5E7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C45 | C44 | doub | 1.38Å | 1.39Å | Aromatic |
| C45 | C46 | sing | 1.38Å | 1.39Å | Aromatic |
| C44 | C43 | sing | 1.38Å | 1.40Å | Aromatic |
| C46 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| C43 | C42 | doub | 1.38Å | 1.40Å | Aromatic |
| C47 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| C42 | C40 | sing | 1.51Å | 1.54Å | |
| C40 | C41 | sing | 1.53Å | 1.54Å | |
| C40 | N39 | sing | 1.46Å | 1.48Å | |
| N23 | C24 | sing | 1.47Å | 1.49Å | |
| N23 | C22 | sing | 1.47Å | 1.49Å | |
| O21 | C20 | sing | 1.43Å | 1.39Å | |
| N39 | C38 | sing | 1.35Å | 1.40Å | |
| C20 | C22 | sing | 1.53Å | 1.56Å | |
| C20 | C12 | sing | 1.53Å | 1.59Å | |
| C24 | C25 | sing | 1.53Å | 1.56Å | |
| C24 | C28 | sing | 1.51Å | 1.60Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| O06 | S03 | doub | 1.42Å | 1.41Å | |
| C13 | C12 | sing | 1.53Å | 1.56Å | |
| C13 | C14 | sing | 1.51Å | 1.55Å | |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | O26 | sing | 1.43Å | 1.41Å | |
| C38 | O48 | doub | 1.22Å | 1.24Å | |
| C38 | C37 | sing | 1.48Å | 1.53Å | |
| C12 | N11 | sing | 1.46Å | 1.48Å | |
| N11 | C10 | sing | 1.35Å | 1.39Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C37 | C36 | doub | 1.39Å | 1.40Å | Aromatic |
| C37 | C49 | sing | 1.40Å | 1.40Å | Aromatic |
| C36 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C32 | C31 | sing | 1.53Å | 1.54Å | |
| N29 | C28 | sing | 1.35Å | 1.40Å | |
| N29 | C30 | sing | 1.46Å | 1.48Å | |
| C28 | O34 | doub | 1.21Å | 1.24Å | |
| C49 | C07 | doub | 1.39Å | 1.42Å | Aromatic |
| S03 | O04 | doub | 1.42Å | 1.41Å | |
| S03 | N02 | sing | 1.66Å | 1.71Å | |
| S03 | C05 | sing | 1.81Å | 1.77Å | |
| C09 | C10 | sing | 1.48Å | 1.51Å | |
| C09 | C08 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | O35 | doub | 1.22Å | 1.25Å | |
| C07 | C08 | sing | 1.39Å | 1.42Å | Aromatic |
| C07 | N02 | sing | 1.40Å | 1.46Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.53Å | 1.56Å | |
| C31 | C33 | sing | 1.53Å | 1.53Å | |
| N02 | C01 | sing | 1.47Å | 1.48Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| N11 | H8 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| O21 | H18 | sing | 0.97Å | 0.95Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| N23 | H21 | sing | 1.01Å | 1.00Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| O26 | H25 | sing | 0.97Å | 0.95Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H28 | sing | 1.09Å | 1.10Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| C32 | H31 | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H34 | sing | 1.09Å | 1.10Å | |
| C33 | H35 | sing | 1.09Å | 1.10Å | |
| C33 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H37 | sing | 1.08Å | 1.08Å | |
| N39 | H38 | sing | 0.97Å | 1.00Å | |
| C40 | H39 | sing | 1.09Å | 1.10Å | |
| C41 | H40 | sing | 1.09Å | 1.10Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H42 | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C49 | H48 | sing | 1.08Å | 1.08Å | |
| N29 | H22 | sing | 0.97Å | 1.00Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C44 | C45 | C46 | 119.0° | 120.0° |
| C45 | C44 | C43 | 120.3° | 119.9° |
| C45 | C44 | H44 | 119.8° | 120.0° |
| C44 | C45 | H45 | 120.5° | 119.9° |
| C45 | C46 | C47 | 120.1° | 120.0° |
| C46 | C45 | H45 | 120.5° | 120.0° |
| C45 | C46 | H46 | 119.9° | 120.0° |
| C44 | C43 | C42 | 121.6° | 120.0° |
| C44 | C43 | H43 | 119.2° | 120.0° |
| C43 | C44 | H44 | 119.8° | 120.0° |
| C46 | C47 | C42 | 122.5° | 120.0° |
| C47 | C46 | H46 | 120.0° | 120.0° |
| C46 | C47 | H47 | 118.7° | 120.0° |
| C43 | C42 | C47 | 116.5° | 120.0° |
| C43 | C42 | C40 | 120.2° | 120.0° |
| C42 | C43 | H43 | 119.2° | 120.0° |
| C47 | C42 | C40 | 123.3° | 120.0° |
| C42 | C47 | H47 | 118.7° | 120.0° |
| C42 | C40 | C41 | 108.3° | 109.4° |
| C42 | C40 | N39 | 110.6° | 109.5° |
| C42 | C40 | H39 | 109.4° | 109.5° |
| C41 | C40 | N39 | 108.8° | 109.5° |
| C41 | C40 | H39 | 109.4° | 109.5° |
| C40 | C41 | H40 | 109.5° | 109.5° |
| C40 | C41 | H41 | 109.5° | 109.5° |
| C40 | C41 | H42 | 109.5° | 109.5° |
| C40 | N39 | C38 | 132.9° | 119.9° |
| C40 | N39 | H38 | 113.5° | 120.1° |
| N39 | C40 | H39 | 110.3° | 109.5° |
| C24 | N23 | C22 | 113.6° | 111.0° |
| N23 | C24 | C25 | 108.6° | 109.5° |
| N23 | C24 | C28 | 117.2° | 109.5° |
| C24 | N23 | H21 | 108.5° | 111.0° |
| N23 | C24 | H23 | 107.1° | 109.5° |
| N23 | C22 | C20 | 115.2° | 109.5° |
| N23 | C22 | H19 | 108.0° | 109.4° |
| N23 | C22 | H20 | 108.0° | 109.5° |
| C22 | N23 | H21 | 108.4° | 111.0° |
| O21 | C20 | C22 | 107.8° | 109.5° |
| O21 | C20 | C12 | 108.1° | 109.5° |
| O21 | C20 | H17 | 112.5° | 109.5° |
| C20 | O21 | H18 | 109.5° | 114.0° |
| N39 | C38 | O48 | 117.7° | 120.0° |
| N39 | C38 | C37 | 121.4° | 120.0° |
| C38 | N39 | H38 | 113.5° | 120.0° |
| C22 | C20 | C12 | 108.7° | 109.5° |
| C22 | C20 | H17 | 110.0° | 109.5° |
| C20 | C22 | H19 | 108.0° | 109.4° |
| C20 | C22 | H20 | 108.0° | 109.5° |
| C20 | C12 | C13 | 112.8° | 109.5° |
| C20 | C12 | N11 | 108.4° | 109.5° |
| C20 | C12 | H9 | 107.1° | 109.5° |
| C12 | C20 | H17 | 109.6° | 109.5° |
| C25 | C24 | C28 | 111.3° | 109.5° |
| C24 | C25 | C27 | 111.9° | 109.4° |
| C24 | C25 | O26 | 108.0° | 109.5° |
| C25 | C24 | H23 | 106.2° | 109.5° |
| C24 | C25 | H24 | 107.9° | 109.5° |
| C24 | C28 | N29 | 123.0° | 120.0° |
| C24 | C28 | O34 | 118.9° | 120.0° |
| C28 | C24 | H23 | 105.8° | 109.4° |
| C16 | C15 | C14 | 122.2° | 120.0° |
| C15 | C16 | C17 | 120.6° | 120.0° |
| C16 | C15 | H12 | 118.9° | 120.0° |
| C15 | C16 | H13 | 119.7° | 120.0° |
| C15 | C14 | C13 | 124.9° | 120.0° |
| C15 | C14 | C19 | 114.7° | 120.0° |
| C14 | C15 | H12 | 118.9° | 120.0° |
| O06 | S03 | O04 | 114.3° | 121.0° |
| O06 | S03 | N02 | 110.0° | 104.3° |
| O06 | S03 | C05 | 108.2° | 110.5° |
| C12 | C13 | C14 | 114.6° | 109.5° |
| C13 | C12 | N11 | 112.7° | 109.4° |
| C13 | C12 | H9 | 107.3° | 109.4° |
| C12 | C13 | H10 | 108.2° | 109.4° |
| C12 | C13 | H11 | 108.1° | 109.5° |
| C13 | C14 | C19 | 120.4° | 120.0° |
| C14 | C13 | H10 | 108.2° | 109.5° |
| C14 | C13 | H11 | 108.2° | 109.5° |
| C27 | C25 | O26 | 110.5° | 109.5° |
| C27 | C25 | H24 | 108.4° | 109.5° |
| C25 | C27 | H26 | 109.5° | 109.5° |
| C25 | C27 | H27 | 109.4° | 109.4° |
| C25 | C27 | H28 | 109.5° | 109.5° |
| O26 | C25 | H24 | 110.1° | 109.5° |
| C25 | O26 | H25 | 109.5° | 114.0° |
| O48 | C38 | C37 | 120.9° | 120.0° |
| C38 | C37 | C36 | 120.3° | 120.0° |
| C38 | C37 | C49 | 124.2° | 120.0° |
| C12 | N11 | C10 | 131.6° | 120.0° |
| C12 | N11 | H8 | 114.2° | 120.0° |
| N11 | C12 | H9 | 108.3° | 109.5° |
| N11 | C10 | C09 | 122.1° | 120.0° |
| N11 | C10 | O35 | 117.3° | 119.9° |
| C10 | N11 | H8 | 114.2° | 120.0° |
| C16 | C17 | C18 | 119.0° | 120.0° |
| C17 | C16 | H13 | 119.7° | 120.0° |
| C16 | C17 | H14 | 120.5° | 120.0° |
| C14 | C19 | C18 | 124.2° | 120.0° |
| C14 | C19 | H16 | 117.9° | 120.1° |
| C36 | C37 | C49 | 115.5° | 119.9° |
| C37 | C36 | C09 | 125.2° | 119.9° |
| C37 | C36 | H37 | 117.4° | 120.1° |
| C37 | C49 | C07 | 123.2° | 120.0° |
| C37 | C49 | H48 | 118.4° | 120.0° |
| C36 | C09 | C10 | 118.3° | 120.1° |
| C36 | C09 | C08 | 116.8° | 119.9° |
| C09 | C36 | H37 | 117.4° | 120.1° |
| C32 | C31 | C30 | 111.8° | 109.5° |
| C32 | C31 | C33 | 109.2° | 109.5° |
| C32 | C31 | H30 | 108.2° | 109.5° |
| C31 | C32 | H31 | 109.5° | 109.5° |
| C31 | C32 | H32 | 109.5° | 109.5° |
| C31 | C32 | H33 | 109.5° | 109.5° |
| C28 | N29 | C30 | 125.3° | 120.0° |
| N29 | C28 | O34 | 118.1° | 120.0° |
| C28 | N29 | H22 | 117.3° | 120.0° |
| N29 | C30 | C31 | 115.1° | 109.5° |
| N29 | C30 | H29 | 108.0° | 109.5° |
| C30 | N29 | H22 | 117.4° | 120.0° |
| N29 | C30 | H49 | 108.0° | 109.5° |
| C49 | C07 | C08 | 117.3° | 120.1° |
| C49 | C07 | N02 | 120.6° | 119.9° |
| C07 | C49 | H48 | 118.4° | 120.0° |
| O04 | S03 | N02 | 107.0° | 104.3° |
| O04 | S03 | C05 | 109.7° | 110.5° |
| N02 | S03 | C05 | 107.5° | 104.5° |
| S03 | N02 | C07 | 121.4° | 120.0° |
| S03 | N02 | C01 | 117.8° | 120.0° |
| S03 | C05 | H4 | 109.5° | 109.4° |
| S03 | C05 | H5 | 109.5° | 109.5° |
| S03 | C05 | H6 | 109.5° | 109.5° |
| C10 | C09 | C08 | 124.9° | 120.0° |
| C09 | C10 | O35 | 120.6° | 120.1° |
| C09 | C08 | C07 | 122.0° | 120.1° |
| C09 | C08 | H7 | 119.0° | 120.0° |
| C08 | C07 | N02 | 122.1° | 119.9° |
| C07 | C08 | H7 | 119.0° | 120.0° |
| C07 | N02 | C01 | 120.7° | 120.0° |
| C17 | C18 | C19 | 119.3° | 120.0° |
| C18 | C17 | H14 | 120.5° | 120.0° |
| C17 | C18 | H15 | 120.3° | 120.1° |
| C19 | C18 | H15 | 120.3° | 120.0° |
| C18 | C19 | H16 | 117.9° | 120.0° |
| C30 | C31 | C33 | 111.3° | 109.5° |
| C31 | C30 | H29 | 108.1° | 109.5° |
| C30 | C31 | H30 | 107.9° | 109.4° |
| C31 | C30 | H49 | 108.1° | 109.4° |
| C33 | C31 | H30 | 108.3° | 109.5° |
| C31 | C33 | H34 | 109.5° | 109.5° |
| C31 | C33 | H35 | 109.5° | 109.4° |
| C31 | C33 | H36 | 109.5° | 109.4° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C05 | H5 | 109.5° | 109.5° |
| H4 | C05 | H6 | 109.4° | 109.4° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.4° |
| H26 | C27 | H27 | 109.5° | 109.4° |
| H26 | C27 | H28 | 109.4° | 109.5° |
| H27 | C27 | H28 | 109.5° | 109.5° |
| H29 | C30 | H49 | 109.5° | 109.5° |
| H31 | C32 | H32 | 109.5° | 109.5° |
| H31 | C32 | H33 | 109.5° | 109.4° |
| H32 | C32 | H33 | 109.5° | 109.4° |
| H34 | C33 | H35 | 109.5° | 109.5° |
| H34 | C33 | H36 | 109.4° | 109.5° |
| H35 | C33 | H36 | 109.5° | 109.5° |
| H40 | C41 | H41 | 109.4° | 109.4° |
| H40 | C41 | H42 | 109.5° | 109.5° |
| H41 | C41 | H42 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C44 | C45 | C46 | H45 | 180.0° | 179.9° |
| C45 | C44 | C43 | H44 | 180.0° | 180.0° |
| C44 | C45 | C46 | C47 | 0.1° | 0.3° |
| C45 | C44 | C43 | C42 | 0.6° | 0.0° |
| C45 | C44 | C43 | H43 | 179.4° | 180.0° |
| C44 | C45 | C46 | H46 | 179.9° | 180.0° |
| C46 | C45 | C44 | C43 | 0.1° | 0.0° |
| C45 | C46 | C47 | H46 | 180.0° | 179.7° |
| C45 | C46 | C47 | C42 | 0.3° | 0.6° |
| C46 | C45 | C44 | H44 | 179.9° | 180.0° |
| C45 | C46 | C47 | H47 | 179.7° | 180.0° |
| C44 | C43 | C42 | H43 | 180.0° | 179.9° |
| C44 | C43 | C42 | C47 | 1.0° | 0.3° |
| C44 | C43 | C42 | C40 | 179.7° | 180.0° |
| C43 | C44 | C45 | H45 | 180.0° | 180.0° |
| C46 | C47 | C42 | C43 | 0.8° | 0.6° |
| C46 | C47 | C42 | H47 | 180.0° | 179.5° |
| C46 | C47 | C42 | C40 | 179.5° | 179.7° |
| C47 | C46 | C45 | H45 | 179.9° | 179.8° |
| C43 | C42 | C47 | C40 | 178.7° | 179.7° |
| C43 | C42 | C40 | C41 | 52.3° | 100.0° |
| C43 | C42 | C40 | N39 | 66.8° | 140.0° |
| C43 | C42 | C40 | H39 | 171.5° | 20.0° |
| C42 | C43 | C44 | H44 | 179.4° | 180.0° |
| C43 | C42 | C47 | H47 | 179.2° | 180.0° |
| C47 | C42 | C40 | C41 | 129.0° | 80.3° |
| C47 | C42 | C40 | N39 | 111.9° | 39.7° |
| C47 | C42 | C40 | H39 | 9.8° | 159.8° |
| C47 | C42 | C43 | H43 | 179.1° | 179.8° |
| C42 | C47 | C46 | H46 | 179.7° | 179.8° |
| C42 | C40 | C41 | N39 | 120.3° | 120.0° |
| C42 | C40 | C41 | H39 | 119.2° | 120.0° |
| C42 | C40 | N39 | H39 | 121.2° | 120.0° |
| C42 | C40 | N39 | C38 | 111.4° | 155.0° |
| C42 | C40 | N39 | H38 | 68.6° | 25.0° |
| C42 | C40 | C41 | H40 | 180.0° | 60.0° |
| C42 | C40 | C41 | H41 | 60.0° | 180.0° |
| C42 | C40 | C41 | H42 | 60.0° | 60.0° |
| C40 | C42 | C43 | H43 | 0.3° | 0.0° |
| C40 | C42 | C47 | H47 | 0.5° | 0.2° |
| C41 | C40 | N39 | H39 | 120.0° | 120.0° |
| C41 | C40 | N39 | C38 | 129.7° | 85.1° |
| C41 | C40 | N39 | H38 | 50.3° | 95.0° |
| C40 | C41 | H40 | H41 | 120.0° | 120.0° |
| C40 | C41 | H40 | H42 | 120.0° | 120.0° |
| C40 | C41 | H41 | H42 | 120.0° | 120.0° |
| C40 | N39 | C38 | H38 | 180.0° | 180.0° |
| C40 | N39 | C38 | O48 | 0.9° | 0.0° |
| C40 | N39 | C38 | C37 | 179.0° | 180.0° |
| N39 | C40 | C41 | H40 | 59.7° | 59.9° |
| N39 | C40 | C41 | H41 | 179.7° | 60.1° |
| N39 | C40 | C41 | H42 | 60.3° | 180.0° |
| C24 | N23 | C22 | H21 | 120.6° | 124.0° |
| C24 | N23 | C22 | C20 | 142.0° | 175.1° |
| N23 | C24 | C25 | C28 | 130.5° | 120.0° |
| N23 | C24 | C25 | H23 | 114.8° | 120.0° |
| N23 | C24 | C28 | H23 | 119.2° | 120.0° |
| N23 | C24 | C25 | C27 | 167.4° | 54.2° |
| N23 | C24 | C25 | O26 | 70.8° | 174.2° |
| N23 | C24 | C28 | N29 | 78.5° | 180.0° |
| N23 | C24 | C28 | O34 | 101.0° | 0.0° |
| C24 | N23 | C22 | H19 | 21.2° | 55.2° |
| C24 | N23 | C22 | H20 | 97.1° | 64.8° |
| N23 | C24 | C25 | H24 | 48.2° | 65.8° |
| N23 | C22 | C20 | O21 | 64.0° | 65.0° |
| N23 | C22 | C20 | H19 | 120.8° | 119.9° |
| N23 | C22 | C20 | H20 | 120.8° | 120.1° |
| N23 | C22 | C20 | C12 | 179.0° | 174.9° |
| C22 | N23 | C24 | C25 | 95.9° | 158.5° |
| C22 | N23 | C24 | C28 | 31.3° | 81.5° |
| N23 | C22 | C20 | H17 | 59.0° | 54.9° |
| N23 | C22 | H19 | H20 | 117.4° | 120.1° |
| C22 | N23 | C24 | H23 | 149.9° | 38.5° |
| O21 | C20 | C22 | C12 | 117.0° | 120.0° |
| O21 | C20 | C22 | H17 | 123.0° | 120.0° |
| O21 | C20 | C12 | H17 | 122.9° | 120.0° |
| O21 | C20 | C12 | C13 | 51.1° | 55.0° |
| O21 | C20 | C12 | N11 | 176.6° | 65.0° |
| O21 | C20 | C12 | H9 | 66.7° | 175.0° |
| O21 | C20 | C22 | H19 | 56.8° | 175.0° |
| O21 | C20 | C22 | H20 | 175.2° | 55.0° |
| N39 | C38 | O48 | C37 | 179.9° | 180.0° |
| N39 | C38 | C37 | C36 | 36.7° | 0.1° |
| N39 | C38 | C37 | C49 | 140.4° | 179.7° |
| C38 | N39 | C40 | H39 | 9.7° | 35.0° |
| C22 | C20 | C12 | H17 | 120.3° | 120.0° |
| C22 | C20 | C12 | C13 | 167.9° | 65.0° |
| C22 | C20 | C12 | N11 | 66.6° | 175.0° |
| C22 | C20 | C12 | H9 | 50.0° | 55.0° |
| C22 | C20 | O21 | H18 | 180.0° | 60.0° |
| C20 | C22 | H19 | H20 | 117.4° | 120.0° |
| C20 | C22 | N23 | H21 | 97.4° | 51.1° |
| C20 | C12 | C13 | N11 | 123.1° | 120.0° |
| C20 | C12 | C13 | H9 | 117.7° | 120.0° |
| C20 | C12 | C13 | C14 | 157.2° | 175.0° |
| C20 | C12 | N11 | H9 | 115.8° | 120.1° |
| C20 | C12 | N11 | C10 | 99.5° | 155.0° |
| C20 | C12 | N11 | H8 | 80.5° | 24.9° |
| C20 | C12 | C13 | H10 | 36.4° | 65.0° |
| C20 | C12 | C13 | H11 | 82.0° | 55.0° |
| C12 | C20 | O21 | H18 | 62.7° | 60.0° |
| C12 | C20 | C22 | H19 | 60.1° | 55.0° |
| C12 | C20 | C22 | H20 | 58.2° | 65.0° |
| C25 | C24 | C28 | H23 | 114.9° | 120.0° |
| C24 | C25 | C27 | O26 | 120.4° | 120.0° |
| C24 | C25 | C27 | H24 | 118.9° | 120.0° |
| C24 | C25 | O26 | H24 | 117.6° | 120.0° |
| C25 | C24 | C28 | N29 | 155.6° | 60.0° |
| C25 | C24 | C28 | O34 | 24.9° | 120.0° |
| C25 | C24 | N23 | H21 | 24.7° | 77.5° |
| C24 | C25 | O26 | H25 | 44.6° | 60.0° |
| C24 | C25 | C27 | H26 | 180.0° | 55.2° |
| C24 | C25 | C27 | H27 | 60.0° | 175.1° |
| C24 | C25 | C27 | H28 | 60.0° | 64.8° |
| C28 | C24 | C25 | C27 | 62.1° | 174.2° |
| C28 | C24 | C25 | O26 | 59.7° | 65.9° |
| C24 | C28 | N29 | O34 | 179.5° | 180.0° |
| C24 | C28 | N29 | C30 | 179.7° | 180.0° |
| C28 | C24 | N23 | H21 | 151.9° | 42.5° |
| C28 | C24 | C25 | H24 | 178.7° | 54.2° |
| C24 | C28 | N29 | H22 | 0.3° | 0.1° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 180.0° | 180.0° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.5° | 0.2° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 136.5° | 89.8° |
| C15 | C14 | C13 | C19 | 179.4° | 179.8° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C14 | C19 | C18 | 0.3° | 0.5° |
| C15 | C14 | C13 | H10 | 15.8° | 150.3° |
| C15 | C14 | C13 | H11 | 102.7° | 30.3° |
| C14 | C15 | C16 | H13 | 179.6° | 180.0° |
| C15 | C14 | C19 | H16 | 179.7° | 179.8° |
| O06 | S03 | O04 | N02 | 122.0° | 116.8° |
| O06 | S03 | O04 | C05 | 121.6° | 131.5° |
| O06 | S03 | N02 | C05 | 117.6° | 116.0° |
| O06 | S03 | N02 | C07 | 31.0° | 26.1° |
| O06 | S03 | N02 | C01 | 148.1° | 153.9° |
| O06 | S03 | C05 | H4 | 180.0° | 171.6° |
| O06 | S03 | C05 | H5 | 60.0° | 51.6° |
| O06 | S03 | C05 | H6 | 60.0° | 68.4° |
| C12 | C13 | C14 | H10 | 120.8° | 120.0° |
| C12 | C13 | C14 | H11 | 120.7° | 120.0° |
| C13 | C12 | N11 | H9 | 118.6° | 120.0° |
| C13 | C12 | N11 | C10 | 134.9° | 85.0° |
| C12 | C13 | C14 | C19 | 42.9° | 90.0° |
| C13 | C12 | N11 | H8 | 45.1° | 95.0° |
| C12 | C13 | H10 | H11 | 117.6° | 120.0° |
| C13 | C12 | C20 | H17 | 71.8° | 175.0° |
| C14 | C13 | C12 | N11 | 34.1° | 65.0° |
| C13 | C14 | C19 | C18 | 179.8° | 179.7° |
| C14 | C13 | C12 | H9 | 85.1° | 55.0° |
| C14 | C13 | H10 | H11 | 117.7° | 120.1° |
| C13 | C14 | C15 | H12 | 0.0° | 0.0° |
| C13 | C14 | C19 | H16 | 0.2° | 0.0° |
| C27 | C25 | O26 | H24 | 119.7° | 120.1° |
| C27 | C25 | C24 | H23 | 52.6° | 65.8° |
| C27 | C25 | O26 | H25 | 78.0° | 59.9° |
| C25 | C27 | H26 | H27 | 120.0° | 119.9° |
| C25 | C27 | H26 | H28 | 120.0° | 120.1° |
| C25 | C27 | H27 | H28 | 120.0° | 120.1° |
| O26 | C25 | C24 | H23 | 174.4° | 54.1° |
| O26 | C25 | C27 | H26 | 59.7° | 175.2° |
| O26 | C25 | C27 | H27 | 60.4° | 64.9° |
| O26 | C25 | C27 | H28 | 179.6° | 55.1° |
| O48 | C38 | C37 | C36 | 143.3° | 180.0° |
| O48 | C38 | C37 | C49 | 39.5° | 0.2° |
| O48 | C38 | N39 | H38 | 179.1° | 180.0° |
| C38 | C37 | C36 | C49 | 177.4° | 179.8° |
| C38 | C37 | C36 | C09 | 179.0° | 180.0° |
| C38 | C37 | C49 | C07 | 179.2° | 179.7° |
| C38 | C37 | C36 | H37 | 1.0° | 0.0° |
| C37 | C38 | N39 | H38 | 1.0° | 0.1° |
| C38 | C37 | C49 | H48 | 0.9° | 0.2° |
| C12 | N11 | C10 | H8 | 180.0° | 179.9° |
| C12 | N11 | C10 | C09 | 177.3° | 180.0° |
| C12 | N11 | C10 | O35 | 1.7° | 0.1° |
| N11 | C12 | C13 | H10 | 86.7° | 55.0° |
| N11 | C12 | C13 | H11 | 154.8° | 175.0° |
| N11 | C12 | C20 | H17 | 53.7° | 55.0° |
| N11 | C10 | C09 | C36 | 37.2° | 0.0° |
| N11 | C10 | C09 | O35 | 178.9° | 179.9° |
| N11 | C10 | C09 | C08 | 142.9° | 180.0° |
| C10 | N11 | C12 | H9 | 16.3° | 34.9° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.2° |
| C17 | C16 | C15 | H12 | 179.6° | 180.0° |
| C16 | C17 | C18 | H15 | 179.8° | 180.0° |
| C14 | C19 | C18 | C17 | 0.0° | 0.5° |
| C14 | C19 | C18 | H16 | 180.0° | 179.8° |
| C19 | C14 | C13 | H10 | 163.6° | 29.9° |
| C19 | C14 | C13 | H11 | 77.9° | 150.0° |
| C19 | C14 | C15 | H12 | 179.5° | 179.8° |
| C14 | C19 | C18 | H15 | 180.0° | 179.8° |
| C37 | C36 | C09 | H37 | 180.0° | 180.0° |
| C36 | C37 | C49 | C07 | 1.9° | 0.5° |
| C37 | C36 | C09 | C10 | 179.1° | 180.0° |
| C37 | C36 | C09 | C08 | 0.8° | 0.0° |
| C36 | C37 | C49 | H48 | 178.1° | 180.0° |
| C49 | C37 | C36 | C09 | 1.6° | 0.2° |
| C37 | C49 | C07 | H48 | 180.0° | 179.5° |
| C37 | C49 | C07 | C08 | 1.4° | 0.5° |
| C37 | C49 | C07 | N02 | 179.9° | 179.8° |
| C49 | C37 | C36 | H37 | 178.4° | 179.8° |
| C36 | C09 | C10 | C08 | 179.9° | 180.0° |
| C36 | C09 | C10 | O35 | 141.7° | 180.0° |
| C36 | C09 | C08 | C07 | 0.3° | 0.0° |
| C36 | C09 | C08 | H7 | 179.7° | 180.0° |
| C32 | C31 | C30 | N29 | 45.0° | 175.0° |
| C32 | C31 | C30 | C33 | 122.4° | 120.0° |
| C32 | C31 | C30 | H30 | 118.8° | 119.9° |
| C32 | C31 | C33 | H30 | 117.6° | 120.0° |
| C32 | C31 | C30 | H29 | 75.8° | 54.9° |
| C31 | C32 | H31 | H32 | 120.0° | 120.0° |
| C31 | C32 | H31 | H33 | 120.0° | 120.0° |
| C31 | C32 | H32 | H33 | 120.0° | 120.0° |
| C32 | C31 | C33 | H34 | 180.0° | 180.0° |
| C32 | C31 | C33 | H35 | 60.0° | 60.0° |
| C32 | C31 | C33 | H36 | 60.0° | 60.0° |
| C32 | C31 | C30 | H49 | 165.9° | 65.0° |
| C28 | N29 | C30 | H22 | 180.0° | 179.9° |
| C28 | N29 | C30 | C31 | 178.1° | 180.0° |
| N29 | C28 | C24 | H23 | 40.7° | 60.0° |
| C28 | N29 | C30 | H29 | 57.2° | 60.0° |
| C28 | N29 | C30 | H49 | 61.1° | 60.0° |
| C30 | N29 | C28 | O34 | 0.8° | 0.0° |
| N29 | C30 | C31 | H29 | 120.8° | 120.1° |
| N29 | C30 | C31 | H49 | 120.8° | 120.0° |
| N29 | C30 | C31 | C33 | 167.4° | 65.0° |
| N29 | C30 | H29 | H49 | 117.4° | 120.0° |
| N29 | C30 | C31 | H30 | 73.8° | 55.1° |
| O34 | C28 | C24 | H23 | 139.8° | 120.0° |
| O34 | C28 | N29 | H22 | 179.2° | 179.9° |
| C49 | C07 | N02 | S03 | 28.6° | 24.7° |
| C49 | C07 | C08 | C09 | 0.6° | 0.3° |
| C49 | C07 | C08 | N02 | 178.4° | 179.7° |
| C49 | C07 | N02 | C01 | 152.4° | 155.3° |
| C49 | C07 | C08 | H7 | 179.4° | 179.7° |
| O04 | S03 | N02 | C05 | 117.7° | 116.1° |
| O04 | S03 | N02 | C07 | 155.7° | 154.0° |
| O04 | S03 | N02 | C01 | 23.4° | 26.1° |
| O04 | S03 | C05 | H4 | 54.8° | 51.6° |
| O04 | S03 | C05 | H5 | 65.2° | 171.6° |
| O04 | S03 | C05 | H6 | 174.8° | 68.3° |
| S03 | N02 | C07 | C08 | 149.8° | 155.0° |
| S03 | N02 | C07 | C01 | 179.0° | 180.0° |
| S03 | N02 | C01 | H1 | 180.0° | 90.0° |
| S03 | N02 | C01 | H2 | 60.0° | 150.0° |
| S03 | N02 | C01 | H3 | 60.0° | 30.0° |
| N02 | S03 | C05 | H4 | 61.2° | 60.0° |
| N02 | S03 | C05 | H5 | 178.7° | 60.0° |
| N02 | S03 | C05 | H6 | 58.8° | 180.0° |
| C05 | S03 | N02 | C07 | 86.6° | 89.9° |
| C05 | S03 | N02 | C01 | 94.3° | 90.0° |
| S03 | C05 | H4 | H5 | 120.0° | 120.0° |
| S03 | C05 | H4 | H6 | 120.0° | 120.0° |
| S03 | C05 | H5 | H6 | 120.0° | 120.0° |
| C10 | C09 | C08 | C07 | 179.6° | 180.0° |
| C10 | C09 | C08 | H7 | 0.4° | 0.0° |
| C09 | C10 | N11 | H8 | 2.7° | 0.1° |
| C10 | C09 | C36 | H37 | 0.9° | 0.0° |
| C08 | C09 | C10 | O35 | 38.2° | 0.0° |
| C09 | C08 | C07 | H7 | 180.0° | 180.0° |
| C09 | C08 | C07 | N02 | 179.0° | 179.9° |
| C08 | C09 | C36 | H37 | 179.2° | 180.0° |
| O35 | C10 | N11 | H8 | 178.4° | 180.0° |
| C08 | C07 | N02 | C01 | 29.2° | 25.0° |
| C08 | C07 | C49 | H48 | 178.6° | 180.0° |
| C07 | N02 | C01 | H1 | 0.9° | 90.0° |
| C07 | N02 | C01 | H2 | 119.1° | 30.0° |
| C07 | N02 | C01 | H3 | 120.9° | 150.0° |
| N02 | C07 | C08 | H7 | 0.9° | 0.1° |
| N02 | C07 | C49 | H48 | 0.1° | 0.3° |
| C17 | C18 | C19 | H15 | 180.0° | 179.8° |
| C18 | C17 | C16 | H13 | 179.9° | 180.0° |
| C17 | C18 | C19 | H16 | 180.0° | 179.8° |
| C19 | C18 | C17 | H14 | 179.8° | 179.8° |
| C30 | C31 | C33 | H30 | 118.5° | 120.0° |
| C31 | C30 | H29 | H49 | 117.5° | 120.0° |
| C30 | C31 | C32 | H31 | 180.0° | 60.0° |
| C30 | C31 | C32 | H32 | 60.0° | 180.0° |
| C30 | C31 | C32 | H33 | 60.0° | 60.0° |
| C30 | C31 | C33 | H34 | 56.1° | 60.0° |
| C30 | C31 | C33 | H35 | 176.1° | 180.0° |
| C30 | C31 | C33 | H36 | 63.9° | 60.0° |
| C31 | C30 | N29 | H22 | 1.9° | 0.1° |
| C33 | C31 | C30 | H29 | 46.6° | 174.9° |
| C33 | C31 | C32 | H31 | 56.4° | 60.0° |
| C33 | C31 | C32 | H32 | 176.4° | 60.0° |
| C33 | C31 | C32 | H33 | 63.6° | 180.0° |
| C31 | C33 | H34 | H35 | 120.0° | 120.0° |
| C31 | C33 | H34 | H36 | 120.0° | 120.0° |
| C31 | C33 | H35 | H36 | 120.0° | 120.0° |
| C33 | C31 | C30 | H49 | 71.7° | 55.0° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C05 | H5 | H6 | 120.0° | 120.0° |
| H8 | N11 | C12 | H9 | 163.7° | 145.0° |
| H9 | C12 | C13 | H10 | 154.1° | 175.0° |
| H9 | C12 | C13 | H11 | 35.7° | 65.0° |
| H9 | C12 | C20 | H17 | 170.3° | 65.0° |
| H12 | C15 | C16 | H13 | 0.4° | 0.0° |
| H13 | C16 | C17 | H14 | 0.0° | 0.0° |
| H14 | C17 | C18 | H15 | 0.2° | 0.0° |
| H15 | C18 | C19 | H16 | 0.0° | 0.0° |
| H17 | C20 | O21 | H18 | 58.5° | 180.0° |
| H17 | C20 | C22 | H19 | 179.8° | 65.0° |
| H17 | C20 | C22 | H20 | 61.8° | 175.0° |
| H19 | C22 | N23 | H21 | 141.8° | 68.8° |
| H20 | C22 | N23 | H21 | 23.5° | 171.2° |
| H21 | N23 | C24 | H23 | 89.5° | 162.5° |
| H23 | C24 | C25 | H24 | 66.6° | 174.2° |
| H24 | C25 | O26 | H25 | 162.3° | 180.0° |
| H24 | C25 | C27 | H26 | 61.1° | 64.8° |
| H24 | C25 | C27 | H27 | 178.9° | 55.2° |
| H24 | C25 | C27 | H28 | 58.9° | 175.2° |
| H26 | C27 | H27 | H28 | 120.0° | 120.0° |
| H29 | C30 | C31 | H30 | 165.4° | 65.0° |
| H29 | C30 | N29 | H22 | 122.7° | 119.9° |
| H30 | C31 | C32 | H31 | 61.3° | 179.9° |
| H30 | C31 | C32 | H32 | 58.7° | 60.0° |
| H30 | C31 | C32 | H33 | 178.7° | 60.0° |
| H30 | C31 | C33 | H34 | 62.4° | 60.0° |
| H30 | C31 | C33 | H35 | 57.6° | 60.0° |
| H30 | C31 | C33 | H36 | 177.6° | 180.0° |
| H30 | C31 | C30 | H49 | 47.0° | 175.0° |
| H31 | C32 | H32 | H33 | 120.0° | 119.9° |
| H34 | C33 | H35 | H36 | 120.0° | 120.1° |
| H38 | N39 | C40 | H39 | 170.3° | 145.0° |
| H39 | C40 | C41 | H40 | 60.8° | 180.0° |
| H39 | C40 | C41 | H41 | 59.2° | 60.0° |
| H39 | C40 | C41 | H42 | 179.2° | 60.0° |
| H40 | C41 | H41 | H42 | 120.0° | 120.0° |
| H43 | C43 | C44 | H44 | 0.6° | 0.0° |
| H44 | C44 | C45 | H45 | 0.0° | 0.0° |
| H45 | C45 | C46 | H46 | 0.1° | 0.1° |
| H46 | C46 | C47 | H47 | 0.3° | 0.3° |
| H22 | N29 | C30 | H49 | 118.9° | 120.1° |
