0XX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C58 | C57 | sing | 1.53Å | 1.55Å | |
| C59 | C57 | sing | 1.53Å | 1.49Å | |
| C57 | O56 | sing | 1.43Å | 1.45Å | |
| O56 | N55 | sing | 1.42Å | 1.32Å | |
| O62 | S60 | doub | 1.42Å | 1.44Å | |
| O15 | S1 | doub | 1.42Å | 1.45Å | |
| O14 | S1 | doub | 1.42Å | 1.44Å | |
| N55 | S60 | sing | 1.66Å | 1.69Å | |
| N55 | C54 | sing | 1.46Å | 1.61Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C70 | C71 | doub | 1.38Å | 1.40Å | Aromatic |
| C70 | C69 | sing | 1.39Å | 1.40Å | Aromatic |
| S60 | C63 | sing | 1.76Å | 1.79Å | |
| S60 | O61 | doub | 1.42Å | 1.45Å | |
| S1 | C2 | sing | 1.76Å | 1.79Å | |
| S1 | N16 | sing | 1.66Å | 1.65Å | |
| C71 | C72 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C63 | C68 | doub | 1.38Å | 1.40Å | Aromatic |
| C63 | C64 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| O78 | C75 | doub | 1.21Å | 1.20Å | |
| C68 | C67 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| O77 | N76 | sing | 1.42Å | 1.31Å | |
| C75 | N76 | sing | 1.35Å | 1.43Å | |
| C75 | C54 | sing | 1.51Å | 1.60Å | |
| C64 | C65 | doub | 1.38Å | 1.42Å | Aromatic |
| C54 | C51 | sing | 1.53Å | 1.63Å | |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C67 | C66 | doub | 1.39Å | 1.40Å | Aromatic |
| C51 | C50 | sing | 1.53Å | 1.55Å | |
| C8 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C65 | C66 | sing | 1.39Å | 1.41Å | Aromatic |
| C66 | C69 | sing | 1.48Å | 1.51Å | |
| C69 | C74 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| N16 | O17 | sing | 1.42Å | 1.33Å | |
| N16 | C20 | sing | 1.46Å | 1.49Å | |
| C72 | C73 | doub | 1.38Å | 1.40Å | Aromatic |
| C50 | N49 | sing | 1.46Å | 1.47Å | |
| N49 | C48 | sing | 1.35Å | 1.46Å | |
| C19 | O17 | sing | 1.43Å | 1.40Å | |
| C19 | C24 | sing | 1.53Å | 1.49Å | |
| C19 | C23 | sing | 1.53Å | 1.52Å | |
| C74 | C73 | sing | 1.38Å | 1.38Å | Aromatic |
| C48 | C47 | sing | 1.51Å | 1.54Å | |
| C48 | O53 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | C26 | sing | 1.53Å | 1.56Å | |
| C47 | C46 | sing | 1.53Å | 1.51Å | |
| N22 | C21 | sing | 1.35Å | 1.44Å | |
| N22 | O23 | sing | 1.42Å | 1.30Å | |
| C21 | O25 | doub | 1.21Å | 1.22Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C46 | C45 | sing | 1.53Å | 1.56Å | |
| C27 | N28 | sing | 1.46Å | 1.44Å | |
| C45 | N44 | sing | 1.47Å | 1.46Å | |
| N28 | C29 | sing | 1.35Å | 1.44Å | |
| O36 | C29 | doub | 1.21Å | 1.24Å | |
| N44 | C43 | sing | 1.35Å | 1.48Å | |
| C29 | C30 | sing | 1.51Å | 1.52Å | |
| O52 | C43 | doub | 1.22Å | 1.24Å | |
| C43 | C39 | sing | 1.48Å | 1.52Å | |
| C30 | C31 | sing | 1.53Å | 1.49Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C39 | C38 | doub | 1.39Å | 1.39Å | Aromatic |
| C39 | C40 | sing | 1.40Å | 1.41Å | Aromatic |
| C38 | C37 | sing | 1.39Å | 1.40Å | Aromatic |
| C40 | C41 | doub | 1.38Å | 1.41Å | Aromatic |
| C32 | N33 | sing | 1.47Å | 1.49Å | |
| C37 | C34 | sing | 1.48Å | 1.55Å | |
| C37 | C42 | doub | 1.40Å | 1.42Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 1.41Å | Aromatic |
| N33 | C34 | sing | 1.35Å | 1.45Å | |
| C34 | O35 | doub | 1.22Å | 1.22Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N76 | H9 | sing | 0.97Å | 1.00Å | |
| O77 | H10 | sing | 0.97Å | 0.95Å | |
| C54 | H11 | sing | 1.09Å | 1.10Å | |
| C68 | H12 | sing | 1.08Å | 1.08Å | |
| C67 | H13 | sing | 1.08Å | 1.08Å | |
| C74 | H14 | sing | 1.08Å | 1.08Å | |
| C73 | H15 | sing | 1.08Å | 1.08Å | |
| C72 | H16 | sing | 1.08Å | 1.08Å | |
| C71 | H17 | sing | 1.08Å | 1.08Å | |
| C70 | H18 | sing | 1.08Å | 1.08Å | |
| C65 | H19 | sing | 1.08Å | 1.08Å | |
| C64 | H20 | sing | 1.08Å | 1.08Å | |
| C57 | H21 | sing | 1.09Å | 1.10Å | |
| C59 | H22 | sing | 1.09Å | 1.10Å | |
| C59 | H23 | sing | 1.09Å | 1.10Å | |
| C59 | H24 | sing | 1.09Å | 1.10Å | |
| C58 | H25 | sing | 1.09Å | 1.10Å | |
| C58 | H26 | sing | 1.09Å | 1.10Å | |
| C58 | H27 | sing | 1.09Å | 1.10Å | |
| C51 | H28 | sing | 1.09Å | 1.10Å | |
| C51 | H29 | sing | 1.09Å | 1.10Å | |
| C50 | H30 | sing | 1.09Å | 1.10Å | |
| C50 | H31 | sing | 1.09Å | 1.10Å | |
| N49 | H32 | sing | 0.97Å | 1.00Å | |
| C47 | H33 | sing | 1.09Å | 1.10Å | |
| C47 | H34 | sing | 1.09Å | 1.10Å | |
| C46 | H35 | sing | 1.09Å | 1.10Å | |
| C46 | H36 | sing | 1.09Å | 1.10Å | |
| C45 | H37 | sing | 1.09Å | 1.10Å | |
| C45 | H38 | sing | 1.09Å | 1.10Å | |
| N44 | H39 | sing | 0.97Å | 1.00Å | |
| C38 | H40 | sing | 1.08Å | 1.08Å | |
| C40 | H41 | sing | 1.08Å | 1.08Å | |
| C41 | H42 | sing | 1.08Å | 1.08Å | |
| C42 | H43 | sing | 1.08Å | 1.08Å | |
| N33 | H44 | sing | 0.97Å | 1.00Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C32 | H46 | sing | 1.09Å | 1.10Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C31 | H48 | sing | 1.09Å | 1.10Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| N28 | H51 | sing | 0.97Å | 1.00Å | |
| C27 | H52 | sing | 1.09Å | 1.10Å | |
| C27 | H53 | sing | 1.09Å | 1.10Å | |
| C26 | H54 | sing | 1.09Å | 1.10Å | |
| C26 | H55 | sing | 1.09Å | 1.10Å | |
| C20 | H56 | sing | 1.09Å | 1.10Å | |
| N22 | H57 | sing | 0.97Å | 1.00Å | |
| O23 | H58 | sing | 0.97Å | 0.95Å | |
| C19 | H59 | sing | 1.09Å | 1.10Å | |
| C24 | H60 | sing | 1.09Å | 1.10Å | |
| C24 | H61 | sing | 1.09Å | 1.10Å | |
| C24 | H62 | sing | 1.09Å | 1.10Å | |
| C23 | H63 | sing | 1.09Å | 1.10Å | |
| C23 | H64 | sing | 1.09Å | 1.10Å | |
| C23 | H65 | sing | 1.09Å | 1.10Å | |
| C10 | H66 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C58 | C57 | C59 | 109.6° | 109.5° |
| C58 | C57 | O56 | 111.1° | 109.5° |
| C58 | C57 | H21 | 109.3° | 109.4° |
| C57 | C58 | H25 | 109.5° | 109.4° |
| C57 | C58 | H26 | 109.4° | 109.5° |
| C57 | C58 | H27 | 109.5° | 109.4° |
| C59 | C57 | O56 | 106.2° | 109.5° |
| C59 | C57 | H21 | 110.0° | 109.4° |
| C57 | C59 | H22 | 109.5° | 109.5° |
| C57 | C59 | H23 | 109.4° | 109.5° |
| C57 | C59 | H24 | 109.4° | 109.5° |
| C57 | O56 | N55 | 120.6° | 114.0° |
| O56 | C57 | H21 | 110.7° | 109.5° |
| O56 | N55 | S60 | 108.8° | 120.0° |
| O56 | N55 | C54 | 108.2° | 120.0° |
| O62 | S60 | N55 | 112.7° | 106.4° |
| O62 | S60 | C63 | 107.9° | 106.4° |
| O62 | S60 | O61 | 99.2° | 123.2° |
| O15 | S1 | O14 | 101.0° | 123.2° |
| O15 | S1 | C2 | 105.0° | 106.4° |
| O15 | S1 | N16 | 109.2° | 106.4° |
| O14 | S1 | C2 | 110.0° | 106.4° |
| O14 | S1 | N16 | 112.6° | 106.4° |
| S60 | N55 | C54 | 124.9° | 120.0° |
| N55 | S60 | C63 | 115.3° | 107.2° |
| N55 | S60 | O61 | 110.5° | 106.4° |
| N55 | C54 | C75 | 119.7° | 109.4° |
| N55 | C54 | C51 | 113.8° | 109.5° |
| N55 | C54 | H11 | 103.7° | 109.5° |
| C9 | C10 | C11 | 119.6° | 120.1° |
| C10 | C9 | C8 | 120.5° | 119.9° |
| C10 | C9 | H5 | 119.7° | 120.1° |
| C9 | C10 | H66 | 120.2° | 119.9° |
| C10 | C11 | C12 | 120.6° | 120.2° |
| C10 | C11 | H6 | 119.7° | 119.9° |
| C11 | C10 | H66 | 120.2° | 119.9° |
| C9 | C8 | C5 | 117.0° | 120.1° |
| C9 | C8 | C13 | 119.4° | 119.8° |
| C8 | C9 | H5 | 119.8° | 120.1° |
| C71 | C70 | C69 | 119.6° | 119.9° |
| C70 | C71 | C72 | 119.9° | 120.1° |
| C70 | C71 | H17 | 120.0° | 119.9° |
| C71 | C70 | H18 | 120.2° | 120.1° |
| C70 | C69 | C66 | 121.0° | 120.1° |
| C70 | C69 | C74 | 120.1° | 119.7° |
| C69 | C70 | H18 | 120.2° | 120.0° |
| C63 | S60 | O61 | 110.0° | 106.4° |
| S60 | C63 | C68 | 118.0° | 119.9° |
| S60 | C63 | C64 | 123.0° | 119.9° |
| C2 | S1 | N16 | 117.4° | 107.2° |
| S1 | C2 | C7 | 120.3° | 119.8° |
| S1 | C2 | C3 | 119.0° | 119.9° |
| S1 | N16 | O17 | 112.0° | 120.0° |
| S1 | N16 | C20 | 111.3° | 120.0° |
| C71 | C72 | C73 | 120.3° | 120.3° |
| C71 | C72 | H16 | 119.9° | 119.9° |
| C72 | C71 | H17 | 120.0° | 119.9° |
| C2 | C7 | C6 | 119.6° | 120.1° |
| C7 | C2 | C3 | 120.7° | 120.2° |
| C2 | C7 | H4 | 120.2° | 120.0° |
| C7 | C6 | C5 | 120.0° | 119.9° |
| C7 | C6 | H3 | 120.0° | 120.1° |
| C6 | C7 | H4 | 120.2° | 119.9° |
| C68 | C63 | C64 | 119.0° | 120.2° |
| C63 | C68 | C67 | 120.1° | 120.2° |
| C63 | C68 | H12 | 120.0° | 119.9° |
| C63 | C64 | C65 | 121.1° | 120.1° |
| C63 | C64 | H20 | 119.5° | 119.9° |
| C2 | C3 | C4 | 119.7° | 120.1° |
| C2 | C3 | H1 | 120.2° | 119.9° |
| O78 | C75 | N76 | 119.4° | 120.0° |
| O78 | C75 | C54 | 121.2° | 120.0° |
| C68 | C67 | C66 | 121.1° | 119.8° |
| C67 | C68 | H12 | 119.9° | 119.9° |
| C68 | C67 | H13 | 119.4° | 120.1° |
| C6 | C5 | C4 | 120.2° | 119.8° |
| C6 | C5 | C8 | 120.3° | 120.1° |
| C5 | C6 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.8° | 119.9° |
| C4 | C3 | H1 | 120.2° | 119.9° |
| C3 | C4 | H2 | 120.1° | 120.0° |
| O77 | N76 | C75 | 120.9° | 120.0° |
| O77 | N76 | H9 | 119.6° | 120.0° |
| N76 | O77 | H10 | 109.5° | 114.0° |
| N76 | C75 | C54 | 119.4° | 120.0° |
| C75 | N76 | H9 | 119.5° | 120.0° |
| C75 | C54 | C51 | 110.3° | 109.5° |
| C75 | C54 | H11 | 103.7° | 109.4° |
| C64 | C65 | C66 | 118.5° | 119.8° |
| C64 | C65 | H19 | 120.7° | 120.1° |
| C65 | C64 | H20 | 119.5° | 119.9° |
| C54 | C51 | C50 | 111.5° | 109.5° |
| C51 | C54 | H11 | 103.5° | 109.5° |
| C54 | C51 | H28 | 109.0° | 109.4° |
| C54 | C51 | H29 | 108.9° | 109.5° |
| C4 | C5 | C8 | 119.3° | 120.2° |
| C5 | C4 | H2 | 120.1° | 120.1° |
| C5 | C8 | C13 | 123.5° | 120.1° |
| C11 | C12 | C13 | 119.2° | 120.1° |
| C12 | C11 | H6 | 119.7° | 119.9° |
| C11 | C12 | H7 | 120.4° | 119.9° |
| C67 | C66 | C65 | 120.1° | 119.8° |
| C67 | C66 | C69 | 114.4° | 120.1° |
| C66 | C67 | H13 | 119.4° | 120.1° |
| C51 | C50 | N49 | 115.1° | 109.5° |
| C50 | C51 | H28 | 108.9° | 109.5° |
| C50 | C51 | H29 | 108.9° | 109.5° |
| C51 | C50 | H30 | 108.0° | 109.5° |
| C51 | C50 | H31 | 108.0° | 109.5° |
| C8 | C13 | C12 | 120.7° | 119.9° |
| C8 | C13 | H8 | 119.7° | 120.1° |
| C65 | C66 | C69 | 125.4° | 120.1° |
| C66 | C65 | H19 | 120.7° | 120.0° |
| C66 | C69 | C74 | 118.8° | 120.2° |
| C69 | C74 | C73 | 120.4° | 119.9° |
| C69 | C74 | H14 | 119.8° | 120.0° |
| C13 | C12 | H7 | 120.4° | 120.0° |
| C12 | C13 | H8 | 119.7° | 120.0° |
| O17 | N16 | C20 | 112.4° | 120.0° |
| N16 | O17 | C19 | 119.6° | 114.0° |
| N16 | C20 | C21 | 112.4° | 109.5° |
| N16 | C20 | C26 | 114.2° | 109.5° |
| N16 | C20 | H56 | 107.1° | 109.6° |
| C72 | C73 | C74 | 119.6° | 120.1° |
| C72 | C73 | H15 | 120.2° | 120.0° |
| C73 | C72 | H16 | 119.9° | 119.9° |
| C50 | N49 | C48 | 124.5° | 120.0° |
| N49 | C50 | H30 | 108.1° | 109.5° |
| N49 | C50 | H31 | 108.0° | 109.5° |
| C50 | N49 | H32 | 117.8° | 120.0° |
| N49 | C48 | C47 | 119.7° | 120.0° |
| N49 | C48 | O53 | 122.0° | 120.0° |
| C48 | N49 | H32 | 117.8° | 120.0° |
| O17 | C19 | C24 | 110.5° | 109.5° |
| O17 | C19 | C23 | 110.9° | 109.5° |
| O17 | C19 | H59 | 110.0° | 109.5° |
| C24 | C19 | C23 | 108.4° | 109.4° |
| C24 | C19 | H59 | 108.7° | 109.4° |
| C19 | C24 | H60 | 109.5° | 109.4° |
| C19 | C24 | H61 | 109.5° | 109.5° |
| C19 | C24 | H62 | 109.5° | 109.5° |
| C23 | C19 | H59 | 108.3° | 109.5° |
| C19 | C23 | H63 | 109.5° | 109.5° |
| C19 | C23 | H64 | 109.5° | 109.5° |
| C19 | C23 | H65 | 109.5° | 109.5° |
| C73 | C74 | H14 | 119.8° | 120.0° |
| C74 | C73 | H15 | 120.2° | 120.0° |
| C47 | C48 | O53 | 118.4° | 120.0° |
| C48 | C47 | C46 | 107.9° | 109.5° |
| C48 | C47 | H33 | 109.8° | 109.4° |
| C48 | C47 | H34 | 109.9° | 109.5° |
| C21 | C20 | C26 | 109.6° | 109.4° |
| C20 | C21 | N22 | 119.9° | 120.0° |
| C20 | C21 | O25 | 121.8° | 120.0° |
| C21 | C20 | H56 | 106.8° | 109.4° |
| C20 | C26 | C27 | 111.7° | 109.4° |
| C20 | C26 | H54 | 108.9° | 109.5° |
| C20 | C26 | H55 | 108.9° | 109.5° |
| C26 | C20 | H56 | 106.2° | 109.5° |
| C47 | C46 | C45 | 112.4° | 109.5° |
| C46 | C47 | H33 | 109.9° | 109.5° |
| C46 | C47 | H34 | 109.9° | 109.5° |
| C47 | C46 | H35 | 108.8° | 109.5° |
| C47 | C46 | H36 | 108.7° | 109.5° |
| C21 | N22 | O23 | 117.5° | 120.0° |
| N22 | C21 | O25 | 118.3° | 120.0° |
| C21 | N22 | H57 | 121.2° | 120.0° |
| O23 | N22 | H57 | 121.3° | 120.0° |
| N22 | O23 | H58 | 109.5° | 114.0° |
| C26 | C27 | N28 | 106.1° | 109.4° |
| C26 | C27 | H52 | 110.3° | 109.5° |
| C26 | C27 | H53 | 110.3° | 109.5° |
| C27 | C26 | H54 | 108.9° | 109.5° |
| C27 | C26 | H55 | 108.9° | 109.4° |
| C46 | C45 | N44 | 111.2° | 109.5° |
| C45 | C46 | H35 | 108.8° | 109.4° |
| C45 | C46 | H36 | 108.7° | 109.5° |
| C46 | C45 | H37 | 109.1° | 109.5° |
| C46 | C45 | H38 | 109.0° | 109.5° |
| C27 | N28 | C29 | 117.6° | 120.0° |
| C27 | N28 | H51 | 121.2° | 120.0° |
| N28 | C27 | H52 | 110.3° | 109.5° |
| N28 | C27 | H53 | 110.3° | 109.5° |
| C45 | N44 | C43 | 122.0° | 120.0° |
| N44 | C45 | H37 | 109.0° | 109.4° |
| N44 | C45 | H38 | 109.0° | 109.5° |
| C45 | N44 | H39 | 119.0° | 119.9° |
| N28 | C29 | O36 | 117.0° | 120.0° |
| N28 | C29 | C30 | 120.3° | 120.0° |
| C29 | N28 | H51 | 121.2° | 120.0° |
| O36 | C29 | C30 | 122.7° | 120.0° |
| N44 | C43 | O52 | 121.4° | 120.0° |
| N44 | C43 | C39 | 118.2° | 120.0° |
| C43 | N44 | H39 | 119.0° | 120.0° |
| C29 | C30 | C31 | 101.0° | 109.5° |
| C29 | C30 | H49 | 111.6° | 109.4° |
| C29 | C30 | H50 | 111.6° | 109.5° |
| O52 | C43 | C39 | 120.4° | 120.0° |
| C43 | C39 | C38 | 117.9° | 120.1° |
| C43 | C39 | C40 | 122.4° | 120.1° |
| C30 | C31 | C32 | 118.7° | 109.4° |
| C30 | C31 | H47 | 107.1° | 109.4° |
| C30 | C31 | H48 | 107.1° | 109.5° |
| C31 | C30 | H49 | 111.5° | 109.5° |
| C31 | C30 | H50 | 111.5° | 109.5° |
| C31 | C32 | N33 | 116.0° | 109.4° |
| C31 | C32 | H45 | 107.8° | 109.5° |
| C31 | C32 | H46 | 107.8° | 109.5° |
| C32 | C31 | H47 | 107.1° | 109.5° |
| C32 | C31 | H48 | 107.1° | 109.5° |
| C38 | C39 | C40 | 119.7° | 119.8° |
| C39 | C38 | C37 | 121.1° | 119.7° |
| C39 | C38 | H40 | 119.4° | 120.2° |
| C39 | C40 | C41 | 119.9° | 120.1° |
| C39 | C40 | H41 | 120.1° | 119.9° |
| C38 | C37 | C34 | 119.1° | 120.1° |
| C38 | C37 | C42 | 119.4° | 119.9° |
| C37 | C38 | H40 | 119.5° | 120.1° |
| C40 | C41 | C42 | 120.3° | 120.3° |
| C41 | C40 | H41 | 120.1° | 119.9° |
| C40 | C41 | H42 | 119.9° | 119.8° |
| C32 | N33 | C34 | 130.4° | 120.0° |
| C32 | N33 | H44 | 114.8° | 120.0° |
| N33 | C32 | H45 | 107.8° | 109.5° |
| N33 | C32 | H46 | 107.8° | 109.5° |
| C34 | C37 | C42 | 121.4° | 120.1° |
| C37 | C34 | N33 | 128.3° | 120.0° |
| C37 | C34 | O35 | 115.8° | 120.0° |
| C37 | C42 | C41 | 119.7° | 120.1° |
| C37 | C42 | H43 | 120.2° | 119.9° |
| C42 | C41 | H42 | 119.9° | 119.9° |
| C41 | C42 | H43 | 120.2° | 119.9° |
| N33 | C34 | O35 | 115.8° | 120.0° |
| C34 | N33 | H44 | 114.8° | 120.0° |
| H22 | C59 | H23 | 109.5° | 109.5° |
| H22 | C59 | H24 | 109.5° | 109.5° |
| H23 | C59 | H24 | 109.5° | 109.5° |
| H25 | C58 | H26 | 109.4° | 109.5° |
| H25 | C58 | H27 | 109.5° | 109.4° |
| H26 | C58 | H27 | 109.5° | 109.5° |
| H28 | C51 | H29 | 109.5° | 109.4° |
| H30 | C50 | H31 | 109.5° | 109.5° |
| H33 | C47 | H34 | 109.5° | 109.4° |
| H35 | C46 | H36 | 109.5° | 109.5° |
| H37 | C45 | H38 | 109.5° | 109.5° |
| H45 | C32 | H46 | 109.4° | 109.5° |
| H47 | C31 | H48 | 109.5° | 109.5° |
| H49 | C30 | H50 | 109.4° | 109.5° |
| H52 | C27 | H53 | 109.5° | 109.5° |
| H54 | C26 | H55 | 109.5° | 109.5° |
| H60 | C24 | H61 | 109.5° | 109.5° |
| H60 | C24 | H62 | 109.4° | 109.5° |
| H61 | C24 | H62 | 109.5° | 109.5° |
| H63 | C23 | H64 | 109.5° | 109.5° |
| H63 | C23 | H65 | 109.4° | 109.4° |
| H64 | C23 | H65 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C58 | C57 | C59 | O56 | 120.0° | 120.0° |
| C58 | C57 | C59 | H21 | 120.1° | 119.9° |
| C58 | C57 | O56 | H21 | 121.6° | 120.0° |
| C58 | C57 | O56 | N55 | 102.7° | 123.8° |
| C58 | C57 | C59 | H22 | 180.0° | 58.4° |
| C58 | C57 | C59 | H23 | 60.0° | 178.4° |
| C58 | C57 | C59 | H24 | 60.0° | 61.6° |
| C57 | C58 | H25 | H26 | 120.0° | 120.0° |
| C57 | C58 | H25 | H27 | 120.0° | 119.9° |
| C57 | C58 | H26 | H27 | 120.0° | 120.0° |
| C59 | C57 | O56 | H21 | 119.4° | 120.0° |
| C59 | C57 | O56 | N55 | 138.3° | 116.2° |
| C57 | C59 | H22 | H23 | 120.0° | 120.0° |
| C57 | C59 | H22 | H24 | 120.0° | 120.0° |
| C57 | C59 | H23 | H24 | 120.0° | 120.0° |
| C59 | C57 | C58 | H25 | 180.0° | 180.0° |
| C59 | C57 | C58 | H26 | 60.0° | 60.0° |
| C59 | C57 | C58 | H27 | 60.0° | 60.1° |
| C57 | O56 | N55 | S60 | 114.3° | 84.6° |
| C57 | O56 | N55 | C54 | 107.2° | 95.4° |
| O56 | C57 | C59 | H22 | 60.0° | 178.4° |
| O56 | C57 | C59 | H23 | 60.0° | 61.6° |
| O56 | C57 | C59 | H24 | 180.0° | 58.5° |
| O56 | C57 | C58 | H25 | 63.0° | 60.0° |
| O56 | C57 | C58 | H26 | 177.0° | 180.0° |
| O56 | C57 | C58 | H27 | 57.1° | 60.0° |
| O56 | N55 | S60 | O62 | 29.4° | 161.2° |
| O56 | N55 | S60 | C54 | 129.8° | 180.0° |
| O56 | N55 | S60 | C63 | 154.0° | 85.3° |
| O56 | N55 | S60 | O61 | 80.5° | 28.2° |
| O56 | N55 | C54 | C75 | 122.8° | 53.4° |
| O56 | N55 | C54 | C51 | 10.6° | 66.6° |
| O56 | N55 | C54 | H11 | 122.3° | 173.3° |
| N55 | O56 | C57 | H21 | 18.9° | 3.8° |
| O62 | S60 | N55 | C63 | 124.6° | 113.5° |
| O62 | S60 | N55 | O61 | 109.9° | 133.0° |
| O62 | S60 | N55 | C54 | 159.2° | 18.8° |
| O62 | S60 | C63 | O61 | 107.2° | 132.9° |
| O62 | S60 | C63 | C68 | 138.0° | 156.5° |
| O62 | S60 | C63 | C64 | 41.6° | 23.3° |
| O15 | S1 | O14 | C2 | 110.5° | 122.9° |
| O15 | S1 | O14 | N16 | 116.4° | 122.9° |
| O15 | S1 | C2 | N16 | 121.5° | 113.5° |
| O15 | S1 | C2 | C7 | 129.1° | 156.2° |
| O15 | S1 | C2 | C3 | 49.1° | 23.6° |
| O15 | S1 | N16 | O17 | 73.0° | 29.6° |
| O15 | S1 | N16 | C20 | 160.3° | 150.4° |
| O14 | S1 | C2 | N16 | 130.6° | 113.5° |
| O14 | S1 | C2 | C7 | 21.2° | 23.2° |
| O14 | S1 | C2 | C3 | 157.0° | 156.5° |
| O14 | S1 | N16 | O17 | 175.7° | 162.5° |
| O14 | S1 | N16 | C20 | 48.9° | 17.5° |
| N55 | S60 | C63 | O61 | 125.8° | 113.5° |
| N55 | S60 | C63 | C68 | 11.0° | 90.0° |
| N55 | S60 | C63 | C64 | 168.6° | 90.3° |
| S60 | N55 | C54 | C75 | 107.1° | 126.6° |
| S60 | N55 | C54 | C51 | 119.4° | 113.3° |
| S60 | N55 | C54 | H11 | 7.8° | 6.7° |
| C54 | N55 | S60 | C63 | 76.2° | 94.7° |
| C54 | N55 | S60 | O61 | 49.3° | 151.8° |
| N55 | C54 | C75 | O78 | 42.7° | 9.8° |
| N55 | C54 | C75 | N76 | 136.7° | 170.3° |
| N55 | C54 | C75 | C51 | 134.9° | 120.0° |
| N55 | C54 | C75 | H11 | 114.8° | 120.0° |
| N55 | C54 | C51 | H11 | 111.8° | 120.1° |
| N55 | C54 | C51 | C50 | 83.0° | 65.0° |
| N55 | C54 | C51 | H28 | 37.3° | 55.0° |
| N55 | C54 | C51 | H29 | 156.7° | 174.9° |
| C9 | C10 | C11 | H66 | 180.0° | 180.0° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | C5 | 178.5° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.2° |
| C10 | C9 | C8 | C13 | 1.5° | 0.2° |
| C9 | C10 | C11 | H6 | 179.8° | 179.9° |
| C11 | C10 | C9 | C8 | 0.7° | 0.0° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.2° |
| C11 | C10 | C9 | H5 | 179.3° | 180.0° |
| C10 | C11 | C12 | H7 | 179.8° | 179.8° |
| C9 | C8 | C5 | C6 | 33.9° | 179.8° |
| C9 | C8 | C5 | C4 | 142.4° | 0.3° |
| C9 | C8 | C5 | C13 | 176.8° | 179.8° |
| C9 | C8 | C13 | C12 | 1.5° | 0.2° |
| C9 | C8 | C13 | H8 | 178.5° | 179.7° |
| C8 | C9 | C10 | H66 | 179.3° | 180.0° |
| C71 | C70 | C69 | H18 | 180.0° | 179.5° |
| C70 | C71 | C72 | H17 | 180.0° | 179.7° |
| C71 | C70 | C69 | C66 | 178.3° | 179.8° |
| C71 | C70 | C69 | C74 | 1.8° | 0.5° |
| C70 | C71 | C72 | C73 | 0.0° | 0.3° |
| C70 | C71 | C72 | H16 | 180.0° | 179.8° |
| C69 | C70 | C71 | C72 | 1.0° | 0.5° |
| C70 | C69 | C66 | C67 | 97.7° | 0.3° |
| C70 | C69 | C66 | C65 | 82.3° | 179.8° |
| C70 | C69 | C66 | C74 | 176.5° | 179.7° |
| C70 | C69 | C74 | C73 | 1.7° | 0.3° |
| C70 | C69 | C74 | H14 | 178.3° | 179.8° |
| C69 | C70 | C71 | H17 | 179.0° | 179.7° |
| S60 | C63 | C68 | C64 | 179.7° | 179.8° |
| S60 | C63 | C68 | C67 | 179.6° | 180.0° |
| S60 | C63 | C64 | C65 | 180.0° | 179.7° |
| S60 | C63 | C68 | H12 | 0.4° | 0.0° |
| S60 | C63 | C64 | H20 | 0.0° | 0.0° |
| O61 | S60 | C63 | C68 | 114.7° | 23.6° |
| O61 | S60 | C63 | C64 | 65.6° | 156.2° |
| S1 | C2 | C7 | C3 | 178.2° | 179.7° |
| S1 | C2 | C7 | C6 | 178.3° | 179.7° |
| S1 | C2 | C3 | C4 | 178.2° | 179.7° |
| C2 | S1 | N16 | O17 | 46.3° | 83.9° |
| C2 | S1 | N16 | C20 | 80.4° | 96.1° |
| S1 | C2 | C3 | H1 | 1.8° | 0.3° |
| S1 | C2 | C7 | H4 | 1.7° | 0.3° |
| N16 | S1 | C2 | C7 | 109.4° | 90.3° |
| N16 | S1 | C2 | C3 | 72.4° | 90.0° |
| S1 | N16 | O17 | C20 | 126.2° | 180.0° |
| S1 | N16 | O17 | C19 | 105.3° | 89.6° |
| S1 | N16 | C20 | C21 | 81.1° | 111.5° |
| S1 | N16 | C20 | C26 | 153.2° | 128.6° |
| S1 | N16 | C20 | H56 | 35.8° | 8.5° |
| C71 | C72 | C73 | H16 | 180.0° | 180.0° |
| C71 | C72 | C73 | C74 | 0.1° | 0.0° |
| C71 | C72 | C73 | H15 | 179.9° | 180.0° |
| C72 | C71 | C70 | H18 | 179.0° | 180.0° |
| C2 | C7 | C6 | H4 | 180.0° | 179.9° |
| C2 | C7 | C6 | C5 | 1.0° | 0.0° |
| C7 | C2 | C3 | C4 | 0.0° | 0.0° |
| C7 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C7 | C6 | H3 | 179.1° | 180.0° |
| C6 | C7 | C2 | C3 | 0.1° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 2.1° | 0.0° |
| C7 | C6 | C5 | C8 | 178.3° | 180.0° |
| C63 | C68 | C67 | H12 | 180.0° | 179.9° |
| C68 | C63 | C64 | C65 | 0.3° | 0.5° |
| C63 | C68 | C67 | C66 | 0.4° | 0.1° |
| C63 | C68 | C67 | H13 | 179.6° | 180.0° |
| C68 | C63 | C64 | H20 | 179.7° | 179.8° |
| C64 | C63 | C68 | C67 | 0.0° | 0.2° |
| C63 | C64 | C65 | H20 | 180.0° | 179.7° |
| C63 | C64 | C65 | C66 | 0.3° | 0.5° |
| C64 | C63 | C68 | H12 | 179.9° | 179.7° |
| C63 | C64 | C65 | H19 | 179.7° | 179.7° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C2 | C3 | C4 | H2 | 178.9° | 180.0° |
| C3 | C2 | C7 | H4 | 179.9° | 179.9° |
| O78 | C75 | N76 | O77 | 0.2° | 0.1° |
| O78 | C75 | N76 | C54 | 179.4° | 179.9° |
| O78 | C75 | C54 | C51 | 177.6° | 110.2° |
| O78 | C75 | N76 | H9 | 179.8° | 180.0° |
| O78 | C75 | C54 | H11 | 72.1° | 129.8° |
| C68 | C67 | C66 | H13 | 180.0° | 179.9° |
| C68 | C67 | C66 | C65 | 0.4° | 0.1° |
| C68 | C67 | C66 | C69 | 179.5° | 180.0° |
| C6 | C5 | C4 | C3 | 2.1° | 0.0° |
| C6 | C5 | C4 | C8 | 176.3° | 180.0° |
| C6 | C5 | C8 | C13 | 149.3° | 0.0° |
| C6 | C5 | C4 | H2 | 177.9° | 180.0° |
| C5 | C6 | C7 | H4 | 179.1° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C8 | 178.4° | 180.0° |
| O77 | N76 | C75 | H9 | 180.0° | 180.0° |
| O77 | N76 | C75 | C54 | 179.6° | 180.0° |
| N76 | C75 | C54 | C51 | 1.8° | 69.7° |
| C75 | N76 | O77 | H10 | 0.1° | 180.0° |
| N76 | C75 | C54 | H11 | 108.5° | 50.3° |
| C75 | C54 | C51 | H11 | 110.4° | 119.9° |
| C75 | C54 | C51 | C50 | 139.2° | 175.0° |
| C54 | C75 | N76 | H9 | 0.4° | 0.1° |
| C75 | C54 | C51 | H28 | 100.5° | 65.0° |
| C75 | C54 | C51 | H29 | 18.9° | 54.9° |
| C64 | C65 | C66 | C67 | 0.1° | 0.2° |
| C64 | C65 | C66 | H19 | 180.0° | 179.7° |
| C64 | C65 | C66 | C69 | 179.9° | 179.7° |
| C54 | C51 | C50 | H28 | 120.3° | 120.0° |
| C54 | C51 | C50 | H29 | 120.3° | 120.1° |
| C54 | C51 | C50 | N49 | 174.5° | 180.0° |
| C54 | C51 | H28 | H29 | 119.1° | 120.0° |
| C54 | C51 | C50 | H30 | 53.6° | 60.0° |
| C54 | C51 | C50 | H31 | 64.7° | 60.0° |
| C4 | C5 | C8 | C13 | 34.4° | 180.0° |
| C5 | C4 | C3 | H1 | 178.9° | 180.0° |
| C4 | C5 | C6 | H3 | 177.9° | 180.0° |
| C5 | C8 | C13 | C12 | 178.2° | 180.0° |
| C8 | C5 | C4 | H2 | 1.6° | 0.0° |
| C8 | C5 | C6 | H3 | 1.7° | 0.0° |
| C5 | C8 | C9 | H5 | 1.5° | 0.0° |
| C5 | C8 | C13 | H8 | 1.8° | 0.0° |
| C11 | C12 | C13 | C8 | 0.6° | 0.0° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | H8 | 179.4° | 179.9° |
| C12 | C11 | C10 | H66 | 179.8° | 179.8° |
| C67 | C66 | C65 | C69 | 180.0° | 179.9° |
| C67 | C66 | C69 | C74 | 78.8° | 180.0° |
| C66 | C67 | C68 | H12 | 179.6° | 180.0° |
| C67 | C66 | C65 | H19 | 179.9° | 180.0° |
| C51 | C50 | N49 | H30 | 120.8° | 120.0° |
| C51 | C50 | N49 | H31 | 120.8° | 120.0° |
| C51 | C50 | N49 | C48 | 60.7° | 180.0° |
| C50 | C51 | C54 | H11 | 28.8° | 55.1° |
| C50 | C51 | H28 | H29 | 119.0° | 120.0° |
| C51 | C50 | H30 | H31 | 117.4° | 120.0° |
| C51 | C50 | N49 | H32 | 119.3° | 0.0° |
| C8 | C13 | C12 | H8 | 180.0° | 180.0° |
| C13 | C8 | C9 | H5 | 178.5° | 179.8° |
| C8 | C13 | C12 | H7 | 179.4° | 180.0° |
| C65 | C66 | C69 | C74 | 101.2° | 0.1° |
| C65 | C66 | C67 | H13 | 179.5° | 180.0° |
| C66 | C65 | C64 | H20 | 179.7° | 179.8° |
| C66 | C69 | C74 | C73 | 178.3° | 180.0° |
| C69 | C66 | C67 | H13 | 0.5° | 0.1° |
| C66 | C69 | C74 | H14 | 1.7° | 0.1° |
| C66 | C69 | C70 | H18 | 1.7° | 0.3° |
| C69 | C66 | C65 | H19 | 0.1° | 0.1° |
| C69 | C74 | C73 | C72 | 0.7° | 0.0° |
| C69 | C74 | C73 | H14 | 180.0° | 180.0° |
| C69 | C74 | C73 | H15 | 179.3° | 180.0° |
| C74 | C69 | C70 | H18 | 178.1° | 180.0° |
| C13 | C12 | C11 | H6 | 179.8° | 179.9° |
| N16 | O17 | C19 | C24 | 157.3° | 121.7° |
| N16 | O17 | C19 | C23 | 82.5° | 118.3° |
| O17 | N16 | C20 | C21 | 45.4° | 68.6° |
| O17 | N16 | C20 | C26 | 80.2° | 51.4° |
| O17 | N16 | C20 | H56 | 162.4° | 171.4° |
| N16 | O17 | C19 | H59 | 37.3° | 1.7° |
| C20 | N16 | O17 | C19 | 128.5° | 90.5° |
| N16 | C20 | C21 | C26 | 128.2° | 120.0° |
| N16 | C20 | C21 | H56 | 117.2° | 120.1° |
| N16 | C20 | C26 | H56 | 117.8° | 120.1° |
| N16 | C20 | C21 | N22 | 121.1° | 173.3° |
| N16 | C20 | C21 | O25 | 56.7° | 6.7° |
| N16 | C20 | C26 | C27 | 179.7° | 65.0° |
| N16 | C20 | C26 | H54 | 59.9° | 54.9° |
| N16 | C20 | C26 | H55 | 59.4° | 175.0° |
| C72 | C73 | C74 | H15 | 180.0° | 180.0° |
| C72 | C73 | C74 | H14 | 179.2° | 180.0° |
| C73 | C72 | C71 | H17 | 180.0° | 180.0° |
| C50 | N49 | C48 | H32 | 180.0° | 180.0° |
| C50 | N49 | C48 | C47 | 178.4° | 180.0° |
| C50 | N49 | C48 | O53 | 1.6° | 0.0° |
| N49 | C50 | C51 | H28 | 65.2° | 60.0° |
| N49 | C50 | C51 | H29 | 54.2° | 59.9° |
| N49 | C50 | H30 | H31 | 117.4° | 120.0° |
| N49 | C48 | C47 | O53 | 179.9° | 180.0° |
| N49 | C48 | C47 | C46 | 120.8° | 180.0° |
| C48 | N49 | C50 | H30 | 60.1° | 60.0° |
| C48 | N49 | C50 | H31 | 178.5° | 60.0° |
| N49 | C48 | C47 | H33 | 1.0° | 60.0° |
| N49 | C48 | C47 | H34 | 119.5° | 60.0° |
| O17 | C19 | C24 | C23 | 121.7° | 120.0° |
| O17 | C19 | C24 | H59 | 120.8° | 120.1° |
| O17 | C19 | C23 | H59 | 120.7° | 120.0° |
| O17 | C19 | C24 | H60 | 180.0° | 66.6° |
| O17 | C19 | C24 | H61 | 60.0° | 53.4° |
| O17 | C19 | C24 | H62 | 60.0° | 173.4° |
| O17 | C19 | C23 | H63 | 180.0° | 60.0° |
| O17 | C19 | C23 | H64 | 60.0° | 180.0° |
| O17 | C19 | C23 | H65 | 60.0° | 60.0° |
| C24 | C19 | C23 | H59 | 117.8° | 119.9° |
| C19 | C24 | H60 | H61 | 120.0° | 120.0° |
| C19 | C24 | H60 | H62 | 120.0° | 120.0° |
| C19 | C24 | H61 | H62 | 120.0° | 120.0° |
| C24 | C19 | C23 | H63 | 58.5° | 180.0° |
| C24 | C19 | C23 | H64 | 178.6° | 60.0° |
| C24 | C19 | C23 | H65 | 61.5° | 60.1° |
| C23 | C19 | C24 | H60 | 58.3° | 173.4° |
| C23 | C19 | C24 | H61 | 61.7° | 66.6° |
| C23 | C19 | C24 | H62 | 178.3° | 53.4° |
| C19 | C23 | H63 | H64 | 120.0° | 120.0° |
| C19 | C23 | H63 | H65 | 120.0° | 120.0° |
| C19 | C23 | H64 | H65 | 120.0° | 120.0° |
| C74 | C73 | C72 | H16 | 179.9° | 180.0° |
| C48 | C47 | C46 | H33 | 119.7° | 120.0° |
| C48 | C47 | C46 | H34 | 119.7° | 120.1° |
| C48 | C47 | C46 | C45 | 117.0° | 180.0° |
| C47 | C48 | N49 | H32 | 1.6° | 0.0° |
| C48 | C47 | H33 | H34 | 120.7° | 120.0° |
| C48 | C47 | C46 | H35 | 122.5° | 60.0° |
| C48 | C47 | C46 | H36 | 3.4° | 60.0° |
| O53 | C48 | C47 | C46 | 59.1° | 0.0° |
| O53 | C48 | N49 | H32 | 178.4° | 180.0° |
| O53 | C48 | C47 | H33 | 178.9° | 120.0° |
| O53 | C48 | C47 | H34 | 60.6° | 120.1° |
| C21 | C20 | C26 | H56 | 115.0° | 119.9° |
| C20 | C21 | N22 | O25 | 177.9° | 179.9° |
| C20 | C21 | N22 | O23 | 179.6° | 180.0° |
| C21 | C20 | C26 | C27 | 53.2° | 175.0° |
| C21 | C20 | C26 | H54 | 67.2° | 65.0° |
| C21 | C20 | C26 | H55 | 173.5° | 55.0° |
| C20 | C21 | N22 | H57 | 0.4° | 0.0° |
| C26 | C20 | C21 | N22 | 110.8° | 66.8° |
| C26 | C20 | C21 | O25 | 71.4° | 113.3° |
| C20 | C26 | C27 | H54 | 120.3° | 120.0° |
| C20 | C26 | C27 | H55 | 120.3° | 120.0° |
| C20 | C26 | C27 | N28 | 102.4° | 180.0° |
| C20 | C26 | C27 | H52 | 138.1° | 60.0° |
| C20 | C26 | C27 | H53 | 17.1° | 60.0° |
| C20 | C26 | H54 | H55 | 119.0° | 120.1° |
| C47 | C46 | C45 | H35 | 120.5° | 120.0° |
| C47 | C46 | C45 | H36 | 120.4° | 120.0° |
| C47 | C46 | C45 | N44 | 165.5° | 180.0° |
| C46 | C47 | H33 | H34 | 120.7° | 120.0° |
| C47 | C46 | H35 | H36 | 118.7° | 120.0° |
| C47 | C46 | C45 | H37 | 45.2° | 60.1° |
| C47 | C46 | C45 | H38 | 74.3° | 60.0° |
| C21 | N22 | O23 | H57 | 180.0° | 180.0° |
| N22 | C21 | C20 | H56 | 3.9° | 53.2° |
| C21 | N22 | O23 | H58 | 0.8° | 180.0° |
| O23 | N22 | C21 | O25 | 1.7° | 0.1° |
| O25 | C21 | C20 | H56 | 173.9° | 126.7° |
| O25 | C21 | N22 | H57 | 178.3° | 180.0° |
| C26 | C27 | N28 | H52 | 119.5° | 120.0° |
| C26 | C27 | N28 | H53 | 119.5° | 120.0° |
| C26 | C27 | N28 | C29 | 156.8° | 180.0° |
| C26 | C27 | N28 | H51 | 23.2° | 0.0° |
| C26 | C27 | H52 | H53 | 121.6° | 120.0° |
| C27 | C26 | H54 | H55 | 119.0° | 119.9° |
| C27 | C26 | C20 | H56 | 61.9° | 55.1° |
| C46 | C45 | N44 | H37 | 120.3° | 120.0° |
| C46 | C45 | N44 | H38 | 120.2° | 120.0° |
| C46 | C45 | N44 | C43 | 132.5° | 180.0° |
| C45 | C46 | C47 | H33 | 2.7° | 60.1° |
| C45 | C46 | C47 | H34 | 123.2° | 59.9° |
| C45 | C46 | H35 | H36 | 118.7° | 120.0° |
| C46 | C45 | H37 | H38 | 119.2° | 120.1° |
| C46 | C45 | N44 | H39 | 47.6° | 0.0° |
| C27 | N28 | C29 | H51 | 180.0° | 180.0° |
| C27 | N28 | C29 | O36 | 0.2° | 0.0° |
| C27 | N28 | C29 | C30 | 179.9° | 180.0° |
| N28 | C27 | H52 | H53 | 121.6° | 120.0° |
| N28 | C27 | C26 | H54 | 17.9° | 60.0° |
| N28 | C27 | C26 | H55 | 137.3° | 60.0° |
| C45 | N44 | C43 | H39 | 180.0° | 180.0° |
| C45 | N44 | C43 | O52 | 1.1° | 0.0° |
| C45 | N44 | C43 | C39 | 179.5° | 180.0° |
| N44 | C45 | C46 | H35 | 74.1° | 60.0° |
| N44 | C45 | C46 | H36 | 45.1° | 60.0° |
| N44 | C45 | H37 | H38 | 119.2° | 120.0° |
| N28 | C29 | O36 | C30 | 179.7° | 180.0° |
| N28 | C29 | C30 | C31 | 164.9° | 180.0° |
| N28 | C29 | C30 | H49 | 76.4° | 60.0° |
| N28 | C29 | C30 | H50 | 46.3° | 60.0° |
| C29 | N28 | C27 | H52 | 83.7° | 60.0° |
| C29 | N28 | C27 | H53 | 37.4° | 60.0° |
| O36 | C29 | C30 | C31 | 14.7° | 0.0° |
| O36 | C29 | C30 | H49 | 103.9° | 120.0° |
| O36 | C29 | C30 | H50 | 133.3° | 120.0° |
| O36 | C29 | N28 | H51 | 179.8° | 180.0° |
| N44 | C43 | O52 | C39 | 178.4° | 180.0° |
| N44 | C43 | C39 | C38 | 89.3° | 180.0° |
| N44 | C43 | C39 | C40 | 89.4° | 0.2° |
| C43 | N44 | C45 | H37 | 107.3° | 60.0° |
| C43 | N44 | C45 | H38 | 12.2° | 60.0° |
| C29 | C30 | C31 | H49 | 118.6° | 119.9° |
| C29 | C30 | C31 | H50 | 118.6° | 120.1° |
| C29 | C30 | C31 | C32 | 170.1° | 180.0° |
| C29 | C30 | C31 | H47 | 48.8° | 60.0° |
| C29 | C30 | C31 | H48 | 68.6° | 59.9° |
| C29 | C30 | H49 | H50 | 124.0° | 120.0° |
| C30 | C29 | N28 | H51 | 0.1° | 0.1° |
| O52 | C43 | C39 | C38 | 89.1° | 0.0° |
| O52 | C43 | C39 | C40 | 92.2° | 179.7° |
| O52 | C43 | N44 | H39 | 178.9° | 180.0° |
| C43 | C39 | C38 | C40 | 178.7° | 179.8° |
| C43 | C39 | C38 | C37 | 179.9° | 180.0° |
| C43 | C39 | C40 | C41 | 179.8° | 180.0° |
| C39 | C43 | N44 | H39 | 0.5° | 0.0° |
| C43 | C39 | C38 | H40 | 0.1° | 0.0° |
| C43 | C39 | C40 | H41 | 0.2° | 0.0° |
| C30 | C31 | C32 | H47 | 121.3° | 119.9° |
| C30 | C31 | C32 | H48 | 121.3° | 120.1° |
| C30 | C31 | C32 | N33 | 48.3° | 180.0° |
| C30 | C31 | C32 | H45 | 169.3° | 60.0° |
| C30 | C31 | C32 | H46 | 72.6° | 60.0° |
| C30 | C31 | H47 | H48 | 115.8° | 120.0° |
| C31 | C30 | H49 | H50 | 123.9° | 120.0° |
| C31 | C32 | N33 | H45 | 121.0° | 120.0° |
| C31 | C32 | N33 | H46 | 120.9° | 120.0° |
| C31 | C32 | N33 | C34 | 70.5° | 180.0° |
| C31 | C32 | N33 | H44 | 109.6° | 0.0° |
| C31 | C32 | H45 | H46 | 117.0° | 120.0° |
| C32 | C31 | H47 | H48 | 115.8° | 120.0° |
| C32 | C31 | C30 | H49 | 71.3° | 60.1° |
| C32 | C31 | C30 | H50 | 51.5° | 59.9° |
| C39 | C38 | C37 | H40 | 180.0° | 180.0° |
| C38 | C39 | C40 | C41 | 1.1° | 0.2° |
| C39 | C38 | C37 | C34 | 179.3° | 179.9° |
| C39 | C38 | C37 | C42 | 1.7° | 0.1° |
| C38 | C39 | C40 | H41 | 178.9° | 179.7° |
| C40 | C39 | C38 | C37 | 1.3° | 0.2° |
| C39 | C40 | C41 | H41 | 180.0° | 180.0° |
| C39 | C40 | C41 | C42 | 1.2° | 0.1° |
| C40 | C39 | C38 | H40 | 178.7° | 179.7° |
| C39 | C40 | C41 | H42 | 178.8° | 179.9° |
| C38 | C37 | C34 | C42 | 177.5° | 180.0° |
| C38 | C37 | C42 | C41 | 1.8° | 0.4° |
| C38 | C37 | C34 | N33 | 49.8° | 180.0° |
| C38 | C37 | C34 | O35 | 128.4° | 0.0° |
| C38 | C37 | C42 | H43 | 178.2° | 180.0° |
| C40 | C41 | C42 | C37 | 1.6° | 0.4° |
| C40 | C41 | C42 | H42 | 180.0° | 180.0° |
| C40 | C41 | C42 | H43 | 178.4° | 180.0° |
| C32 | N33 | C34 | C37 | 2.7° | 180.0° |
| C32 | N33 | C34 | H44 | 180.0° | 180.0° |
| C32 | N33 | C34 | O35 | 179.1° | 0.0° |
| N33 | C32 | H45 | H46 | 117.0° | 120.0° |
| N33 | C32 | C31 | H47 | 73.0° | 60.0° |
| N33 | C32 | C31 | H48 | 169.6° | 60.0° |
| C34 | C37 | C42 | C41 | 179.3° | 179.7° |
| C37 | C34 | N33 | O35 | 178.2° | 180.0° |
| C34 | C37 | C38 | H40 | 0.7° | 0.0° |
| C34 | C37 | C42 | H43 | 0.7° | 0.0° |
| C37 | C34 | N33 | H44 | 177.4° | 0.0° |
| C37 | C42 | C41 | H43 | 180.0° | 179.6° |
| C42 | C37 | C34 | N33 | 132.7° | 0.0° |
| C42 | C37 | C34 | O35 | 49.1° | 180.0° |
| C42 | C37 | C38 | H40 | 178.3° | 180.0° |
| C37 | C42 | C41 | H42 | 178.4° | 179.7° |
| C42 | C41 | C40 | H41 | 178.8° | 180.0° |
| C34 | N33 | C32 | H45 | 50.5° | 60.0° |
| C34 | N33 | C32 | H46 | 168.6° | 60.0° |
| O35 | C34 | N33 | H44 | 0.9° | 180.0° |
| H1 | C3 | C4 | H2 | 1.0° | 0.0° |
| H3 | C6 | C7 | H4 | 0.9° | 0.1° |
| H5 | C9 | C10 | H66 | 0.7° | 0.0° |
| H6 | C11 | C12 | H7 | 0.2° | 0.1° |
| H6 | C11 | C10 | H66 | 0.2° | 0.1° |
| H7 | C12 | C13 | H8 | 0.6° | 0.0° |
| H9 | N76 | O77 | H10 | 179.9° | 0.1° |
| H11 | C54 | C51 | H28 | 149.0° | 175.0° |
| H11 | C54 | C51 | H29 | 91.5° | 65.0° |
| H12 | C68 | C67 | H13 | 0.5° | 0.0° |
| H14 | C74 | C73 | H15 | 0.7° | 0.0° |
| H15 | C73 | C72 | H16 | 0.1° | 0.0° |
| H16 | C72 | C71 | H17 | 0.0° | 0.0° |
| H17 | C71 | C70 | H18 | 1.0° | 0.2° |
| H19 | C65 | C64 | H20 | 0.3° | 0.0° |
| H21 | C57 | C59 | H22 | 59.9° | 61.5° |
| H21 | C57 | C59 | H23 | 179.9° | 58.4° |
| H21 | C57 | C59 | H24 | 60.1° | 178.5° |
| H21 | C57 | C58 | H25 | 59.4° | 60.1° |
| H21 | C57 | C58 | H26 | 60.6° | 60.0° |
| H21 | C57 | C58 | H27 | 179.5° | 180.0° |
| H22 | C59 | H23 | H24 | 120.0° | 120.0° |
| H25 | C58 | H26 | H27 | 120.0° | 120.0° |
| H28 | C51 | C50 | H30 | 173.9° | NaN° |
| H28 | C51 | C50 | H31 | 55.6° | 60.0° |
| H29 | C51 | C50 | H30 | 66.7° | 60.0° |
| H29 | C51 | C50 | H31 | 175.0° | 180.0° |
| H30 | C50 | N49 | H32 | 119.9° | 120.0° |
| H31 | C50 | N49 | H32 | 1.5° | 120.0° |
| H33 | C47 | C46 | H35 | 117.8° | 180.0° |
| H33 | C47 | C46 | H36 | 123.1° | 59.9° |
| H34 | C47 | C46 | H35 | 2.8° | 60.0° |
| H34 | C47 | C46 | H36 | 116.4° | 179.9° |
| H35 | C46 | C45 | H37 | 165.7° | 180.0° |
| H35 | C46 | C45 | H38 | 46.2° | 60.0° |
| H36 | C46 | C45 | H37 | 75.2° | 59.9° |
| H36 | C46 | C45 | H38 | 165.3° | 180.0° |
| H37 | C45 | N44 | H39 | 72.7° | 120.0° |
| H38 | C45 | N44 | H39 | 167.8° | 120.0° |
| H41 | C40 | C41 | H42 | 1.2° | 0.0° |
| H42 | C41 | C42 | H43 | 1.6° | 0.0° |
| H44 | N33 | C32 | H45 | 129.4° | 120.0° |
| H44 | N33 | C32 | H46 | 11.4° | 120.0° |
| H45 | C32 | C31 | H47 | 48.0° | 179.9° |
| H45 | C32 | C31 | H48 | 69.4° | 60.0° |
| H46 | C32 | C31 | H47 | 166.0° | 59.9° |
| H46 | C32 | C31 | H48 | 48.7° | 180.0° |
| H47 | C31 | C30 | H49 | 167.4° | 180.0° |
| H47 | C31 | C30 | H50 | 69.8° | 60.0° |
| H48 | C31 | C30 | H49 | 50.1° | 60.0° |
| H48 | C31 | C30 | H50 | 172.8° | NaN° |
| H51 | N28 | C27 | H52 | 96.3° | 120.0° |
| H51 | N28 | C27 | H53 | 142.6° | 120.0° |
| H52 | C27 | C26 | H54 | 101.6° | 180.0° |
| H52 | C27 | C26 | H55 | 17.8° | 60.0° |
| H53 | C27 | C26 | H54 | 137.4° | 60.0° |
| H53 | C27 | C26 | H55 | 103.3° | 180.0° |
| H54 | C26 | C20 | H56 | 177.8° | 175.0° |
| H55 | C26 | C20 | H56 | 58.5° | 64.9° |
| H57 | N22 | O23 | H58 | 179.2° | 0.0° |
| H59 | C19 | C24 | H60 | 59.2° | 53.5° |
| H59 | C19 | C24 | H61 | 179.2° | 173.4° |
| H59 | C19 | C24 | H62 | 60.8° | 66.5° |
| H59 | C19 | C23 | H63 | 59.3° | 60.1° |
| H59 | C19 | C23 | H64 | 60.8° | 60.0° |
| H59 | C19 | C23 | H65 | 179.3° | 180.0° |
| H60 | C24 | H61 | H62 | 120.0° | 120.0° |
| H63 | C23 | H64 | H65 | 120.0° | 120.0° |
