YB5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C43 | C42 | doub | 1.38Å | 1.38Å | Aromatic |
| C43 | C44 | sing | 1.38Å | 1.38Å | Aromatic |
| C42 | C41 | sing | 1.38Å | 1.38Å | Aromatic |
| C44 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
| C39 | C38 | sing | 1.51Å | 1.51Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C22 | C17 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C38 | C37 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| N15 | C16 | sing | 1.46Å | 1.46Å | |
| N15 | C14 | sing | 1.37Å | 1.35Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| N23 | C14 | doub | 1.30Å | 1.29Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C37 | C36 | sing | 1.53Å | 1.50Å | |
| C14 | N13 | sing | 1.37Å | 1.35Å | |
| C36 | N35 | sing | 1.47Å | 1.45Å | |
| N13 | C12 | sing | 1.46Å | 1.46Å | |
| N35 | C34 | sing | 1.38Å | 1.34Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| N28 | C27 | doub | 1.30Å | 1.31Å | Aromatic |
| N28 | C29 | sing | 1.35Å | 1.39Å | Aromatic |
| C27 | N26 | sing | 1.36Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C34 | C29 | doub | 1.41Å | 1.42Å | Aromatic |
| C34 | N33 | sing | 1.33Å | 1.35Å | Aromatic |
| C29 | C30 | sing | 1.41Å | 1.38Å | Aromatic |
| O6 | C5 | sing | 1.43Å | 1.42Å | |
| N26 | C30 | sing | 1.37Å | 1.38Å | Aromatic |
| N26 | C25 | sing | 1.46Å | 1.46Å | |
| N33 | C32 | doub | 1.32Å | 1.34Å | Aromatic |
| C30 | N31 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C25 | sing | 1.55Å | 1.52Å | |
| C5 | C4 | sing | 1.55Å | 1.54Å | |
| C10 | S9 | sing | 1.81Å | 1.81Å | |
| C25 | O24 | sing | 1.44Å | 1.41Å | |
| C32 | N31 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | O3 | sing | 1.43Å | 1.43Å | |
| C4 | C7 | sing | 1.54Å | 1.53Å | |
| S9 | C8 | sing | 1.81Å | 1.81Å | |
| O24 | C7 | sing | 1.44Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | 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 | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H26 | sing | 1.08Å | 1.08Å | |
| C32 | H27 | sing | 1.08Å | 1.08Å | |
| C36 | H28 | sing | 1.09Å | 1.10Å | |
| C36 | H29 | sing | 1.09Å | 1.10Å | |
| C37 | H30 | sing | 1.09Å | 1.10Å | |
| C37 | H31 | sing | 1.09Å | 1.10Å | |
| C38 | H32 | sing | 1.09Å | 1.10Å | |
| C38 | H33 | sing | 1.09Å | 1.10Å | |
| C40 | H34 | sing | 1.08Å | 1.08Å | |
| C41 | H35 | sing | 1.08Å | 1.08Å | |
| C42 | H36 | sing | 1.08Å | 1.08Å | |
| C43 | H37 | sing | 1.08Å | 1.08Å | |
| C44 | H38 | sing | 1.08Å | 1.08Å | |
| N13 | H39 | sing | 0.97Å | 1.00Å | |
| N15 | H40 | sing | 0.97Å | 1.00Å | |
| N23 | H41 | sing | 0.97Å | 1.00Å | |
| N35 | H42 | sing | 0.97Å | 1.00Å | |
| O3 | H43 | sing | 0.97Å | 0.95Å | |
| O6 | H44 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C42 | C43 | C44 | 120.2° | 120.0° |
| C43 | C42 | C41 | 119.6° | 120.0° |
| C43 | C42 | H36 | 120.2° | 120.0° |
| C42 | C43 | H37 | 119.9° | 120.0° |
| C43 | C44 | C39 | 120.7° | 120.0° |
| C44 | C43 | H37 | 119.9° | 120.0° |
| C43 | C44 | H38 | 119.7° | 120.0° |
| C42 | C41 | C40 | 120.2° | 120.0° |
| C42 | C41 | H35 | 119.9° | 120.0° |
| C41 | C42 | H36 | 120.2° | 120.0° |
| C44 | C39 | C40 | 118.6° | 120.0° |
| C44 | C39 | C38 | 120.4° | 120.0° |
| C39 | C44 | H38 | 119.7° | 120.0° |
| C41 | C40 | C39 | 120.6° | 120.0° |
| C41 | C40 | H34 | 119.7° | 120.0° |
| C40 | C41 | H35 | 119.9° | 120.0° |
| C40 | C39 | C38 | 120.9° | 120.0° |
| C39 | C40 | H34 | 119.7° | 120.0° |
| C39 | C38 | C37 | 118.6° | 109.4° |
| C39 | C38 | H32 | 107.1° | 109.5° |
| C39 | C38 | H33 | 107.1° | 109.5° |
| C21 | C22 | C17 | 112.4° | 109.5° |
| C22 | C21 | C20 | 111.2° | 109.5° |
| C22 | C21 | H11 | 109.0° | 109.5° |
| C22 | C21 | H12 | 109.1° | 109.4° |
| C21 | C22 | H13 | 108.8° | 109.5° |
| C21 | C22 | H14 | 108.7° | 109.4° |
| C22 | C17 | C16 | 111.1° | 109.5° |
| C22 | C17 | C18 | 109.5° | 109.5° |
| C22 | C17 | H8 | 108.3° | 109.5° |
| C17 | C22 | H13 | 108.7° | 109.5° |
| C17 | C22 | H14 | 108.8° | 109.5° |
| C21 | C20 | C19 | 110.9° | 109.5° |
| C21 | C20 | H9 | 109.1° | 109.5° |
| C21 | C20 | H10 | 109.1° | 109.5° |
| C20 | C21 | H11 | 109.1° | 109.5° |
| C20 | C21 | H12 | 109.0° | 109.5° |
| C38 | C37 | C36 | 112.4° | 109.5° |
| C38 | C37 | H30 | 108.7° | 109.5° |
| C38 | C37 | H31 | 108.7° | 109.5° |
| C37 | C38 | H32 | 107.1° | 109.5° |
| C37 | C38 | H33 | 107.1° | 109.5° |
| C16 | C17 | C18 | 111.2° | 109.5° |
| C17 | C16 | N15 | 112.9° | 109.4° |
| C16 | C17 | H8 | 108.3° | 109.5° |
| C17 | C16 | H19 | 108.6° | 109.4° |
| C17 | C16 | H20 | 108.6° | 109.4° |
| C17 | C18 | C19 | 111.7° | 109.4° |
| C18 | C17 | H8 | 108.3° | 109.4° |
| C17 | C18 | H21 | 108.9° | 109.4° |
| C17 | C18 | H22 | 108.9° | 109.5° |
| C16 | N15 | C14 | 129.6° | 120.0° |
| N15 | C16 | H19 | 108.6° | 109.5° |
| N15 | C16 | H20 | 108.6° | 109.5° |
| C16 | N15 | H40 | 115.2° | 120.1° |
| N15 | C14 | N23 | 119.3° | 120.0° |
| N15 | C14 | N13 | 124.5° | 120.0° |
| C14 | N15 | H40 | 115.2° | 120.0° |
| C20 | C19 | C18 | 111.3° | 109.5° |
| C19 | C20 | H9 | 109.1° | 109.5° |
| C19 | C20 | H10 | 109.1° | 109.4° |
| C20 | C19 | H23 | 109.0° | 109.5° |
| C20 | C19 | H24 | 109.0° | 109.5° |
| N23 | C14 | N13 | 116.1° | 120.0° |
| C14 | N23 | H41 | 112.0° | 120.0° |
| C19 | C18 | H21 | 108.9° | 109.4° |
| C19 | C18 | H22 | 108.9° | 109.5° |
| C18 | C19 | H23 | 109.0° | 109.4° |
| C18 | C19 | H24 | 109.0° | 109.5° |
| C37 | C36 | N35 | 112.3° | 109.5° |
| C37 | C36 | H28 | 108.8° | 109.5° |
| C37 | C36 | H29 | 108.8° | 109.5° |
| C36 | C37 | H30 | 108.7° | 109.5° |
| C36 | C37 | H31 | 108.7° | 109.5° |
| C14 | N13 | C12 | 130.3° | 120.0° |
| C14 | N13 | H39 | 114.9° | 120.0° |
| C36 | N35 | C34 | 123.8° | 120.0° |
| N35 | C36 | H28 | 108.8° | 109.5° |
| N35 | C36 | H29 | 108.7° | 109.5° |
| C36 | N35 | H42 | 105.8° | 120.0° |
| N13 | C12 | C11 | 112.1° | 109.5° |
| N13 | C12 | H17 | 108.8° | 109.5° |
| N13 | C12 | H18 | 108.8° | 109.5° |
| C12 | N13 | H39 | 114.9° | 120.0° |
| N35 | C34 | C29 | 123.2° | 120.7° |
| N35 | C34 | N33 | 118.2° | 120.8° |
| C34 | N35 | H42 | 105.8° | 120.0° |
| C12 | C11 | C10 | 113.6° | 109.5° |
| C12 | C11 | H15 | 108.4° | 109.5° |
| C12 | C11 | H16 | 108.4° | 109.5° |
| C11 | C12 | H17 | 108.8° | 109.5° |
| C11 | C12 | H18 | 108.8° | 109.4° |
| C27 | N28 | C29 | 103.7° | 109.5° |
| N28 | C27 | N26 | 114.3° | 110.0° |
| N28 | C27 | H26 | 122.8° | 125.1° |
| N28 | C29 | C34 | 132.8° | 134.7° |
| N28 | C29 | C30 | 110.6° | 107.1° |
| C27 | N26 | C30 | 105.4° | 107.4° |
| C27 | N26 | C25 | 127.6° | 126.3° |
| N26 | C27 | H26 | 122.9° | 125.0° |
| C11 | C10 | S9 | 111.6° | 109.4° |
| C11 | C10 | H6 | 109.0° | 109.4° |
| C11 | C10 | H7 | 108.9° | 109.5° |
| C10 | C11 | H15 | 108.4° | 109.5° |
| C10 | C11 | H16 | 108.4° | 109.4° |
| C29 | C34 | N33 | 118.4° | 118.5° |
| C34 | C29 | C30 | 116.5° | 118.1° |
| C34 | N33 | C32 | 118.2° | 121.2° |
| C29 | C30 | N26 | 106.0° | 106.0° |
| C29 | C30 | N31 | 126.6° | 119.1° |
| O6 | C5 | C25 | 108.6° | 110.9° |
| O6 | C5 | C4 | 113.5° | 110.9° |
| O6 | C5 | H2 | 111.8° | 110.8° |
| C5 | O6 | H44 | 109.5° | 114.0° |
| C30 | N26 | C25 | 127.0° | 126.3° |
| N26 | C30 | N31 | 127.4° | 134.9° |
| N26 | C25 | C5 | 115.3° | 110.6° |
| N26 | C25 | O24 | 109.2° | 110.6° |
| N26 | C25 | H25 | 109.2° | 110.7° |
| N33 | C32 | N31 | 128.9° | 122.5° |
| N33 | C32 | H27 | 115.6° | 118.7° |
| C30 | N31 | C32 | 111.4° | 120.6° |
| C25 | C5 | C4 | 102.4° | 102.1° |
| C5 | C25 | O24 | 104.8° | 103.5° |
| C25 | C5 | H2 | 110.2° | 110.9° |
| C5 | C25 | H25 | 108.4° | 110.6° |
| C5 | C4 | O3 | 114.9° | 110.5° |
| C5 | C4 | C7 | 104.0° | 104.1° |
| C5 | C4 | H1 | 108.4° | 110.6° |
| C4 | C5 | H2 | 109.9° | 110.9° |
| C10 | S9 | C8 | 103.4° | 103.0° |
| S9 | C10 | H6 | 108.9° | 109.5° |
| S9 | C10 | H7 | 108.9° | 109.5° |
| C25 | O24 | C7 | 105.0° | 107.0° |
| O24 | C25 | H25 | 109.9° | 110.6° |
| N31 | C32 | H27 | 115.5° | 118.8° |
| O3 | C4 | C7 | 110.7° | 110.5° |
| O3 | C4 | H1 | 110.0° | 110.5° |
| C4 | O3 | H43 | 109.5° | 114.0° |
| C4 | C7 | O24 | 105.7° | 107.3° |
| C4 | C7 | C8 | 111.6° | 109.9° |
| C7 | C4 | H1 | 108.6° | 110.5° |
| C4 | C7 | H3 | 109.1° | 109.9° |
| S9 | C8 | C7 | 108.7° | 109.5° |
| S9 | C8 | H4 | 109.7° | 109.5° |
| S9 | C8 | H5 | 109.6° | 109.5° |
| O24 | C7 | C8 | 110.7° | 109.8° |
| O24 | C7 | H3 | 110.3° | 110.0° |
| C8 | C7 | H3 | 109.3° | 109.8° |
| C7 | C8 | H4 | 109.6° | 109.4° |
| C7 | C8 | H5 | 109.7° | 109.4° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.4° |
| H19 | C16 | H20 | 109.4° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.4° |
| H28 | C36 | H29 | 109.4° | 109.5° |
| H30 | C37 | H31 | 109.5° | 109.4° |
| H32 | C38 | H33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C42 | C43 | C44 | H37 | 180.0° | 179.8° |
| C43 | C42 | C41 | H36 | 180.0° | 179.9° |
| C42 | C43 | C44 | C39 | 0.0° | 0.6° |
| C43 | C42 | C41 | C40 | 0.0° | 0.0° |
| C43 | C42 | C41 | H35 | 180.0° | 180.0° |
| C42 | C43 | C44 | H38 | 180.0° | 180.0° |
| C44 | C43 | C42 | C41 | 0.0° | 0.3° |
| C43 | C44 | C39 | H38 | 180.0° | 179.5° |
| C43 | C44 | C39 | C40 | 0.1° | 0.6° |
| C43 | C44 | C39 | C38 | 176.4° | 179.7° |
| C44 | C43 | C42 | H36 | 180.0° | 179.8° |
| C42 | C41 | C40 | H35 | 180.0° | 180.0° |
| C42 | C41 | C40 | C39 | 0.0° | 0.0° |
| C42 | C41 | C40 | H34 | 180.0° | 180.0° |
| C41 | C42 | C43 | H37 | 180.0° | 179.9° |
| C44 | C39 | C40 | C41 | 0.1° | 0.3° |
| C44 | C39 | C40 | C38 | 176.5° | 179.7° |
| C44 | C39 | C38 | C37 | 154.0° | 90.3° |
| C44 | C39 | C38 | H32 | 84.7° | 149.7° |
| C44 | C39 | C38 | H33 | 32.7° | 29.7° |
| C44 | C39 | C40 | H34 | 179.9° | 179.7° |
| C39 | C44 | C43 | H37 | 180.0° | 179.7° |
| C41 | C40 | C39 | H34 | 180.0° | 180.0° |
| C41 | C40 | C39 | C38 | 176.4° | 180.0° |
| C40 | C41 | C42 | H36 | 180.0° | 180.0° |
| C40 | C39 | C38 | C37 | 29.6° | 90.0° |
| C40 | C39 | C38 | H32 | 91.7° | 30.0° |
| C40 | C39 | C38 | H33 | 150.9° | 150.0° |
| C39 | C40 | C41 | H35 | 180.0° | 180.0° |
| C40 | C39 | C44 | H38 | 179.9° | 180.0° |
| C39 | C38 | C37 | H32 | 121.3° | 120.0° |
| C39 | C38 | C37 | H33 | 121.3° | 120.0° |
| C39 | C38 | C37 | C36 | 75.4° | 180.0° |
| C39 | C38 | C37 | H30 | 45.1° | 60.0° |
| C39 | C38 | C37 | H31 | 164.2° | 60.0° |
| C39 | C38 | H32 | H33 | 115.9° | 120.0° |
| C38 | C39 | C40 | H34 | 3.6° | 0.0° |
| C38 | C39 | C44 | H38 | 3.6° | 0.3° |
| C21 | C22 | C17 | H13 | 120.4° | 120.0° |
| C21 | C22 | C17 | H14 | 120.4° | 120.0° |
| C22 | C21 | C20 | H11 | 120.3° | 120.0° |
| C22 | C21 | C20 | H12 | 120.3° | 120.0° |
| C21 | C22 | C17 | C16 | 135.8° | 180.0° |
| C21 | C22 | C17 | C18 | 12.5° | 60.0° |
| C22 | C21 | C20 | C19 | 46.1° | 60.0° |
| C21 | C22 | C17 | H8 | 105.4° | 60.0° |
| C22 | C21 | C20 | H9 | 166.3° | 180.0° |
| C22 | C21 | C20 | H10 | 74.1° | 60.0° |
| C22 | C21 | H11 | H12 | 119.2° | 120.0° |
| C21 | C22 | H13 | H14 | 118.7° | 120.0° |
| C17 | C22 | C21 | C20 | 61.5° | 60.0° |
| C22 | C17 | C16 | C18 | 122.3° | 120.0° |
| C22 | C17 | C16 | H8 | 118.8° | 120.0° |
| C22 | C17 | C18 | H8 | 117.8° | 120.0° |
| C22 | C17 | C16 | N15 | 132.2° | 65.0° |
| C22 | C17 | C18 | C19 | 47.4° | 60.0° |
| C17 | C22 | C21 | H11 | 58.8° | 180.0° |
| C17 | C22 | C21 | H12 | 178.2° | 60.0° |
| C17 | C22 | H13 | H14 | 118.7° | 120.0° |
| C22 | C17 | C16 | H19 | 107.3° | 175.0° |
| C22 | C17 | C16 | H20 | 11.7° | 55.0° |
| C22 | C17 | C18 | H21 | 167.7° | 60.0° |
| C22 | C17 | C18 | H22 | 72.9° | 180.0° |
| C21 | C20 | C19 | H9 | 120.2° | 120.0° |
| C21 | C20 | C19 | H10 | 120.2° | 120.0° |
| C21 | C20 | C19 | C18 | 13.1° | 60.0° |
| C21 | C20 | H9 | H10 | 119.4° | 120.0° |
| C20 | C21 | H11 | H12 | 119.2° | 120.0° |
| C20 | C21 | C22 | H13 | 58.9° | 180.0° |
| C20 | C21 | C22 | H14 | 178.0° | 60.0° |
| C21 | C20 | C19 | H23 | 133.4° | 60.0° |
| C21 | C20 | C19 | H24 | 107.2° | 180.0° |
| C38 | C37 | C36 | H30 | 120.4° | 120.0° |
| C38 | C37 | C36 | H31 | 120.4° | 120.0° |
| C38 | C37 | C36 | N35 | 152.4° | 180.0° |
| C38 | C37 | C36 | H28 | 32.0° | 60.0° |
| C38 | C37 | C36 | H29 | 87.2° | 60.0° |
| C38 | C37 | H30 | H31 | 118.7° | 120.0° |
| C37 | C38 | H32 | H33 | 115.8° | 120.0° |
| C16 | C17 | C18 | H8 | 118.9° | 119.9° |
| C17 | C16 | N15 | H19 | 120.5° | 120.0° |
| C17 | C16 | N15 | H20 | 120.5° | 119.9° |
| C17 | C16 | N15 | C14 | 146.7° | 180.0° |
| C16 | C17 | C18 | C19 | 75.8° | 180.0° |
| C16 | C17 | C22 | H13 | 15.3° | 60.0° |
| C16 | C17 | C22 | H14 | 103.8° | 60.0° |
| C17 | C16 | H19 | H20 | 118.4° | 119.9° |
| C16 | C17 | C18 | H21 | 44.5° | 60.1° |
| C16 | C17 | C18 | H22 | 163.9° | 60.0° |
| C17 | C16 | N15 | H40 | 33.3° | 0.0° |
| C18 | C17 | C16 | N15 | 105.5° | 174.9° |
| C17 | C18 | C19 | C20 | 62.9° | 59.9° |
| C17 | C18 | C19 | H21 | 120.3° | 119.9° |
| C17 | C18 | C19 | H22 | 120.3° | 120.1° |
| C18 | C17 | C22 | H13 | 108.0° | 180.0° |
| C18 | C17 | C22 | H14 | 132.9° | 60.0° |
| C18 | C17 | C16 | H19 | 15.1° | 54.9° |
| C18 | C17 | C16 | H20 | 134.0° | 65.1° |
| C17 | C18 | H21 | H22 | 119.0° | 120.1° |
| C17 | C18 | C19 | H23 | 176.9° | 60.1° |
| C17 | C18 | C19 | H24 | 57.4° | 180.0° |
| C16 | N15 | C14 | H40 | 180.0° | 180.0° |
| C16 | N15 | C14 | N23 | 176.2° | 0.0° |
| C16 | N15 | C14 | N13 | 2.6° | 180.0° |
| N15 | C16 | C17 | H8 | 13.4° | 55.0° |
| N15 | C16 | H19 | H20 | 118.4° | 120.1° |
| N15 | C14 | N23 | N13 | 178.9° | 180.0° |
| N15 | C14 | N13 | C12 | 0.3° | 180.0° |
| C14 | N15 | C16 | H19 | 26.2° | 60.1° |
| C14 | N15 | C16 | H20 | 92.8° | 60.0° |
| N15 | C14 | N13 | H39 | 179.7° | 0.0° |
| N15 | C14 | N23 | H41 | 178.9° | 180.0° |
| C20 | C19 | C18 | H23 | 120.3° | 120.0° |
| C20 | C19 | C18 | H24 | 120.3° | 120.1° |
| C19 | C20 | H9 | H10 | 119.4° | 119.9° |
| C19 | C20 | C21 | H11 | 74.1° | 180.0° |
| C19 | C20 | C21 | H12 | 166.4° | 60.0° |
| C20 | C19 | C18 | H21 | 176.8° | 60.0° |
| C20 | C19 | C18 | H22 | 57.5° | 180.0° |
| C20 | C19 | H23 | H24 | 119.1° | 120.0° |
| N23 | C14 | N13 | C12 | 179.2° | 0.0° |
| N23 | C14 | N13 | H39 | 0.8° | 180.0° |
| N23 | C14 | N15 | H40 | 3.8° | 180.0° |
| C19 | C18 | C17 | H8 | 165.3° | 60.1° |
| C18 | C19 | C20 | H9 | 107.1° | 180.0° |
| C18 | C19 | C20 | H10 | 133.3° | 60.0° |
| C19 | C18 | H21 | H22 | 119.0° | 120.0° |
| C18 | C19 | H23 | H24 | 119.2° | 119.9° |
| C37 | C36 | N35 | H28 | 120.5° | 120.0° |
| C37 | C36 | N35 | H29 | 120.4° | 120.0° |
| C37 | C36 | N35 | C34 | 103.8° | 180.0° |
| C37 | C36 | H28 | H29 | 118.7° | 120.0° |
| C36 | C37 | H30 | H31 | 118.6° | 120.0° |
| C36 | C37 | C38 | H32 | 163.3° | 60.0° |
| C36 | C37 | C38 | H33 | 45.9° | 60.0° |
| C37 | C36 | N35 | H42 | 18.1° | 0.1° |
| C14 | N13 | C12 | H39 | 180.0° | 180.0° |
| C14 | N13 | C12 | C11 | 94.2° | 180.0° |
| C14 | N13 | C12 | H17 | 26.2° | 60.0° |
| C14 | N13 | C12 | H18 | 145.4° | 60.0° |
| N13 | C14 | N15 | H40 | 177.4° | 0.0° |
| N13 | C14 | N23 | H41 | 0.0° | 0.0° |
| C36 | N35 | C34 | H42 | 122.0° | 179.9° |
| C36 | N35 | C34 | C29 | 42.5° | 180.0° |
| C36 | N35 | C34 | N33 | 131.5° | 0.1° |
| N35 | C36 | H28 | H29 | 118.7° | 120.0° |
| N35 | C36 | C37 | H30 | 87.2° | 59.9° |
| N35 | C36 | C37 | H31 | 32.0° | 60.0° |
| N13 | C12 | C11 | H17 | 120.4° | 120.0° |
| N13 | C12 | C11 | H18 | 120.4° | 120.0° |
| N13 | C12 | C11 | C10 | 117.1° | 180.0° |
| N13 | C12 | C11 | H15 | 3.5° | 60.0° |
| N13 | C12 | C11 | H16 | 122.3° | 60.0° |
| N13 | C12 | H17 | H18 | 118.8° | 120.0° |
| N35 | C34 | C29 | N28 | 7.6° | 0.6° |
| N35 | C34 | C29 | N33 | 173.9° | 179.9° |
| N35 | C34 | C29 | C30 | 174.0° | 179.9° |
| N35 | C34 | N33 | C32 | 174.0° | 179.9° |
| C34 | N35 | C36 | H28 | 135.7° | 60.0° |
| C34 | N35 | C36 | H29 | 16.6° | 59.9° |
| C12 | C11 | C10 | H15 | 120.6° | 120.0° |
| C12 | C11 | C10 | H16 | 120.6° | 120.0° |
| C12 | C11 | C10 | S9 | 162.2° | 180.0° |
| C12 | C11 | C10 | H6 | 77.4° | 60.0° |
| C12 | C11 | C10 | H7 | 41.9° | 60.0° |
| C12 | C11 | H15 | H16 | 118.1° | 120.0° |
| C11 | C12 | H17 | H18 | 118.8° | 120.0° |
| C11 | C12 | N13 | H39 | 85.8° | 0.0° |
| N28 | C27 | N26 | H26 | 180.0° | 179.7° |
| C27 | N28 | C29 | C34 | 178.4° | 179.7° |
| C27 | N28 | C29 | C30 | 0.1° | 0.2° |
| N28 | C27 | N26 | C30 | 0.0° | 0.3° |
| N28 | C27 | N26 | C25 | 177.8° | 179.8° |
| C29 | N28 | C27 | N26 | 0.0° | 0.0° |
| N28 | C29 | C34 | C30 | 178.4° | 179.5° |
| N28 | C29 | C34 | N33 | 178.4° | 179.5° |
| N28 | C29 | C30 | N26 | 0.1° | 0.4° |
| N28 | C29 | C30 | N31 | 179.1° | 179.6° |
| C29 | N28 | C27 | H26 | 180.0° | 179.7° |
| C27 | N26 | C30 | C29 | 0.0° | 0.4° |
| C27 | N26 | C30 | C25 | 177.8° | 180.0° |
| C27 | N26 | C30 | N31 | 179.0° | 179.6° |
| C27 | N26 | C25 | C5 | 43.7° | 95.0° |
| C27 | N26 | C25 | O24 | 73.9° | 19.1° |
| C27 | N26 | C25 | H25 | 165.9° | 142.1° |
| C11 | C10 | S9 | H6 | 120.3° | 120.0° |
| C11 | C10 | S9 | H7 | 120.3° | 120.0° |
| C11 | C10 | S9 | C8 | 133.4° | 180.0° |
| C11 | C10 | H6 | H7 | 119.0° | 120.0° |
| C10 | C11 | H15 | H16 | 118.1° | 120.0° |
| C10 | C11 | C12 | H17 | 122.5° | 60.0° |
| C10 | C11 | C12 | H18 | 3.3° | 60.0° |
| C34 | C29 | C30 | N26 | 178.7° | 180.0° |
| C29 | C34 | N33 | C32 | 0.2° | 0.1° |
| C34 | C29 | C30 | N31 | 0.3° | 0.0° |
| C29 | C34 | N35 | H42 | 79.5° | 0.1° |
| N33 | C34 | C29 | C30 | 0.0° | 0.1° |
| C34 | N33 | C32 | N31 | 0.3° | 0.0° |
| C34 | N33 | C32 | H27 | 179.7° | 180.0° |
| N33 | C34 | N35 | H42 | 106.6° | 180.0° |
| C29 | C30 | N26 | N31 | 179.0° | 180.0° |
| C29 | C30 | N26 | C25 | 177.8° | 179.7° |
| C29 | C30 | N31 | C32 | 0.3° | 0.1° |
| O6 | C5 | C25 | N26 | 85.3° | 86.3° |
| O6 | C5 | C25 | C4 | 120.3° | 118.2° |
| O6 | C5 | C25 | H2 | 122.8° | 123.6° |
| O6 | C5 | C4 | H2 | 126.0° | 123.6° |
| O6 | C5 | C25 | O24 | 154.6° | 155.2° |
| O6 | C5 | C4 | O3 | 7.8° | 20.4° |
| O6 | C5 | C4 | C7 | 128.9° | 139.1° |
| O6 | C5 | C4 | H1 | 115.6° | 102.2° |
| O6 | C5 | C25 | H25 | 37.4° | 36.7° |
| C30 | N26 | C25 | C5 | 138.9° | 85.0° |
| C30 | N26 | C25 | O24 | 103.4° | 160.9° |
| N26 | C30 | N31 | C32 | 178.5° | 180.0° |
| C30 | N26 | C25 | H25 | 16.7° | 38.0° |
| C30 | N26 | C27 | H26 | 180.0° | 180.0° |
| C25 | N26 | C30 | N31 | 1.2° | 0.4° |
| N26 | C25 | C5 | O24 | 120.0° | 118.5° |
| N26 | C25 | C5 | H25 | 122.7° | 123.0° |
| N26 | C25 | C5 | C4 | 154.3° | 155.6° |
| N26 | C25 | O24 | H25 | 119.7° | 123.0° |
| N26 | C25 | O24 | C7 | 168.2° | 158.6° |
| N26 | C25 | C5 | H2 | 37.5° | 37.3° |
| C25 | N26 | C27 | H26 | 2.2° | 0.1° |
| N33 | C32 | N31 | C30 | 0.0° | 0.0° |
| N33 | C32 | N31 | H27 | 180.0° | 180.0° |
| C30 | N31 | C32 | H27 | 180.0° | 180.0° |
| C25 | C5 | C4 | H2 | 117.1° | 118.2° |
| C5 | C25 | O24 | H25 | 116.2° | 118.5° |
| C25 | C5 | C4 | O3 | 109.0° | 97.8° |
| C25 | C5 | C4 | C7 | 12.1° | 20.9° |
| C5 | C25 | O24 | C7 | 44.2° | 40.1° |
| C25 | C5 | C4 | H1 | 127.5° | 139.6° |
| C25 | C5 | O6 | H44 | 180.0° | 179.9° |
| C4 | C5 | C25 | O24 | 34.3° | 37.0° |
| C5 | C4 | O3 | C7 | 117.4° | 114.7° |
| C5 | C4 | O3 | H1 | 122.6° | 122.7° |
| C5 | C4 | C7 | H1 | 115.3° | 118.8° |
| C5 | C4 | C7 | O24 | 13.1° | 2.1° |
| C5 | C4 | C7 | C8 | 133.6° | 121.4° |
| C5 | C4 | C7 | H3 | 105.5° | 117.6° |
| C4 | C5 | C25 | H25 | 83.0° | 81.5° |
| C5 | C4 | O3 | H43 | 180.0° | 65.2° |
| C4 | C5 | O6 | H44 | 66.8° | 67.3° |
| C10 | S9 | C8 | C7 | 101.0° | 180.0° |
| C10 | S9 | C8 | H4 | 18.8° | 60.0° |
| C10 | S9 | C8 | H5 | 139.1° | 60.0° |
| S9 | C10 | H6 | H7 | 119.0° | 120.0° |
| S9 | C10 | C11 | H15 | 41.6° | 60.0° |
| S9 | C10 | C11 | H16 | 77.2° | 60.0° |
| C25 | O24 | C7 | C4 | 35.7° | 26.5° |
| C25 | O24 | C7 | C8 | 156.7° | 145.9° |
| O24 | C25 | C5 | H2 | 82.6° | 81.2° |
| C25 | O24 | C7 | H3 | 82.1° | 93.0° |
| O3 | C4 | C7 | H1 | 120.8° | 122.5° |
| O3 | C4 | C7 | O24 | 137.0° | 120.7° |
| O3 | C4 | C7 | C8 | 102.6° | 119.9° |
| O3 | C4 | C5 | H2 | 133.8° | 144.0° |
| O3 | C4 | C7 | H3 | 18.3° | 1.1° |
| C4 | C7 | C8 | S9 | 84.1° | 175.0° |
| C4 | C7 | O24 | C8 | 121.0° | 119.4° |
| C4 | C7 | O24 | H3 | 117.8° | 119.6° |
| C4 | C7 | C8 | H3 | 120.8° | 121.0° |
| C7 | C4 | C5 | H2 | 105.1° | 97.3° |
| C4 | C7 | C8 | H4 | 35.7° | 55.0° |
| C4 | C7 | C8 | H5 | 156.0° | 65.0° |
| C7 | C4 | O3 | H43 | 62.6° | 179.9° |
| S9 | C8 | C7 | O24 | 33.3° | 67.2° |
| S9 | C8 | C7 | H4 | 119.9° | 120.0° |
| S9 | C8 | C7 | H5 | 119.9° | 120.0° |
| S9 | C8 | C7 | H3 | 155.1° | 54.0° |
| S9 | C8 | H4 | H5 | 120.3° | 120.1° |
| C8 | S9 | C10 | H6 | 13.0° | 60.0° |
| C8 | S9 | C10 | H7 | 106.4° | 60.0° |
| O24 | C7 | C8 | H3 | 121.8° | 121.2° |
| O24 | C7 | C4 | H1 | 102.2° | 116.7° |
| O24 | C7 | C8 | H4 | 153.2° | 172.9° |
| O24 | C7 | C8 | H5 | 86.5° | 52.8° |
| C7 | O24 | C25 | H25 | 72.0° | 78.4° |
| C8 | C7 | C4 | H1 | 18.3° | 2.7° |
| C7 | C8 | H4 | H5 | 120.4° | 120.0° |
| H1 | C4 | C5 | H2 | 10.4° | 21.4° |
| H1 | C4 | C7 | H3 | 139.2° | 123.6° |
| H1 | C4 | O3 | H43 | 57.4° | 57.5° |
| H2 | C5 | C25 | H25 | 160.1° | 160.3° |
| H2 | C5 | O6 | H44 | 58.2° | 56.3° |
| H3 | C7 | C8 | H4 | 85.0° | 66.0° |
| H3 | C7 | C8 | H5 | 35.2° | 174.0° |
| H6 | C10 | C11 | H15 | 161.9° | 60.0° |
| H6 | C10 | C11 | H16 | 43.2° | 180.0° |
| H7 | C10 | C11 | H15 | 78.7° | 180.0° |
| H7 | C10 | C11 | H16 | 162.5° | 60.0° |
| H8 | C17 | C22 | H13 | 134.2° | 60.0° |
| H8 | C17 | C22 | H14 | 15.1° | 180.0° |
| H8 | C17 | C16 | H19 | 133.9° | 65.0° |
| H8 | C17 | C16 | H20 | 107.1° | 175.0° |
| H8 | C17 | C18 | H21 | 74.4° | 180.0° |
| H8 | C17 | C18 | H22 | 45.0° | 60.0° |
| H9 | C20 | C21 | H11 | 46.1° | 60.0° |
| H9 | C20 | C21 | H12 | 73.4° | 60.0° |
| H9 | C20 | C19 | H23 | 13.2° | 60.0° |
| H9 | C20 | C19 | H24 | 132.6° | 59.9° |
| H10 | C20 | C21 | H11 | 165.7° | 60.0° |
| H10 | C20 | C21 | H12 | 46.2° | 180.0° |
| H10 | C20 | C19 | H23 | 106.4° | 180.0° |
| H10 | C20 | C19 | H24 | 13.0° | 60.0° |
| H11 | C21 | C22 | H13 | 179.2° | 60.0° |
| H11 | C21 | C22 | H14 | 61.7° | 60.0° |
| H12 | C21 | C22 | H13 | 61.3° | 60.0° |
| H12 | C21 | C22 | H14 | 57.8° | 180.0° |
| H15 | C11 | C12 | H17 | 116.8° | 180.0° |
| H15 | C11 | C12 | H18 | 124.0° | 60.0° |
| H16 | C11 | C12 | H17 | 1.9° | 60.0° |
| H16 | C11 | C12 | H18 | 117.3° | 180.0° |
| H17 | C12 | N13 | H39 | 153.8° | 120.0° |
| H18 | C12 | N13 | H39 | 34.6° | 120.0° |
| H19 | C16 | N15 | H40 | 153.8° | 119.9° |
| H20 | C16 | N15 | H40 | 87.2° | 120.0° |
| H21 | C18 | C19 | H23 | 56.5° | NaN° |
| H21 | C18 | C19 | H24 | 62.9° | 60.1° |
| H22 | C18 | C19 | H23 | 62.8° | 60.0° |
| H22 | C18 | C19 | H24 | 177.8° | 59.9° |
| H28 | C36 | C37 | H30 | 152.4° | 60.1° |
| H28 | C36 | C37 | H31 | 88.5° | 180.0° |
| H28 | C36 | N35 | H42 | 102.3° | 120.1° |
| H29 | C36 | C37 | H30 | 33.3° | 180.0° |
| H29 | C36 | C37 | H31 | 152.4° | 60.0° |
| H29 | C36 | N35 | H42 | 138.5° | 119.9° |
| H30 | C37 | C38 | H32 | 76.3° | 180.0° |
| H30 | C37 | C38 | H33 | 166.4° | 60.0° |
| H31 | C37 | C38 | H32 | 42.9° | 60.0° |
| H31 | C37 | C38 | H33 | 74.5° | 180.0° |
| H34 | C40 | C41 | H35 | 0.0° | 0.0° |
| H35 | C41 | C42 | H36 | 0.0° | 0.1° |
| H36 | C42 | C43 | H37 | 0.0° | 0.0° |
| H37 | C43 | C44 | H38 | 0.0° | 0.2° |
