3M6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.50Å | |
| O46 | C44 | doub | 1.21Å | 1.27Å | |
| C02 | C44 | sing | 1.51Å | 1.51Å | |
| C02 | N03 | sing | 1.47Å | 1.44Å | |
| C44 | O45 | sing | 1.34Å | 1.27Å | |
| C10 | N09 | sing | 1.46Å | 1.45Å | |
| C08 | N09 | sing | 1.46Å | 1.45Å | |
| C08 | C07 | sing | 1.53Å | 1.52Å | |
| N09 | C11 | sing | 1.35Å | 1.47Å | |
| N03 | C04 | sing | 1.47Å | 1.45Å | |
| N03 | C42 | sing | 1.35Å | 1.45Å | |
| C05 | C07 | sing | 1.53Å | 1.54Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C05 | C06 | sing | 1.53Å | 1.51Å | |
| O43 | C42 | doub | 1.22Å | 1.20Å | |
| C07 | O24 | sing | 1.43Å | 1.44Å | |
| C42 | C41 | sing | 1.47Å | 1.55Å | |
| C11 | N13 | sing | 1.35Å | 1.45Å | |
| C11 | O12 | doub | 1.22Å | 1.21Å | |
| N13 | C14 | sing | 1.40Å | 1.47Å | |
| O24 | C25 | sing | 1.36Å | 1.45Å | |
| C41 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C41 | C40 | sing | 1.40Å | 1.42Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C40 | C39 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | N27 | sing | 1.40Å | 1.47Å | |
| C26 | C38 | doub | 1.39Å | 1.39Å | Aromatic |
| C36 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | C34 | sing | 1.39Å | 1.40Å | Aromatic |
| N27 | S28 | sing | 1.66Å | 1.68Å | |
| C37 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C39 | C38 | sing | 1.39Å | 1.41Å | Aromatic |
| F35 | C34 | sing | 1.35Å | 1.33Å | |
| C34 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.54Å | |
| C31 | S28 | sing | 1.76Å | 1.81Å | |
| C31 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| S28 | O30 | doub | 1.42Å | 1.43Å | |
| S28 | O29 | doub | 1.42Å | 1.46Å | |
| C33 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| F21 | C20 | sing | 1.40Å | 1.34Å | |
| C20 | F23 | sing | 1.40Å | 1.35Å | |
| C20 | F22 | sing | 1.40Å | 1.35Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| N13 | H19 | sing | 0.97Å | 1.00Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| N27 | H22 | sing | 0.97Å | 1.00Å | |
| C32 | H23 | sing | 1.08Å | 1.08Å | |
| C33 | H24 | sing | 1.08Å | 1.08Å | |
| C36 | H25 | sing | 1.08Å | 1.08Å | |
| C37 | H26 | sing | 1.08Å | 1.08Å | |
| C38 | H27 | sing | 1.08Å | 1.08Å | |
| C39 | H28 | sing | 1.08Å | 1.08Å | |
| C40 | H29 | sing | 1.08Å | 1.08Å | |
| O45 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C44 | 110.4° | 109.5° |
| C01 | C02 | N03 | 110.2° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.4° | 109.5° |
| C01 | C02 | H6 | 108.4° | 109.5° |
| O46 | C44 | C02 | 119.8° | 120.0° |
| O46 | C44 | O45 | 120.2° | 120.0° |
| C44 | C02 | N03 | 110.5° | 109.4° |
| C02 | C44 | O45 | 120.0° | 120.0° |
| C44 | C02 | H6 | 108.2° | 109.5° |
| C02 | N03 | C04 | 117.8° | 120.5° |
| C02 | N03 | C42 | 121.3° | 120.5° |
| N03 | C02 | H6 | 109.2° | 109.4° |
| C44 | O45 | H30 | 109.5° | 117.0° |
| C10 | N09 | C08 | 120.2° | 120.0° |
| C10 | N09 | C11 | 119.1° | 120.0° |
| N09 | C10 | H16 | 109.5° | 109.5° |
| N09 | C10 | H17 | 109.5° | 109.5° |
| N09 | C10 | H18 | 109.5° | 109.4° |
| N09 | C08 | C07 | 110.6° | 109.5° |
| C08 | N09 | C11 | 120.8° | 120.0° |
| N09 | C08 | H14 | 109.2° | 109.5° |
| N09 | C08 | H15 | 109.2° | 109.5° |
| C08 | C07 | C05 | 108.8° | 109.4° |
| C08 | C07 | O24 | 108.8° | 109.4° |
| C08 | C07 | H13 | 108.8° | 109.2° |
| C07 | C08 | H14 | 109.2° | 109.4° |
| C07 | C08 | H15 | 109.2° | 109.5° |
| N09 | C11 | N13 | 117.3° | 120.0° |
| N09 | C11 | O12 | 119.9° | 120.0° |
| C04 | N03 | C42 | 120.9° | 119.0° |
| N03 | C04 | C05 | 110.5° | 109.2° |
| N03 | C04 | H7 | 109.2° | 109.5° |
| N03 | C04 | H8 | 109.2° | 109.5° |
| N03 | C42 | O43 | 120.8° | 119.3° |
| N03 | C42 | C41 | 123.8° | 121.4° |
| C07 | C05 | C04 | 111.8° | 110.1° |
| C07 | C05 | C06 | 109.6° | 109.4° |
| C05 | C07 | O24 | 111.8° | 110.2° |
| C07 | C05 | H9 | 108.7° | 109.4° |
| C05 | C07 | H13 | 108.6° | 109.3° |
| C04 | C05 | C06 | 109.0° | 109.4° |
| C05 | C04 | H7 | 109.2° | 109.5° |
| C05 | C04 | H8 | 109.2° | 109.6° |
| C04 | C05 | H9 | 108.7° | 109.3° |
| C06 | C05 | H9 | 109.0° | 109.3° |
| C05 | C06 | H10 | 109.5° | 109.5° |
| C05 | C06 | H11 | 109.5° | 109.5° |
| C05 | C06 | H12 | 109.5° | 109.5° |
| O43 | C42 | C41 | 115.4° | 119.3° |
| C07 | O24 | C25 | 124.5° | 116.6° |
| O24 | C07 | H13 | 110.0° | 109.3° |
| C42 | C41 | C25 | 127.6° | 121.0° |
| C42 | C41 | C40 | 113.2° | 119.8° |
| N13 | C11 | O12 | 122.8° | 120.0° |
| C11 | N13 | C14 | 126.4° | 120.0° |
| C11 | N13 | H19 | 116.8° | 120.0° |
| N13 | C14 | C15 | 117.1° | 120.0° |
| N13 | C14 | C19 | 123.2° | 120.1° |
| C14 | N13 | H19 | 116.8° | 120.0° |
| O24 | C25 | C41 | 129.6° | 119.4° |
| O24 | C25 | C26 | 111.9° | 120.5° |
| C25 | C41 | C40 | 119.2° | 119.2° |
| C41 | C25 | C26 | 118.5° | 120.1° |
| C41 | C40 | C39 | 121.6° | 120.1° |
| C41 | C40 | H29 | 119.2° | 120.0° |
| C25 | C26 | N27 | 118.2° | 120.1° |
| C25 | C26 | C38 | 121.9° | 119.8° |
| C14 | C15 | C16 | 120.5° | 119.9° |
| C15 | C14 | C19 | 119.6° | 119.9° |
| C14 | C15 | H1 | 119.8° | 120.1° |
| C15 | C16 | C17 | 119.9° | 120.1° |
| C16 | C15 | H1 | 119.8° | 120.0° |
| C15 | C16 | H2 | 120.0° | 120.0° |
| C14 | C19 | C18 | 120.1° | 119.9° |
| C14 | C19 | H21 | 119.9° | 120.0° |
| C40 | C39 | C38 | 119.4° | 120.5° |
| C40 | C39 | H28 | 120.3° | 119.8° |
| C39 | C40 | H29 | 119.2° | 119.9° |
| C16 | C17 | C18 | 120.3° | 120.2° |
| C16 | C17 | C20 | 118.3° | 119.9° |
| C17 | C16 | H2 | 120.0° | 120.0° |
| C19 | C18 | C17 | 119.6° | 120.1° |
| C19 | C18 | H20 | 120.2° | 119.9° |
| C18 | C19 | H21 | 120.0° | 120.1° |
| N27 | C26 | C38 | 119.9° | 120.1° |
| C26 | N27 | S28 | 119.9° | 120.0° |
| C26 | N27 | H22 | 106.8° | 120.0° |
| C26 | C38 | C39 | 119.4° | 120.2° |
| C26 | C38 | H27 | 120.3° | 119.9° |
| C37 | C36 | C34 | 119.8° | 120.0° |
| C36 | C37 | C31 | 119.4° | 120.0° |
| C37 | C36 | H25 | 120.1° | 120.0° |
| C36 | C37 | H26 | 120.3° | 120.0° |
| C36 | C34 | F35 | 119.7° | 120.0° |
| C36 | C34 | C33 | 120.7° | 119.9° |
| C34 | C36 | H25 | 120.1° | 120.0° |
| N27 | S28 | C31 | 106.5° | 107.2° |
| N27 | S28 | O30 | 110.6° | 106.4° |
| N27 | S28 | O29 | 112.9° | 106.4° |
| S28 | N27 | H22 | 106.8° | 120.0° |
| C37 | C31 | S28 | 119.8° | 119.9° |
| C37 | C31 | C32 | 120.9° | 120.1° |
| C31 | C37 | H26 | 120.3° | 120.0° |
| C39 | C38 | H27 | 120.3° | 119.9° |
| C38 | C39 | H28 | 120.3° | 119.7° |
| F35 | C34 | C33 | 119.6° | 120.1° |
| C34 | C33 | C32 | 119.7° | 120.0° |
| C34 | C33 | H24 | 120.2° | 120.0° |
| C18 | C17 | C20 | 121.3° | 119.9° |
| C17 | C18 | H20 | 120.2° | 120.0° |
| C17 | C20 | F21 | 108.9° | 109.4° |
| C17 | C20 | F23 | 108.4° | 109.5° |
| C17 | C20 | F22 | 110.5° | 109.5° |
| S28 | C31 | C32 | 119.3° | 120.0° |
| C31 | S28 | O30 | 112.4° | 106.4° |
| C31 | S28 | O29 | 109.8° | 106.4° |
| C31 | C32 | C33 | 119.5° | 120.1° |
| C31 | C32 | H23 | 120.2° | 120.0° |
| O30 | S28 | O29 | 104.8° | 123.2° |
| C33 | C32 | H23 | 120.3° | 119.9° |
| C32 | C33 | H24 | 120.1° | 120.0° |
| F21 | C20 | F23 | 109.4° | 109.5° |
| F21 | C20 | F22 | 110.5° | 109.5° |
| F23 | C20 | F22 | 109.0° | 109.5° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H10 | C06 | H11 | 109.5° | 109.4° |
| H10 | C06 | H12 | 109.4° | 109.5° |
| H11 | C06 | H12 | 109.5° | 109.4° |
| H14 | C08 | H15 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.4° | 109.5° |
| H16 | C10 | H18 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C44 | O46 | 4.8° | 100.0° |
| C01 | C02 | C44 | N03 | 122.1° | 120.0° |
| C01 | C02 | C44 | H6 | 118.4° | 120.1° |
| C01 | C02 | N03 | H6 | 118.9° | 120.0° |
| C01 | C02 | C44 | O45 | 176.0° | 80.0° |
| C01 | C02 | N03 | C04 | 110.1° | 120.0° |
| C01 | C02 | N03 | C42 | 69.1° | 60.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| O46 | C44 | C02 | O45 | 179.3° | 179.9° |
| O46 | C44 | C02 | N03 | 117.3° | 20.0° |
| O46 | C44 | C02 | H6 | 123.2° | 140.0° |
| O46 | C44 | O45 | H30 | 0.0° | 0.0° |
| C44 | C02 | N03 | H6 | 118.9° | 120.0° |
| C44 | C02 | N03 | C04 | 127.7° | 120.0° |
| C44 | C02 | N03 | C42 | 53.1° | 60.0° |
| C44 | C02 | C01 | H3 | 180.0° | 60.0° |
| C44 | C02 | C01 | H4 | 60.0° | 180.0° |
| C44 | C02 | C01 | H5 | 60.0° | 60.0° |
| C02 | C44 | O45 | H30 | 179.3° | 180.0° |
| N03 | C02 | C44 | O45 | 61.9° | 160.0° |
| C02 | N03 | C04 | C42 | 179.2° | 179.9° |
| C02 | N03 | C04 | C05 | 87.3° | 78.3° |
| C02 | N03 | C42 | O43 | 0.4° | 4.2° |
| C02 | N03 | C42 | C41 | 179.6° | 175.8° |
| N03 | C02 | C01 | H3 | 57.7° | 180.0° |
| N03 | C02 | C01 | H4 | 62.3° | 60.0° |
| N03 | C02 | C01 | H5 | 177.7° | 60.0° |
| C02 | N03 | C04 | H7 | 32.9° | 161.8° |
| C02 | N03 | C04 | H8 | 152.5° | 41.7° |
| O45 | C44 | C02 | H6 | 57.5° | 40.1° |
| C10 | N09 | C08 | C11 | 179.7° | 180.0° |
| C10 | N09 | C08 | C07 | 95.8° | 95.9° |
| C10 | N09 | C11 | N13 | 0.3° | 5.6° |
| C10 | N09 | C11 | O12 | 179.6° | 174.1° |
| C10 | N09 | C08 | H14 | 144.0° | 144.1° |
| C10 | N09 | C08 | H15 | 24.3° | 24.1° |
| N09 | C10 | H16 | H17 | 120.0° | 120.0° |
| N09 | C10 | H16 | H18 | 120.0° | 120.0° |
| N09 | C10 | H17 | H18 | 120.0° | 120.0° |
| N09 | C08 | C07 | H14 | 120.2° | 120.0° |
| N09 | C08 | C07 | H15 | 120.2° | 120.0° |
| N09 | C08 | C07 | C05 | 179.2° | 167.0° |
| N09 | C08 | C07 | O24 | 58.7° | 72.2° |
| C08 | N09 | C11 | N13 | 179.5° | 174.4° |
| C08 | N09 | C11 | O12 | 0.2° | 6.0° |
| N09 | C08 | C07 | H13 | 61.0° | 47.4° |
| N09 | C08 | H14 | H15 | 119.5° | 120.0° |
| C08 | N09 | C10 | H16 | 180.0° | 91.1° |
| C08 | N09 | C10 | H17 | 60.0° | 148.9° |
| C08 | N09 | C10 | H18 | 60.0° | 28.9° |
| C07 | C08 | N09 | C11 | 84.5° | 84.1° |
| C08 | C07 | C05 | O24 | 120.2° | 120.3° |
| C08 | C07 | C05 | H13 | 118.3° | 119.6° |
| C08 | C07 | C05 | C04 | 179.1° | 176.3° |
| C08 | C07 | C05 | C06 | 59.9° | 56.1° |
| C08 | C07 | O24 | H13 | 119.1° | 119.6° |
| C08 | C07 | O24 | C25 | 152.3° | 146.4° |
| C08 | C07 | C05 | H9 | 59.1° | 63.5° |
| C07 | C08 | H14 | H15 | 119.4° | 120.0° |
| N09 | C11 | N13 | O12 | 179.3° | 179.7° |
| N09 | C11 | N13 | C14 | 178.3° | 179.3° |
| C11 | N09 | C08 | H14 | 35.7° | 35.9° |
| C11 | N09 | C08 | H15 | 155.4° | 156.0° |
| C11 | N09 | C10 | H16 | 0.3° | 88.9° |
| C11 | N09 | C10 | H17 | 120.3° | 31.1° |
| C11 | N09 | C10 | H18 | 119.7° | 151.1° |
| N09 | C11 | N13 | H19 | 1.7° | 0.7° |
| N03 | C04 | C05 | C07 | 54.2° | 93.3° |
| N03 | C04 | C05 | H7 | 120.2° | 119.9° |
| N03 | C04 | C05 | H8 | 120.2° | 119.9° |
| N03 | C04 | C05 | C06 | 175.5° | 26.9° |
| C04 | N03 | C42 | O43 | 179.6° | 175.8° |
| C04 | N03 | C42 | C41 | 0.4° | 4.3° |
| C04 | N03 | C02 | H6 | 8.8° | 0.1° |
| N03 | C04 | H7 | H8 | 119.5° | 120.1° |
| N03 | C04 | C05 | H9 | 65.8° | 146.6° |
| C42 | N03 | C04 | C05 | 91.9° | 101.7° |
| N03 | C42 | O43 | C41 | 180.0° | 180.0° |
| N03 | C42 | C41 | C25 | 46.9° | 58.0° |
| N03 | C42 | C41 | C40 | 135.4° | 121.4° |
| C42 | N03 | C02 | H6 | 172.0° | 180.0° |
| C42 | N03 | C04 | H7 | 147.9° | 18.2° |
| C42 | N03 | C04 | H8 | 28.3° | 138.3° |
| C07 | C05 | C04 | C06 | 121.3° | 120.2° |
| C07 | C05 | C04 | H9 | 120.0° | 120.2° |
| C07 | C05 | C06 | H9 | 118.8° | 119.7° |
| C05 | C07 | O24 | H13 | 120.8° | 120.2° |
| C05 | C07 | O24 | C25 | 87.5° | 93.4° |
| C07 | C05 | C04 | H7 | 174.3° | 26.6° |
| C07 | C05 | C04 | H8 | 66.0° | 146.8° |
| C07 | C05 | C06 | H10 | 180.0° | 60.1° |
| C07 | C05 | C06 | H11 | 60.0° | 180.0° |
| C07 | C05 | C06 | H12 | 60.0° | 60.0° |
| C05 | C07 | C08 | H14 | 60.6° | 47.0° |
| C05 | C07 | C08 | H15 | 59.1° | 73.0° |
| C04 | C05 | C06 | H9 | 118.5° | 119.7° |
| C04 | C05 | C07 | O24 | 60.8° | 56.1° |
| C05 | C04 | H7 | H8 | 119.5° | 120.2° |
| C04 | C05 | C06 | H10 | 57.3° | 179.3° |
| C04 | C05 | C06 | H11 | 62.7° | 59.4° |
| C04 | C05 | C06 | H12 | 177.3° | 60.6° |
| C04 | C05 | C07 | H13 | 60.8° | 64.1° |
| C06 | C05 | C07 | O24 | 60.2° | 64.1° |
| C06 | C05 | C04 | H7 | 64.4° | 146.8° |
| C06 | C05 | C04 | H8 | 55.3° | 93.0° |
| C05 | C06 | H10 | H11 | 120.0° | 120.0° |
| C05 | C06 | H10 | H12 | 120.0° | 120.1° |
| C05 | C06 | H11 | H12 | 120.0° | 120.0° |
| C06 | C05 | C07 | H13 | 178.3° | 175.7° |
| O43 | C42 | C41 | C25 | 133.1° | 122.0° |
| O43 | C42 | C41 | C40 | 44.7° | 58.7° |
| C07 | O24 | C25 | C41 | 11.3° | 102.2° |
| C07 | O24 | C25 | C26 | 170.4° | 78.1° |
| O24 | C07 | C05 | H9 | 179.3° | 176.2° |
| O24 | C07 | C08 | H14 | 61.4° | 167.8° |
| O24 | C07 | C08 | H15 | 178.9° | 47.8° |
| C42 | C41 | C25 | O24 | 2.6° | 1.4° |
| C42 | C41 | C25 | C40 | 177.6° | 179.4° |
| C42 | C41 | C25 | C26 | 179.2° | 178.9° |
| C42 | C41 | C40 | C39 | 179.2° | 179.0° |
| C42 | C41 | C40 | H29 | 0.8° | 1.1° |
| C11 | N13 | C14 | H19 | 180.0° | 180.0° |
| C11 | N13 | C14 | C15 | 179.8° | 25.0° |
| C11 | N13 | C14 | C19 | 2.7° | 154.7° |
| O12 | C11 | N13 | C14 | 2.4° | 0.4° |
| O12 | C11 | N13 | H19 | 177.5° | 179.6° |
| N13 | C14 | C15 | C19 | 177.6° | 179.7° |
| N13 | C14 | C15 | C16 | 178.7° | 179.8° |
| N13 | C14 | C19 | C18 | 178.5° | 179.7° |
| N13 | C14 | C15 | H1 | 1.3° | 0.3° |
| N13 | C14 | C19 | H21 | 1.5° | 0.3° |
| O24 | C25 | C41 | C26 | 178.2° | 179.7° |
| O24 | C25 | C41 | C40 | 179.8° | 179.2° |
| O24 | C25 | C26 | N27 | 1.2° | 0.5° |
| O24 | C25 | C26 | C38 | 179.7° | 179.5° |
| C25 | O24 | C07 | H13 | 33.2° | 26.8° |
| C25 | C41 | C40 | C39 | 1.2° | 0.4° |
| C41 | C25 | C26 | N27 | 179.7° | 179.8° |
| C41 | C25 | C26 | C38 | 1.2° | 0.2° |
| C25 | C41 | C40 | H29 | 178.8° | 179.6° |
| C40 | C41 | C25 | C26 | 1.5° | 0.4° |
| C41 | C40 | C39 | H29 | 180.0° | 180.0° |
| C41 | C40 | C39 | C38 | 0.5° | 0.1° |
| C41 | C40 | C39 | H28 | 179.5° | 179.9° |
| C25 | C26 | N27 | C38 | 179.1° | 180.0° |
| C25 | C26 | N27 | S28 | 120.6° | 120.3° |
| C25 | C26 | C38 | C39 | 0.4° | 0.2° |
| C25 | C26 | N27 | H22 | 117.9° | 59.7° |
| C25 | C26 | C38 | H27 | 179.6° | 179.8° |
| C14 | C15 | C16 | H1 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.5° | 0.1° |
| C15 | C14 | C19 | C18 | 1.1° | 0.0° |
| C14 | C15 | C16 | H2 | 179.4° | 180.0° |
| C15 | C14 | N13 | H19 | 0.2° | 155.0° |
| C15 | C14 | C19 | H21 | 178.9° | 180.0° |
| C16 | C15 | C14 | C19 | 1.1° | 0.0° |
| C15 | C16 | C17 | H2 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C15 | C16 | C17 | C20 | 179.9° | 180.0° |
| C14 | C19 | C18 | H21 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.6° | 0.0° |
| C19 | C14 | C15 | H1 | 178.9° | 179.9° |
| C19 | C14 | N13 | H19 | 177.3° | 25.3° |
| C14 | C19 | C18 | H20 | 179.4° | 179.9° |
| C40 | C39 | C38 | C26 | 0.1° | 0.2° |
| C40 | C39 | C38 | H28 | 180.0° | 180.0° |
| C40 | C39 | C38 | H27 | 179.9° | 179.8° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | C20 | 179.9° | 180.0° |
| C16 | C17 | C20 | F21 | 67.8° | 150.0° |
| C16 | C17 | C20 | F23 | 51.1° | 90.0° |
| C16 | C17 | C20 | F22 | 170.6° | 30.1° |
| C17 | C16 | C15 | H1 | 179.5° | 180.0° |
| C16 | C17 | C18 | H20 | 180.0° | 180.0° |
| C19 | C18 | C17 | H20 | 180.0° | 180.0° |
| C19 | C18 | C17 | C20 | 179.9° | 180.0° |
| C26 | N27 | S28 | H22 | 121.5° | 180.0° |
| N27 | C26 | C38 | C39 | 179.5° | 179.9° |
| C26 | N27 | S28 | C31 | 53.1° | 59.5° |
| C26 | N27 | S28 | O30 | 175.5° | 54.1° |
| C26 | N27 | S28 | O29 | 67.5° | 173.0° |
| N27 | C26 | C38 | H27 | 0.5° | 0.2° |
| C38 | C26 | N27 | S28 | 60.2° | 59.7° |
| C26 | C38 | C39 | H27 | 180.0° | 180.0° |
| C38 | C26 | N27 | H22 | 61.3° | 120.3° |
| C26 | C38 | C39 | H28 | 179.9° | 179.8° |
| C37 | C36 | C34 | H25 | 180.0° | 179.5° |
| C36 | C37 | C31 | H26 | 180.0° | 179.5° |
| C37 | C36 | C34 | F35 | 179.8° | 179.7° |
| C37 | C36 | C34 | C33 | 0.3° | 0.2° |
| C36 | C37 | C31 | S28 | 179.3° | 179.7° |
| C36 | C37 | C31 | C32 | 0.6° | 0.5° |
| C34 | C36 | C37 | C31 | 0.2° | 0.5° |
| C36 | C34 | F35 | C33 | 179.5° | 179.9° |
| C36 | C34 | C33 | C32 | 0.3° | 0.0° |
| C36 | C34 | C33 | H24 | 179.7° | 179.9° |
| C34 | C36 | C37 | H26 | 179.8° | 180.0° |
| N27 | S28 | C31 | C37 | 78.9° | 94.5° |
| N27 | S28 | C31 | O30 | 121.2° | 113.5° |
| N27 | S28 | C31 | O29 | 122.5° | 113.6° |
| N27 | S28 | C31 | C32 | 99.8° | 85.7° |
| N27 | S28 | O30 | O29 | 121.9° | 123.0° |
| C37 | C31 | S28 | C32 | 178.7° | 179.8° |
| C37 | C31 | S28 | O30 | 42.3° | 19.0° |
| C37 | C31 | S28 | O29 | 158.6° | 151.9° |
| C37 | C31 | C32 | C33 | 0.7° | 0.3° |
| C37 | C31 | C32 | H23 | 179.3° | 179.7° |
| C31 | C37 | C36 | H25 | 179.8° | 180.0° |
| C38 | C39 | C40 | H29 | 179.5° | 179.9° |
| F35 | C34 | C33 | C32 | 179.8° | 180.0° |
| F35 | C34 | C33 | H24 | 0.2° | 0.1° |
| F35 | C34 | C36 | H25 | 0.2° | 0.2° |
| C34 | C33 | C32 | C31 | 0.2° | 0.0° |
| C34 | C33 | C32 | H24 | 180.0° | 179.9° |
| C34 | C33 | C32 | H23 | 179.8° | 180.0° |
| C33 | C34 | C36 | H25 | 179.7° | 179.7° |
| C18 | C17 | C20 | F21 | 112.2° | 30.0° |
| C18 | C17 | C20 | F23 | 128.8° | 90.0° |
| C18 | C17 | C20 | F22 | 9.4° | 150.0° |
| C18 | C17 | C16 | H2 | 180.0° | 180.0° |
| C17 | C18 | C19 | H21 | 179.4° | 180.0° |
| C17 | C20 | F21 | F23 | 118.4° | 120.0° |
| C17 | C20 | F21 | F22 | 121.6° | 120.0° |
| C17 | C20 | F23 | F22 | 120.3° | 120.0° |
| C20 | C17 | C16 | H2 | 0.1° | 0.1° |
| C20 | C17 | C18 | H20 | 0.1° | 0.1° |
| C31 | S28 | O30 | O29 | 119.2° | 122.9° |
| S28 | C31 | C32 | C33 | 179.3° | 180.0° |
| C31 | S28 | N27 | H22 | 174.6° | 120.5° |
| S28 | C31 | C32 | H23 | 0.6° | 0.0° |
| S28 | C31 | C37 | H26 | 0.7° | 0.2° |
| C32 | C31 | S28 | O30 | 139.0° | 160.8° |
| C32 | C31 | S28 | O29 | 22.7° | 27.9° |
| C31 | C32 | C33 | H23 | 180.0° | 180.0° |
| C31 | C32 | C33 | H24 | 179.8° | 179.9° |
| C32 | C31 | C37 | H26 | 179.4° | 180.0° |
| O30 | S28 | N27 | H22 | 63.1° | 125.9° |
| O29 | S28 | N27 | H22 | 54.0° | 7.0° |
| F21 | C20 | F23 | F22 | 121.0° | 120.0° |
| H1 | C15 | C16 | H2 | 0.6° | 0.1° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | C02 | H6 | 61.7° | 60.0° |
| H4 | C01 | C02 | H6 | 178.3° | 60.0° |
| H5 | C01 | C02 | H6 | 58.3° | 180.0° |
| H7 | C04 | C05 | H9 | 54.3° | 93.5° |
| H8 | C04 | C05 | H9 | 174.0° | 26.6° |
| H9 | C05 | C06 | H10 | 61.1° | 59.7° |
| H9 | C05 | C06 | H11 | 178.8° | 60.3° |
| H9 | C05 | C06 | H12 | 58.8° | 179.8° |
| H9 | C05 | C07 | H13 | 59.2° | 56.1° |
| H10 | C06 | H11 | H12 | 119.9° | 120.0° |
| H13 | C07 | C08 | H14 | 178.8° | 72.7° |
| H13 | C07 | C08 | H15 | 59.1° | 167.4° |
| H16 | C10 | H17 | H18 | 120.0° | 120.0° |
| H20 | C18 | C19 | H21 | 0.6° | 0.0° |
| H23 | C32 | C33 | H24 | 0.2° | 0.1° |
| H25 | C36 | C37 | H26 | 0.2° | 0.5° |
| H27 | C38 | C39 | H28 | 0.1° | 0.2° |
| H28 | C39 | C40 | H29 | 0.5° | 0.1° |
