | 176.4° | 180.0° |
| C12 | C13 | C14 | H24 | 64.0° | 59.9° |
| C14 | C13 | C12 | C11 | 58.0° | 60.0° |
| C13 | C14 | C15 | H23 | 120.2° | 120.0° |
| C13 | C14 | C15 | H24 | 120.2° | 120.0° |
| C13 | C14 | C15 | C16 | 53.6° | 60.0° |
| C14 | C13 | H13 | H14 | 119.3° | 120.0° |
| C14 | C13 | C12 | H15 | 62.4° | 59.9° |
| C14 | C13 | C12 | H16 | 178.5° | 180.0° |
| C13 | C14 | H23 | H24 | 119.4° | 120.1° |
| C13 | C14 | C15 | H25 | 66.8° | 60.0° |
| C13 | C14 | C15 | H26 | 174.0° | 180.0° |
| O2 | S | O1 | C5 | 123.8° | 131.5° |
| O2 | S | C5 | H3 | 65.2° | 51.7° |
| O2 | S | C5 | H4 | 54.8° | 68.3° |
| O2 | S | C5 | H5 | 174.8° | 171.6° |
| O1 | S | C5 | H3 | 65.0° | 171.6° |
| O1 | S | C5 | H4 | 175.0° | 68.4° |
| O1 | S | C5 | H5 | 55.1° | 51.7° |
| S | C5 | H3 | H4 | 120.0° | 120.0° |
| S | C5 | H3 | H5 | 120.1° | 120.0° |
| S | C5 | H4 | H5 | 120.0° | 120.1° |
| C12 | C11 | C10 | C16 | 122.0° | 120.0° |
| C12 | C11 | C10 | H22 | 118.1° | 120.0° |
| C12 | C11 | C16 | H22 | 118.6° | 120.0° |
| C12 | C11 | C10 | C9 | 169.4° | 175.0° |
| C12 | C11 | C16 | C15 | 51.5° | 60.0° |
| C11 | C12 | C13 | H13 | 62.2° | 60.0° |
| C11 | C12 | C13 | H14 | 178.2° | 180.0° |
| C11 | C12 | H15 | H16 | 118.6° | 120.0° |
| C12 | C11 | C10 | H20 | 69.7° | 55.0° |
| C12 | C11 | C10 | H21 | 48.6° | 65.0° |
| C12 | C11 | C16 | H27 | 69.0° | 60.0° |
| C12 | C11 | C16 | H28 | 172.1° | 180.0° |
| C10 | C11 | C16 | H22 | 119.9° | 120.0° |
| C11 | C10 | C9 | H20 | 120.8° | 120.0° |
| C11 | C10 | C9 | H21 | 120.8° | 120.0° |
| C10 | C11 | C16 | C15 | 173.0° | NaN° |
| C10 | C11 | C12 | H15 | 57.7° | 60.0° |
| C10 | C11 | C12 | H16 | 61.4° | 60.0° |
| C11 | C10 | C9 | H17 | 174.7° | 60.1° |
| C11 | C10 | C9 | H18 | 55.1° | 60.0° |
| C11 | C10 | H20 | H21 | 117.4° | 120.0° |
| C10 | C11 | C16 | H27 | 52.5° | 60.0° |
| C10 | C11 | C16 | H28 | 66.4° | 60.0° |
| C11 | C16 | C15 | C14 | 52.1° | 60.0° |
| C16 | C11 | C10 | C9 | 68.6° | 65.1° |
| C11 | C16 | C15 | H27 | 120.5° | 120.0° |
| C11 | C16 | C15 | H28 | 120.6° | 120.0° |
| C16 | C11 | C12 | H15 | 65.8° | 60.0° |
| C16 | C11 | C12 | H16 | 175.1° | 180.0° |
| C16 | C11 | C10 | H20 | 52.2° | 175.0° |
| C16 | C11 | C10 | H21 | 170.5° | 55.0° |
| C11 | C16 | C15 | H25 | 68.3° | 60.0° |
| C11 | C16 | C15 | H26 | 172.5° | 180.0° |
| C11 | C16 | H27 | H28 | 118.3° | 120.0° |
| C14 | C15 | C16 | H25 | 120.4° | 120.1° |
| C14 | C15 | C16 | H26 | 120.4° | 120.0° |
| C15 | C14 | C13 | H13 | 64.0° | 60.0° |
| C15 | C14 | C13 | H14 | 176.4° | 180.0° |
| C15 | C14 | H23 | H24 | 119.4° | 120.0° |
| C14 | C15 | H25 | H26 | 118.7° | 120.0° |
| C14 | C15 | C16 | H27 | 68.4° | 60.0° |
| C14 | C15 | C16 | H28 | 172.7° | 180.0° |
| C10 | C9 | C1 | H1 | 34.0° | 55.0° |
| C10 | C9 | H17 | H18 | 119.4° | 120.0° |
| C9 | C10 | H20 | H21 | 117.4° | 120.0° |
| C9 | C10 | C11 | H22 | 51.3° | 55.0° |
| C15 | C16 | C11 | H22 | 67.0° | 60.0° |
| C16 | C15 | C14 | H23 | 173.8° | 180.0° |
| C16 | C15 | C14 | H24 | 66.6° | 60.0° |
| C16 | C15 | H25 | H26 | 118.7° | 119.9° |
| C15 | C16 | H27 | H28 | 118.3° | 120.0° |
| H1 | C1 | C9 | H17 | 154.2° | 174.9° |
| H1 | C1 | C9 | H18 | 86.2° | 65.0° |
| H1 | C1 | N | H19 | 166.3° | 145.0° |
| H2 | C3 | C4 | H35 | 178.0° | 174.9° |
| H2 | C3 | C4 | H36 | 62.0° | 54.4° |
| H2 | C3 | C8 | H39 | 179.2° | 61.5° |
| H2 | C3 | C8 | H40 | 61.1° | 178.6° |
| H2 | C3 | N1 | H41 | 132.7° | 145.1° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
| H6 | C6 | C7 | H37 | 50.8° | 54.8° |
| H6 | C6 | C7 | H38 | 68.9° | 174.9° |
| H7 | C6 | C7 | H37 | 169.8° | 65.6° |
| H7 | C6 | C7 | H38 | 50.1° | 54.5° |
| H8 | C28 | C29 | H10 | 0.1° | 0.1° |
| H10 | C29 | C30 | H11 | 1.1° | 0.1° |
| H11 | C30 | C31 | H34 | 1.2° | 0.1° |
| H12 | C20 | C21 | H31 | 0.8° | 0.1° |
| H13 | C13 | C12 | H15 | 177.4° | 180.0° |
| H13 | C13 | C12 | H16 | 58.3° | 59.9° |
| H13 | C13 | C14 | H23 | 56.1° | 59.9° |
| H13 | C13 | C14 | H24 | 175.8° | NaN° |
| H14 | C13 | C12 | H15 | 57.8° | 60.1° |
| H14 | C13 | C12 | H16 | 61.3° | 60.0° |
| H14 | C13 | C14 | H23 | 63.4° | 60.0° |
| H14 | C13 | C14 | H24 | 56.2° | 60.0° |
| H15 | C12 | C11 | H22 | 175.6° | 180.0° |
| H16 | C12 | C11 | H22 | 56.5° | 60.0° |
| H17 | C9 | C10 | H20 | 53.9° | 180.0° |
| H17 | C9 | C10 | H21 | 64.4° | 60.0° |
| H18 | C9 | C10 | H20 | 65.7° | 60.0° |
| H18 | C9 | C10 | H21 | 175.9° | 180.0° |
| H20 | C10 | C11 | H22 | 172.2° | 65.0° |
| H21 | C10 | C11 | H22 | 69.5° | 175.0° |
| H22 | C11 | C16 | H27 | 172.4° | 179.9° |
| H22 | C11 | C16 | H28 | 53.5° | 59.9° |
| H23 | C14 | C15 | H25 | 53.4° | 59.9° |
| H23 | C14 | C15 | H26 | 65.8° | 60.0° |
| H24 | C14 | C15 | H25 | 173.0° | 180.0° |
| H24 | C14 | C15 | H26 | 53.8° | 60.0° |
| H25 | C15 | C16 | H27 | 171.2° | 179.9° |
| H25 | C15 | C16 | H28 | 52.3° | 59.9° |
| H26 | C15 | C16 | H27 | 52.0° | 60.0° |
| H26 | C15 | C16 | H28 | 66.9° | 60.0° |
| H29 | C18 | C19 | H30 | 0.3° | 0.0° |
| H32 | C23 | N3 | H42 | 27.0° | 120.0° |
| H33 | C23 | N3 | H42 | 145.3° | 120.0° |
| H37 | C7 | C8 | H39 | 174.0° | 58.6° |
| H37 | C7 | C8 | H40 | 54.2° | 61.3° |
| H38 | C7 | C8 | H39 | 54.3° | 61.5° |
| H38 | C7 | C8 | H40 | 65.5° | 178.6° |
