A1JK2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O43 | C42 | sing | 1.43Å | 1.42Å | |
| O45 | C44 | sing | 1.43Å | 1.42Å | |
| C42 | C44 | sing | 1.55Å | 1.53Å | |
| C42 | C41 | sing | 1.54Å | 1.53Å | |
| O59 | P38 | doub | 1.48Å | 1.48Å | |
| C44 | C46 | sing | 1.55Å | 1.53Å | |
| O39 | P38 | sing | 1.61Å | 1.58Å | |
| O39 | C40 | sing | 1.43Å | 1.44Å | |
| P38 | O58 | sing | 1.61Å | 1.49Å | |
| P38 | O37 | sing | 1.61Å | 1.59Å | |
| C41 | C40 | sing | 1.53Å | 1.50Å | |
| C41 | O57 | sing | 1.44Å | 1.45Å | |
| C46 | O57 | sing | 1.44Å | 1.42Å | |
| C46 | N47 | sing | 1.47Å | 1.45Å | |
| O60 | P36 | doub | 1.48Å | 1.48Å | |
| O35 | P36 | sing | 1.61Å | 1.61Å | |
| O35 | C34 | sing | 1.43Å | 1.44Å | |
| O37 | P36 | sing | 1.61Å | 1.60Å | |
| N47 | C56 | sing | 1.36Å | 1.37Å | Aromatic |
| N47 | C48 | sing | 1.37Å | 1.37Å | Aromatic |
| P36 | O61 | sing | 1.61Å | 1.48Å | |
| N28 | N29 | doub | 1.29Å | 1.32Å | Aromatic |
| N28 | C27 | sing | 1.34Å | 1.35Å | Aromatic |
| C34 | C33 | sing | 1.53Å | 1.51Å | |
| N29 | N30 | sing | 1.29Å | 1.35Å | Aromatic |
| N49 | C48 | doub | 1.33Å | 1.34Å | Aromatic |
| N49 | C50 | sing | 1.32Å | 1.34Å | Aromatic |
| C33 | O32 | sing | 1.44Å | 1.44Å | |
| C33 | C62 | sing | 1.55Å | 1.53Å | |
| C56 | N55 | doub | 1.30Å | 1.31Å | Aromatic |
| C48 | C54 | sing | 1.41Å | 1.39Å | Aromatic |
| O32 | C31 | sing | 1.44Å | 1.41Å | |
| O63 | C62 | sing | 1.43Å | 1.43Å | |
| C50 | N51 | doub | 1.32Å | 1.34Å | Aromatic |
| C62 | C64 | sing | 1.55Å | 1.54Å | |
| C27 | C26 | doub | 1.35Å | 1.37Å | Aromatic |
| N55 | C54 | sing | 1.36Å | 1.39Å | Aromatic |
| N30 | C31 | sing | 1.46Å | 1.47Å | |
| N30 | C26 | sing | 1.35Å | 1.36Å | Aromatic |
| C54 | C52 | doub | 1.41Å | 1.41Å | Aromatic |
| C31 | C64 | sing | 1.54Å | 1.53Å | |
| N51 | C52 | sing | 1.33Å | 1.35Å | Aromatic |
| C26 | C25 | sing | 1.51Å | 1.49Å | |
| C52 | N53 | sing | 1.38Å | 1.34Å | |
| C64 | O65 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | sing | 1.51Å | 1.46Å | |
| C19 | C66 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | O24 | sing | 1.43Å | 1.43Å | |
| C23 | C66 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | O24 | sing | 1.36Å | 1.37Å | |
| C17 | S67 | sing | 1.76Å | 1.73Å | Aromatic |
| C17 | C16 | doub | 1.33Å | 1.36Å | Aromatic |
| S67 | C14 | sing | 1.71Å | 1.74Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.38Å | Aromatic |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C14 | N15 | doub | 1.30Å | 1.31Å | Aromatic |
| C14 | N13 | sing | 1.39Å | 1.38Å | |
| C2 | N13 | sing | 1.35Å | 1.37Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | S4 | sing | 1.81Å | 1.84Å | |
| S4 | C5 | sing | 1.76Å | 1.76Å | |
| N6 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| N6 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N12 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| N12 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C33 | H16 | sing | 1.09Å | 1.10Å | |
| C34 | H17 | sing | 1.09Å | 1.10Å | |
| C34 | H18 | sing | 1.09Å | 1.10Å | |
| C40 | H19 | sing | 1.09Å | 1.10Å | |
| C40 | H20 | sing | 1.09Å | 1.10Å | |
| C41 | H21 | sing | 1.09Å | 1.10Å | |
| C42 | H22 | sing | 1.09Å | 1.10Å | |
| C44 | H23 | sing | 1.09Å | 1.10Å | |
| C46 | H24 | sing | 1.09Å | 1.10Å | |
| C50 | H25 | sing | 1.08Å | 1.08Å | |
| C56 | H26 | sing | 1.08Å | 1.08Å | |
| C62 | H27 | sing | 1.09Å | 1.10Å | |
| C64 | H28 | sing | 1.09Å | 1.10Å | |
| C66 | H29 | sing | 1.08Å | 1.08Å | |
| C8 | H30 | sing | 1.09Å | 1.10Å | |
| C8 | H31 | sing | 1.09Å | 1.10Å | |
| C8 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H33 | sing | 1.08Å | 1.08Å | |
| N13 | H34 | sing | 0.97Å | 1.00Å | |
| N53 | H35 | sing | 0.97Å | 1.00Å | |
| N53 | H36 | sing | 0.97Å | 1.00Å | |
| O43 | H37 | sing | 0.97Å | 0.95Å | |
| O45 | H38 | sing | 0.97Å | 0.95Å | |
| O58 | H39 | sing | 0.97Å | 0.95Å | |
| O61 | H40 | sing | 0.97Å | 0.95Å | |
| O63 | H41 | sing | 0.97Å | 0.95Å | |
| O65 | H42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O43 | C42 | C44 | 113.8° | 110.5° |
| O43 | C42 | C41 | 106.7° | 110.5° |
| O43 | C42 | H22 | 112.2° | 110.5° |
| C42 | O43 | H37 | 109.5° | 114.0° |
| O45 | C44 | C42 | 112.3° | 110.9° |
| O45 | C44 | C46 | 110.6° | 110.9° |
| O45 | C44 | H23 | 111.9° | 110.8° |
| C44 | O45 | H38 | 109.5° | 114.0° |
| C44 | C42 | C41 | 102.5° | 104.2° |
| C42 | C44 | C46 | 100.9° | 102.1° |
| C44 | C42 | H22 | 110.5° | 110.5° |
| C42 | C44 | H23 | 110.3° | 110.9° |
| C42 | C41 | C40 | 114.7° | 109.9° |
| C42 | C41 | O57 | 106.6° | 107.3° |
| C42 | C41 | H21 | 107.9° | 110.0° |
| C41 | C42 | H22 | 110.6° | 110.5° |
| O59 | P38 | O39 | 109.1° | 109.4° |
| O59 | P38 | O58 | 120.1° | 109.5° |
| O59 | P38 | O37 | 107.3° | 109.5° |
| C44 | C46 | O57 | 105.8° | 103.5° |
| C44 | C46 | N47 | 115.5° | 110.6° |
| C46 | C44 | H23 | 110.3° | 110.9° |
| C44 | C46 | H24 | 108.6° | 110.6° |
| P38 | O39 | C40 | 117.5° | 123.0° |
| O39 | P38 | O58 | 110.8° | 109.5° |
| O39 | P38 | O37 | 100.2° | 109.5° |
| O39 | C40 | C41 | 103.3° | 109.5° |
| O39 | C40 | H19 | 111.0° | 109.5° |
| O39 | C40 | H20 | 111.0° | 109.5° |
| O58 | P38 | O37 | 107.5° | 109.5° |
| P38 | O58 | H39 | 109.5° | 114.0° |
| P38 | O37 | P36 | 130.2° | 134.0° |
| C40 | C41 | O57 | 110.4° | 109.9° |
| C41 | C40 | H19 | 111.0° | 109.4° |
| C41 | C40 | H20 | 111.0° | 109.5° |
| C40 | C41 | H21 | 108.2° | 109.9° |
| C41 | O57 | C46 | 109.7° | 107.0° |
| O57 | C41 | H21 | 109.0° | 109.9° |
| O57 | C46 | N47 | 107.1° | 110.6° |
| O57 | C46 | H24 | 110.2° | 110.6° |
| C46 | N47 | C56 | 127.3° | 126.3° |
| C46 | N47 | C48 | 126.0° | 126.3° |
| N47 | C46 | H24 | 109.6° | 110.7° |
| O60 | P36 | O35 | 107.5° | 109.5° |
| O60 | P36 | O37 | 109.4° | 109.5° |
| O60 | P36 | O61 | 120.4° | 109.5° |
| P36 | O35 | C34 | 119.1° | 123.0° |
| O35 | P36 | O37 | 102.3° | 109.5° |
| O35 | P36 | O61 | 108.3° | 109.5° |
| O35 | C34 | C33 | 108.0° | 109.5° |
| O35 | C34 | H17 | 109.8° | 109.5° |
| O35 | C34 | H18 | 109.8° | 109.5° |
| O37 | P36 | O61 | 107.4° | 109.4° |
| C56 | N47 | C48 | 105.7° | 107.5° |
| N47 | C56 | N55 | 114.1° | 110.0° |
| N47 | C56 | H26 | 123.0° | 125.0° |
| N47 | C48 | N49 | 127.4° | 135.0° |
| N47 | C48 | C54 | 106.0° | 106.0° |
| P36 | O61 | H40 | 109.5° | 114.0° |
| N29 | N28 | C27 | 108.9° | 108.9° |
| N28 | N29 | N30 | 106.8° | 110.2° |
| N28 | C27 | C26 | 109.5° | 106.5° |
| N28 | C27 | H14 | 125.3° | 126.8° |
| C34 | C33 | O32 | 108.9° | 110.6° |
| C34 | C33 | C62 | 115.3° | 110.7° |
| C34 | C33 | H16 | 108.3° | 110.7° |
| C33 | C34 | H17 | 109.8° | 109.4° |
| C33 | C34 | H18 | 109.8° | 109.5° |
| N29 | N30 | C31 | 118.9° | 125.9° |
| N29 | N30 | C26 | 111.1° | 108.2° |
| C48 | N49 | C50 | 111.1° | 120.7° |
| N49 | C48 | C54 | 126.6° | 119.0° |
| N49 | C50 | N51 | 128.7° | 122.5° |
| N49 | C50 | H25 | 115.7° | 118.7° |
| O32 | C33 | C62 | 107.0° | 103.5° |
| C33 | O32 | C31 | 110.3° | 107.0° |
| O32 | C33 | H16 | 109.2° | 110.6° |
| C33 | C62 | O63 | 111.0° | 110.9° |
| C33 | C62 | C64 | 103.5° | 102.1° |
| C62 | C33 | H16 | 108.0° | 110.6° |
| C33 | C62 | H27 | 108.5° | 110.9° |
| C56 | N55 | C54 | 103.8° | 109.4° |
| N55 | C56 | H26 | 123.0° | 125.0° |
| C48 | C54 | N55 | 110.5° | 107.1° |
| C48 | C54 | C52 | 117.1° | 118.2° |
| O32 | C31 | N30 | 109.1° | 110.0° |
| O32 | C31 | C64 | 106.0° | 107.3° |
| O32 | C31 | H15 | 109.8° | 109.9° |
| O63 | C62 | C64 | 115.1° | 110.9° |
| O63 | C62 | H27 | 110.0° | 110.8° |
| C62 | O63 | H41 | 109.5° | 114.0° |
| C50 | N51 | C52 | 118.9° | 121.2° |
| N51 | C50 | H25 | 115.6° | 118.8° |
| C62 | C64 | C31 | 102.2° | 104.1° |
| C62 | C64 | O65 | 114.4° | 110.5° |
| C64 | C62 | H27 | 108.5° | 110.9° |
| C62 | C64 | H28 | 108.5° | 110.5° |
| C27 | C26 | N30 | 103.8° | 106.2° |
| C27 | C26 | C25 | 128.7° | 126.9° |
| C26 | C27 | H14 | 125.2° | 126.7° |
| N55 | C54 | C52 | 132.4° | 134.7° |
| C31 | N30 | C26 | 129.8° | 125.9° |
| N30 | C31 | C64 | 114.5° | 109.9° |
| N30 | C31 | H15 | 109.1° | 109.9° |
| N30 | C26 | C25 | 127.5° | 126.9° |
| C54 | C52 | N51 | 117.6° | 118.4° |
| C54 | C52 | N53 | 123.8° | 120.8° |
| C31 | C64 | O65 | 112.6° | 110.5° |
| C64 | C31 | H15 | 108.3° | 109.9° |
| C31 | C64 | H28 | 108.6° | 110.5° |
| N51 | C52 | N53 | 118.6° | 120.8° |
| C26 | C25 | O24 | 107.1° | 109.5° |
| C26 | C25 | H12 | 110.1° | 109.5° |
| C26 | C25 | H13 | 110.1° | 109.5° |
| C52 | N53 | H35 | 109.5° | 120.0° |
| C52 | N53 | H36 | 109.5° | 120.0° |
| O65 | C64 | H28 | 110.1° | 110.6° |
| C64 | O65 | H42 | 109.5° | 114.0° |
| C20 | C21 | C22 | 120.5° | 120.1° |
| C21 | C20 | C19 | 120.7° | 120.1° |
| C21 | C20 | H9 | 119.6° | 120.0° |
| C20 | C21 | H10 | 119.7° | 119.9° |
| C21 | C22 | C23 | 119.0° | 120.0° |
| C22 | C21 | H10 | 119.8° | 120.0° |
| C21 | C22 | H11 | 120.5° | 120.0° |
| C20 | C19 | C18 | 120.7° | 119.9° |
| C20 | C19 | C66 | 118.9° | 120.1° |
| C19 | C20 | H9 | 119.7° | 120.0° |
| C22 | C23 | C66 | 120.8° | 119.9° |
| C22 | C23 | O24 | 124.2° | 120.1° |
| C23 | C22 | H11 | 120.5° | 120.0° |
| C19 | C18 | C17 | 114.4° | 109.5° |
| C18 | C19 | C66 | 120.3° | 120.0° |
| C19 | C18 | H7 | 108.2° | 109.5° |
| C19 | C18 | H8 | 108.2° | 109.5° |
| C18 | C17 | S67 | 122.2° | 126.0° |
| C18 | C17 | C16 | 128.8° | 125.9° |
| C17 | C18 | H7 | 108.2° | 109.5° |
| C17 | C18 | H8 | 108.2° | 109.5° |
| C19 | C66 | C23 | 120.1° | 120.0° |
| C19 | C66 | H29 | 120.0° | 120.0° |
| C25 | O24 | C23 | 120.2° | 117.0° |
| O24 | C25 | H12 | 110.1° | 109.5° |
| O24 | C25 | H13 | 110.1° | 109.5° |
| C66 | C23 | O24 | 115.0° | 120.1° |
| C23 | C66 | H29 | 119.9° | 120.0° |
| S67 | C17 | C16 | 109.0° | 108.1° |
| C17 | S67 | C14 | 89.3° | 90.3° |
| C17 | C16 | N15 | 117.2° | 114.5° |
| C17 | C16 | H6 | 121.4° | 122.7° |
| S67 | C14 | N15 | 115.0° | 110.1° |
| S67 | C14 | N13 | 124.7° | 124.9° |
| C16 | N15 | C14 | 109.6° | 116.9° |
| N15 | C16 | H6 | 121.4° | 122.7° |
| O1 | C2 | N13 | 122.5° | 120.0° |
| O1 | C2 | C3 | 122.3° | 120.0° |
| N15 | C14 | N13 | 120.1° | 124.9° |
| C14 | N13 | C2 | 124.7° | 120.0° |
| C14 | N13 | H34 | 117.7° | 120.0° |
| N13 | C2 | C3 | 115.1° | 120.0° |
| C2 | N13 | H34 | 117.7° | 120.0° |
| C2 | C3 | S4 | 119.3° | 109.5° |
| C2 | C3 | H1 | 107.0° | 109.5° |
| C2 | C3 | H2 | 107.0° | 109.5° |
| C3 | S4 | C5 | 102.7° | 100.0° |
| S4 | C3 | H1 | 107.0° | 109.5° |
| S4 | C3 | H2 | 107.0° | 109.5° |
| S4 | C5 | N6 | 116.0° | 119.2° |
| S4 | C5 | N12 | 116.1° | 119.3° |
| C5 | N6 | C7 | 115.6° | 120.8° |
| N6 | C5 | N12 | 127.8° | 121.5° |
| N6 | C7 | C8 | 116.6° | 120.4° |
| N6 | C7 | C9 | 121.2° | 119.2° |
| C5 | N12 | C10 | 115.5° | 120.8° |
| C8 | C7 | C9 | 122.2° | 120.4° |
| C7 | C8 | H30 | 109.5° | 109.5° |
| C7 | C8 | H31 | 109.5° | 109.5° |
| C7 | C8 | H32 | 109.5° | 109.5° |
| C7 | C9 | C10 | 118.5° | 118.6° |
| C7 | C9 | H33 | 120.8° | 120.7° |
| N12 | C10 | C9 | 121.3° | 119.2° |
| N12 | C10 | C11 | 116.7° | 120.4° |
| C9 | C10 | C11 | 122.0° | 120.4° |
| C10 | C9 | H33 | 120.7° | 120.8° |
| C10 | C11 | H3 | 109.5° | 109.4° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C10 | C11 | H5 | 109.5° | 109.5° |
| H1 | C3 | H2 | 109.4° | 109.5° |
| H3 | C11 | H4 | 109.4° | 109.5° |
| H3 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H12 | C25 | H13 | 109.5° | 109.4° |
| H17 | C34 | H18 | 109.5° | 109.4° |
| H19 | C40 | H20 | 109.5° | 109.4° |
| H30 | C8 | H31 | 109.5° | 109.4° |
| H30 | C8 | H32 | 109.5° | 109.5° |
| H31 | C8 | H32 | 109.5° | 109.5° |
| H35 | N53 | H36 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O43 | C42 | C44 | O45 | 38.5° | 20.4° |
| O43 | C42 | C44 | C41 | 114.8° | 118.6° |
| O43 | C42 | C44 | H22 | 127.3° | 122.7° |
| O43 | C42 | C41 | H22 | 122.3° | 122.6° |
| O43 | C42 | C44 | C46 | 79.3° | 97.8° |
| O43 | C42 | C41 | C40 | 141.5° | 119.9° |
| O43 | C42 | C41 | O57 | 96.0° | 120.7° |
| O43 | C42 | C41 | H21 | 20.9° | 1.2° |
| O43 | C42 | C44 | H23 | 164.1° | 144.0° |
| O45 | C44 | C42 | C46 | 117.8° | 118.2° |
| O45 | C44 | C42 | H23 | 125.6° | 123.6° |
| O45 | C44 | C42 | C41 | 153.3° | 139.1° |
| O45 | C44 | C46 | H23 | 124.3° | 123.6° |
| O45 | C44 | C46 | O57 | 155.2° | 155.2° |
| O45 | C44 | C46 | N47 | 86.6° | 86.3° |
| O45 | C44 | C42 | H22 | 88.8° | 102.3° |
| O45 | C44 | C46 | H24 | 36.9° | 36.7° |
| C44 | C42 | C41 | H22 | 117.9° | 118.7° |
| C42 | C44 | C46 | H23 | 116.6° | 118.2° |
| C44 | C42 | C41 | C40 | 98.6° | 121.4° |
| C44 | C42 | C41 | O57 | 23.8° | 2.0° |
| C42 | C44 | C46 | O57 | 36.1° | 37.0° |
| C42 | C44 | C46 | N47 | 154.4° | 155.5° |
| C44 | C42 | C41 | H21 | 140.7° | 117.5° |
| C42 | C44 | C46 | H24 | 82.1° | 81.5° |
| C44 | C42 | O43 | H37 | 180.0° | 61.5° |
| C42 | C44 | O45 | H38 | 180.0° | 61.5° |
| C41 | C42 | C44 | C46 | 35.5° | 20.9° |
| C42 | C41 | C40 | O39 | 63.3° | 175.7° |
| C42 | C41 | C40 | O57 | 120.4° | 117.8° |
| C42 | C41 | C40 | H21 | 120.5° | 121.2° |
| C42 | C41 | O57 | H21 | 116.2° | 119.6° |
| C42 | C41 | O57 | C46 | 1.2° | 26.5° |
| C42 | C41 | C40 | H19 | 177.7° | 55.7° |
| C42 | C41 | C40 | H20 | 55.7° | 64.2° |
| C41 | C42 | C44 | H23 | 81.2° | 97.4° |
| C41 | C42 | O43 | H37 | 67.7° | 176.2° |
| O59 | P38 | O39 | O58 | 134.4° | 120.0° |
| O59 | P38 | O39 | O37 | 112.4° | 120.0° |
| O59 | P38 | O39 | C40 | 179.4° | 55.0° |
| O59 | P38 | O58 | O37 | 122.8° | 120.0° |
| O59 | P38 | O37 | P36 | 31.1° | 45.1° |
| O59 | P38 | O58 | H39 | 0.0° | 180.0° |
| C44 | C46 | O57 | C41 | 22.3° | 40.1° |
| C44 | C46 | O57 | N47 | 123.7° | 118.5° |
| C44 | C46 | O57 | H24 | 117.2° | 118.5° |
| C44 | C46 | N47 | H24 | 122.9° | 122.9° |
| C44 | C46 | N47 | C56 | 46.8° | 95.0° |
| C44 | C46 | N47 | C48 | 146.1° | 85.0° |
| C46 | C44 | C42 | H22 | 153.5° | 139.5° |
| C46 | C44 | O45 | H38 | 68.1° | 174.2° |
| O39 | P38 | O58 | O37 | 108.5° | 120.0° |
| P38 | O39 | C40 | C41 | 174.2° | 180.0° |
| O39 | P38 | O37 | P36 | 82.7° | 165.0° |
| P38 | O39 | C40 | H19 | 66.8° | 60.0° |
| P38 | O39 | C40 | H20 | 55.2° | 59.9° |
| O39 | P38 | O58 | H39 | 128.6° | 60.0° |
| C40 | O39 | P38 | O58 | 46.2° | 65.0° |
| C40 | O39 | P38 | O37 | 67.0° | 175.0° |
| O39 | C40 | C41 | H19 | 119.0° | 120.0° |
| O39 | C40 | C41 | H20 | 119.0° | 120.1° |
| O39 | C40 | C41 | O57 | 176.3° | 66.5° |
| O39 | C40 | H19 | H20 | 122.9° | 120.0° |
| O39 | C40 | C41 | H21 | 57.2° | 54.5° |
| O58 | P38 | O37 | P36 | 161.6° | 75.0° |
| P38 | O37 | P36 | O60 | 42.1° | 44.9° |
| P38 | O37 | P36 | O35 | 71.7° | 165.0° |
| P38 | O37 | P36 | O61 | 174.4° | 75.0° |
| O37 | P38 | O58 | H39 | 122.8° | 60.0° |
| C40 | C41 | O57 | H21 | 118.6° | 121.0° |
| C40 | C41 | O57 | C46 | 124.0° | 145.9° |
| C41 | C40 | H19 | H20 | 122.9° | 120.0° |
| C40 | C41 | C42 | H22 | 19.2° | 2.7° |
| C41 | O57 | C46 | N47 | 146.0° | 158.6° |
| O57 | C41 | C40 | H19 | 57.3° | 173.5° |
| O57 | C41 | C40 | H20 | 64.7° | 53.6° |
| O57 | C41 | C42 | H22 | 141.7° | 116.7° |
| C41 | O57 | C46 | H24 | 94.9° | 78.4° |
| O57 | C46 | N47 | H24 | 119.5° | 123.0° |
| O57 | C46 | N47 | C56 | 70.8° | 19.1° |
| O57 | C46 | N47 | C48 | 96.3° | 160.9° |
| C46 | O57 | C41 | H21 | 117.4° | 93.1° |
| O57 | C46 | C44 | H23 | 80.5° | 81.2° |
| C46 | N47 | C56 | C48 | 169.2° | 180.0° |
| C46 | N47 | C48 | N49 | 11.9° | 0.3° |
| C46 | N47 | C56 | N55 | 168.8° | 180.0° |
| C46 | N47 | C48 | C54 | 168.9° | 180.0° |
| N47 | C46 | C44 | H23 | 37.8° | 37.3° |
| C46 | N47 | C56 | H26 | 11.2° | 0.0° |
| O60 | P36 | O35 | O37 | 115.2° | 120.0° |
| O60 | P36 | O35 | O61 | 131.6° | 120.0° |
| O60 | P36 | O35 | C34 | 179.2° | 55.0° |
| O60 | P36 | O37 | O61 | 132.3° | 120.0° |
| O60 | P36 | O61 | H40 | 0.0° | 180.0° |
| O35 | P36 | O37 | O61 | 113.9° | 120.0° |
| P36 | O35 | C34 | C33 | 132.1° | 180.0° |
| P36 | O35 | C34 | H17 | 108.2° | 60.0° |
| P36 | O35 | C34 | H18 | 12.3° | 59.9° |
| O35 | P36 | O61 | H40 | 124.2° | 60.0° |
| C34 | O35 | P36 | O37 | 64.0° | 175.0° |
| C34 | O35 | P36 | O61 | 49.2° | 65.0° |
| O35 | C34 | C33 | H17 | 119.7° | 120.0° |
| O35 | C34 | C33 | H18 | 119.8° | 120.1° |
| O35 | C34 | C33 | O32 | 168.1° | 66.4° |
| O35 | C34 | C33 | C62 | 71.7° | 179.5° |
| O35 | C34 | C33 | H16 | 49.4° | 56.5° |
| O35 | C34 | H17 | H18 | 120.7° | 120.0° |
| O37 | P36 | O61 | H40 | 126.0° | 60.0° |
| C56 | N47 | C48 | N49 | 178.8° | 179.7° |
| N47 | C56 | N55 | H26 | 180.0° | 180.0° |
| C56 | N47 | C48 | C54 | 0.4° | 0.0° |
| N47 | C56 | N55 | C54 | 0.2° | 0.1° |
| C56 | N47 | C46 | H24 | 169.7° | 142.0° |
| N47 | C48 | N49 | C54 | 179.0° | 179.6° |
| N47 | C48 | N49 | C50 | 179.4° | 179.7° |
| C48 | N47 | C56 | N55 | 0.4° | 0.0° |
| N47 | C48 | C54 | N55 | 0.3° | 0.1° |
| N47 | C48 | C54 | C52 | 179.7° | 180.0° |
| C48 | N47 | C46 | H24 | 23.2° | 37.9° |
| C48 | N47 | C56 | H26 | 179.6° | 180.0° |
| N29 | N28 | C27 | C26 | 0.1° | 0.1° |
| N28 | N29 | N30 | C31 | 174.7° | 180.0° |
| N28 | N29 | N30 | C26 | 0.1° | 0.3° |
| N29 | N28 | C27 | H14 | 180.0° | 180.0° |
| C27 | N28 | N29 | N30 | 0.1° | 0.3° |
| N28 | C27 | C26 | H14 | 180.0° | 179.9° |
| N28 | C27 | C26 | N30 | 0.0° | 0.2° |
| N28 | C27 | C26 | C25 | 179.6° | 180.0° |
| C34 | C33 | O32 | C62 | 125.2° | 118.6° |
| C34 | C33 | O32 | H16 | 118.1° | 123.0° |
| C34 | C33 | C62 | H16 | 121.3° | 123.0° |
| C34 | C33 | O32 | C31 | 129.6° | 158.6° |
| C34 | C33 | C62 | O63 | 131.4° | 86.3° |
| C34 | C33 | C62 | C64 | 104.6° | 155.5° |
| C33 | C34 | H17 | H18 | 120.7° | 120.0° |
| C34 | C33 | C62 | H27 | 10.4° | 37.3° |
| N29 | N30 | C31 | O32 | 12.9° | 42.9° |
| N29 | N30 | C26 | C27 | 0.0° | 0.3° |
| N29 | N30 | C31 | C26 | 173.6° | 179.6° |
| N29 | N30 | C31 | C64 | 105.6° | 75.0° |
| N29 | N30 | C26 | C25 | 179.7° | 179.9° |
| N29 | N30 | C31 | H15 | 132.9° | 164.0° |
| C48 | N49 | C50 | N51 | 0.0° | 0.0° |
| N49 | C48 | C54 | N55 | 178.9° | 179.8° |
| N49 | C48 | C54 | C52 | 0.5° | 0.3° |
| C48 | N49 | C50 | H25 | 180.0° | 179.9° |
| C50 | N49 | C48 | C54 | 0.4° | 0.1° |
| N49 | C50 | N51 | H25 | 180.0° | 179.9° |
| N49 | C50 | N51 | C52 | 0.2° | 0.2° |
| O32 | C33 | C62 | H16 | 117.4° | 118.5° |
| O32 | C33 | C62 | O63 | 107.4° | 155.2° |
| O32 | C33 | C62 | C64 | 16.6° | 37.0° |
| C33 | O32 | C31 | N30 | 99.9° | 93.0° |
| C33 | O32 | C31 | C64 | 23.9° | 26.5° |
| C33 | O32 | C31 | H15 | 140.7° | 145.9° |
| O32 | C33 | C34 | H17 | 48.3° | 173.6° |
| O32 | C33 | C34 | H18 | 72.2° | 53.7° |
| O32 | C33 | C62 | H27 | 131.7° | 81.2° |
| C62 | C33 | O32 | C31 | 4.3° | 40.0° |
| C33 | C62 | O63 | C64 | 117.1° | 112.7° |
| C33 | C62 | O63 | H27 | 120.1° | 123.6° |
| C33 | C62 | C64 | H27 | 115.1° | 118.2° |
| C33 | C62 | C64 | C31 | 29.5° | 20.9° |
| C33 | C62 | C64 | O65 | 151.5° | 97.8° |
| C62 | C33 | C34 | H17 | 168.6° | 59.5° |
| C62 | C33 | C34 | H18 | 48.1° | 60.5° |
| C33 | C62 | C64 | H28 | 85.2° | 139.5° |
| C33 | C62 | O63 | H41 | 180.0° | 180.0° |
| C56 | N55 | C54 | C48 | 0.1° | 0.1° |
| C56 | N55 | C54 | C52 | 179.4° | 180.0° |
| C48 | C54 | N55 | C52 | 179.3° | 180.0° |
| C48 | C54 | C52 | N51 | 0.3° | 0.4° |
| C48 | C54 | C52 | N53 | 179.8° | 180.0° |
| O32 | C31 | C64 | C62 | 33.1° | 2.0° |
| O32 | C31 | N30 | C64 | 118.6° | 117.9° |
| O32 | C31 | N30 | H15 | 120.0° | 121.1° |
| O32 | C31 | N30 | C26 | 160.7° | 136.7° |
| O32 | C31 | C64 | H15 | 117.8° | 119.4° |
| O32 | C31 | C64 | O65 | 156.3° | 120.7° |
| C31 | O32 | C33 | H16 | 112.3° | 78.5° |
| O32 | C31 | C64 | H28 | 81.5° | 116.6° |
| O63 | C62 | C64 | H27 | 123.6° | 123.6° |
| O63 | C62 | C64 | C31 | 91.8° | 139.1° |
| O63 | C62 | C64 | O65 | 30.2° | 20.4° |
| O63 | C62 | C33 | H16 | 10.1° | 36.7° |
| O63 | C62 | C64 | H28 | 153.6° | 102.3° |
| C50 | N51 | C52 | C54 | 0.0° | 0.4° |
| C50 | N51 | C52 | N53 | 179.9° | 180.0° |
| C62 | C64 | C31 | N30 | 87.2° | 117.6° |
| C62 | C64 | C31 | O65 | 123.2° | 118.7° |
| C62 | C64 | C31 | H28 | 114.6° | 118.6° |
| C62 | C64 | O65 | H28 | 122.5° | 122.6° |
| C62 | C64 | C31 | H15 | 150.9° | 121.5° |
| C64 | C62 | C33 | H16 | 134.1° | 81.5° |
| C64 | C62 | O63 | H41 | 62.9° | 67.3° |
| C62 | C64 | O65 | H42 | 180.0° | 65.2° |
| C27 | C26 | N30 | C31 | 174.0° | 180.0° |
| C27 | C26 | N30 | C25 | 179.6° | 179.8° |
| C27 | C26 | C25 | O24 | 114.1° | 0.1° |
| C27 | C26 | C25 | H12 | 126.3° | 119.9° |
| C27 | C26 | C25 | H13 | 5.5° | 120.0° |
| N55 | C54 | C52 | N51 | 178.9° | 179.6° |
| N55 | C54 | C52 | N53 | 0.9° | 0.0° |
| C54 | N55 | C56 | H26 | 179.8° | 180.0° |
| N30 | C31 | C64 | H15 | 121.9° | 121.0° |
| C31 | N30 | C26 | C25 | 5.7° | 0.2° |
| N30 | C31 | C64 | O65 | 36.1° | 1.1° |
| N30 | C31 | C64 | H28 | 158.3° | 123.8° |
| C26 | N30 | C31 | C64 | 80.8° | 105.4° |
| N30 | C26 | C25 | O24 | 65.4° | 179.7° |
| N30 | C26 | C25 | H12 | 54.2° | 60.3° |
| N30 | C26 | C25 | H13 | 174.9° | 59.7° |
| N30 | C26 | C27 | H14 | 180.0° | 179.8° |
| C26 | N30 | C31 | H15 | 40.7° | 15.6° |
| C54 | C52 | N51 | N53 | 179.9° | 179.6° |
| C54 | C52 | N53 | H35 | 179.8° | 0.0° |
| C54 | C52 | N53 | H36 | 60.1° | 180.0° |
| C31 | C64 | O65 | H28 | 121.4° | 122.6° |
| C31 | C64 | C62 | H27 | 144.6° | 97.4° |
| C31 | C64 | O65 | H42 | 63.9° | 180.0° |
| C52 | N51 | C50 | H25 | 179.8° | 180.0° |
| N51 | C52 | N53 | H35 | 0.0° | 179.6° |
| N51 | C52 | N53 | H36 | 120.0° | 0.4° |
| C26 | C25 | O24 | H12 | 119.6° | 120.1° |
| C26 | C25 | O24 | H13 | 119.6° | 120.0° |
| C26 | C25 | O24 | C23 | 74.6° | 180.0° |
| C26 | C25 | H12 | H13 | 121.1° | 120.0° |
| C25 | C26 | C27 | H14 | 0.3° | 0.0° |
| C52 | N53 | H35 | H36 | 120.0° | 180.0° |
| O65 | C64 | C31 | H15 | 85.8° | 119.9° |
| O65 | C64 | C62 | H27 | 93.4° | 144.0° |
| C20 | C21 | C22 | H10 | 180.0° | 180.0° |
| C21 | C20 | C19 | H9 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C21 | C20 | C19 | C18 | 176.0° | 180.0° |
| C21 | C20 | C19 | C66 | 0.2° | 0.2° |
| C20 | C21 | C22 | H11 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C21 | C22 | C23 | H11 | 180.0° | 180.0° |
| C21 | C22 | C23 | C66 | 0.1° | 0.2° |
| C21 | C22 | C23 | O24 | 178.8° | 180.0° |
| C22 | C21 | C20 | H9 | 179.9° | 180.0° |
| C20 | C19 | C18 | C66 | 176.1° | 179.8° |
| C20 | C19 | C18 | C17 | 132.3° | 89.8° |
| C20 | C19 | C66 | C23 | 0.2° | 0.5° |
| C20 | C19 | C18 | H7 | 11.6° | 150.3° |
| C20 | C19 | C18 | H8 | 106.9° | 30.3° |
| C19 | C20 | C21 | H10 | 179.9° | 179.9° |
| C20 | C19 | C66 | H29 | 179.8° | 179.7° |
| C22 | C23 | C66 | C19 | 0.1° | 0.5° |
| C22 | C23 | O24 | C25 | 12.5° | 0.1° |
| C22 | C23 | C66 | O24 | 179.0° | 179.8° |
| C23 | C22 | C21 | H10 | 179.9° | 179.9° |
| C22 | C23 | C66 | H29 | 179.9° | 179.7° |
| C19 | C18 | C17 | H7 | 120.7° | 120.0° |
| C19 | C18 | C17 | H8 | 120.7° | 120.0° |
| C18 | C19 | C66 | C23 | 176.0° | 179.8° |
| C19 | C18 | C17 | S67 | 87.6° | 90.0° |
| C19 | C18 | C17 | C16 | 89.8° | 90.3° |
| C19 | C18 | H7 | H8 | 117.7° | 120.0° |
| C18 | C19 | C20 | H9 | 4.0° | 0.0° |
| C18 | C19 | C66 | H29 | 4.0° | 0.1° |
| C17 | C18 | C19 | C66 | 51.5° | 90.0° |
| C18 | C17 | S67 | C16 | 177.8° | 179.7° |
| C18 | C17 | S67 | C14 | 177.7° | 180.0° |
| C18 | C17 | C16 | N15 | 177.6° | 179.8° |
| C18 | C17 | C16 | H6 | 2.4° | 0.3° |
| C17 | C18 | H7 | H8 | 117.8° | 120.0° |
| C19 | C66 | C23 | H29 | 180.0° | 179.8° |
| C19 | C66 | C23 | O24 | 178.8° | 179.7° |
| C66 | C19 | C18 | H7 | 172.2° | 30.0° |
| C66 | C19 | C18 | H8 | 69.2° | 150.0° |
| C66 | C19 | C20 | H9 | 179.8° | 179.7° |
| C25 | O24 | C23 | C66 | 166.4° | 179.7° |
| O24 | C25 | H12 | H13 | 121.1° | 120.0° |
| C66 | C23 | C22 | H11 | 179.9° | 179.8° |
| O24 | C23 | C22 | H11 | 1.2° | 0.1° |
| C23 | O24 | C25 | H12 | 165.7° | 59.9° |
| C23 | O24 | C25 | H13 | 45.0° | 60.0° |
| O24 | C23 | C66 | H29 | 1.2° | 0.1° |
| S67 | C17 | C16 | N15 | 0.0° | 0.5° |
| C17 | S67 | C14 | N15 | 0.2° | 0.1° |
| C17 | S67 | C14 | N13 | 174.6° | 179.8° |
| S67 | C17 | C16 | H6 | 180.0° | 180.0° |
| S67 | C17 | C18 | H7 | 151.7° | 30.0° |
| S67 | C17 | C18 | H8 | 33.1° | 150.0° |
| C16 | C17 | S67 | C14 | 0.1° | 0.3° |
| C17 | C16 | N15 | H6 | 180.0° | 179.5° |
| C17 | C16 | N15 | C14 | 0.1° | 0.5° |
| C16 | C17 | C18 | H7 | 30.9° | 149.7° |
| C16 | C17 | C18 | H8 | 149.5° | 29.7° |
| S67 | C14 | N15 | C16 | 0.2° | 0.2° |
| S67 | C14 | N15 | N13 | 175.0° | 179.8° |
| S67 | C14 | N13 | C2 | 8.8° | 179.7° |
| S67 | C14 | N13 | H34 | 171.2° | 0.2° |
| C16 | N15 | C14 | N13 | 174.8° | 180.0° |
| O1 | C2 | N13 | C14 | 8.5° | 0.1° |
| O1 | C2 | N13 | C3 | 175.7° | 179.9° |
| O1 | C2 | C3 | S4 | 106.3° | 0.0° |
| O1 | C2 | C3 | H1 | 132.3° | 120.0° |
| O1 | C2 | C3 | H2 | 15.1° | 120.0° |
| O1 | C2 | N13 | H34 | 171.5° | 180.0° |
| N15 | C14 | N13 | C2 | 176.7° | 0.1° |
| C14 | N15 | C16 | H6 | 179.9° | 180.0° |
| N15 | C14 | N13 | H34 | 3.4° | 180.0° |
| C14 | N13 | C2 | H34 | 180.0° | 179.9° |
| C14 | N13 | C2 | C3 | 175.7° | 180.0° |
| N13 | C2 | C3 | S4 | 77.9° | 180.0° |
| N13 | C2 | C3 | H1 | 43.5° | 60.0° |
| N13 | C2 | C3 | H2 | 160.7° | 60.0° |
| C2 | C3 | S4 | H1 | 121.4° | 120.0° |
| C2 | C3 | S4 | H2 | 121.4° | 120.0° |
| C2 | C3 | S4 | C5 | 89.3° | 180.0° |
| C2 | C3 | H1 | H2 | 115.6° | 120.0° |
| C3 | C2 | N13 | H34 | 4.2° | 0.1° |
| C3 | S4 | C5 | N6 | 16.7° | 0.2° |
| C3 | S4 | C5 | N12 | 160.8° | 180.0° |
| S4 | C3 | H1 | H2 | 115.6° | 120.0° |
| S4 | C5 | N6 | N12 | 177.1° | 179.8° |
| S4 | C5 | N6 | C7 | 176.5° | 179.7° |
| S4 | C5 | N12 | C10 | 176.7° | 180.0° |
| C5 | S4 | C3 | H1 | 32.1° | 60.0° |
| C5 | S4 | C3 | H2 | 149.3° | 60.0° |
| C5 | N6 | C7 | C8 | 178.4° | 179.7° |
| C5 | N6 | C7 | C9 | 0.4° | 0.1° |
| N6 | C5 | N12 | C10 | 0.4° | 0.2° |
| C7 | N6 | C5 | N12 | 0.6° | 0.1° |
| N6 | C7 | C8 | C9 | 178.8° | 179.8° |
| N6 | C7 | C9 | C10 | 0.1° | 0.2° |
| N6 | C7 | C8 | H30 | 0.0° | 90.2° |
| N6 | C7 | C8 | H31 | 120.0° | 29.7° |
| N6 | C7 | C8 | H32 | 120.0° | 149.7° |
| N6 | C7 | C9 | H33 | 179.9° | 179.8° |
| C5 | N12 | C10 | C9 | 0.1° | 0.6° |
| C5 | N12 | C10 | C11 | 179.1° | 180.0° |
| C8 | C7 | C9 | C10 | 178.6° | 180.0° |
| C7 | C8 | H30 | H31 | 120.0° | 120.0° |
| C7 | C8 | H30 | H32 | 120.0° | 120.0° |
| C7 | C8 | H31 | H32 | 120.0° | 120.0° |
| C8 | C7 | C9 | H33 | 1.4° | 0.0° |
| C7 | C9 | C10 | N12 | 0.1° | 0.6° |
| C7 | C9 | C10 | H33 | 180.0° | 180.0° |
| C7 | C9 | C10 | C11 | 178.9° | 180.0° |
| C9 | C7 | C8 | H30 | 178.8° | 90.0° |
| C9 | C7 | C8 | H31 | 58.7° | 150.0° |
| C9 | C7 | C8 | H32 | 61.2° | 30.0° |
| N12 | C10 | C9 | C11 | 179.0° | 179.5° |
| N12 | C10 | C11 | H3 | 0.0° | 89.5° |
| N12 | C10 | C11 | H4 | 120.0° | 30.5° |
| N12 | C10 | C11 | H5 | 120.0° | 150.5° |
| N12 | C10 | C9 | H33 | 179.9° | 179.5° |
| C9 | C10 | C11 | H3 | 179.0° | 90.0° |
| C9 | C10 | C11 | H4 | 59.1° | 150.0° |
| C9 | C10 | C11 | H5 | 61.0° | 30.0° |
| C10 | C11 | H3 | H4 | 120.0° | 120.0° |
| C10 | C11 | H3 | H5 | 120.0° | 120.0° |
| C10 | C11 | H4 | H5 | 120.0° | 120.0° |
| C11 | C10 | C9 | H33 | 1.1° | 0.0° |
| H3 | C11 | H4 | H5 | 120.0° | 120.0° |
| H9 | C20 | C21 | H10 | 0.2° | 0.0° |
| H10 | C21 | C22 | H11 | 0.1° | 0.0° |
| H15 | C31 | C64 | H28 | 36.4° | 2.8° |
| H16 | C33 | C34 | H17 | 70.3° | 63.5° |
| H16 | C33 | C34 | H18 | 169.2° | 176.6° |
| H16 | C33 | C62 | H27 | 110.8° | 160.3° |
| H19 | C40 | C41 | H21 | 61.8° | 65.5° |
| H20 | C40 | C41 | H21 | 176.2° | 174.6° |
| H21 | C41 | C42 | H22 | 101.4° | 123.8° |
| H22 | C42 | C44 | H23 | 36.8° | 21.3° |
| H22 | C42 | O43 | H37 | 53.6° | 61.2° |
| H23 | C44 | C46 | H24 | 161.3° | 160.3° |
| H23 | C44 | O45 | H38 | 55.3° | 62.2° |
| H27 | C62 | C64 | H28 | 29.9° | 21.3° |
| H27 | C62 | O63 | H41 | 59.9° | 56.4° |
| H28 | C64 | O65 | H42 | 57.5° | 57.4° |
| H30 | C8 | H31 | H32 | 120.0° | 120.0° |
