KJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| O21 | C20 | doub | 1.21Å | 1.22Å | |
| C10 | O11 | sing | 1.43Å | 1.46Å | |
| O22 | C20 | sing | 1.34Å | 1.32Å | |
| C7 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C35 | C34 | sing | 1.53Å | 1.53Å | |
| C38 | C39 | doub | 1.38Å | 1.40Å | Aromatic |
| C38 | C37 | sing | 1.38Å | 1.41Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.40Å | Aromatic |
| O11 | C6 | sing | 1.36Å | 1.33Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C36 | C37 | sing | 1.51Å | 1.52Å | |
| C36 | C34 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.51Å | 1.52Å | |
| C19 | O23 | sing | 1.43Å | 1.44Å | |
| C3 | C13 | sing | 1.48Å | 1.50Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C37 | C42 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | C33 | sing | 1.53Å | 1.54Å | |
| C13 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C40 | C41 | doub | 1.38Å | 1.40Å | Aromatic |
| N31 | C32 | sing | 1.47Å | 1.50Å | |
| N31 | C33 | sing | 1.47Å | 1.50Å | |
| N31 | C30 | sing | 1.47Å | 1.49Å | |
| C32 | C14 | sing | 1.50Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C28 | sing | 1.51Å | 1.53Å | |
| C17 | N16 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | N16 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | C29 | sing | 1.51Å | 1.53Å | |
| O23 | C24 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | F12 | sing | 1.35Å | 1.33Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C42 | C41 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| C24 | C26 | sing | 1.53Å | 1.54Å | |
| C24 | C27 | sing | 1.53Å | 1.54Å | |
| C19 | H1 | sing | 1.09Å | 1.10Å | |
| C34 | H2 | sing | 1.09Å | 1.10Å | |
| C27 | H3 | sing | 1.09Å | 1.10Å | |
| C27 | H4 | sing | 1.09Å | 1.10Å | |
| C27 | H5 | sing | 1.09Å | 1.10Å | |
| C33 | H6 | sing | 1.09Å | 1.10Å | |
| C33 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| O22 | H18 | sing | 0.97Å | 0.95Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.09Å | 1.10Å | |
| C28 | H26 | sing | 1.09Å | 1.10Å | |
| C28 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.09Å | 1.10Å | |
| C32 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | H34 | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H37 | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 111.0° | 109.7° |
| C8 | C9 | C10 | 109.2° | 108.3° |
| C9 | C8 | H12 | 109.1° | 109.4° |
| C9 | C8 | H13 | 109.1° | 109.4° |
| C8 | C9 | H14 | 109.5° | 109.7° |
| C8 | C9 | H15 | 109.5° | 109.7° |
| C8 | C7 | C2 | 119.1° | 118.7° |
| C8 | C7 | C6 | 120.8° | 121.4° |
| C7 | C8 | H12 | 109.1° | 109.4° |
| C7 | C8 | H13 | 109.1° | 109.4° |
| C9 | C10 | O11 | 109.1° | 108.1° |
| C10 | C9 | H14 | 109.5° | 109.7° |
| C10 | C9 | H15 | 109.6° | 109.7° |
| C9 | C10 | H16 | 109.6° | 109.7° |
| C9 | C10 | H17 | 109.5° | 109.7° |
| C1 | C2 | C7 | 119.4° | 119.8° |
| C1 | C2 | C3 | 121.7° | 119.9° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| O21 | C20 | O22 | 120.2° | 120.0° |
| O21 | C20 | C19 | 120.5° | 120.0° |
| C10 | O11 | C6 | 120.3° | 117.7° |
| O11 | C10 | H16 | 109.5° | 110.1° |
| O11 | C10 | H17 | 109.5° | 109.5° |
| O22 | C20 | C19 | 119.3° | 120.0° |
| C20 | O22 | H18 | 109.5° | 117.0° |
| C2 | C7 | C6 | 120.0° | 119.9° |
| C7 | C2 | C3 | 118.9° | 120.3° |
| C7 | C6 | O11 | 121.2° | 121.7° |
| C7 | C6 | C5 | 120.4° | 119.9° |
| C20 | C19 | C18 | 108.9° | 109.5° |
| C20 | C19 | O23 | 107.6° | 109.5° |
| C20 | C19 | H1 | 108.8° | 109.5° |
| C2 | C3 | C13 | 124.4° | 120.1° |
| C2 | C3 | C4 | 120.5° | 119.8° |
| C36 | C35 | C34 | 59.8° | 60.0° |
| C35 | C36 | C37 | 118.8° | 117.5° |
| C35 | C36 | C34 | 60.0° | 60.0° |
| C36 | C35 | H35 | 120.0° | 117.5° |
| C36 | C35 | H36 | 120.0° | 117.5° |
| C35 | C36 | H37 | 115.2° | 117.5° |
| C35 | C34 | C36 | 60.2° | 60.0° |
| C35 | C34 | C33 | 117.1° | 117.5° |
| C35 | C34 | H2 | 116.0° | 117.5° |
| C34 | C35 | H35 | 120.0° | 117.5° |
| C34 | C35 | H36 | 120.0° | 117.5° |
| C39 | C38 | C37 | 120.6° | 120.0° |
| C38 | C39 | C40 | 120.1° | 120.0° |
| C39 | C38 | H38 | 119.7° | 120.0° |
| C38 | C39 | H39 | 120.0° | 120.0° |
| C38 | C37 | C36 | 121.8° | 120.0° |
| C38 | C37 | C42 | 119.2° | 119.9° |
| C37 | C38 | H38 | 119.7° | 119.9° |
| C39 | C40 | C41 | 119.4° | 120.0° |
| C40 | C39 | H39 | 120.0° | 120.0° |
| C39 | C40 | H40 | 120.3° | 120.0° |
| O11 | C6 | C5 | 118.4° | 118.4° |
| C6 | C5 | C4 | 119.5° | 120.3° |
| C6 | C5 | F12 | 121.3° | 119.8° |
| C37 | C36 | C34 | 120.8° | 117.5° |
| C36 | C37 | C42 | 119.0° | 120.0° |
| C37 | C36 | H37 | 115.5° | 115.5° |
| C36 | C34 | C33 | 120.2° | 117.5° |
| C36 | C34 | H2 | 116.0° | 117.5° |
| C34 | C36 | H37 | 115.3° | 117.5° |
| C18 | C19 | O23 | 113.2° | 109.5° |
| C19 | C18 | C13 | 120.2° | 120.6° |
| C19 | C18 | C17 | 120.8° | 120.6° |
| C18 | C19 | H1 | 108.6° | 109.4° |
| C19 | O23 | C24 | 121.9° | 114.0° |
| O23 | C19 | H1 | 109.7° | 109.5° |
| C13 | C3 | C4 | 115.0° | 120.1° |
| C3 | C13 | C18 | 120.4° | 120.8° |
| C3 | C13 | C14 | 119.1° | 120.8° |
| C3 | C4 | C5 | 120.6° | 119.8° |
| C3 | C4 | H11 | 119.7° | 120.1° |
| C37 | C42 | C41 | 120.3° | 120.1° |
| C37 | C42 | H42 | 119.9° | 120.0° |
| C34 | C33 | N31 | 113.3° | 109.5° |
| C33 | C34 | H2 | 115.8° | 115.6° |
| C34 | C33 | H6 | 108.5° | 109.5° |
| C34 | C33 | H7 | 108.5° | 109.5° |
| C18 | C13 | C14 | 120.6° | 118.4° |
| C13 | C18 | C17 | 119.0° | 118.8° |
| C13 | C14 | C32 | 122.0° | 118.7° |
| C13 | C14 | C15 | 117.7° | 119.1° |
| C18 | C17 | C28 | 125.5° | 119.6° |
| C18 | C17 | N16 | 119.1° | 120.8° |
| C40 | C41 | C42 | 120.4° | 120.0° |
| C41 | C40 | H40 | 120.3° | 120.0° |
| C40 | C41 | H41 | 119.8° | 120.0° |
| C32 | N31 | C33 | 109.7° | 111.0° |
| C32 | N31 | C30 | 113.6° | 110.2° |
| N31 | C32 | C14 | 115.8° | 110.5° |
| N31 | C32 | H33 | 107.9° | 109.3° |
| N31 | C32 | H34 | 107.9° | 109.3° |
| C33 | N31 | C30 | 113.5° | 111.0° |
| N31 | C33 | H6 | 108.5° | 109.4° |
| N31 | C33 | H7 | 108.5° | 109.5° |
| N31 | C30 | C29 | 114.7° | 108.5° |
| N31 | C30 | H30 | 108.2° | 109.6° |
| N31 | C30 | H31 | 108.2° | 109.8° |
| C32 | C14 | C15 | 120.2° | 122.2° |
| C14 | C32 | H33 | 107.9° | 109.3° |
| C14 | C32 | H34 | 107.9° | 109.2° |
| C14 | C15 | N16 | 120.0° | 120.4° |
| C14 | C15 | C29 | 122.1° | 121.4° |
| C28 | C17 | N16 | 115.3° | 119.6° |
| C17 | C28 | H25 | 109.5° | 109.5° |
| C17 | C28 | H26 | 109.4° | 109.5° |
| C17 | C28 | H27 | 109.5° | 109.5° |
| C17 | N16 | C15 | 123.4° | 122.5° |
| N16 | C15 | C29 | 117.9° | 118.3° |
| C15 | C29 | C30 | 113.2° | 110.0° |
| C15 | C29 | H28 | 108.6° | 109.4° |
| C15 | C29 | H29 | 108.6° | 109.4° |
| O23 | C24 | C25 | 113.5° | 109.5° |
| O23 | C24 | C26 | 103.6° | 109.4° |
| O23 | C24 | C27 | 113.5° | 109.4° |
| C4 | C5 | F12 | 119.3° | 119.8° |
| C5 | C4 | H11 | 119.7° | 120.1° |
| C30 | C29 | H28 | 108.5° | 109.4° |
| C30 | C29 | H29 | 108.5° | 109.3° |
| C29 | C30 | H30 | 108.1° | 109.6° |
| C29 | C30 | H31 | 108.1° | 109.7° |
| C42 | C41 | H41 | 119.8° | 120.1° |
| C41 | C42 | H42 | 119.8° | 119.9° |
| C25 | C24 | C26 | 109.0° | 109.5° |
| C25 | C24 | C27 | 109.1° | 109.5° |
| C24 | C25 | H19 | 109.5° | 109.5° |
| C24 | C25 | H20 | 109.5° | 109.5° |
| C24 | C25 | H21 | 109.5° | 109.5° |
| C26 | C24 | C27 | 107.7° | 109.5° |
| C24 | C26 | H22 | 109.5° | 109.6° |
| C24 | C26 | H23 | 109.5° | 109.5° |
| C24 | C26 | H24 | 109.5° | 109.4° |
| C24 | C27 | H3 | 109.5° | 109.4° |
| C24 | C27 | H4 | 109.5° | 109.5° |
| C24 | C27 | H5 | 109.5° | 109.5° |
| H3 | C27 | H4 | 109.5° | 109.5° |
| H3 | C27 | H5 | 109.4° | 109.5° |
| H4 | C27 | H5 | 109.5° | 109.5° |
| H6 | C33 | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.4° |
| H14 | C9 | H15 | 109.5° | 109.8° |
| H16 | C10 | H17 | 109.5° | 109.7° |
| H19 | C25 | H20 | 109.5° | 109.5° |
| H19 | C25 | H21 | 109.5° | 109.4° |
| H20 | C25 | H21 | 109.4° | 109.5° |
| H22 | C26 | H23 | 109.4° | 109.5° |
| H22 | C26 | H24 | 109.5° | 109.5° |
| H23 | C26 | H24 | 109.5° | 109.4° |
| H25 | C28 | H26 | 109.5° | 109.5° |
| H25 | C28 | H27 | 109.5° | 109.5° |
| H26 | C28 | H27 | 109.5° | 109.4° |
| H28 | C29 | H29 | 109.5° | 109.3° |
| H30 | C30 | H31 | 109.4° | 109.6° |
| H33 | C32 | H34 | 109.5° | 109.1° |
| H35 | C35 | H36 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H12 | 120.2° | 120.1° |
| C9 | C8 | C7 | H13 | 120.2° | 120.0° |
| C8 | C9 | C10 | H14 | 120.0° | 119.7° |
| C8 | C9 | C10 | H15 | 120.0° | 119.7° |
| C8 | C9 | C10 | O11 | 60.0° | 65.1° |
| C9 | C8 | C7 | C2 | 163.4° | 162.1° |
| C9 | C8 | C7 | C6 | 17.6° | 17.8° |
| C9 | C8 | H12 | H13 | 119.3° | 119.9° |
| C8 | C9 | H14 | H15 | 120.1° | 120.6° |
| C8 | C9 | C10 | H16 | 180.0° | 55.0° |
| C8 | C9 | C10 | H17 | 59.9° | 175.5° |
| C7 | C8 | C9 | C10 | 45.9° | 48.3° |
| C8 | C7 | C2 | C1 | 0.4° | 0.4° |
| C8 | C7 | C2 | C6 | 179.0° | 180.0° |
| C8 | C7 | C2 | C3 | 180.0° | 179.3° |
| C8 | C7 | C6 | O11 | 1.3° | 0.8° |
| C8 | C7 | C6 | C5 | 179.5° | 179.2° |
| C7 | C8 | H12 | H13 | 119.3° | 119.9° |
| C7 | C8 | C9 | H14 | 74.0° | 168.0° |
| C7 | C8 | C9 | H15 | 165.9° | 71.4° |
| C9 | C10 | O11 | H16 | 120.0° | 119.8° |
| C9 | C10 | O11 | H17 | 119.9° | 119.5° |
| C9 | C10 | O11 | C6 | 46.5° | 49.8° |
| C10 | C9 | C8 | H12 | 74.3° | 71.8° |
| C10 | C9 | C8 | H13 | 166.1° | 168.3° |
| C10 | C9 | H14 | H15 | 120.1° | 120.6° |
| C9 | C10 | H16 | H17 | 120.2° | 120.6° |
| C1 | C2 | C7 | C3 | 179.5° | 179.8° |
| C1 | C2 | C7 | C6 | 179.4° | 179.5° |
| C1 | C2 | C3 | C13 | 3.9° | 0.0° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| O21 | C20 | O22 | C19 | 178.5° | 179.9° |
| O21 | C20 | C19 | C18 | 25.5° | 114.1° |
| O21 | C20 | C19 | O23 | 148.5° | 5.9° |
| O21 | C20 | C19 | H1 | 92.6° | 126.0° |
| O21 | C20 | O22 | H18 | 0.0° | 0.1° |
| C10 | O11 | C6 | C7 | 16.7° | 17.9° |
| C10 | O11 | C6 | C5 | 165.1° | 162.1° |
| O11 | C10 | C9 | H14 | 59.9° | 175.3° |
| O11 | C10 | C9 | H15 | 180.0° | 54.6° |
| O11 | C10 | H16 | H17 | 120.1° | 120.5° |
| O22 | C20 | C19 | C18 | 153.0° | 66.0° |
| O22 | C20 | C19 | O23 | 30.0° | 174.0° |
| O22 | C20 | C19 | H1 | 88.8° | 53.9° |
| C2 | C7 | C6 | O11 | 179.7° | 179.2° |
| C2 | C7 | C6 | C5 | 1.5° | 0.8° |
| C7 | C2 | C3 | C13 | 176.5° | 179.8° |
| C7 | C2 | C3 | C4 | 0.2° | 0.2° |
| C7 | C2 | C1 | H8 | 89.8° | 85.0° |
| C7 | C2 | C1 | H9 | 150.2° | 35.1° |
| C7 | C2 | C1 | H10 | 30.2° | 155.1° |
| C2 | C7 | C8 | H12 | 76.3° | 77.8° |
| C2 | C7 | C8 | H13 | 43.2° | 42.1° |
| C6 | C7 | C2 | C3 | 1.1° | 0.7° |
| C7 | C6 | O11 | C5 | 178.2° | 180.0° |
| C7 | C6 | C5 | C4 | 1.2° | 0.5° |
| C7 | C6 | C5 | F12 | 179.1° | 179.5° |
| C6 | C7 | C8 | H12 | 102.6° | 102.3° |
| C6 | C7 | C8 | H13 | 137.9° | 137.8° |
| C20 | C19 | C18 | O23 | 119.6° | 120.0° |
| C20 | C19 | C18 | H1 | 118.3° | 120.0° |
| C20 | C19 | O23 | H1 | 118.2° | 120.0° |
| C20 | C19 | C18 | C13 | 106.8° | 75.4° |
| C20 | C19 | C18 | C17 | 71.2° | 104.6° |
| C20 | C19 | O23 | C24 | 156.4° | 90.0° |
| C19 | C20 | O22 | H18 | 178.6° | 180.0° |
| C2 | C3 | C13 | C4 | 176.5° | 180.0° |
| C2 | C3 | C13 | C18 | 88.1° | 93.5° |
| C2 | C3 | C13 | C14 | 91.6° | 86.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C3 | C2 | C1 | H8 | 89.7° | 95.3° |
| C3 | C2 | C1 | H9 | 30.2° | 144.7° |
| C3 | C2 | C1 | H10 | 150.2° | 24.7° |
| C2 | C3 | C4 | H11 | 179.9° | 179.9° |
| C36 | C35 | C34 | H35 | 109.4° | 107.5° |
| C36 | C35 | C34 | H36 | 109.4° | 107.5° |
| C35 | C36 | C37 | C38 | 21.7° | 8.9° |
| C35 | C36 | C37 | C34 | 70.3° | 68.6° |
| C35 | C36 | C37 | H37 | 143.1° | 145.7° |
| C35 | C36 | C34 | H37 | 105.7° | 107.5° |
| C35 | C36 | C37 | C42 | 159.4° | 171.4° |
| C36 | C35 | C34 | C33 | 111.0° | 107.5° |
| C36 | C35 | C34 | H2 | 106.4° | 107.5° |
| C36 | C35 | H35 | H36 | 144.8° | 145.7° |
| C35 | C34 | C33 | H2 | 142.6° | 145.7° |
| C35 | C34 | C33 | N31 | 88.0° | 116.3° |
| C35 | C34 | C33 | H6 | 151.4° | 123.8° |
| C35 | C34 | C33 | H7 | 32.5° | 3.8° |
| C34 | C35 | H35 | H36 | 144.9° | 145.7° |
| C39 | C38 | C37 | H38 | 180.0° | 179.9° |
| C38 | C39 | C40 | H39 | 180.0° | 180.0° |
| C39 | C38 | C37 | C36 | 179.9° | 180.0° |
| C39 | C38 | C37 | C42 | 1.3° | 0.4° |
| C38 | C39 | C40 | C41 | 1.5° | 0.0° |
| C38 | C39 | C40 | H40 | 178.5° | 180.0° |
| C37 | C38 | C39 | C40 | 1.8° | 0.1° |
| C38 | C37 | C36 | C42 | 178.9° | 179.7° |
| C38 | C37 | C36 | C34 | 92.0° | 59.7° |
| C38 | C37 | C42 | C41 | 0.4° | 0.6° |
| C38 | C37 | C36 | H37 | 121.4° | 154.6° |
| C37 | C38 | C39 | H39 | 178.2° | 179.9° |
| C38 | C37 | C42 | H42 | 179.5° | 179.7° |
| C39 | C40 | C41 | H40 | 180.0° | 180.0° |
| C39 | C40 | C41 | C42 | 0.7° | 0.2° |
| C40 | C39 | C38 | H38 | 178.2° | 180.0° |
| C39 | C40 | C41 | H41 | 179.3° | 180.0° |
| O11 | C6 | C5 | C4 | 179.4° | 179.5° |
| O11 | C6 | C5 | F12 | 0.8° | 0.5° |
| C6 | O11 | C10 | H16 | 166.4° | 70.0° |
| C6 | O11 | C10 | H17 | 73.5° | 169.3° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | F12 | 179.8° | 180.0° |
| C6 | C5 | C4 | H11 | 179.7° | 179.9° |
| C37 | C36 | C34 | H37 | 146.7° | 145.0° |
| C37 | C36 | C34 | C33 | 1.7° | 0.0° |
| C36 | C37 | C42 | C41 | 179.3° | 179.8° |
| C37 | C36 | C34 | H2 | 146.0° | 145.0° |
| C37 | C36 | C35 | H35 | 1.4° | 145.0° |
| C37 | C36 | C35 | H36 | 139.7° | 0.0° |
| C36 | C37 | C38 | H38 | 0.1° | 0.1° |
| C36 | C37 | C42 | H42 | 0.7° | 0.1° |
| C34 | C36 | C37 | C42 | 89.2° | 119.9° |
| C36 | C34 | C33 | H2 | 147.8° | 145.7° |
| C36 | C34 | C33 | N31 | 157.7° | 175.1° |
| C36 | C34 | C33 | H6 | 81.7° | 55.1° |
| C36 | C34 | C33 | H7 | 37.1° | 64.9° |
| C18 | C19 | O23 | H1 | 121.5° | 120.0° |
| C19 | C18 | C13 | C3 | 2.7° | 0.2° |
| C19 | C18 | C13 | C17 | 178.0° | 179.9° |
| C19 | C18 | C13 | C14 | 177.0° | 180.0° |
| C19 | C18 | C17 | C28 | 2.7° | 0.1° |
| C19 | C18 | C17 | N16 | 178.9° | 179.9° |
| C18 | C19 | O23 | C24 | 83.3° | 150.0° |
| O23 | C19 | C18 | C13 | 133.6° | 44.6° |
| O23 | C19 | C18 | C17 | 48.4° | 135.4° |
| C19 | O23 | C24 | C25 | 53.7° | 180.0° |
| C19 | O23 | C24 | C26 | 171.8° | 60.0° |
| C19 | O23 | C24 | C27 | 71.6° | 60.0° |
| C3 | C13 | C18 | C14 | 179.7° | 179.8° |
| C3 | C13 | C18 | C17 | 179.3° | 179.8° |
| C3 | C13 | C14 | C32 | 0.3° | 0.2° |
| C3 | C13 | C14 | C15 | 176.2° | 180.0° |
| C13 | C3 | C4 | C5 | 176.5° | 179.9° |
| C13 | C3 | C4 | H11 | 3.5° | 0.0° |
| C4 | C3 | C13 | C18 | 88.4° | 86.5° |
| C4 | C3 | C13 | C14 | 91.9° | 93.3° |
| C3 | C4 | C5 | H11 | 180.0° | 179.9° |
| C3 | C4 | C5 | F12 | 179.9° | 180.0° |
| C37 | C42 | C41 | C40 | 0.2° | 0.5° |
| C37 | C42 | C41 | H42 | 180.0° | 179.7° |
| C42 | C37 | C36 | H37 | 57.4° | 25.7° |
| C42 | C37 | C38 | H38 | 178.7° | 179.7° |
| C37 | C42 | C41 | H41 | 179.8° | 179.7° |
| C34 | C33 | N31 | C32 | 162.6° | 170.0° |
| C34 | C33 | N31 | H6 | 120.6° | 120.0° |
| C34 | C33 | N31 | H7 | 120.6° | 120.0° |
| C34 | C33 | N31 | C30 | 69.2° | 67.1° |
| C34 | C33 | H6 | H7 | 118.3° | 120.1° |
| C33 | C34 | C35 | H35 | 1.6° | 145.0° |
| C33 | C34 | C35 | H36 | 139.6° | 0.0° |
| C33 | C34 | C36 | H37 | 148.4° | 145.0° |
| C18 | C13 | C14 | C32 | 179.4° | 179.6° |
| C18 | C13 | C14 | C15 | 4.1° | 0.2° |
| C13 | C18 | C17 | C28 | 179.3° | 179.8° |
| C13 | C18 | C17 | N16 | 3.1° | 0.2° |
| C13 | C18 | C19 | H1 | 11.5° | 164.7° |
| C14 | C13 | C18 | C17 | 1.0° | 0.0° |
| C13 | C14 | C32 | N31 | 167.0° | 162.8° |
| C13 | C14 | C32 | C15 | 176.4° | 179.8° |
| C13 | C14 | C15 | N16 | 3.2° | 0.3° |
| C13 | C14 | C15 | C29 | 179.7° | 179.6° |
| C13 | C14 | C32 | H33 | 72.1° | 42.5° |
| C13 | C14 | C32 | H34 | 46.1° | 76.9° |
| C18 | C17 | C28 | N16 | 176.3° | 180.0° |
| C18 | C17 | N16 | C15 | 4.2° | 0.1° |
| C17 | C18 | C19 | H1 | 170.5° | 15.4° |
| C18 | C17 | C28 | H25 | 176.3° | 84.3° |
| C18 | C17 | C28 | H26 | 56.3° | 155.7° |
| C18 | C17 | C28 | H27 | 63.7° | 35.8° |
| C40 | C41 | C42 | H41 | 180.0° | 179.8° |
| C41 | C40 | C39 | H39 | 178.5° | 180.0° |
| C40 | C41 | C42 | H42 | 179.8° | 179.8° |
| C32 | N31 | C33 | C30 | 128.2° | 122.9° |
| N31 | C32 | C14 | H33 | 120.9° | 120.3° |
| N31 | C32 | C14 | H34 | 120.9° | 120.3° |
| N31 | C32 | C14 | C15 | 16.7° | 17.4° |
| C32 | N31 | C30 | C29 | 53.4° | 71.1° |
| C32 | N31 | C33 | H6 | 76.8° | 70.0° |
| C32 | N31 | C33 | H7 | 42.1° | 50.0° |
| C32 | N31 | C30 | H30 | 174.2° | 48.6° |
| C32 | N31 | C30 | H31 | 67.3° | 169.0° |
| N31 | C32 | H33 | H34 | 117.1° | 119.5° |
| C33 | N31 | C32 | C14 | 169.6° | 175.6° |
| C33 | N31 | C30 | C29 | 179.6° | 165.5° |
| N31 | C33 | C34 | H2 | 54.5° | 29.4° |
| N31 | C33 | H6 | H7 | 118.3° | 120.0° |
| C33 | N31 | C30 | H30 | 59.6° | 74.8° |
| C33 | N31 | C30 | H31 | 58.8° | 45.7° |
| C33 | N31 | C32 | H33 | 48.7° | 64.1° |
| C33 | N31 | C32 | H34 | 69.5° | 55.3° |
| C30 | N31 | C32 | C14 | 41.4° | 52.2° |
| N31 | C30 | C29 | C15 | 38.7° | 50.6° |
| N31 | C30 | C29 | H30 | 120.8° | 119.7° |
| N31 | C30 | C29 | H31 | 120.8° | 119.9° |
| C30 | N31 | C33 | H6 | 51.4° | 52.9° |
| C30 | N31 | C33 | H7 | 170.3° | 172.9° |
| N31 | C30 | C29 | H28 | 159.3° | 170.8° |
| N31 | C30 | C29 | H29 | 81.8° | 69.6° |
| N31 | C30 | H30 | H31 | 117.6° | 120.6° |
| C30 | N31 | C32 | H33 | 79.5° | 172.5° |
| C30 | N31 | C32 | H34 | 162.3° | 68.1° |
| C32 | C14 | C15 | N16 | 179.7° | 179.5° |
| C32 | C14 | C15 | C29 | 3.2° | 0.6° |
| C14 | C32 | H33 | H34 | 117.2° | 119.4° |
| C14 | C15 | N16 | C17 | 1.0° | 0.1° |
| C14 | C15 | N16 | C29 | 177.2° | 179.9° |
| C14 | C15 | C29 | C30 | 13.9° | 17.2° |
| C14 | C15 | C29 | H28 | 134.4° | 137.4° |
| C14 | C15 | C29 | H29 | 106.7° | 102.9° |
| C15 | C14 | C32 | H33 | 104.3° | 137.7° |
| C15 | C14 | C32 | H34 | 137.6° | 102.9° |
| C28 | C17 | N16 | C15 | 179.3° | 179.9° |
| C17 | C28 | H25 | H26 | 120.0° | 120.0° |
| C17 | C28 | H25 | H27 | 120.0° | 120.0° |
| C17 | C28 | H26 | H27 | 120.0° | 120.0° |
| C17 | N16 | C15 | C29 | 176.3° | 179.8° |
| N16 | C17 | C28 | H25 | 0.0° | 95.7° |
| N16 | C17 | C28 | H26 | 120.0° | 24.3° |
| N16 | C17 | C28 | H27 | 120.0° | 144.2° |
| N16 | C15 | C29 | C30 | 169.0° | 162.9° |
| N16 | C15 | C29 | H28 | 48.4° | 42.7° |
| N16 | C15 | C29 | H29 | 70.5° | 77.0° |
| C15 | C29 | C30 | H28 | 120.6° | 120.2° |
| C15 | C29 | C30 | H29 | 120.6° | 120.2° |
| C15 | C29 | H28 | H29 | 118.3° | 119.8° |
| C15 | C29 | C30 | H30 | 159.5° | 69.0° |
| C15 | C29 | C30 | H31 | 82.1° | 170.5° |
| O23 | C24 | C25 | C26 | 114.9° | 120.0° |
| O23 | C24 | C25 | C27 | 127.7° | 120.0° |
| O23 | C24 | C26 | C27 | 120.6° | 119.9° |
| C24 | O23 | C19 | H1 | 38.2° | 30.0° |
| O23 | C24 | C27 | H3 | 180.0° | 180.0° |
| O23 | C24 | C27 | H4 | 60.0° | 60.0° |
| O23 | C24 | C27 | H5 | 60.0° | 60.0° |
| O23 | C24 | C25 | H19 | 180.0° | 60.1° |
| O23 | C24 | C25 | H20 | 60.0° | 60.0° |
| O23 | C24 | C25 | H21 | 60.0° | 180.0° |
| O23 | C24 | C26 | H22 | 180.0° | 60.0° |
| O23 | C24 | C26 | H23 | 60.0° | 60.1° |
| O23 | C24 | C26 | H24 | 60.0° | 180.0° |
| F12 | C5 | C4 | H11 | 0.1° | 0.1° |
| C30 | C29 | H28 | H29 | 118.3° | 119.7° |
| C29 | C30 | H30 | H31 | 117.6° | 120.4° |
| C42 | C41 | C40 | H40 | 179.3° | 179.8° |
| C25 | C24 | C26 | C27 | 118.3° | 120.1° |
| C25 | C24 | C27 | H3 | 52.3° | 60.0° |
| C25 | C24 | C27 | H4 | 172.4° | 59.9° |
| C25 | C24 | C27 | H5 | 67.7° | 180.0° |
| C24 | C25 | H19 | H20 | 120.1° | 120.0° |
| C24 | C25 | H19 | H21 | 120.0° | 120.0° |
| C24 | C25 | H20 | H21 | 120.0° | 120.0° |
| C25 | C24 | C26 | H22 | 58.9° | 180.0° |
| C25 | C24 | C26 | H23 | 61.1° | 59.9° |
| C25 | C24 | C26 | H24 | 178.9° | 60.0° |
| C26 | C24 | C27 | H3 | 65.9° | 60.1° |
| C26 | C24 | C27 | H4 | 54.1° | 180.0° |
| C26 | C24 | C27 | H5 | 174.1° | 59.9° |
| C26 | C24 | C25 | H19 | 65.1° | 59.9° |
| C26 | C24 | C25 | H20 | 174.9° | 180.0° |
| C26 | C24 | C25 | H21 | 54.9° | 60.0° |
| C24 | C26 | H22 | H23 | 120.0° | 120.1° |
| C24 | C26 | H22 | H24 | 120.0° | 120.0° |
| C24 | C26 | H23 | H24 | 120.0° | 119.9° |
| C24 | C27 | H3 | H4 | 120.0° | 120.0° |
| C24 | C27 | H3 | H5 | 120.0° | 120.0° |
| C24 | C27 | H4 | H5 | 120.0° | 120.1° |
| C27 | C24 | C25 | H19 | 52.3° | 180.0° |
| C27 | C24 | C25 | H20 | 67.7° | 60.0° |
| C27 | C24 | C25 | H21 | 172.4° | 60.0° |
| C27 | C24 | C26 | H22 | 59.4° | 59.9° |
| C27 | C24 | C26 | H23 | 179.4° | 180.0° |
| C27 | C24 | C26 | H24 | 60.6° | 60.1° |
| H2 | C34 | C33 | H6 | 66.1° | 90.6° |
| H2 | C34 | C33 | H7 | 175.1° | 149.4° |
| H2 | C34 | C35 | H35 | 144.1° | 0.0° |
| H2 | C34 | C35 | H36 | 3.0° | 145.0° |
| H2 | C34 | C36 | H37 | 0.7° | 0.0° |
| H3 | C27 | H4 | H5 | 120.0° | 120.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H12 | C8 | C9 | H14 | 165.7° | 47.9° |
| H12 | C8 | C9 | H15 | 45.7° | 168.6° |
| H13 | C8 | C9 | H14 | 46.2° | 72.0° |
| H13 | C8 | C9 | H15 | 73.9° | 48.7° |
| H14 | C9 | C10 | H16 | 60.0° | 64.7° |
| H14 | C9 | C10 | H17 | 179.8° | 55.9° |
| H15 | C9 | C10 | H16 | 60.1° | 174.7° |
| H15 | C9 | C10 | H17 | 60.1° | 64.8° |
| H19 | C25 | H20 | H21 | 120.0° | 120.0° |
| H22 | C26 | H23 | H24 | 120.0° | 120.0° |
| H25 | C28 | H26 | H27 | 120.0° | 120.0° |
| H28 | C29 | C30 | H30 | 79.9° | 51.2° |
| H28 | C29 | C30 | H31 | 38.5° | 69.3° |
| H29 | C29 | C30 | H30 | 38.9° | 170.8° |
| H29 | C29 | C30 | H31 | 157.4° | 50.3° |
| H35 | C35 | C36 | H37 | 144.7° | 0.0° |
| H36 | C35 | C36 | H37 | 3.6° | 145.0° |
| H38 | C38 | C39 | H39 | 1.8° | 0.0° |
| H39 | C39 | C40 | H40 | 1.5° | 0.0° |
| H40 | C40 | C41 | H41 | 0.7° | 0.0° |
| H41 | C41 | C42 | H42 | 0.2° | 0.0° |
