A1JM8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O39 | C38 | doub | 1.21Å | 1.22Å | |
| C37 | C38 | sing | 1.51Å | 1.49Å | |
| C37 | C36 | sing | 1.53Å | 1.52Å | |
| C38 | N40 | sing | 1.34Å | 1.35Å | |
| N40 | C41 | sing | 1.34Å | 1.35Å | |
| C41 | O42 | doub | 1.21Å | 1.22Å | |
| C41 | C35 | sing | 1.51Å | 1.51Å | |
| C36 | C35 | sing | 1.53Å | 1.53Å | |
| C35 | N34 | sing | 1.46Å | 1.45Å | |
| O33 | C32 | doub | 1.21Å | 1.22Å | |
| N34 | C32 | sing | 1.35Å | 1.33Å | |
| C32 | C30 | sing | 1.51Å | 1.52Å | |
| O28 | C27 | doub | 1.21Å | 1.22Å | |
| C26 | C27 | sing | 1.51Å | 1.50Å | |
| C26 | C25 | sing | 1.53Å | 1.51Å | |
| C27 | N29 | sing | 1.35Å | 1.33Å | |
| N29 | C30 | sing | 1.47Å | 1.45Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C25 | C24 | sing | 1.53Å | 1.51Å | |
| C24 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | C19 | sing | 1.53Å | 1.50Å | |
| CL49 | C48 | sing | 1.74Å | 1.74Å | |
| C50 | C48 | doub | 1.38Å | 1.37Å | Aromatic |
| C50 | C51 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | N18 | sing | 1.47Å | 1.45Å | |
| C48 | C47 | sing | 1.38Å | 1.37Å | Aromatic |
| C51 | C45 | doub | 1.38Å | 1.38Å | Aromatic |
| N18 | C16 | sing | 1.35Å | 1.33Å | |
| C47 | C46 | doub | 1.38Å | 1.38Å | Aromatic |
| C45 | C46 | sing | 1.38Å | 1.38Å | Aromatic |
| C45 | C44 | sing | 1.51Å | 1.47Å | |
| C16 | O17 | doub | 1.21Å | 1.22Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| N43 | C44 | sing | 1.47Å | 1.28Å | |
| N43 | C14 | sing | 1.48Å | 1.47Å | |
| C44 | C5 | sing | 1.51Å | 1.37Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.49Å | 1.52Å | |
| C3 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.36Å | Aromatic |
| C13 | N12 | doub | 1.30Å | 1.31Å | Aromatic |
| C13 | N8 | sing | 1.36Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | S7 | sing | 1.76Å | 1.72Å | Aromatic |
| C6 | N8 | sing | 1.40Å | 1.34Å | |
| C6 | S7 | sing | 1.75Å | 1.70Å | Aromatic |
| N12 | N11 | sing | 1.29Å | 1.38Å | Aromatic |
| N8 | C9 | sing | 1.34Å | 1.38Å | Aromatic |
| N11 | C9 | doub | 1.31Å | 1.31Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.48Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | 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 | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C35 | H33 | sing | 1.09Å | 1.10Å | |
| C36 | H34 | sing | 1.09Å | 1.10Å | |
| C36 | H35 | sing | 1.09Å | 1.10Å | |
| C37 | H36 | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C44 | H38 | sing | 1.09Å | 1.10Å | |
| C46 | H39 | sing | 1.08Å | 1.08Å | |
| C47 | H40 | sing | 1.08Å | 1.08Å | |
| C50 | H41 | sing | 1.08Å | 1.08Å | |
| C51 | H42 | sing | 1.08Å | 1.08Å | |
| N18 | H43 | sing | 0.97Å | 1.00Å | |
| N29 | H44 | sing | 0.97Å | 1.00Å | |
| N34 | H45 | sing | 0.97Å | 1.00Å | |
| N40 | H46 | sing | 0.97Å | 1.00Å | |
| N43 | H47 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O39 | C38 | C37 | 123.0° | 119.3° |
| O39 | C38 | N40 | 120.8° | 119.4° |
| C38 | C37 | C36 | 109.3° | 109.1° |
| C37 | C38 | N40 | 116.2° | 121.3° |
| C38 | C37 | H36 | 109.5° | 109.5° |
| C38 | C37 | H37 | 109.5° | 109.5° |
| C37 | C36 | C35 | 110.4° | 108.6° |
| C37 | C36 | H34 | 109.2° | 109.7° |
| C37 | C36 | H35 | 109.2° | 109.7° |
| C36 | C37 | H36 | 109.5° | 109.5° |
| C36 | C37 | H37 | 109.5° | 109.6° |
| C38 | N40 | C41 | 125.6° | 122.6° |
| C38 | N40 | H46 | 117.2° | 118.7° |
| N40 | C41 | O42 | 122.3° | 119.4° |
| N40 | C41 | C35 | 117.1° | 121.2° |
| C41 | N40 | H46 | 117.2° | 118.6° |
| O42 | C41 | C35 | 120.6° | 119.4° |
| C41 | C35 | C36 | 112.6° | 109.2° |
| C41 | C35 | N34 | 110.2° | 109.5° |
| C41 | C35 | H33 | 107.0° | 109.5° |
| C36 | C35 | N34 | 112.3° | 109.5° |
| C36 | C35 | H33 | 106.8° | 109.5° |
| C35 | C36 | H34 | 109.2° | 109.6° |
| C35 | C36 | H35 | 109.3° | 109.6° |
| C35 | N34 | C32 | 118.7° | 120.0° |
| N34 | C35 | H33 | 107.7° | 109.6° |
| C35 | N34 | H45 | 120.6° | 120.0° |
| O33 | C32 | N34 | 122.5° | 120.0° |
| O33 | C32 | C30 | 120.1° | 120.0° |
| N34 | C32 | C30 | 117.3° | 120.0° |
| C32 | N34 | H45 | 120.7° | 120.0° |
| C32 | C30 | N29 | 109.0° | 109.4° |
| C32 | C30 | C31 | 109.9° | 109.5° |
| C32 | C30 | H29 | 108.9° | 109.5° |
| O28 | C27 | C26 | 121.4° | 120.0° |
| O28 | C27 | N29 | 122.7° | 120.0° |
| C27 | C26 | C25 | 112.2° | 109.5° |
| C26 | C27 | N29 | 115.8° | 120.0° |
| C27 | C26 | H17 | 108.8° | 109.5° |
| C27 | C26 | H18 | 108.8° | 109.5° |
| C26 | C25 | C24 | 110.9° | 109.5° |
| C25 | C26 | H17 | 108.8° | 109.5° |
| C25 | C26 | H18 | 108.8° | 109.5° |
| C26 | C25 | H27 | 109.1° | 109.5° |
| C26 | C25 | H28 | 109.1° | 109.5° |
| C27 | N29 | C30 | 120.9° | 120.0° |
| C27 | N29 | H44 | 119.6° | 120.0° |
| N29 | C30 | C31 | 110.0° | 109.4° |
| N29 | C30 | H29 | 110.0° | 109.5° |
| C30 | N29 | H44 | 119.5° | 120.0° |
| C31 | C30 | H29 | 109.1° | 109.5° |
| C30 | C31 | H30 | 109.5° | 109.5° |
| C30 | C31 | H31 | 109.5° | 109.4° |
| C30 | C31 | H32 | 109.5° | 109.5° |
| C25 | C24 | C23 | 113.2° | 109.5° |
| C25 | C24 | H15 | 108.6° | 109.5° |
| C25 | C24 | H16 | 108.5° | 109.5° |
| C24 | C25 | H27 | 109.1° | 109.5° |
| C24 | C25 | H28 | 109.1° | 109.4° |
| C24 | C23 | C22 | 112.7° | 109.5° |
| C23 | C24 | H15 | 108.5° | 109.5° |
| C23 | C24 | H16 | 108.5° | 109.5° |
| C24 | C23 | H25 | 108.7° | 109.5° |
| C24 | C23 | H26 | 108.7° | 109.5° |
| C23 | C22 | C21 | 111.1° | 109.5° |
| C23 | C22 | H13 | 109.1° | 109.5° |
| C23 | C22 | H14 | 109.1° | 109.4° |
| C22 | C23 | H25 | 108.7° | 109.5° |
| C22 | C23 | H26 | 108.6° | 109.5° |
| C22 | C21 | C20 | 111.8° | 109.5° |
| C22 | C21 | H11 | 108.9° | 109.5° |
| C22 | C21 | H12 | 108.9° | 109.5° |
| C21 | C22 | H13 | 109.1° | 109.5° |
| C21 | C22 | H14 | 109.1° | 109.5° |
| C21 | C20 | C19 | 110.4° | 109.5° |
| C21 | C20 | H9 | 109.3° | 109.4° |
| C21 | C20 | H10 | 109.3° | 109.5° |
| C20 | C21 | H11 | 108.9° | 109.5° |
| C20 | C21 | H12 | 108.9° | 109.5° |
| C20 | C19 | N18 | 112.8° | 109.5° |
| C19 | C20 | H9 | 109.2° | 109.5° |
| C19 | C20 | H10 | 109.2° | 109.5° |
| C20 | C19 | H23 | 108.6° | 109.5° |
| C20 | C19 | H24 | 108.7° | 109.5° |
| CL49 | C48 | C50 | 119.2° | 120.0° |
| CL49 | C48 | C47 | 119.4° | 120.0° |
| C48 | C50 | C51 | 119.1° | 120.0° |
| C50 | C48 | C47 | 121.4° | 120.0° |
| C48 | C50 | H41 | 120.4° | 120.0° |
| C50 | C51 | C45 | 120.8° | 120.0° |
| C51 | C50 | H41 | 120.5° | 120.0° |
| C50 | C51 | H42 | 119.6° | 120.0° |
| C19 | N18 | C16 | 121.0° | 120.0° |
| N18 | C19 | H23 | 108.6° | 109.4° |
| N18 | C19 | H24 | 108.6° | 109.5° |
| C19 | N18 | H43 | 119.5° | 120.0° |
| C48 | C47 | C46 | 119.2° | 119.9° |
| C48 | C47 | H40 | 120.4° | 120.1° |
| C51 | C45 | C46 | 118.9° | 120.1° |
| C51 | C45 | C44 | 119.7° | 120.0° |
| C45 | C51 | H42 | 119.6° | 120.0° |
| N18 | C16 | O17 | 122.4° | 120.0° |
| N18 | C16 | C15 | 116.0° | 120.0° |
| C16 | N18 | H43 | 119.5° | 120.0° |
| C47 | C46 | C45 | 120.7° | 120.0° |
| C47 | C46 | H39 | 119.7° | 119.9° |
| C46 | C47 | H40 | 120.4° | 120.0° |
| C46 | C45 | C44 | 121.3° | 120.0° |
| C45 | C46 | H39 | 119.6° | 120.1° |
| C45 | C44 | N43 | 116.7° | 108.4° |
| C45 | C44 | C5 | 118.0° | 108.5° |
| C45 | C44 | H38 | 91.0° | 108.5° |
| O17 | C16 | C15 | 121.6° | 120.0° |
| C16 | C15 | C14 | 106.6° | 109.5° |
| C16 | C15 | H7 | 110.2° | 109.5° |
| C16 | C15 | H8 | 110.2° | 109.5° |
| C4 | C3 | C5 | 124.5° | 122.1° |
| C4 | C3 | C2 | 123.1° | 122.1° |
| C3 | C4 | H1 | 109.5° | 109.4° |
| C3 | C4 | H2 | 109.5° | 109.5° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C44 | N43 | C14 | 117.4° | 109.4° |
| N43 | C44 | C5 | 125.2° | 114.2° |
| N43 | C44 | H38 | 91.2° | 108.5° |
| C44 | N43 | H47 | 107.5° | 111.0° |
| N43 | C14 | C15 | 109.0° | 108.8° |
| N43 | C14 | C13 | 108.6° | 112.8° |
| N43 | C14 | H22 | 110.2° | 108.7° |
| C14 | N43 | H47 | 107.5° | 111.0° |
| C44 | C5 | C3 | 127.2° | 125.6° |
| C44 | C5 | C6 | 121.3° | 121.6° |
| C5 | C44 | H38 | 91.1° | 108.6° |
| C15 | C14 | C13 | 110.2° | 108.8° |
| C14 | C15 | H7 | 110.2° | 109.5° |
| C14 | C15 | H8 | 110.2° | 109.4° |
| C15 | C14 | H22 | 109.4° | 108.8° |
| C14 | C13 | N12 | 126.7° | 130.3° |
| C14 | C13 | N8 | 123.3° | 123.1° |
| C13 | C14 | H22 | 109.5° | 108.9° |
| C5 | C3 | C2 | 112.4° | 115.8° |
| C3 | C5 | C6 | 111.5° | 112.7° |
| C3 | C2 | C1 | 128.9° | 125.2° |
| C3 | C2 | S7 | 112.2° | 109.7° |
| C5 | C6 | N8 | 122.1° | 119.6° |
| C5 | C6 | S7 | 113.1° | 111.0° |
| N12 | C13 | N8 | 109.9° | 106.6° |
| C13 | N12 | N11 | 107.4° | 109.7° |
| C13 | N8 | C6 | 122.1° | 119.0° |
| C13 | N8 | C9 | 104.9° | 107.2° |
| C1 | C2 | S7 | 118.9° | 125.1° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| C2 | C1 | H20 | 109.4° | 109.4° |
| C2 | C1 | H21 | 109.5° | 109.5° |
| C2 | S7 | C6 | 90.9° | 90.7° |
| N8 | C6 | S7 | 124.7° | 129.3° |
| C6 | N8 | C9 | 132.9° | 133.7° |
| N12 | N11 | C9 | 108.2° | 109.9° |
| N8 | C9 | N11 | 109.6° | 106.5° |
| N8 | C9 | C10 | 125.2° | 126.8° |
| N11 | C9 | C10 | 125.2° | 126.8° |
| C9 | C10 | H4 | 109.5° | 109.5° |
| C9 | C10 | H5 | 109.5° | 109.5° |
| C9 | C10 | H6 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H6 | 109.4° | 109.4° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.4° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.4° | 109.5° |
| H13 | C22 | H14 | 109.4° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H17 | C26 | H18 | 109.5° | 109.4° |
| H19 | C1 | H20 | 109.5° | 109.4° |
| H19 | C1 | H21 | 109.5° | 109.5° |
| H20 | C1 | H21 | 109.5° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.5° |
| H25 | C23 | H26 | 109.5° | 109.5° |
| H27 | C25 | H28 | 109.4° | 109.5° |
| H30 | C31 | H31 | 109.5° | 109.5° |
| H30 | C31 | H32 | 109.5° | 109.5° |
| H31 | C31 | H32 | 109.4° | 109.5° |
| H34 | C36 | H35 | 109.5° | 109.6° |
| H36 | C37 | H37 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O39 | C38 | C37 | N40 | 177.3° | 180.0° |
| O39 | C38 | C37 | C36 | 147.2° | 150.9° |
| O39 | C38 | N40 | C41 | 167.9° | 179.5° |
| O39 | C38 | C37 | H36 | 27.3° | 31.0° |
| O39 | C38 | C37 | H37 | 92.8° | 89.2° |
| O39 | C38 | N40 | H46 | 12.1° | 0.5° |
| C38 | C37 | C36 | H36 | 120.0° | 119.9° |
| C38 | C37 | C36 | H37 | 120.0° | 119.9° |
| C37 | C38 | N40 | C41 | 9.5° | 0.5° |
| C38 | C37 | C36 | C35 | 58.8° | 55.7° |
| C38 | C37 | C36 | H34 | 61.3° | 64.1° |
| C38 | C37 | C36 | H35 | 178.9° | 175.4° |
| C38 | C37 | H36 | H37 | 120.1° | 120.1° |
| C37 | C38 | N40 | H46 | 170.5° | 179.5° |
| C36 | C37 | C38 | N40 | 35.5° | 29.1° |
| C37 | C36 | C35 | C41 | 40.5° | 55.7° |
| C37 | C36 | C35 | H34 | 120.1° | 119.8° |
| C37 | C36 | C35 | H35 | 120.1° | 119.8° |
| C37 | C36 | C35 | N34 | 165.6° | 64.2° |
| C37 | C36 | C35 | H33 | 76.6° | 175.6° |
| C37 | C36 | H34 | H35 | 119.6° | 120.5° |
| C36 | C37 | H36 | H37 | 120.1° | 120.2° |
| C38 | N40 | C41 | H46 | 180.0° | 180.0° |
| C38 | N40 | C41 | O42 | 149.1° | 179.5° |
| C38 | N40 | C41 | C35 | 29.5° | 0.5° |
| N40 | C38 | C37 | H36 | 155.4° | 149.0° |
| N40 | C38 | C37 | H37 | 84.5° | 90.8° |
| N40 | C41 | O42 | C35 | 178.5° | 180.0° |
| N40 | C41 | C35 | C36 | 1.6° | 29.1° |
| N40 | C41 | C35 | N34 | 124.6° | 90.8° |
| N40 | C41 | C35 | H33 | 118.6° | 149.0° |
| O42 | C41 | C35 | C36 | 177.0° | 150.9° |
| O42 | C41 | C35 | N34 | 56.8° | 89.2° |
| O42 | C41 | C35 | H33 | 60.0° | 31.0° |
| O42 | C41 | N40 | H46 | 30.9° | 0.6° |
| C41 | C35 | C36 | N34 | 125.1° | 119.9° |
| C41 | C35 | C36 | H33 | 117.1° | 119.9° |
| C41 | C35 | N34 | H33 | 116.3° | 120.2° |
| C41 | C35 | N34 | C32 | 127.3° | 85.1° |
| C41 | C35 | C36 | H34 | 79.6° | 64.1° |
| C41 | C35 | C36 | H35 | 160.6° | 175.5° |
| C41 | C35 | N34 | H45 | 52.7° | 94.8° |
| C35 | C41 | N40 | H46 | 150.5° | 179.5° |
| C36 | C35 | N34 | H33 | 117.3° | 120.2° |
| C36 | C35 | N34 | C32 | 106.4° | 155.2° |
| C35 | C36 | H34 | H35 | 119.6° | 120.3° |
| C35 | C36 | C37 | H36 | 178.7° | 175.5° |
| C35 | C36 | C37 | H37 | 61.2° | 64.2° |
| C36 | C35 | N34 | H45 | 73.6° | 24.9° |
| C35 | N34 | C32 | O33 | 3.0° | 0.0° |
| C35 | N34 | C32 | H45 | 180.0° | 179.9° |
| C35 | N34 | C32 | C30 | 179.5° | 180.0° |
| N34 | C35 | C36 | H34 | 45.5° | 176.0° |
| N34 | C35 | C36 | H35 | 74.3° | 55.6° |
| O33 | C32 | N34 | C30 | 177.4° | 179.9° |
| O33 | C32 | C30 | N29 | 6.9° | 0.1° |
| O33 | C32 | C30 | C31 | 113.7° | 120.0° |
| O33 | C32 | C30 | H29 | 126.9° | 119.9° |
| O33 | C32 | N34 | H45 | 176.9° | 180.0° |
| N34 | C32 | C30 | N29 | 170.6° | 180.0° |
| N34 | C32 | C30 | C31 | 68.9° | 60.1° |
| N34 | C32 | C30 | H29 | 50.6° | 60.0° |
| C32 | N34 | C35 | H33 | 10.9° | 35.0° |
| C32 | C30 | N29 | C27 | 63.2° | 155.0° |
| C32 | C30 | N29 | C31 | 120.5° | 120.0° |
| C32 | C30 | N29 | H29 | 119.4° | 120.0° |
| C32 | C30 | C31 | H29 | 119.4° | 120.0° |
| C32 | C30 | C31 | H30 | 180.0° | 60.0° |
| C32 | C30 | C31 | H31 | 60.0° | 60.0° |
| C32 | C30 | C31 | H32 | 60.0° | 180.0° |
| C32 | C30 | N29 | H44 | 116.8° | 25.0° |
| C30 | C32 | N34 | H45 | 0.5° | 0.1° |
| O28 | C27 | C26 | N29 | 178.8° | 179.9° |
| O28 | C27 | C26 | C25 | 36.8° | 0.0° |
| O28 | C27 | N29 | C30 | 4.2° | 0.1° |
| O28 | C27 | C26 | H17 | 83.6° | 120.0° |
| O28 | C27 | C26 | H18 | 157.2° | 120.1° |
| O28 | C27 | N29 | H44 | 175.7° | 180.0° |
| C27 | C26 | C25 | H17 | 120.4° | 120.1° |
| C27 | C26 | C25 | H18 | 120.4° | 120.0° |
| C26 | C27 | N29 | C30 | 177.0° | 180.0° |
| C27 | C26 | C25 | C24 | 145.2° | 180.0° |
| C27 | C26 | H17 | H18 | 118.8° | 120.0° |
| C27 | C26 | C25 | H27 | 25.0° | 60.0° |
| C27 | C26 | C25 | H28 | 94.6° | 60.0° |
| C26 | C27 | N29 | H44 | 3.0° | 0.0° |
| C25 | C26 | C27 | N29 | 141.9° | 180.0° |
| C26 | C25 | C24 | H27 | 120.3° | 120.0° |
| C26 | C25 | C24 | H28 | 120.2° | 120.0° |
| C26 | C25 | C24 | C23 | 154.8° | 180.0° |
| C26 | C25 | C24 | H15 | 84.6° | 60.0° |
| C26 | C25 | C24 | H16 | 34.3° | 60.0° |
| C25 | C26 | H17 | H18 | 118.8° | 120.0° |
| C26 | C25 | H27 | H28 | 119.3° | 120.1° |
| C27 | N29 | C30 | H44 | 180.0° | 180.0° |
| C27 | N29 | C30 | C31 | 176.3° | 85.1° |
| N29 | C27 | C26 | H17 | 97.7° | 59.9° |
| N29 | C27 | C26 | H18 | 21.5° | 60.0° |
| C27 | N29 | C30 | H29 | 56.2° | 35.0° |
| N29 | C30 | C31 | H29 | 120.7° | 120.0° |
| N29 | C30 | C31 | H30 | 60.0° | 60.0° |
| N29 | C30 | C31 | H31 | 60.0° | 180.0° |
| N29 | C30 | C31 | H32 | 180.0° | 60.1° |
| C30 | C31 | H30 | H31 | 120.0° | 120.0° |
| C30 | C31 | H30 | H32 | 120.0° | 120.0° |
| C30 | C31 | H31 | H32 | 120.0° | 120.0° |
| C31 | C30 | N29 | H44 | 3.7° | 95.0° |
| C25 | C24 | C23 | H15 | 120.6° | 120.0° |
| C25 | C24 | C23 | H16 | 120.6° | 120.0° |
| C25 | C24 | C23 | C22 | 100.2° | NaN° |
| C25 | C24 | H15 | H16 | 118.3° | 120.0° |
| C24 | C25 | C26 | H17 | 94.4° | 59.9° |
| C24 | C25 | C26 | H18 | 24.8° | 60.0° |
| C25 | C24 | C23 | H25 | 139.4° | 60.0° |
| C25 | C24 | C23 | H26 | 20.3° | 60.0° |
| C24 | C25 | H27 | H28 | 119.3° | 119.9° |
| C24 | C23 | C22 | H25 | 120.5° | 120.0° |
| C24 | C23 | C22 | H26 | 120.5° | 120.0° |
| C24 | C23 | C22 | C21 | 155.0° | 180.0° |
| C24 | C23 | C22 | H13 | 84.8° | 60.0° |
| C24 | C23 | C22 | H14 | 34.7° | 60.0° |
| C23 | C24 | H15 | H16 | 118.3° | 120.0° |
| C24 | C23 | H25 | H26 | 118.6° | 120.0° |
| C23 | C24 | C25 | H27 | 34.6° | 60.0° |
| C23 | C24 | C25 | H28 | 85.0° | 60.0° |
| C23 | C22 | C21 | H13 | 120.3° | 120.0° |
| C23 | C22 | C21 | H14 | 120.3° | 120.0° |
| C23 | C22 | C21 | C20 | 36.1° | 180.0° |
| C23 | C22 | C21 | H11 | 84.2° | 60.0° |
| C23 | C22 | C21 | H12 | 156.5° | 60.0° |
| C23 | C22 | H13 | H14 | 119.3° | 119.9° |
| C22 | C23 | C24 | H15 | 20.4° | 60.0° |
| C22 | C23 | C24 | H16 | 139.3° | 60.0° |
| C22 | C23 | H25 | H26 | 118.5° | 120.0° |
| C22 | C21 | C20 | H11 | 120.4° | 120.0° |
| C22 | C21 | C20 | H12 | 120.4° | 120.0° |
| C22 | C21 | C20 | C19 | 180.0° | 180.0° |
| C22 | C21 | C20 | H9 | 59.9° | 60.0° |
| C22 | C21 | C20 | H10 | 59.9° | 60.0° |
| C22 | C21 | H11 | H12 | 118.9° | 120.0° |
| C21 | C22 | H13 | H14 | 119.2° | 120.1° |
| C21 | C22 | C23 | H25 | 34.5° | 60.0° |
| C21 | C22 | C23 | H26 | 84.6° | 60.0° |
| C21 | C20 | C19 | H9 | 120.1° | 120.0° |
| C21 | C20 | C19 | H10 | 120.1° | 120.0° |
| C21 | C20 | C19 | N18 | 152.0° | 180.0° |
| C21 | C20 | H9 | H10 | 119.6° | 120.0° |
| C20 | C21 | H11 | H12 | 119.0° | 120.0° |
| C20 | C21 | C22 | H13 | 156.4° | 60.0° |
| C20 | C21 | C22 | H14 | 84.1° | 60.0° |
| C21 | C20 | C19 | H23 | 31.5° | 60.0° |
| C21 | C20 | C19 | H24 | 87.5° | 60.0° |
| C20 | C19 | N18 | H23 | 120.5° | 120.0° |
| C20 | C19 | N18 | H24 | 120.5° | 120.0° |
| C20 | C19 | N18 | C16 | 141.7° | 180.0° |
| C19 | C20 | H9 | H10 | 119.6° | 120.1° |
| C19 | C20 | C21 | H11 | 59.6° | 60.0° |
| C19 | C20 | C21 | H12 | 59.7° | 60.0° |
| C20 | C19 | H23 | H24 | 118.5° | 120.0° |
| C20 | C19 | N18 | H43 | 38.3° | 0.1° |
| CL49 | C48 | C50 | C47 | 179.6° | 180.0° |
| CL49 | C48 | C50 | C51 | 179.5° | 179.8° |
| CL49 | C48 | C47 | C46 | 179.5° | 179.9° |
| CL49 | C48 | C47 | H40 | 0.5° | 0.1° |
| CL49 | C48 | C50 | H41 | 0.5° | 0.0° |
| C48 | C50 | C51 | H41 | 180.0° | 179.8° |
| C48 | C50 | C51 | C45 | 0.2° | 0.5° |
| C50 | C48 | C47 | C46 | 0.1° | 0.1° |
| C50 | C48 | C47 | H40 | 179.9° | 180.0° |
| C48 | C50 | C51 | H42 | 179.8° | 180.0° |
| C51 | C50 | C48 | C47 | 0.1° | 0.2° |
| C50 | C51 | C45 | H42 | 180.0° | 179.5° |
| C50 | C51 | C45 | C46 | 0.3° | 0.5° |
| C50 | C51 | C45 | C44 | 175.7° | 179.8° |
| C19 | N18 | C16 | H43 | 180.0° | 179.9° |
| C19 | N18 | C16 | O17 | 5.8° | 0.1° |
| C19 | N18 | C16 | C15 | 177.3° | 180.0° |
| N18 | C19 | C20 | H9 | 87.9° | 60.1° |
| N18 | C19 | C20 | H10 | 31.9° | 60.0° |
| N18 | C19 | H23 | H24 | 118.5° | 120.0° |
| C48 | C47 | C46 | H40 | 180.0° | 179.9° |
| C48 | C47 | C46 | C45 | 0.3° | 0.1° |
| C48 | C47 | C46 | H39 | 179.7° | 180.0° |
| C47 | C48 | C50 | H41 | 179.9° | 180.0° |
| C51 | C45 | C46 | C47 | 0.3° | 0.2° |
| C51 | C45 | C46 | C44 | 175.9° | 179.7° |
| C51 | C45 | C44 | N43 | 8.8° | 149.6° |
| C51 | C45 | C44 | C5 | 167.5° | 85.8° |
| C51 | C45 | C44 | H38 | 100.7° | 32.0° |
| C51 | C45 | C46 | H39 | 179.6° | 179.7° |
| C45 | C51 | C50 | H41 | 179.8° | 179.7° |
| N18 | C16 | O17 | C15 | 176.8° | 179.9° |
| N18 | C16 | C15 | C14 | 110.6° | 180.0° |
| N18 | C16 | C15 | H7 | 129.9° | 59.9° |
| N18 | C16 | C15 | H8 | 9.0° | 60.1° |
| C16 | N18 | C19 | H23 | 21.2° | 60.1° |
| C16 | N18 | C19 | H24 | 97.8° | 59.9° |
| C47 | C46 | C45 | H39 | 180.0° | 179.9° |
| C47 | C46 | C45 | C44 | 175.6° | 179.9° |
| C46 | C45 | C44 | N43 | 175.3° | 30.6° |
| C46 | C45 | C44 | C5 | 8.4° | 93.9° |
| C46 | C45 | C44 | H38 | 83.4° | 148.3° |
| C45 | C46 | C47 | H40 | 179.8° | 179.9° |
| C46 | C45 | C51 | H42 | 179.7° | 180.0° |
| C45 | C44 | N43 | C5 | 176.1° | 121.1° |
| C45 | C44 | N43 | H38 | 91.7° | 117.6° |
| C45 | C44 | N43 | C14 | 148.7° | 162.9° |
| C45 | C44 | C5 | H38 | 91.7° | 117.7° |
| C45 | C44 | C5 | C3 | 64.3° | 15.8° |
| C45 | C44 | C5 | C6 | 117.6° | 161.5° |
| C44 | C45 | C46 | H39 | 4.4° | 0.0° |
| C44 | C45 | C51 | H42 | 4.3° | 0.3° |
| C45 | C44 | N43 | H47 | 90.1° | 40.1° |
| O17 | C16 | C15 | C14 | 66.4° | 0.0° |
| O17 | C16 | C15 | H7 | 53.2° | 120.0° |
| O17 | C16 | C15 | H8 | 174.0° | 120.0° |
| O17 | C16 | N18 | H43 | 174.2° | 180.0° |
| C16 | C15 | C14 | N43 | 45.4° | 61.8° |
| C16 | C15 | C14 | H7 | 119.6° | 120.0° |
| C16 | C15 | C14 | H8 | 119.6° | 120.0° |
| C16 | C15 | C14 | C13 | 164.5° | 175.0° |
| C16 | C15 | H7 | H8 | 121.3° | 120.0° |
| C16 | C15 | C14 | H22 | 75.2° | 56.5° |
| C15 | C16 | N18 | H43 | 2.7° | 0.1° |
| C4 | C3 | C5 | C44 | 0.9° | 4.8° |
| C4 | C3 | C5 | C2 | 179.2° | 179.9° |
| C4 | C3 | C5 | C6 | 179.2° | 177.7° |
| C4 | C3 | C2 | C1 | 1.7° | 0.6° |
| C4 | C3 | C2 | S7 | 179.3° | 179.3° |
| C3 | C4 | H1 | H2 | 120.0° | 119.9° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C44 | N43 | C14 | H47 | 121.2° | 122.8° |
| N43 | C44 | C5 | H38 | 92.2° | 121.2° |
| C44 | N43 | C14 | C15 | 161.8° | 162.3° |
| C44 | N43 | C14 | C13 | 41.7° | 41.5° |
| N43 | C44 | C5 | C3 | 111.8° | 105.3° |
| N43 | C44 | C5 | C6 | 66.4° | 77.5° |
| C44 | N43 | C14 | H22 | 78.2° | 79.4° |
| C14 | N43 | C44 | C5 | 35.2° | 41.8° |
| N43 | C14 | C15 | C13 | 119.1° | 123.3° |
| N43 | C14 | C15 | H22 | 120.6° | 118.2° |
| N43 | C14 | C13 | H22 | 120.3° | 120.7° |
| N43 | C14 | C13 | N12 | 118.0° | 105.7° |
| N43 | C14 | C13 | N8 | 67.3° | 76.9° |
| N43 | C14 | C15 | H7 | 165.0° | 58.3° |
| N43 | C14 | C15 | H8 | 74.2° | 178.3° |
| C14 | N43 | C44 | H38 | 57.0° | 79.5° |
| C44 | C5 | C3 | C6 | 178.3° | 177.5° |
| C44 | C5 | C3 | C2 | 178.3° | 175.1° |
| C44 | C5 | C6 | N8 | 1.5° | 5.9° |
| C44 | C5 | C6 | S7 | 178.5° | 174.8° |
| C5 | C44 | N43 | H47 | 86.0° | 81.1° |
| C15 | C14 | C13 | H22 | 120.3° | 118.5° |
| C15 | C14 | C13 | N12 | 1.4° | 15.1° |
| C15 | C14 | C13 | N8 | 173.4° | 162.3° |
| C14 | C15 | H7 | H8 | 121.3° | 120.0° |
| C15 | C14 | N43 | H47 | 77.1° | 74.9° |
| C14 | C13 | N12 | N8 | 175.3° | 177.7° |
| C14 | C13 | N8 | C6 | 8.4° | 6.0° |
| C14 | C13 | N12 | N11 | 175.2° | 175.6° |
| C14 | C13 | N8 | C9 | 175.4° | 175.2° |
| C13 | C14 | C15 | H7 | 76.0° | 65.0° |
| C13 | C14 | C15 | H8 | 44.9° | 55.0° |
| C13 | C14 | N43 | H47 | 162.9° | 164.3° |
| C5 | C3 | C2 | C1 | 177.5° | 179.4° |
| C5 | C3 | C2 | S7 | 0.1° | 0.7° |
| C3 | C5 | C6 | N8 | 176.9° | 176.5° |
| C3 | C5 | C6 | S7 | 0.1° | 2.8° |
| C5 | C3 | C4 | H1 | 89.5° | 71.0° |
| C5 | C3 | C4 | H2 | 150.4° | 169.1° |
| C5 | C3 | C4 | H3 | 30.5° | 49.0° |
| C3 | C5 | C44 | H38 | 156.0° | 133.5° |
| C2 | C3 | C5 | C6 | 0.0° | 2.3° |
| C3 | C2 | C1 | S7 | 177.4° | 179.9° |
| C3 | C2 | S7 | C6 | 0.1° | 0.7° |
| C2 | C3 | C4 | H1 | 89.6° | 109.0° |
| C2 | C3 | C4 | H2 | 30.4° | 10.9° |
| C2 | C3 | C4 | H3 | 150.4° | 130.9° |
| C3 | C2 | C1 | H19 | 177.4° | 180.0° |
| C3 | C2 | C1 | H20 | 62.6° | 60.1° |
| C3 | C2 | C1 | H21 | 57.4° | 59.9° |
| C5 | C6 | N8 | C13 | 36.7° | 41.5° |
| C5 | C6 | S7 | C2 | 0.1° | 2.0° |
| C5 | C6 | N8 | S7 | 176.6° | 179.2° |
| C5 | C6 | N8 | C9 | 138.4° | 136.9° |
| C6 | C5 | C44 | H38 | 25.9° | 43.7° |
| N12 | C13 | N8 | C6 | 176.1° | 176.1° |
| N12 | C13 | N8 | C9 | 0.2° | 2.7° |
| C13 | N12 | N11 | C9 | 0.1° | 0.7° |
| N12 | C13 | C14 | H22 | 121.7° | 133.5° |
| C13 | N8 | C6 | C9 | 175.1° | 178.4° |
| C13 | N8 | C6 | S7 | 140.0° | 137.6° |
| N8 | C13 | N12 | N11 | 0.1° | 2.1° |
| C13 | N8 | C9 | N11 | 0.1° | 2.3° |
| C13 | N8 | C9 | C10 | 179.4° | 177.8° |
| N8 | C13 | C14 | H22 | 53.1° | 43.9° |
| C1 | C2 | S7 | C6 | 177.7° | 179.2° |
| C2 | C1 | H19 | H20 | 120.0° | 119.9° |
| C2 | C1 | H19 | H21 | 120.0° | 120.1° |
| C2 | C1 | H20 | H21 | 120.0° | 120.0° |
| C2 | S7 | C6 | N8 | 176.8° | 177.2° |
| S7 | C2 | C1 | H19 | 0.0° | 0.1° |
| S7 | C2 | C1 | H20 | 120.0° | 120.0° |
| S7 | C2 | C1 | H21 | 120.0° | 120.0° |
| C6 | N8 | C9 | N11 | 175.5° | 176.3° |
| C6 | N8 | C9 | C10 | 3.8° | 3.7° |
| S7 | C6 | N8 | C9 | 44.9° | 43.9° |
| N12 | N11 | C9 | N8 | 0.0° | 1.0° |
| N12 | N11 | C9 | C10 | 179.4° | 179.0° |
| N8 | C9 | N11 | C10 | 179.3° | 180.0° |
| N8 | C9 | C10 | H4 | 179.2° | 90.0° |
| N8 | C9 | C10 | H5 | 59.2° | 30.0° |
| N8 | C9 | C10 | H6 | 60.8° | 150.1° |
| N11 | C9 | C10 | H4 | 0.0° | 90.0° |
| N11 | C9 | C10 | H5 | 120.0° | 150.0° |
| N11 | C9 | C10 | H6 | 120.0° | 30.0° |
| C9 | C10 | H4 | H5 | 120.0° | 120.0° |
| C9 | C10 | H4 | H6 | 120.0° | 120.0° |
| C9 | C10 | H5 | H6 | 120.0° | 120.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.1° |
| H4 | C10 | H5 | H6 | 120.0° | 119.9° |
| H7 | C15 | C14 | H22 | 44.4° | 176.5° |
| H8 | C15 | C14 | H22 | 165.3° | 63.5° |
| H9 | C20 | C21 | H11 | 179.8° | 60.0° |
| H9 | C20 | C21 | H12 | 60.5° | 180.0° |
| H9 | C20 | C19 | H23 | 151.6° | 180.0° |
| H9 | C20 | C19 | H24 | 32.6° | 60.0° |
| H10 | C20 | C21 | H11 | 60.5° | NaN° |
| H10 | C20 | C21 | H12 | 179.8° | 60.0° |
| H10 | C20 | C19 | H23 | 88.6° | 60.0° |
| H10 | C20 | C19 | H24 | 152.4° | 180.0° |
| H11 | C21 | C22 | H13 | 36.0° | 180.0° |
| H11 | C21 | C22 | H14 | 155.5° | 60.0° |
| H12 | C21 | C22 | H13 | 83.2° | 60.0° |
| H12 | C21 | C22 | H14 | 36.2° | 180.0° |
| H13 | C22 | C23 | H25 | 154.7° | 180.0° |
| H13 | C22 | C23 | H26 | 35.7° | 60.0° |
| H14 | C22 | C23 | H25 | 85.8° | 60.0° |
| H14 | C22 | C23 | H26 | 155.2° | 180.0° |
| H15 | C24 | C23 | H25 | 100.1° | 180.0° |
| H15 | C24 | C23 | H26 | 140.9° | 60.0° |
| H15 | C24 | C25 | H27 | 155.1° | NaN° |
| H15 | C24 | C25 | H28 | 35.6° | 60.0° |
| H16 | C24 | C23 | H25 | 18.8° | 60.0° |
| H16 | C24 | C23 | H26 | 100.2° | 180.0° |
| H16 | C24 | C25 | H27 | 86.0° | 60.0° |
| H16 | C24 | C25 | H28 | 154.5° | 180.0° |
| H17 | C26 | C25 | H27 | 145.4° | 179.9° |
| H17 | C26 | C25 | H28 | 25.8° | 60.0° |
| H18 | C26 | C25 | H27 | 95.4° | 60.0° |
| H18 | C26 | C25 | H28 | 145.0° | 179.9° |
| H19 | C1 | H20 | H21 | 120.0° | 120.0° |
| H22 | C14 | N43 | H47 | 43.0° | 43.4° |
| H23 | C19 | N18 | H43 | 158.8° | 120.0° |
| H24 | C19 | N18 | H43 | 82.2° | 120.0° |
| H29 | C30 | C31 | H30 | 60.7° | 180.0° |
| H29 | C30 | C31 | H31 | 179.3° | 60.0° |
| H29 | C30 | C31 | H32 | 59.4° | 60.0° |
| H29 | C30 | N29 | H44 | 123.8° | 145.0° |
| H30 | C31 | H31 | H32 | 120.0° | 120.0° |
| H33 | C35 | C36 | H34 | 163.3° | 55.8° |
| H33 | C35 | C36 | H35 | 43.6° | 64.6° |
| H33 | C35 | N34 | H45 | 169.1° | 145.0° |
| H34 | C36 | C37 | H36 | 58.6° | 55.7° |
| H34 | C36 | C37 | H37 | 178.7° | 176.0° |
| H35 | C36 | C37 | H36 | 61.1° | 64.7° |
| H35 | C36 | C37 | H37 | 58.9° | 55.5° |
| H38 | C44 | N43 | H47 | 178.2° | 157.7° |
| H39 | C46 | C47 | H40 | 0.3° | 0.1° |
| H41 | C50 | C51 | H42 | 0.2° | 0.2° |
