A1CAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C47 | O46 | sing | 1.43Å | 1.43Å | |
| O46 | C16 | sing | 1.36Å | 1.36Å | |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | S12 | sing | 1.76Å | 1.77Å | |
| O19 | S12 | doub | 1.42Å | 1.48Å | |
| S12 | O20 | doub | 1.42Å | 1.46Å | |
| S12 | N6 | sing | 1.66Å | 1.68Å | |
| C49 | O48 | sing | 1.43Å | 1.43Å | |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| N6 | C7 | sing | 1.46Å | 1.49Å | |
| N6 | C5 | sing | 1.47Å | 1.49Å | |
| C7 | C21 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| O48 | C41 | sing | 1.36Å | 1.37Å | |
| C42 | C41 | doub | 1.39Å | 1.40Å | Aromatic |
| C42 | C43 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C23 | C21 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C24 | C8 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C41 | C40 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | C3 | sing | 1.53Å | 1.55Å | |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| O10 | C1 | doub | 1.22Å | 1.23Å | |
| C43 | C44 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | N2 | sing | 1.46Å | 1.46Å | |
| C4 | O9 | sing | 1.43Å | 1.44Å | |
| C1 | N2 | sing | 1.35Å | 1.36Å | |
| C1 | O11 | sing | 1.35Å | 1.35Å | |
| C40 | C38 | sing | 1.51Å | 1.53Å | |
| C40 | C45 | doub | 1.38Å | 1.40Å | Aromatic |
| C44 | C45 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | O37 | sing | 1.43Å | 1.45Å | |
| C38 | C39 | sing | 1.53Å | 1.53Å | |
| O37 | C36 | sing | 1.43Å | 1.43Å | |
| C30 | O11 | sing | 1.45Å | 1.47Å | |
| C30 | C31 | sing | 1.54Å | 1.54Å | |
| C30 | C34 | sing | 1.53Å | 1.54Å | |
| C36 | C35 | sing | 1.53Å | 1.53Å | |
| C31 | C32 | sing | 1.55Å | 1.56Å | |
| C39 | C34 | sing | 1.53Å | 1.55Å | |
| C34 | C35 | sing | 1.53Å | 1.56Å | |
| C34 | C33 | sing | 1.54Å | 1.55Å | |
| C32 | C33 | sing | 1.55Å | 1.54Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| C29 | H25 | sing | 1.08Å | 1.08Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C31 | H27 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C32 | H29 | sing | 1.09Å | 1.10Å | |
| C32 | H30 | sing | 1.09Å | 1.10Å | |
| C33 | H31 | sing | 1.09Å | 1.10Å | |
| C33 | H32 | sing | 1.09Å | 1.10Å | |
| C35 | H33 | sing | 1.09Å | 1.10Å | |
| C35 | H34 | sing | 1.09Å | 1.10Å | |
| C36 | H35 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C38 | H37 | sing | 1.09Å | 1.10Å | |
| C39 | H38 | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C42 | H40 | sing | 1.08Å | 1.08Å | |
| C43 | H41 | sing | 1.08Å | 1.08Å | |
| C44 | H42 | sing | 1.08Å | 1.08Å | |
| C45 | H43 | sing | 1.08Å | 1.08Å | |
| C47 | H44 | sing | 1.09Å | 1.10Å | |
| C47 | H45 | sing | 1.09Å | 1.10Å | |
| C47 | H46 | sing | 1.09Å | 1.10Å | |
| C49 | H47 | sing | 1.09Å | 1.10Å | |
| C49 | H48 | sing | 1.09Å | 1.10Å | |
| C49 | H49 | sing | 1.09Å | 1.10Å | |
| O9 | H50 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C47 | O46 | C16 | 117.8° | 117.0° |
| O46 | C47 | H44 | 109.5° | 109.5° |
| O46 | C47 | H45 | 109.5° | 109.5° |
| O46 | C47 | H46 | 109.4° | 109.5° |
| O46 | C16 | C17 | 124.0° | 120.0° |
| O46 | C16 | C15 | 115.5° | 120.1° |
| C16 | C17 | C18 | 119.3° | 119.9° |
| C17 | C16 | C15 | 120.5° | 119.9° |
| C16 | C17 | H23 | 120.4° | 120.1° |
| C17 | C18 | C13 | 119.7° | 120.1° |
| C18 | C17 | H23 | 120.4° | 120.0° |
| C17 | C18 | H24 | 120.1° | 119.9° |
| C16 | C15 | C14 | 120.2° | 119.9° |
| C16 | C15 | H16 | 119.9° | 120.0° |
| C18 | C13 | C14 | 121.1° | 120.1° |
| C18 | C13 | S12 | 119.6° | 120.0° |
| C13 | C18 | H24 | 120.1° | 119.9° |
| C15 | C14 | C13 | 119.2° | 120.1° |
| C15 | C14 | H12 | 120.4° | 119.9° |
| C14 | C15 | H16 | 119.9° | 120.1° |
| C14 | C13 | S12 | 119.3° | 119.9° |
| C13 | C14 | H12 | 120.4° | 120.0° |
| C13 | S12 | O19 | 107.4° | 106.4° |
| C13 | S12 | O20 | 108.1° | 106.4° |
| C13 | S12 | N6 | 108.4° | 107.2° |
| O19 | S12 | O20 | 119.4° | 123.2° |
| O19 | S12 | N6 | 106.7° | 106.4° |
| O20 | S12 | N6 | 106.4° | 106.4° |
| S12 | N6 | C7 | 115.4° | 120.0° |
| S12 | N6 | C5 | 115.3° | 120.0° |
| C49 | O48 | C41 | 118.1° | 117.1° |
| O48 | C49 | H47 | 109.5° | 109.5° |
| O48 | C49 | H48 | 109.4° | 109.5° |
| O48 | C49 | H49 | 109.5° | 109.5° |
| C29 | C28 | C27 | 120.2° | 120.0° |
| C28 | C29 | C24 | 121.2° | 120.0° |
| C29 | C28 | H10 | 119.9° | 120.0° |
| C28 | C29 | H25 | 119.4° | 120.0° |
| C28 | C27 | C26 | 119.4° | 120.0° |
| C27 | C28 | H10 | 119.9° | 120.0° |
| C28 | C27 | H21 | 120.3° | 120.0° |
| C29 | C24 | C8 | 120.4° | 120.0° |
| C29 | C24 | C25 | 118.0° | 120.0° |
| C24 | C29 | H25 | 119.4° | 120.0° |
| C7 | N6 | C5 | 115.6° | 120.0° |
| N6 | C7 | C21 | 115.0° | 109.4° |
| N6 | C7 | H5 | 108.1° | 109.5° |
| N6 | C7 | H6 | 108.1° | 109.5° |
| N6 | C5 | C4 | 108.8° | 109.5° |
| N6 | C5 | H3 | 109.7° | 109.5° |
| N6 | C5 | H4 | 109.6° | 109.4° |
| C7 | C21 | C23 | 108.7° | 109.5° |
| C7 | C21 | C22 | 112.2° | 109.5° |
| C21 | C7 | H5 | 108.1° | 109.5° |
| C21 | C7 | H6 | 108.1° | 109.5° |
| C7 | C21 | H9 | 108.4° | 109.5° |
| C27 | C26 | C25 | 120.3° | 120.0° |
| C26 | C27 | H21 | 120.3° | 120.0° |
| C27 | C26 | H22 | 119.8° | 120.0° |
| O48 | C41 | C42 | 123.1° | 120.0° |
| O48 | C41 | C40 | 116.0° | 120.1° |
| C41 | C42 | C43 | 119.5° | 120.0° |
| C42 | C41 | C40 | 120.9° | 119.9° |
| C41 | C42 | H40 | 120.3° | 120.0° |
| C42 | C43 | C44 | 120.6° | 120.1° |
| C43 | C42 | H40 | 120.2° | 120.0° |
| C42 | C43 | H41 | 119.7° | 120.0° |
| C5 | C4 | C3 | 114.0° | 109.5° |
| C5 | C4 | O9 | 110.9° | 109.5° |
| C5 | C4 | H2 | 108.1° | 109.4° |
| C4 | C5 | H3 | 109.6° | 109.5° |
| C4 | C5 | H4 | 109.6° | 109.5° |
| C23 | C21 | C22 | 110.8° | 109.5° |
| C23 | C21 | H9 | 108.3° | 109.5° |
| C21 | C23 | H18 | 109.5° | 109.4° |
| C21 | C23 | H19 | 109.4° | 109.5° |
| C21 | C23 | H20 | 109.5° | 109.5° |
| C22 | C21 | H9 | 108.4° | 109.5° |
| C21 | C22 | H13 | 109.5° | 109.5° |
| C21 | C22 | H14 | 109.4° | 109.5° |
| C21 | C22 | H15 | 109.5° | 109.5° |
| C8 | C24 | C25 | 121.6° | 120.0° |
| C24 | C8 | C3 | 111.7° | 109.5° |
| C24 | C8 | H7 | 108.9° | 109.4° |
| C24 | C8 | H8 | 108.9° | 109.5° |
| C24 | C25 | C26 | 120.9° | 120.0° |
| C24 | C25 | H17 | 119.6° | 120.0° |
| C41 | C40 | C38 | 118.1° | 120.0° |
| C41 | C40 | C45 | 118.0° | 120.0° |
| C8 | C3 | C4 | 113.4° | 109.5° |
| C8 | C3 | N2 | 110.6° | 109.5° |
| C8 | C3 | H1 | 106.5° | 109.5° |
| C3 | C8 | H7 | 108.9° | 109.4° |
| C3 | C8 | H8 | 108.9° | 109.5° |
| C26 | C25 | H17 | 119.5° | 120.0° |
| C25 | C26 | H22 | 119.9° | 120.0° |
| O10 | C1 | N2 | 125.4° | 120.0° |
| O10 | C1 | O11 | 124.1° | 120.0° |
| C43 | C44 | C45 | 119.4° | 120.1° |
| C44 | C43 | H41 | 119.7° | 119.9° |
| C43 | C44 | H42 | 120.3° | 119.9° |
| C4 | C3 | N2 | 111.7° | 109.5° |
| C3 | C4 | O9 | 106.5° | 109.5° |
| C4 | C3 | H1 | 106.6° | 109.5° |
| C3 | C4 | H2 | 108.0° | 109.5° |
| C3 | N2 | C1 | 123.0° | 120.0° |
| N2 | C3 | H1 | 107.6° | 109.4° |
| C3 | N2 | H11 | 118.5° | 120.0° |
| O9 | C4 | H2 | 109.3° | 109.5° |
| C4 | O9 | H50 | 109.5° | 114.0° |
| N2 | C1 | O11 | 110.6° | 120.0° |
| C1 | N2 | H11 | 118.5° | 119.9° |
| C1 | O11 | C30 | 116.5° | 117.0° |
| C38 | C40 | C45 | 123.9° | 120.0° |
| C40 | C38 | O37 | 108.5° | 109.5° |
| C40 | C38 | C39 | 115.5° | 109.5° |
| C40 | C38 | H37 | 107.1° | 109.6° |
| C40 | C45 | C44 | 121.5° | 120.1° |
| C40 | C45 | H43 | 119.2° | 120.0° |
| C45 | C44 | H42 | 120.3° | 120.0° |
| C44 | C45 | H43 | 119.3° | 119.9° |
| O37 | C38 | C39 | 110.5° | 109.3° |
| C38 | O37 | C36 | 112.1° | 114.2° |
| O37 | C38 | H37 | 108.0° | 109.5° |
| C38 | C39 | C34 | 111.1° | 109.1° |
| C39 | C38 | H37 | 107.0° | 109.5° |
| C38 | C39 | H38 | 109.1° | 109.5° |
| C38 | C39 | H39 | 109.1° | 109.5° |
| O37 | C36 | C35 | 110.7° | 109.4° |
| O37 | C36 | H35 | 109.1° | 109.5° |
| O37 | C36 | H36 | 109.2° | 109.5° |
| O11 | C30 | C31 | 109.9° | 110.0° |
| O11 | C30 | C34 | 107.0° | 110.0° |
| O11 | C30 | H26 | 112.1° | 110.0° |
| C31 | C30 | C34 | 105.8° | 106.5° |
| C30 | C31 | C32 | 106.3° | 104.2° |
| C31 | C30 | H26 | 110.9° | 110.1° |
| C30 | C31 | H27 | 110.3° | 110.4° |
| C30 | C31 | H28 | 110.3° | 110.5° |
| C30 | C34 | C39 | 107.3° | 110.0° |
| C30 | C34 | C35 | 114.3° | 110.1° |
| C30 | C34 | C33 | 101.8° | 107.0° |
| C34 | C30 | H26 | 110.9° | 110.1° |
| C36 | C35 | C34 | 112.2° | 109.2° |
| C36 | C35 | H33 | 108.8° | 109.5° |
| C36 | C35 | H34 | 108.8° | 109.6° |
| C35 | C36 | H35 | 109.2° | 109.6° |
| C35 | C36 | H36 | 109.1° | 109.5° |
| C31 | C32 | C33 | 105.5° | 102.8° |
| C32 | C31 | H27 | 110.3° | 110.5° |
| C32 | C31 | H28 | 110.3° | 110.5° |
| C31 | C32 | H29 | 110.5° | 110.8° |
| C31 | C32 | H30 | 110.4° | 110.7° |
| C39 | C34 | C35 | 108.0° | 110.0° |
| C39 | C34 | C33 | 112.1° | 109.8° |
| C34 | C39 | H38 | 109.1° | 109.5° |
| C34 | C39 | H39 | 109.1° | 109.5° |
| C35 | C34 | C33 | 113.3° | 109.9° |
| C34 | C35 | H33 | 108.8° | 109.5° |
| C34 | C35 | H34 | 108.8° | 109.6° |
| C34 | C33 | C32 | 105.5° | 104.1° |
| C34 | C33 | H31 | 110.4° | 110.6° |
| C34 | C33 | H32 | 110.5° | 110.6° |
| C33 | C32 | H29 | 110.4° | 110.8° |
| C33 | C32 | H30 | 110.5° | 110.7° |
| C32 | C33 | H31 | 110.5° | 110.5° |
| C32 | C33 | H32 | 110.5° | 110.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.5° | 109.4° |
| H13 | C22 | H15 | 109.5° | 109.4° |
| H14 | C22 | H15 | 109.5° | 109.4° |
| H18 | C23 | H19 | 109.5° | 109.4° |
| H18 | C23 | H20 | 109.4° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H27 | C31 | H28 | 109.4° | 110.6° |
| H29 | C32 | H30 | 109.5° | 110.9° |
| H31 | C33 | H32 | 109.5° | 110.5° |
| H33 | C35 | H34 | 109.5° | 109.5° |
| H35 | C36 | H36 | 109.5° | 109.5° |
| H38 | C39 | H39 | 109.5° | 109.6° |
| H44 | C47 | H45 | 109.5° | 109.5° |
| H44 | C47 | H46 | 109.5° | 109.5° |
| H45 | C47 | H46 | 109.5° | 109.4° |
| H47 | C49 | H48 | 109.5° | 109.5° |
| H47 | C49 | H49 | 109.5° | 109.5° |
| H48 | C49 | H49 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C47 | O46 | C16 | C17 | 11.5° | 0.3° |
| C47 | O46 | C16 | C15 | 168.8° | 180.0° |
| O46 | C47 | H44 | H45 | 120.0° | 120.0° |
| O46 | C47 | H44 | H46 | 120.0° | 120.1° |
| O46 | C47 | H45 | H46 | 120.0° | 120.0° |
| O46 | C16 | C17 | C15 | 179.7° | 179.7° |
| O46 | C16 | C17 | C18 | 179.7° | 179.7° |
| O46 | C16 | C15 | C14 | 179.9° | 179.7° |
| O46 | C16 | C15 | H16 | 0.1° | 0.4° |
| O46 | C16 | C17 | H23 | 0.3° | 0.3° |
| C16 | O46 | C47 | H44 | 180.0° | 60.0° |
| C16 | O46 | C47 | H45 | 60.0° | 60.0° |
| C16 | O46 | C47 | H46 | 60.0° | 180.0° |
| C16 | C17 | C18 | H23 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.7° | 0.0° |
| C17 | C16 | C15 | C14 | 0.4° | 0.1° |
| C17 | C16 | C15 | H16 | 179.7° | 180.0° |
| C16 | C17 | C18 | H24 | 179.4° | 180.0° |
| C18 | C17 | C16 | C15 | 0.5° | 0.0° |
| C17 | C18 | C13 | H24 | 180.0° | 179.9° |
| C17 | C18 | C13 | C14 | 0.7° | 0.1° |
| C17 | C18 | C13 | S12 | 179.6° | 180.0° |
| C16 | C15 | C14 | H16 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | H12 | 179.7° | 180.0° |
| C15 | C16 | C17 | H23 | 179.5° | 180.0° |
| C18 | C13 | C14 | C15 | 0.5° | 0.0° |
| C18 | C13 | C14 | S12 | 178.9° | 180.0° |
| C18 | C13 | S12 | O19 | 21.2° | 23.6° |
| C18 | C13 | S12 | O20 | 151.3° | 156.5° |
| C18 | C13 | S12 | N6 | 93.7° | 90.0° |
| C18 | C13 | C14 | H12 | 179.5° | 179.9° |
| C13 | C18 | C17 | H23 | 179.3° | 180.0° |
| C15 | C14 | C13 | H12 | 180.0° | 179.9° |
| C15 | C14 | C13 | S12 | 179.4° | 180.0° |
| C14 | C13 | S12 | O19 | 159.9° | 156.5° |
| C14 | C13 | S12 | O20 | 29.8° | 23.5° |
| C14 | C13 | S12 | N6 | 85.2° | 90.0° |
| C13 | C14 | C15 | H16 | 179.7° | 179.9° |
| C14 | C13 | C18 | H24 | 179.4° | 180.0° |
| C13 | S12 | O19 | O20 | 123.4° | 122.9° |
| C13 | S12 | O19 | N6 | 116.1° | 114.1° |
| C13 | S12 | O20 | N6 | 116.3° | 114.1° |
| C13 | S12 | N6 | C7 | 53.5° | 90.0° |
| C13 | S12 | N6 | C5 | 85.4° | 90.0° |
| S12 | C13 | C14 | H12 | 0.6° | 0.0° |
| S12 | C13 | C18 | H24 | 0.5° | 0.1° |
| O19 | S12 | O20 | N6 | 120.6° | 123.0° |
| O19 | S12 | N6 | C7 | 61.9° | 23.5° |
| O19 | S12 | N6 | C5 | 159.2° | 156.5° |
| O20 | S12 | N6 | C7 | 169.6° | 156.4° |
| O20 | S12 | N6 | C5 | 30.7° | 23.5° |
| S12 | N6 | C7 | C5 | 138.8° | 179.9° |
| S12 | N6 | C7 | C21 | 139.7° | 93.4° |
| S12 | N6 | C5 | C4 | 117.1° | 96.9° |
| S12 | N6 | C5 | H3 | 123.0° | 143.1° |
| S12 | N6 | C5 | H4 | 2.8° | 23.1° |
| S12 | N6 | C7 | H5 | 18.9° | 146.6° |
| S12 | N6 | C7 | H6 | 99.5° | 26.6° |
| C49 | O48 | C41 | C42 | 1.8° | 0.0° |
| C49 | O48 | C41 | C40 | 177.8° | 180.0° |
| O48 | C49 | H47 | H48 | 120.0° | 120.0° |
| O48 | C49 | H47 | H49 | 120.0° | 120.0° |
| O48 | C49 | H48 | H49 | 120.0° | 120.0° |
| C29 | C28 | C27 | H10 | 180.0° | 179.8° |
| C28 | C29 | C24 | H25 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 0.1° | 0.0° |
| C28 | C29 | C24 | C8 | 179.4° | 180.0° |
| C28 | C29 | C24 | C25 | 0.5° | 0.0° |
| C29 | C28 | C27 | H21 | 179.9° | 180.0° |
| C27 | C28 | C29 | C24 | 0.2° | 0.0° |
| C28 | C27 | C26 | H21 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.0° | 0.0° |
| C28 | C27 | C26 | H22 | 180.0° | 180.0° |
| C27 | C28 | C29 | H25 | 179.8° | 180.0° |
| C29 | C24 | C8 | C25 | 178.9° | 180.0° |
| C29 | C24 | C8 | C3 | 67.8° | 85.0° |
| C29 | C24 | C25 | C26 | 0.6° | 0.0° |
| C29 | C24 | C8 | H7 | 52.5° | 155.1° |
| C29 | C24 | C8 | H8 | 171.8° | 35.0° |
| C24 | C29 | C28 | H10 | 179.8° | 179.8° |
| C29 | C24 | C25 | H17 | 179.4° | 180.0° |
| N6 | C7 | C21 | H5 | 120.8° | 120.0° |
| N6 | C7 | C21 | H6 | 120.8° | 120.0° |
| C7 | N6 | C5 | C4 | 104.1° | 83.0° |
| N6 | C7 | C21 | C23 | 57.6° | 65.8° |
| N6 | C7 | C21 | C22 | 179.5° | 174.3° |
| C7 | N6 | C5 | H3 | 15.8° | 37.0° |
| C7 | N6 | C5 | H4 | 136.0° | 157.0° |
| N6 | C7 | H5 | H6 | 117.5° | 120.1° |
| N6 | C7 | C21 | H9 | 59.9° | 54.3° |
| C5 | N6 | C7 | C21 | 81.5° | 86.6° |
| N6 | C5 | C4 | H3 | 119.9° | 120.0° |
| N6 | C5 | C4 | H4 | 119.9° | 119.9° |
| N6 | C5 | C4 | C3 | 73.0° | 175.1° |
| N6 | C5 | C4 | O9 | 166.8° | 65.0° |
| N6 | C5 | C4 | H2 | 47.0° | 55.0° |
| N6 | C5 | H3 | H4 | 120.3° | 119.9° |
| C5 | N6 | C7 | H5 | 157.7° | 33.3° |
| C5 | N6 | C7 | H6 | 39.3° | 153.4° |
| C7 | C21 | C23 | C22 | 123.7° | 120.0° |
| C7 | C21 | C23 | H9 | 117.6° | 120.0° |
| C7 | C21 | C22 | H9 | 119.6° | 120.0° |
| C21 | C7 | H5 | H6 | 117.5° | 120.0° |
| C7 | C21 | C22 | H13 | 180.0° | 60.0° |
| C7 | C21 | C22 | H14 | 60.0° | 180.0° |
| C7 | C21 | C22 | H15 | 60.0° | 60.0° |
| C7 | C21 | C23 | H18 | 180.0° | 68.0° |
| C7 | C21 | C23 | H19 | 60.0° | 172.0° |
| C7 | C21 | C23 | H20 | 60.0° | 52.0° |
| C27 | C26 | C25 | C24 | 0.3° | 0.0° |
| C27 | C26 | C25 | H22 | 180.0° | 180.0° |
| C26 | C27 | C28 | H10 | 179.9° | 179.8° |
| C27 | C26 | C25 | H17 | 179.7° | 180.0° |
| O48 | C41 | C42 | C40 | 179.6° | 180.0° |
| O48 | C41 | C42 | C43 | 179.9° | 180.0° |
| O48 | C41 | C40 | C38 | 0.5° | 0.1° |
| O48 | C41 | C40 | C45 | 179.7° | 179.8° |
| O48 | C41 | C42 | H40 | 0.1° | 0.0° |
| C41 | O48 | C49 | H47 | 180.0° | 60.0° |
| C41 | O48 | C49 | H48 | 60.0° | 60.0° |
| C41 | O48 | C49 | H49 | 60.0° | 180.0° |
| C41 | C42 | C43 | H40 | 180.0° | 179.9° |
| C41 | C42 | C43 | C44 | 0.1° | 0.0° |
| C42 | C41 | C40 | C38 | 179.9° | 180.0° |
| C42 | C41 | C40 | C45 | 0.7° | 0.2° |
| C41 | C42 | C43 | H41 | 179.8° | 180.0° |
| C43 | C42 | C41 | C40 | 0.5° | 0.0° |
| C42 | C43 | C44 | H41 | 180.0° | 180.0° |
| C42 | C43 | C44 | C45 | 0.1° | 0.2° |
| C42 | C43 | C44 | H42 | 179.9° | 180.0° |
| C5 | C4 | C3 | C8 | 64.9° | 65.0° |
| C5 | C4 | C3 | O9 | 122.6° | 120.0° |
| C5 | C4 | C3 | H2 | 120.1° | 120.0° |
| C5 | C4 | C3 | N2 | 169.3° | 175.0° |
| C5 | C4 | O9 | H2 | 119.1° | 119.9° |
| C5 | C4 | C3 | H1 | 52.1° | 55.0° |
| C4 | C5 | H3 | H4 | 120.3° | 120.0° |
| C5 | C4 | O9 | H50 | 180.0° | 60.0° |
| C23 | C21 | C22 | H9 | 118.7° | 120.0° |
| C23 | C21 | C7 | H5 | 63.2° | 54.3° |
| C23 | C21 | C7 | H6 | 178.4° | 174.2° |
| C23 | C21 | C22 | H13 | 58.3° | 60.0° |
| C23 | C21 | C22 | H14 | 61.7° | 60.0° |
| C23 | C21 | C22 | H15 | 178.3° | 180.0° |
| C21 | C23 | H18 | H19 | 120.0° | 120.0° |
| C21 | C23 | H18 | H20 | 120.0° | 120.0° |
| C21 | C23 | H19 | H20 | 120.0° | 120.1° |
| C22 | C21 | C7 | H5 | 59.7° | 65.7° |
| C22 | C21 | C7 | H6 | 58.7° | 54.3° |
| C21 | C22 | H13 | H14 | 120.0° | 120.0° |
| C21 | C22 | H13 | H15 | 120.0° | 120.1° |
| C21 | C22 | H14 | H15 | 120.0° | 120.1° |
| C22 | C21 | C23 | H18 | 56.3° | 172.0° |
| C22 | C21 | C23 | H19 | 176.3° | 52.1° |
| C22 | C21 | C23 | H20 | 63.7° | 68.0° |
| C24 | C8 | C3 | H7 | 120.3° | 119.9° |
| C24 | C8 | C3 | H8 | 120.4° | 120.0° |
| C8 | C24 | C25 | C26 | 179.5° | 180.0° |
| C24 | C8 | C3 | C4 | 178.9° | 174.4° |
| C24 | C8 | C3 | N2 | 54.8° | 65.6° |
| C24 | C8 | C3 | H1 | 61.9° | 54.4° |
| C24 | C8 | H7 | H8 | 119.0° | 120.0° |
| C8 | C24 | C25 | H17 | 0.5° | 0.0° |
| C8 | C24 | C29 | H25 | 0.6° | 0.0° |
| C25 | C24 | C8 | C3 | 111.0° | 95.0° |
| C24 | C25 | C26 | H17 | 180.0° | 180.0° |
| C25 | C24 | C8 | H7 | 128.6° | 24.9° |
| C25 | C24 | C8 | H8 | 9.3° | 145.0° |
| C24 | C25 | C26 | H22 | 179.7° | 180.0° |
| C25 | C24 | C29 | H25 | 179.5° | 180.0° |
| C41 | C40 | C38 | C45 | 179.2° | 179.8° |
| C41 | C40 | C45 | C44 | 0.5° | 0.5° |
| C41 | C40 | C38 | O37 | 79.8° | 155.3° |
| C41 | C40 | C38 | C39 | 155.5° | 84.9° |
| C41 | C40 | C38 | H37 | 36.5° | 35.2° |
| C40 | C41 | C42 | H40 | 179.5° | 179.9° |
| C41 | C40 | C45 | H43 | 179.6° | 179.7° |
| C8 | C3 | C4 | N2 | 125.8° | 120.0° |
| C8 | C3 | C4 | H1 | 116.9° | 120.0° |
| C8 | C3 | N2 | H1 | 116.0° | 119.9° |
| C8 | C3 | C4 | O9 | 57.7° | 55.0° |
| C8 | C3 | N2 | C1 | 112.1° | 104.7° |
| C8 | C3 | C4 | H2 | 175.1° | 175.0° |
| C3 | C8 | H7 | H8 | 119.0° | 120.0° |
| C8 | C3 | N2 | H11 | 67.9° | 75.4° |
| C25 | C26 | C27 | H21 | 180.0° | 180.0° |
| O10 | C1 | N2 | C3 | 8.7° | 4.7° |
| O10 | C1 | N2 | O11 | 180.0° | 179.8° |
| O10 | C1 | O11 | C30 | 9.0° | 4.3° |
| O10 | C1 | N2 | H11 | 171.3° | 175.4° |
| C43 | C44 | C45 | C40 | 0.1° | 0.5° |
| C43 | C44 | C45 | H42 | 180.0° | 179.8° |
| C44 | C43 | C42 | H40 | 179.9° | 179.9° |
| C43 | C44 | C45 | H43 | 179.9° | 179.7° |
| C4 | C3 | N2 | H1 | 116.7° | 120.0° |
| C3 | C4 | O9 | H2 | 116.4° | 120.0° |
| C4 | C3 | N2 | C1 | 120.6° | 135.2° |
| C3 | C4 | C5 | H3 | 167.0° | 55.0° |
| C3 | C4 | C5 | H4 | 46.9° | 65.0° |
| C4 | C3 | C8 | H7 | 58.5° | 65.7° |
| C4 | C3 | C8 | H8 | 60.8° | 54.4° |
| C4 | C3 | N2 | H11 | 59.4° | 44.7° |
| C3 | C4 | O9 | H50 | 55.5° | 60.0° |
| N2 | C3 | C4 | O9 | 68.1° | 65.0° |
| C3 | N2 | C1 | H11 | 180.0° | 179.9° |
| C3 | N2 | C1 | O11 | 171.2° | 175.1° |
| N2 | C3 | C4 | H2 | 49.3° | 55.0° |
| N2 | C3 | C8 | H7 | 175.1° | 54.4° |
| N2 | C3 | C8 | H8 | 65.6° | 174.4° |
| O9 | C4 | C3 | H1 | 174.7° | 175.0° |
| O9 | C4 | C5 | H3 | 46.9° | 175.0° |
| O9 | C4 | C5 | H4 | 73.3° | 55.0° |
| N2 | C1 | O11 | C30 | 171.0° | 175.5° |
| C1 | N2 | C3 | H1 | 3.9° | 15.2° |
| C1 | O11 | C30 | C31 | 85.0° | 85.9° |
| C1 | O11 | C30 | C34 | 160.6° | 157.1° |
| O11 | C1 | N2 | H11 | 8.7° | 4.9° |
| C1 | O11 | C30 | H26 | 38.8° | 35.6° |
| C38 | C40 | C45 | C44 | 179.6° | 179.7° |
| C40 | C38 | O37 | C39 | 127.6° | 119.9° |
| C40 | C38 | O37 | H37 | 115.7° | 120.1° |
| C40 | C38 | C39 | H37 | 119.1° | 120.1° |
| C40 | C38 | O37 | C36 | 170.5° | 178.6° |
| C40 | C38 | C39 | C34 | 178.4° | 176.9° |
| C40 | C38 | C39 | H38 | 61.3° | 63.2° |
| C40 | C38 | C39 | H39 | 58.2° | 57.0° |
| C38 | C40 | C45 | H43 | 0.4° | 0.1° |
| C40 | C45 | C44 | H43 | 180.0° | 179.8° |
| C45 | C40 | C38 | O37 | 99.4° | 24.9° |
| C45 | C40 | C38 | C39 | 25.3° | 94.9° |
| C45 | C40 | C38 | H37 | 144.3° | 145.0° |
| C40 | C45 | C44 | H42 | 179.9° | 179.7° |
| C45 | C44 | C43 | H41 | 180.0° | 179.7° |
| O37 | C38 | C39 | H37 | 117.3° | 120.0° |
| C38 | O37 | C36 | C35 | 60.4° | 61.5° |
| O37 | C38 | C39 | C34 | 58.0° | 57.0° |
| C38 | O37 | C36 | H35 | 59.8° | 178.5° |
| C38 | O37 | C36 | H36 | 179.4° | 58.4° |
| O37 | C38 | C39 | H38 | 62.3° | 176.8° |
| O37 | C38 | C39 | H39 | 178.2° | 62.9° |
| C39 | C38 | O37 | C36 | 61.9° | 61.5° |
| C38 | C39 | C34 | C30 | 71.4° | 65.4° |
| C38 | C39 | C34 | H38 | 120.3° | 119.9° |
| C38 | C39 | C34 | H39 | 120.2° | 119.9° |
| C38 | C39 | C34 | C35 | 52.2° | 56.1° |
| C38 | C39 | C34 | C33 | 177.7° | 177.1° |
| C38 | C39 | H38 | H39 | 119.3° | 120.2° |
| O37 | C36 | C35 | H35 | 120.2° | 120.0° |
| O37 | C36 | C35 | H36 | 120.2° | 119.9° |
| O37 | C36 | C35 | C34 | 55.7° | 56.9° |
| O37 | C36 | C35 | H33 | 176.1° | 63.0° |
| O37 | C36 | C35 | H34 | 64.7° | 176.9° |
| O37 | C36 | H35 | H36 | 119.4° | 120.0° |
| C36 | O37 | C38 | H37 | 54.8° | 58.4° |
| O11 | C30 | C31 | C34 | 115.2° | 119.2° |
| O11 | C30 | C31 | H26 | 124.5° | 121.4° |
| O11 | C30 | C34 | H26 | 122.5° | 121.5° |
| O11 | C30 | C31 | C32 | 94.1° | 142.9° |
| O11 | C30 | C34 | C39 | 161.3° | 121.3° |
| O11 | C30 | C34 | C35 | 41.7° | 0.1° |
| O11 | C30 | C34 | C33 | 80.8° | 119.4° |
| O11 | C30 | C31 | H27 | 146.4° | 98.5° |
| O11 | C30 | C31 | H28 | 25.5° | 24.2° |
| C31 | C30 | C34 | H26 | 120.3° | 119.3° |
| C30 | C31 | C32 | H27 | 119.5° | 118.6° |
| C30 | C31 | C32 | H28 | 119.5° | 118.7° |
| C31 | C30 | C34 | C39 | 81.5° | 119.4° |
| C31 | C30 | C34 | C35 | 158.8° | 119.1° |
| C31 | C30 | C34 | C33 | 36.4° | 0.2° |
| C30 | C31 | C32 | C33 | 2.8° | 37.8° |
| C30 | C31 | H27 | H28 | 121.4° | 122.6° |
| C30 | C31 | C32 | H29 | 116.5° | 80.6° |
| C30 | C31 | C32 | H30 | 122.2° | 156.0° |
| C30 | C34 | C35 | C36 | 68.0° | 65.4° |
| C34 | C30 | C31 | C32 | 21.2° | 23.6° |
| C30 | C34 | C39 | C35 | 123.6° | 121.4° |
| C30 | C34 | C39 | C33 | 110.9° | 117.5° |
| C30 | C34 | C35 | C33 | 115.9° | 117.5° |
| C30 | C34 | C33 | C32 | 38.2° | 23.4° |
| C34 | C30 | C31 | H27 | 98.4° | 142.3° |
| C34 | C30 | C31 | H28 | 140.7° | 95.1° |
| C30 | C34 | C33 | H31 | 81.1° | 142.0° |
| C30 | C34 | C33 | H32 | 157.6° | 95.3° |
| C30 | C34 | C35 | H33 | 52.4° | 174.7° |
| C30 | C34 | C35 | H34 | 171.6° | 54.6° |
| C30 | C34 | C39 | H38 | 168.3° | 54.5° |
| C30 | C34 | C39 | H39 | 48.8° | 174.7° |
| C36 | C35 | C34 | C39 | 51.3° | 56.0° |
| C36 | C35 | C34 | H33 | 120.4° | 119.9° |
| C36 | C35 | C34 | H34 | 120.4° | 120.0° |
| C36 | C35 | C34 | C33 | 176.0° | 177.1° |
| C36 | C35 | H33 | H34 | 118.7° | 120.2° |
| C35 | C36 | H35 | H36 | 119.4° | 120.1° |
| C31 | C32 | C33 | C34 | 25.7° | 37.7° |
| C31 | C32 | C33 | H29 | 119.4° | 118.4° |
| C31 | C32 | C33 | H30 | 119.4° | 118.2° |
| C32 | C31 | C30 | H26 | 141.5° | 95.7° |
| C32 | C31 | H27 | H28 | 121.5° | 122.7° |
| C31 | C32 | H29 | H30 | 121.8° | 123.3° |
| C31 | C32 | C33 | H31 | 93.7° | 156.4° |
| C31 | C32 | C33 | H32 | 145.1° | 81.1° |
| C39 | C34 | C35 | C33 | 124.8° | 121.0° |
| C39 | C34 | C33 | C32 | 76.1° | 96.0° |
| C39 | C34 | C30 | H26 | 38.8° | 0.1° |
| C39 | C34 | C33 | H31 | 164.5° | 22.6° |
| C39 | C34 | C33 | H32 | 43.3° | 145.2° |
| C39 | C34 | C35 | H33 | 171.6° | 63.9° |
| C39 | C34 | C35 | H34 | 69.1° | 176.0° |
| C34 | C39 | C38 | H37 | 59.4° | 63.0° |
| C34 | C39 | H38 | H39 | 119.3° | 120.2° |
| C35 | C34 | C33 | C32 | 161.4° | 142.8° |
| C35 | C34 | C30 | H26 | 80.8° | 121.6° |
| C35 | C34 | C33 | H31 | 42.0° | 98.6° |
| C35 | C34 | C33 | H32 | 79.2° | 24.1° |
| C34 | C35 | H33 | H34 | 118.8° | 120.1° |
| C34 | C35 | C36 | H35 | 64.5° | 176.9° |
| C34 | C35 | C36 | H36 | 175.9° | 63.0° |
| C35 | C34 | C39 | H38 | 68.1° | 175.9° |
| C35 | C34 | C39 | H39 | 172.4° | 63.9° |
| C34 | C33 | C32 | H31 | 119.4° | 118.7° |
| C34 | C33 | C32 | H32 | 119.4° | 118.8° |
| C33 | C34 | C30 | H26 | 156.7° | 119.1° |
| C34 | C33 | C32 | H29 | 93.7° | 80.7° |
| C34 | C33 | C32 | H30 | 145.1° | 155.9° |
| C34 | C33 | H31 | H32 | 121.9° | 122.8° |
| C33 | C34 | C35 | H33 | 63.6° | 57.2° |
| C33 | C34 | C35 | H34 | 55.6° | 62.9° |
| C33 | C34 | C39 | H38 | 57.4° | 63.0° |
| C33 | C34 | C39 | H39 | 62.1° | 57.2° |
| C33 | C32 | C31 | H27 | 122.4° | 156.4° |
| C33 | C32 | C31 | H28 | 116.7° | 80.9° |
| C33 | C32 | H29 | H30 | 121.8° | 123.3° |
| C32 | C33 | H31 | H32 | 121.9° | 122.5° |
| H1 | C3 | C4 | H2 | 68.0° | 65.0° |
| H1 | C3 | C8 | H7 | 58.5° | 174.3° |
| H1 | C3 | C8 | H8 | 177.8° | 65.6° |
| H1 | C3 | N2 | H11 | 176.1° | 164.7° |
| H2 | C4 | C5 | H3 | 72.9° | 65.0° |
| H2 | C4 | C5 | H4 | 166.9° | 174.9° |
| H2 | C4 | O9 | H50 | 61.0° | 180.0° |
| H5 | C7 | C21 | H9 | 179.2° | 174.3° |
| H6 | C7 | C21 | H9 | 60.9° | 65.7° |
| H9 | C21 | C22 | H13 | 60.4° | 180.0° |
| H9 | C21 | C22 | H14 | 179.6° | 60.0° |
| H9 | C21 | C22 | H15 | 59.6° | 60.0° |
| H9 | C21 | C23 | H18 | 62.4° | 52.0° |
| H9 | C21 | C23 | H19 | 57.5° | 67.9° |
| H9 | C21 | C23 | H20 | 177.6° | 172.0° |
| H10 | C28 | C27 | H21 | 0.0° | 0.2° |
| H10 | C28 | C29 | H25 | 0.2° | 0.3° |
| H12 | C14 | C15 | H16 | 0.3° | 0.1° |
| H13 | C22 | H14 | H15 | 120.0° | 119.9° |
| H17 | C25 | C26 | H22 | 0.3° | 0.0° |
| H18 | C23 | H19 | H20 | 120.0° | 120.0° |
| H21 | C27 | C26 | H22 | 0.0° | 0.0° |
| H23 | C17 | C18 | H24 | 0.6° | 0.0° |
| H26 | C30 | C31 | H27 | 21.9° | 23.0° |
| H26 | C30 | C31 | H28 | 99.0° | 145.6° |
| H27 | C31 | C32 | H29 | 3.0° | 38.0° |
| H27 | C31 | C32 | H30 | 118.2° | 85.3° |
| H28 | C31 | C32 | H29 | 124.0° | 160.8° |
| H28 | C31 | C32 | H30 | 2.7° | 37.4° |
| H29 | C32 | C33 | H31 | 146.9° | 38.0° |
| H29 | C32 | C33 | H32 | 25.7° | 160.5° |
| H30 | C32 | C33 | H31 | 25.7° | 85.4° |
| H30 | C32 | C33 | H32 | 95.6° | 37.1° |
| H33 | C35 | C36 | H35 | 55.9° | 57.0° |
| H33 | C35 | C36 | H36 | 63.7° | 177.1° |
| H34 | C35 | C36 | H35 | 175.1° | 63.1° |
| H34 | C35 | C36 | H36 | 55.5° | 57.0° |
| H37 | C38 | C39 | H38 | 179.6° | 56.9° |
| H37 | C38 | C39 | H39 | 60.9° | 177.1° |
| H40 | C42 | C43 | H41 | 0.1° | 0.0° |
| H41 | C43 | C44 | H42 | 0.0° | 0.1° |
| H42 | C44 | C45 | H43 | 0.1° | 0.1° |
| H44 | C47 | H45 | H46 | 120.0° | 120.0° |
| H47 | C49 | H48 | H49 | 120.0° | 120.0° |
