ZYF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C3 | sing | 1.36Å | 1.26Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C10 | sing | 1.48Å | 1.40Å | |
| C10 | N11 | doub | 1.30Å | 1.28Å | |
| C10 | O14 | sing | 1.35Å | 1.23Å | |
| N11 | C12 | sing | 1.48Å | 1.38Å | |
| C12 | C13 | sing | 1.55Å | 1.54Å | |
| C12 | C15 | sing | 1.51Å | 1.46Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | O14 | sing | 1.44Å | 1.33Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | O16 | doub | 1.21Å | 1.23Å | |
| C15 | N17 | sing | 1.35Å | 1.30Å | |
| N17 | C18 | sing | 1.47Å | 1.41Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.47Å | |
| C18 | C39 | sing | 1.53Å | 1.57Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | O20 | doub | 1.21Å | 1.22Å | |
| C19 | O21 | sing | 1.34Å | 1.25Å | |
| O21 | C22 | sing | 1.45Å | 1.35Å | |
| C22 | C25 | sing | 1.53Å | 1.57Å | |
| C22 | C56 | sing | 1.53Å | 1.56Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | C27 | sing | 1.51Å | 1.45Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C27 | O28 | doub | 1.21Å | 1.22Å | |
| C27 | N29 | sing | 1.35Å | 1.30Å | |
| N29 | C30 | sing | 1.47Å | 1.41Å | |
| N29 | HN29 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.53Å | 1.57Å | |
| C30 | C37 | sing | 1.51Å | 1.46Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.52Å | 1.56Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.52Å | 1.55Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 1.55Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C34 | N35 | sing | 1.47Å | 1.40Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| N35 | O36 | sing | 1.42Å | 1.28Å | |
| N35 | C37 | sing | 1.33Å | 1.30Å | |
| O36 | HO36 | sing | 0.97Å | 0.95Å | |
| C37 | O38 | doub | 1.21Å | 1.22Å | |
| C39 | C40 | sing | 1.53Å | 1.56Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C40 | C41 | sing | 1.53Å | 1.56Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C41 | C42 | sing | 1.53Å | 1.56Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C42 | N43 | sing | 1.47Å | 1.42Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| N43 | O44 | sing | 1.42Å | 1.28Å | |
| N43 | C45 | sing | 1.35Å | 1.32Å | |
| O44 | HO44 | sing | 0.97Å | 0.95Å | |
| C45 | O46 | doub | 1.22Å | 1.23Å | |
| C45 | C47 | sing | 1.47Å | 1.36Å | |
| C47 | C48 | doub | 1.33Å | 1.34Å | |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | sing | 1.51Å | 1.46Å | |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C49 | C50 | sing | 1.53Å | 1.55Å | |
| C49 | H49 | sing | 1.09Å | 1.10Å | |
| C49 | H49A | sing | 1.09Å | 1.10Å | |
| C50 | C51 | sing | 1.53Å | 1.55Å | |
| C50 | H50 | sing | 1.09Å | 1.10Å | |
| C50 | H50A | sing | 1.09Å | 1.10Å | |
| C51 | C52 | sing | 1.53Å | 1.55Å | |
| C51 | H51 | sing | 1.09Å | 1.10Å | |
| C51 | H51A | sing | 1.09Å | 1.10Å | |
| C52 | C53 | sing | 1.53Å | 1.55Å | |
| C52 | H52 | sing | 1.09Å | 1.10Å | |
| C52 | H52A | sing | 1.09Å | 1.10Å | |
| C53 | C54 | sing | 1.53Å | 1.55Å | |
| C53 | H53 | sing | 1.09Å | 1.10Å | |
| C53 | H53A | sing | 1.09Å | 1.10Å | |
| O53 | C57 | sing | 1.34Å | 1.23Å | |
| C54 | C55 | sing | 1.53Å | 1.55Å | |
| C54 | H54 | sing | 1.09Å | 1.10Å | |
| C54 | H54A | sing | 1.09Å | 1.10Å | |
| O54 | C57 | doub | 1.21Å | 1.22Å | |
| C55 | C57 | sing | 1.51Å | 1.45Å | |
| C55 | H55 | sing | 1.09Å | 1.10Å | |
| C55 | H55A | sing | 1.09Å | 1.10Å | |
| C56 | H56 | sing | 1.09Å | 1.10Å | |
| C56 | H56A | sing | 1.09Å | 1.10Å | |
| C56 | H56B | sing | 1.09Å | 1.10Å | |
| O53 | H531 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | O2 | HO2 | 109.5° | 113.9° |
| O2 | C3 | C4 | 117.2° | 120.2° |
| O2 | C3 | C8 | 122.0° | 120.1° |
| C4 | C3 | C8 | 120.7° | 119.7° |
| C3 | C4 | C5 | 120.5° | 120.1° |
| C3 | C4 | H4 | 119.8° | 119.9° |
| C3 | C8 | C7 | 117.5° | 119.7° |
| C3 | C8 | C10 | 122.3° | 120.1° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.3° |
| C4 | C5 | H5 | 120.1° | 119.8° |
| C6 | C5 | H5 | 120.2° | 119.8° |
| C5 | C6 | C7 | 120.1° | 120.3° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C7 | C6 | H6 | 120.0° | 119.8° |
| C6 | C7 | C8 | 121.5° | 119.9° |
| C6 | C7 | H7 | 119.3° | 120.1° |
| C8 | C7 | H7 | 119.2° | 120.1° |
| C7 | C8 | C10 | 120.2° | 120.2° |
| C8 | C10 | N11 | 125.3° | 123.1° |
| C8 | C10 | O14 | 124.4° | 123.1° |
| N11 | C10 | O14 | 110.3° | 113.8° |
| C10 | N11 | C12 | 112.4° | 108.5° |
| C10 | O14 | C13 | 115.2° | 107.6° |
| N11 | C12 | C13 | 99.8° | 102.0° |
| N11 | C12 | C15 | 113.7° | 110.9° |
| N11 | C12 | H12 | 115.0° | 110.9° |
| C13 | C12 | C15 | 114.5° | 110.9° |
| C13 | C12 | H12 | 114.2° | 110.9° |
| C12 | C13 | O14 | 102.3° | 101.3° |
| C12 | C13 | H13 | 112.0° | 111.1° |
| C12 | C13 | H13A | 111.9° | 111.1° |
| C15 | C12 | H12 | 100.4° | 110.9° |
| C12 | C15 | O16 | 118.3° | 120.0° |
| C12 | C15 | N17 | 119.7° | 120.0° |
| O14 | C13 | H13 | 112.0° | 111.2° |
| O14 | C13 | H13A | 112.0° | 110.9° |
| H13 | C13 | H13A | 106.9° | 111.0° |
| O16 | C15 | N17 | 122.0° | 120.0° |
| C15 | N17 | C18 | 129.5° | 120.0° |
| C15 | N17 | HN17 | 115.2° | 120.0° |
| C18 | N17 | HN17 | 115.3° | 120.0° |
| N17 | C18 | C19 | 111.6° | 109.5° |
| N17 | C18 | C39 | 115.1° | 109.4° |
| N17 | C18 | H18 | 105.1° | 109.5° |
| C19 | C18 | C39 | 113.0° | 109.5° |
| C19 | C18 | H18 | 107.7° | 109.5° |
| C18 | C19 | O20 | 118.9° | 120.0° |
| C18 | C19 | O21 | 127.5° | 120.0° |
| C39 | C18 | H18 | 103.4° | 109.5° |
| C18 | C39 | C40 | 113.1° | 109.5° |
| C18 | C39 | H39 | 108.2° | 109.5° |
| C18 | C39 | H39A | 108.3° | 109.4° |
| O20 | C19 | O21 | 113.5° | 120.0° |
| C19 | O21 | C22 | 136.6° | 117.0° |
| O21 | C22 | C25 | 116.6° | 109.5° |
| O21 | C22 | C56 | 112.2° | 109.5° |
| O21 | C22 | H22 | 103.0° | 109.5° |
| C25 | C22 | C56 | 112.3° | 109.4° |
| C25 | C22 | H22 | 103.0° | 109.5° |
| C22 | C25 | C27 | 114.4° | 109.5° |
| C22 | C25 | H25 | 107.9° | 109.5° |
| C22 | C25 | H25A | 107.8° | 109.4° |
| C56 | C22 | H22 | 108.4° | 109.4° |
| C22 | C56 | H56 | 109.5° | 109.5° |
| C22 | C56 | H56A | 109.4° | 109.4° |
| C22 | C56 | H56B | 109.5° | 109.4° |
| C27 | C25 | H25 | 107.9° | 109.5° |
| C27 | C25 | H25A | 107.9° | 109.5° |
| C25 | C27 | O28 | 119.4° | 120.0° |
| C25 | C27 | N29 | 121.8° | 120.0° |
| H25 | C25 | H25A | 111.0° | 109.4° |
| O28 | C27 | N29 | 118.7° | 120.0° |
| C27 | N29 | C30 | 123.9° | 120.0° |
| C27 | N29 | HN29 | 118.1° | 120.1° |
| C30 | N29 | HN29 | 118.0° | 119.9° |
| N29 | C30 | C31 | 108.2° | 109.6° |
| N29 | C30 | C37 | 113.2° | 109.6° |
| N29 | C30 | H30 | 109.6° | 109.6° |
| C31 | C30 | C37 | 114.4° | 108.5° |
| C31 | C30 | H30 | 108.4° | 109.7° |
| C30 | C31 | C32 | 118.7° | 110.8° |
| C30 | C31 | H31 | 106.5° | 109.2° |
| C30 | C31 | H31A | 106.5° | 109.2° |
| C37 | C30 | H30 | 102.8° | 109.8° |
| C30 | C37 | N35 | 119.5° | 120.2° |
| C30 | C37 | O38 | 122.1° | 119.9° |
| C32 | C31 | H31 | 106.5° | 109.2° |
| C32 | C31 | H31A | 106.5° | 109.2° |
| C31 | C32 | C33 | 115.6° | 113.9° |
| C31 | C32 | H32 | 107.5° | 108.6° |
| C31 | C32 | H32A | 107.5° | 108.6° |
| H31 | C31 | H31A | 112.3° | 109.2° |
| C33 | C32 | H32 | 107.5° | 108.6° |
| C33 | C32 | H32A | 107.5° | 108.6° |
| C32 | C33 | C34 | 113.1° | 110.9° |
| C32 | C33 | H33 | 108.3° | 109.2° |
| C32 | C33 | H33A | 108.3° | 109.2° |
| H32 | C32 | H32A | 111.4° | 108.4° |
| C34 | C33 | H33 | 108.3° | 109.1° |
| C34 | C33 | H33A | 108.3° | 109.2° |
| C33 | C34 | N35 | 113.9° | 108.7° |
| C33 | C34 | H34 | 108.0° | 109.6° |
| C33 | C34 | H34A | 108.0° | 109.6° |
| H33 | C33 | H33A | 110.6° | 109.2° |
| N35 | C34 | H34 | 108.0° | 109.6° |
| N35 | C34 | H34A | 108.0° | 109.6° |
| C34 | N35 | O36 | 119.5° | 119.8° |
| C34 | N35 | C37 | 123.0° | 120.5° |
| H34 | C34 | H34A | 110.9° | 109.7° |
| O36 | N35 | C37 | 117.5° | 119.7° |
| N35 | O36 | HO36 | 109.5° | 114.0° |
| N35 | C37 | O38 | 118.3° | 119.9° |
| C40 | C39 | H39 | 108.3° | 109.5° |
| C40 | C39 | H39A | 108.2° | 109.5° |
| C39 | C40 | C41 | 113.6° | 109.4° |
| C39 | C40 | H40 | 108.1° | 109.5° |
| C39 | C40 | H40A | 108.1° | 109.4° |
| H39 | C39 | H39A | 110.7° | 109.5° |
| C41 | C40 | H40 | 108.1° | 109.5° |
| C41 | C40 | H40A | 108.1° | 109.5° |
| C40 | C41 | C42 | 113.1° | 109.4° |
| C40 | C41 | H41 | 108.3° | 109.5° |
| C40 | C41 | H41A | 108.3° | 109.4° |
| H40 | C40 | H40A | 110.8° | 109.4° |
| C42 | C41 | H41 | 108.3° | 109.5° |
| C42 | C41 | H41A | 108.3° | 109.5° |
| C41 | C42 | N43 | 113.7° | 109.4° |
| C41 | C42 | H42 | 108.1° | 109.5° |
| C41 | C42 | H42A | 108.1° | 109.5° |
| H41 | C41 | H41A | 110.6° | 109.5° |
| N43 | C42 | H42 | 108.1° | 109.5° |
| N43 | C42 | H42A | 108.1° | 109.5° |
| C42 | N43 | O44 | 116.8° | 120.0° |
| C42 | N43 | C45 | 126.3° | 120.0° |
| H42 | C42 | H42A | 110.8° | 109.5° |
| O44 | N43 | C45 | 116.9° | 120.0° |
| N43 | O44 | HO44 | 109.5° | 114.0° |
| N43 | C45 | O46 | 119.9° | 120.0° |
| N43 | C45 | C47 | 123.0° | 120.0° |
| O46 | C45 | C47 | 117.1° | 120.0° |
| C45 | C47 | C48 | 125.9° | 120.0° |
| C45 | C47 | H47 | 117.1° | 120.0° |
| C48 | C47 | H47 | 117.0° | 120.0° |
| C47 | C48 | C49 | 126.9° | 120.0° |
| C47 | C48 | H48 | 116.6° | 120.0° |
| C49 | C48 | H48 | 116.6° | 120.0° |
| C48 | C49 | C50 | 110.6° | 109.5° |
| C48 | C49 | H49 | 109.1° | 109.5° |
| C48 | C49 | H49A | 109.1° | 109.5° |
| C50 | C49 | H49 | 109.1° | 109.5° |
| C50 | C49 | H49A | 109.1° | 109.5° |
| C49 | C50 | C51 | 113.3° | 109.5° |
| C49 | C50 | H50 | 108.2° | 109.5° |
| C49 | C50 | H50A | 108.2° | 109.5° |
| H49 | C49 | H49A | 109.9° | 109.4° |
| C51 | C50 | H50 | 108.2° | 109.4° |
| C51 | C50 | H50A | 108.2° | 109.5° |
| C50 | C51 | C52 | 112.6° | 109.5° |
| C50 | C51 | H51 | 108.5° | 109.5° |
| C50 | C51 | H51A | 108.5° | 109.5° |
| H50 | C50 | H50A | 110.7° | 109.4° |
| C52 | C51 | H51 | 108.4° | 109.4° |
| C52 | C51 | H51A | 108.5° | 109.5° |
| C51 | C52 | C53 | 112.7° | 109.5° |
| C51 | C52 | H52 | 108.4° | 109.4° |
| C51 | C52 | H52A | 108.4° | 109.5° |
| H51 | C51 | H51A | 110.4° | 109.5° |
| C53 | C52 | H52 | 108.4° | 109.5° |
| C53 | C52 | H52A | 108.4° | 109.5° |
| C52 | C53 | C54 | 112.6° | 109.5° |
| C52 | C53 | H53 | 108.4° | 109.5° |
| C52 | C53 | H53A | 108.5° | 109.5° |
| H52 | C52 | H52A | 110.5° | 109.5° |
| C54 | C53 | H53 | 108.5° | 109.5° |
| C54 | C53 | H53A | 108.4° | 109.4° |
| C53 | C54 | C55 | 112.8° | 109.5° |
| C53 | C54 | H54 | 108.3° | 109.5° |
| C53 | C54 | H54A | 108.4° | 109.5° |
| H53 | C53 | H53A | 110.5° | 109.5° |
| O53 | C57 | O54 | 118.0° | 120.0° |
| O53 | C57 | C55 | 121.0° | 120.0° |
| C57 | O53 | H531 | 109.5° | 117.0° |
| C55 | C54 | H54 | 108.4° | 109.4° |
| C55 | C54 | H54A | 108.4° | 109.5° |
| C54 | C55 | C57 | 112.0° | 109.5° |
| C54 | C55 | H55 | 108.6° | 109.5° |
| C54 | C55 | H55A | 108.6° | 109.5° |
| H54 | C54 | H54A | 110.6° | 109.4° |
| O54 | C57 | C55 | 121.0° | 120.0° |
| C57 | C55 | H55 | 108.7° | 109.4° |
| C57 | C55 | H55A | 108.6° | 109.5° |
| H55 | C55 | H55A | 110.3° | 109.5° |
| H56 | C56 | H56A | 109.5° | 109.5° |
| H56 | C56 | H56B | 109.5° | 109.5° |
| H56A | C56 | H56B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C4 | C8 | 179.9° | 179.6° |
| O2 | C3 | C4 | C5 | 179.7° | 180.0° |
| O2 | C3 | C4 | H4 | 0.3° | 0.0° |
| O2 | C3 | C8 | C7 | 179.3° | 179.7° |
| O2 | C3 | C8 | C10 | 0.4° | 0.1° |
| HO2 | O2 | C3 | C4 | 180.0° | 90.0° |
| HO2 | O2 | C3 | C8 | 0.2° | 90.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C3 | C8 | C7 | 0.5° | 0.7° |
| C4 | C3 | C8 | C10 | 179.7° | 179.7° |
| C8 | C3 | C4 | C5 | 0.2° | 0.4° |
| C8 | C3 | C4 | H4 | 179.8° | 179.7° |
| C3 | C8 | C7 | C6 | 0.4° | 0.6° |
| C3 | C8 | C7 | C10 | 179.8° | 179.6° |
| C3 | C8 | C7 | H7 | 179.5° | 179.7° |
| C3 | C8 | C10 | N11 | 177.3° | 0.0° |
| C3 | C8 | C10 | O14 | 2.7° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 180.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.3° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| H5 | C5 | C6 | C7 | 179.6° | 180.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.7° |
| C6 | C7 | C8 | C10 | 179.8° | 179.7° |
| H6 | C6 | C7 | C8 | 180.0° | 179.7° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| C7 | C8 | C10 | N11 | 2.9° | 179.6° |
| C7 | C8 | C10 | O14 | 177.1° | 0.0° |
| H7 | C7 | C8 | C10 | 0.2° | 0.0° |
| C8 | C10 | N11 | O14 | 180.0° | 179.7° |
| C8 | C10 | N11 | C12 | 179.8° | 179.6° |
| C8 | C10 | O14 | C13 | 178.8° | 162.6° |
| C10 | N11 | C12 | C13 | 1.2° | 15.0° |
| C10 | N11 | C12 | C15 | 123.7° | 133.2° |
| C10 | N11 | C12 | H12 | 121.4° | 103.1° |
| N11 | C10 | O14 | C13 | 1.2° | 17.7° |
| O14 | C10 | N11 | C12 | 0.2° | 0.7° |
| C10 | O14 | C13 | C12 | 1.9° | 25.2° |
| C10 | O14 | C13 | H13 | 118.1° | 92.9° |
| C10 | O14 | C13 | H13A | 121.9° | 143.1° |
| N11 | C12 | C13 | C15 | 121.9° | 118.2° |
| N11 | C12 | C13 | H12 | 123.2° | 118.2° |
| N11 | C12 | C15 | H12 | 123.3° | 123.7° |
| N11 | C12 | C13 | O14 | 1.7° | 23.7° |
| N11 | C12 | C13 | H13 | 118.3° | 94.5° |
| N11 | C12 | C13 | H13A | 121.8° | 141.5° |
| N11 | C12 | C15 | O16 | 135.3° | 18.5° |
| N11 | C12 | C15 | N17 | 45.9° | 161.5° |
| C13 | C12 | C15 | H12 | 122.7° | 123.7° |
| C12 | C13 | O14 | H13 | 120.0° | 118.1° |
| C12 | C13 | O14 | H13A | 120.0° | 118.0° |
| C12 | C13 | H13 | H13A | 122.9° | 124.1° |
| C13 | C12 | C15 | O16 | 110.8° | 94.1° |
| C13 | C12 | C15 | N17 | 68.0° | 85.9° |
| C15 | C12 | C13 | O14 | 123.6° | 141.8° |
| C15 | C12 | C13 | H13 | 3.6° | 23.7° |
| C15 | C12 | C13 | H13A | 116.4° | 100.3° |
| C12 | C15 | O16 | N17 | 178.7° | 180.0° |
| C12 | C15 | N17 | C18 | 178.1° | 180.0° |
| C12 | C15 | N17 | HN17 | 1.9° | 0.0° |
| H12 | C12 | C13 | O14 | 121.5° | 94.5° |
| H12 | C12 | C13 | H13 | 118.5° | 147.3° |
| H12 | C12 | C13 | H13A | 1.5° | 23.3° |
| H12 | C12 | C15 | O16 | 12.0° | 142.2° |
| H12 | C12 | C15 | N17 | 169.3° | 37.8° |
| O14 | C13 | H13 | H13A | 122.9° | 123.9° |
| O16 | C15 | N17 | C18 | 3.2° | 0.0° |
| O16 | C15 | N17 | HN17 | 176.8° | 180.0° |
| C15 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C15 | N17 | C18 | C19 | 73.3° | 60.0° |
| C15 | N17 | C18 | C39 | 57.3° | 60.0° |
| C15 | N17 | C18 | H18 | 170.3° | 180.0° |
| N17 | C18 | C19 | C39 | 131.6° | 120.0° |
| N17 | C18 | C19 | H18 | 114.8° | 120.0° |
| N17 | C18 | C39 | H18 | 114.0° | 120.0° |
| N17 | C18 | C19 | O20 | 76.4° | 20.0° |
| N17 | C18 | C19 | O21 | 104.3° | 160.0° |
| N17 | C18 | C39 | C40 | 63.8° | 65.1° |
| N17 | C18 | C39 | H39 | 56.2° | 55.0° |
| N17 | C18 | C39 | H39A | 176.2° | 175.0° |
| HN17 | N17 | C18 | C19 | 106.7° | 120.0° |
| HN17 | N17 | C18 | C39 | 122.8° | 120.0° |
| HN17 | N17 | C18 | H18 | 9.7° | 0.0° |
| C19 | C18 | C39 | H18 | 116.1° | 120.1° |
| C18 | C19 | O20 | O21 | 179.4° | 180.0° |
| C18 | C19 | O21 | C22 | 17.4° | 180.0° |
| C19 | C18 | C39 | C40 | 166.3° | 175.0° |
| C19 | C18 | C39 | H39 | 73.7° | 65.0° |
| C19 | C18 | C39 | H39A | 46.3° | 55.0° |
| C39 | C18 | C19 | O20 | 55.2° | 99.9° |
| C39 | C18 | C19 | O21 | 124.1° | 80.0° |
| C18 | C39 | C40 | H39 | 120.0° | 120.1° |
| C18 | C39 | C40 | H39A | 120.0° | 119.9° |
| C18 | C39 | H39 | H39A | 118.5° | 119.9° |
| C18 | C39 | C40 | C41 | 176.2° | 180.0° |
| C18 | C39 | C40 | H40 | 56.2° | 59.9° |
| C18 | C39 | C40 | H40A | 63.8° | 60.0° |
| H18 | C18 | C19 | O20 | 168.8° | 140.0° |
| H18 | C18 | C19 | O21 | 10.5° | 40.0° |
| H18 | C18 | C39 | C40 | 50.2° | 54.9° |
| H18 | C18 | C39 | H39 | 170.2° | 175.0° |
| H18 | C18 | C39 | H39A | 69.8° | 65.0° |
| O20 | C19 | O21 | C22 | 163.3° | 0.0° |
| C19 | O21 | C22 | C25 | 72.4° | 150.0° |
| C19 | O21 | C22 | C56 | 59.2° | 90.0° |
| C19 | O21 | C22 | H22 | 175.6° | 30.0° |
| O21 | C22 | C25 | C56 | 131.5° | 120.0° |
| O21 | C22 | C25 | H22 | 112.0° | 120.1° |
| O21 | C22 | C56 | H22 | 113.1° | 120.1° |
| O21 | C22 | C25 | C27 | 37.3° | 65.0° |
| O21 | C22 | C25 | H25 | 157.3° | 175.0° |
| O21 | C22 | C25 | H25A | 82.7° | 55.0° |
| O21 | C22 | C56 | H56 | 180.0° | 180.0° |
| O21 | C22 | C56 | H56A | 60.0° | 60.0° |
| O21 | C22 | C56 | H56B | 60.0° | 60.0° |
| C25 | C22 | C56 | H22 | 113.1° | 119.9° |
| C22 | C25 | C27 | H25 | 120.0° | 120.0° |
| C22 | C25 | C27 | H25A | 120.0° | 120.0° |
| C22 | C25 | H25 | H25A | 118.0° | 119.9° |
| C22 | C25 | C27 | O28 | 73.6° | 0.1° |
| C22 | C25 | C27 | N29 | 107.6° | 180.0° |
| C25 | C22 | C56 | H56 | 46.3° | 60.0° |
| C25 | C22 | C56 | H56A | 166.3° | 180.0° |
| C25 | C22 | C56 | H56B | 73.7° | 60.0° |
| C56 | C22 | C25 | C27 | 168.8° | 175.0° |
| C56 | C22 | C25 | H25 | 71.2° | 55.0° |
| C56 | C22 | C25 | H25A | 48.8° | 65.0° |
| C22 | C56 | H56 | H56A | 120.0° | 120.0° |
| C22 | C56 | H56 | H56B | 120.0° | 120.0° |
| C22 | C56 | H56A | H56B | 120.0° | 120.0° |
| H22 | C22 | C25 | C27 | 74.8° | 55.1° |
| H22 | C22 | C25 | H25 | 45.3° | 65.0° |
| H22 | C22 | C25 | H25A | 165.3° | 175.1° |
| H22 | C22 | C56 | H56 | 66.8° | 60.0° |
| H22 | C22 | C56 | H56A | 53.2° | 60.0° |
| H22 | C22 | C56 | H56B | 173.1° | 179.9° |
| C27 | C25 | H25 | H25A | 118.0° | 120.1° |
| C25 | C27 | O28 | N29 | 178.9° | 179.9° |
| C25 | C27 | N29 | C30 | 125.1° | 179.9° |
| C25 | C27 | N29 | HN29 | 54.9° | 0.0° |
| H25 | C25 | C27 | O28 | 166.4° | 119.9° |
| H25 | C25 | C27 | N29 | 12.5° | 60.0° |
| H25A | C25 | C27 | O28 | 46.4° | 120.1° |
| H25A | C25 | C27 | N29 | 132.4° | 60.0° |
| O28 | C27 | N29 | C30 | 56.0° | 0.0° |
| O28 | C27 | N29 | HN29 | 124.0° | 180.0° |
| C27 | N29 | C30 | HN29 | 180.0° | 180.0° |
| C27 | N29 | C30 | C31 | 79.2° | 163.3° |
| C27 | N29 | C30 | C37 | 152.9° | 77.7° |
| C27 | N29 | C30 | H30 | 38.8° | 42.9° |
| N29 | C30 | C31 | C37 | 127.2° | 119.7° |
| N29 | C30 | C31 | H30 | 118.8° | 120.4° |
| N29 | C30 | C37 | H30 | 118.2° | 120.4° |
| N29 | C30 | C31 | C32 | 153.8° | 34.8° |
| N29 | C30 | C31 | H31 | 86.2° | 155.1° |
| N29 | C30 | C31 | H31A | 33.8° | 85.6° |
| N29 | C30 | C37 | N35 | 157.6° | 48.5° |
| N29 | C30 | C37 | O38 | 20.3° | 131.6° |
| HN29 | N29 | C30 | C31 | 100.8° | 16.7° |
| HN29 | N29 | C30 | C37 | 27.1° | 102.3° |
| HN29 | N29 | C30 | H30 | 141.2° | 137.1° |
| C31 | C30 | C37 | H30 | 117.3° | 119.9° |
| C30 | C31 | C32 | H31 | 120.0° | 120.3° |
| C30 | C31 | C32 | H31A | 120.0° | 120.3° |
| C30 | C31 | H31 | H31A | 116.2° | 119.3° |
| C30 | C31 | C32 | C33 | 39.6° | 66.8° |
| C30 | C31 | C32 | H32 | 159.6° | 172.0° |
| C30 | C31 | C32 | H32A | 80.4° | 54.4° |
| C31 | C30 | C37 | N35 | 77.9° | 71.2° |
| C31 | C30 | C37 | O38 | 104.2° | 108.7° |
| C37 | C30 | C31 | C32 | 26.6° | 84.9° |
| C37 | C30 | C31 | H31 | 146.6° | 35.5° |
| C37 | C30 | C31 | H31A | 93.4° | 154.8° |
| C30 | C37 | N35 | C34 | 78.7° | 0.3° |
| C30 | C37 | N35 | O36 | 99.7° | 179.7° |
| C30 | C37 | N35 | O38 | 178.0° | 179.9° |
| H30 | C30 | C31 | C32 | 87.4° | 155.2° |
| H30 | C30 | C31 | H31 | 32.6° | 84.5° |
| H30 | C30 | C31 | H31A | 152.6° | 34.9° |
| H30 | C30 | C37 | N35 | 39.4° | 168.9° |
| H30 | C30 | C37 | O38 | 138.5° | 11.1° |
| C32 | C31 | H31 | H31A | 116.2° | 119.4° |
| C31 | C32 | C33 | H32 | 120.0° | 121.2° |
| C31 | C32 | C33 | H32A | 120.0° | 121.2° |
| C31 | C32 | H32 | H32A | 117.5° | 117.8° |
| C31 | C32 | C33 | C34 | 78.4° | 67.0° |
| C31 | C32 | C33 | H33 | 41.6° | 53.3° |
| C31 | C32 | C33 | H33A | 161.6° | 172.6° |
| H31 | C31 | C32 | C33 | 80.4° | 53.5° |
| H31 | C31 | C32 | H32 | 39.6° | 67.7° |
| H31 | C31 | C32 | H32A | 159.6° | 174.7° |
| H31A | C31 | C32 | C33 | 159.6° | 172.9° |
| H31A | C31 | C32 | H32 | 80.4° | 51.7° |
| H31A | C31 | C32 | H32A | 39.6° | 66.0° |
| C33 | C32 | H32 | H32A | 117.5° | 117.8° |
| C32 | C33 | C34 | H33 | 120.0° | 120.3° |
| C32 | C33 | C34 | H33A | 120.0° | 120.4° |
| C32 | C33 | H33 | H33A | 118.5° | 119.4° |
| C32 | C33 | C34 | N35 | 66.2° | 86.4° |
| C32 | C33 | C34 | H34 | 173.8° | 153.8° |
| C32 | C33 | C34 | H34A | 53.7° | 33.4° |
| H32 | C32 | C33 | C34 | 161.6° | 171.9° |
| H32 | C32 | C33 | H33 | 78.4° | 67.8° |
| H32 | C32 | C33 | H33A | 41.7° | 51.5° |
| H32A | C32 | C33 | C34 | 41.6° | 54.2° |
| H32A | C32 | C33 | H33 | 161.6° | 174.5° |
| H32A | C32 | C33 | H33A | 78.3° | 66.2° |
| C34 | C33 | H33 | H33A | 118.5° | 119.3° |
| C33 | C34 | N35 | H34 | 120.0° | 119.8° |
| C33 | C34 | N35 | H34A | 120.0° | 119.8° |
| C33 | C34 | H34 | H34A | 118.2° | 120.4° |
| C33 | C34 | N35 | O36 | 120.0° | 108.0° |
| C33 | C34 | N35 | C37 | 58.3° | 71.9° |
| H33 | C33 | C34 | N35 | 53.7° | 33.9° |
| H33 | C33 | C34 | H34 | 66.3° | 85.9° |
| H33 | C33 | C34 | H34A | 173.7° | 153.7° |
| H33A | C33 | C34 | N35 | 173.8° | 153.2° |
| H33A | C33 | C34 | H34 | 53.8° | 33.4° |
| H33A | C33 | C34 | H34A | 66.3° | 87.1° |
| N35 | C34 | H34 | H34A | 118.2° | 120.4° |
| C34 | N35 | O36 | C37 | 178.4° | 180.0° |
| C34 | N35 | O36 | HO36 | 150.8° | 180.0° |
| C34 | N35 | C37 | O38 | 103.3° | 179.8° |
| H34 | C34 | N35 | O36 | 0.0° | 11.8° |
| H34 | C34 | N35 | C37 | 178.3° | 168.3° |
| H34A | C34 | N35 | O36 | 120.0° | 132.2° |
| H34A | C34 | N35 | C37 | 61.7° | 47.8° |
| O36 | N35 | C37 | O38 | 78.3° | 0.3° |
| C37 | N35 | O36 | HO36 | 30.8° | 0.0° |
| C40 | C39 | H39 | H39A | 118.5° | 120.0° |
| C39 | C40 | C41 | H40 | 120.0° | 120.1° |
| C39 | C40 | C41 | H40A | 120.0° | 120.0° |
| C39 | C40 | H40 | H40A | 118.3° | 119.9° |
| C39 | C40 | C41 | C42 | 177.7° | 179.9° |
| C39 | C40 | C41 | H41 | 62.3° | 59.9° |
| C39 | C40 | C41 | H41A | 57.7° | 60.1° |
| H39 | C39 | C40 | C41 | 63.8° | 59.9° |
| H39 | C39 | C40 | H40 | 176.2° | 180.0° |
| H39 | C39 | C40 | H40A | 56.2° | 60.1° |
| H39A | C39 | C40 | C41 | 56.2° | 60.1° |
| H39A | C39 | C40 | H40 | 63.8° | 60.0° |
| H39A | C39 | C40 | H40A | 176.2° | 179.9° |
| C41 | C40 | H40 | H40A | 118.3° | 120.0° |
| C40 | C41 | C42 | H41 | 120.0° | 120.0° |
| C40 | C41 | C42 | H41A | 120.0° | 120.0° |
| C40 | C41 | H41 | H41A | 118.5° | 120.0° |
| C40 | C41 | C42 | N43 | 176.4° | 180.0° |
| C40 | C41 | C42 | H42 | 56.4° | 60.0° |
| C40 | C41 | C42 | H42A | 63.6° | 60.0° |
| H40 | C40 | C41 | C42 | 57.7° | 60.0° |
| H40 | C40 | C41 | H41 | 177.8° | 180.0° |
| H40 | C40 | C41 | H41A | 62.3° | 60.0° |
| H40A | C40 | C41 | C42 | 62.3° | 60.0° |
| H40A | C40 | C41 | H41 | 57.8° | 60.0° |
| H40A | C40 | C41 | H41A | 177.7° | 180.0° |
| C42 | C41 | H41 | H41A | 118.5° | 120.0° |
| C41 | C42 | N43 | H42 | 120.0° | 120.0° |
| C41 | C42 | N43 | H42A | 120.0° | 120.0° |
| C41 | C42 | H42 | H42A | 118.2° | 120.0° |
| C41 | C42 | N43 | O44 | 62.7° | 105.0° |
| C41 | C42 | N43 | C45 | 119.2° | 75.0° |
| H41 | C41 | C42 | N43 | 63.6° | 60.0° |
| H41 | C41 | C42 | H42 | 176.4° | 180.0° |
| H41 | C41 | C42 | H42A | 56.4° | 60.0° |
| H41A | C41 | C42 | N43 | 56.4° | 60.0° |
| H41A | C41 | C42 | H42 | 63.6° | 60.0° |
| H41A | C41 | C42 | H42A | 176.4° | 180.0° |
| N43 | C42 | H42 | H42A | 118.3° | 120.0° |
| C42 | N43 | O44 | C45 | 178.3° | 180.0° |
| C42 | N43 | O44 | HO44 | 163.9° | 180.0° |
| C42 | N43 | C45 | O46 | 142.5° | 0.0° |
| C42 | N43 | C45 | C47 | 38.5° | 180.0° |
| H42 | C42 | N43 | O44 | 177.3° | 135.0° |
| H42 | C42 | N43 | C45 | 0.8° | 45.0° |
| H42A | C42 | N43 | O44 | 57.3° | 15.0° |
| H42A | C42 | N43 | C45 | 120.8° | 165.0° |
| O44 | N43 | C45 | O46 | 39.4° | 180.0° |
| O44 | N43 | C45 | C47 | 139.6° | 0.0° |
| C45 | N43 | O44 | HO44 | 17.9° | 0.0° |
| N43 | C45 | O46 | C47 | 179.0° | 180.0° |
| N43 | C45 | C47 | C48 | 109.8° | 172.5° |
| N43 | C45 | C47 | H47 | 70.3° | 7.5° |
| O46 | C45 | C47 | C48 | 69.2° | 7.5° |
| O46 | C45 | C47 | H47 | 110.7° | 172.5° |
| C45 | C47 | C48 | H47 | 180.0° | 180.0° |
| C45 | C47 | C48 | C49 | 0.3° | 15.2° |
| C45 | C47 | C48 | H48 | 179.7° | 164.7° |
| C47 | C48 | C49 | H48 | 180.0° | 180.0° |
| C47 | C48 | C49 | C50 | 101.4° | 128.9° |
| C47 | C48 | C49 | H49 | 138.6° | 111.1° |
| C47 | C48 | C49 | H49A | 18.6° | 8.9° |
| H47 | C47 | C48 | C49 | 179.6° | 164.8° |
| H47 | C47 | C48 | H48 | 0.3° | 15.2° |
| C48 | C49 | C50 | H49 | 120.0° | 120.0° |
| C48 | C49 | C50 | H49A | 120.0° | 120.0° |
| C48 | C49 | H49 | H49A | 119.5° | 120.0° |
| C48 | C49 | C50 | C51 | 175.7° | 180.0° |
| C48 | C49 | C50 | H50 | 64.3° | 60.0° |
| C48 | C49 | C50 | H50A | 55.6° | 60.0° |
| H48 | C48 | C49 | C50 | 78.5° | 51.1° |
| H48 | C48 | C49 | H49 | 41.5° | 68.9° |
| H48 | C48 | C49 | H49A | 161.4° | 171.1° |
| C50 | C49 | H49 | H49A | 119.6° | 120.1° |
| C49 | C50 | C51 | H50 | 120.0° | 120.0° |
| C49 | C50 | C51 | H50A | 120.0° | 120.0° |
| C49 | C50 | H50 | H50A | 118.4° | 120.0° |
| C49 | C50 | C51 | C52 | 176.3° | 180.0° |
| C49 | C50 | C51 | H51 | 63.7° | 60.0° |
| C49 | C50 | C51 | H51A | 56.2° | 60.0° |
| H49 | C49 | C50 | C51 | 55.7° | 60.0° |
| H49 | C49 | C50 | H50 | 175.7° | 180.0° |
| H49 | C49 | C50 | H50A | 64.3° | 60.0° |
| H49A | C49 | C50 | C51 | 64.4° | 60.0° |
| H49A | C49 | C50 | H50 | 55.6° | 60.0° |
| H49A | C49 | C50 | H50A | 175.6° | 180.0° |
| C51 | C50 | H50 | H50A | 118.4° | 120.0° |
| C50 | C51 | C52 | H51 | 120.0° | 120.0° |
| C50 | C51 | C52 | H51A | 120.0° | 120.0° |
| C50 | C51 | H51 | H51A | 118.7° | 120.0° |
| C50 | C51 | C52 | C53 | 174.8° | 180.0° |
| C50 | C51 | C52 | H52 | 54.8° | 60.0° |
| C50 | C51 | C52 | H52A | 65.2° | 60.0° |
| H50 | C50 | C51 | C52 | 56.3° | 60.0° |
| H50 | C50 | C51 | H51 | 176.3° | 180.0° |
| H50 | C50 | C51 | H51A | 63.8° | 60.0° |
| H50A | C50 | C51 | C52 | 63.7° | 60.0° |
| H50A | C50 | C51 | H51 | 56.3° | 60.0° |
| H50A | C50 | C51 | H51A | 176.3° | NaN° |
| C52 | C51 | H51 | H51A | 118.7° | 120.0° |
| C51 | C52 | C53 | H52 | 120.0° | 120.0° |
| C51 | C52 | C53 | H52A | 120.0° | 120.0° |
| C51 | C52 | H52 | H52A | 118.7° | 120.0° |
| C51 | C52 | C53 | C54 | 178.6° | 180.0° |
| C51 | C52 | C53 | H53 | 58.7° | 60.0° |
| C51 | C52 | C53 | H53A | 61.4° | 60.0° |
| H51 | C51 | C52 | C53 | 65.2° | 60.0° |
| H51 | C51 | C52 | H52 | 174.8° | 180.0° |
| H51 | C51 | C52 | H52A | 54.8° | 60.0° |
| H51A | C51 | C52 | C53 | 54.8° | 60.0° |
| H51A | C51 | C52 | H52 | 65.3° | 60.0° |
| H51A | C51 | C52 | H52A | 174.7° | 180.0° |
| C53 | C52 | H52 | H52A | 118.7° | 120.0° |
| C52 | C53 | C54 | H53 | 120.0° | 120.0° |
| C52 | C53 | C54 | H53A | 120.0° | 120.0° |
| C52 | C53 | H53 | H53A | 118.8° | 120.0° |
| C52 | C53 | C54 | C55 | 177.5° | 180.0° |
| C52 | C53 | C54 | H54 | 62.5° | 60.0° |
| C52 | C53 | C54 | H54A | 57.5° | 60.0° |
| H52 | C52 | C53 | C54 | 61.3° | 60.0° |
| H52 | C52 | C53 | H53 | 178.7° | 180.0° |
| H52 | C52 | C53 | H53A | 58.7° | 59.9° |
| H52A | C52 | C53 | C54 | 58.7° | 60.0° |
| H52A | C52 | C53 | H53 | 61.3° | 60.0° |
| H52A | C52 | C53 | H53A | 178.7° | 180.0° |
| C54 | C53 | H53 | H53A | 118.7° | 120.0° |
| C53 | C54 | C55 | H54 | 120.0° | 120.0° |
| C53 | C54 | C55 | H54A | 120.0° | 120.0° |
| C53 | C54 | H54 | H54A | 118.6° | 120.0° |
| C53 | C54 | C55 | C57 | 178.9° | 180.0° |
| C53 | C54 | C55 | H55 | 58.9° | 60.0° |
| C53 | C54 | C55 | H55A | 61.1° | 60.0° |
| H53 | C53 | C54 | C55 | 57.5° | 60.0° |
| H53 | C53 | C54 | H54 | 177.5° | 180.0° |
| H53 | C53 | C54 | H54A | 62.5° | 60.0° |
| H53A | C53 | C54 | C55 | 62.5° | 60.0° |
| H53A | C53 | C54 | H54 | 57.5° | 60.0° |
| H53A | C53 | C54 | H54A | 177.5° | 180.0° |
| O53 | C57 | C55 | C54 | 74.2° | 180.0° |
| O53 | C57 | O54 | C55 | 179.6° | 180.0° |
| O53 | C57 | C55 | H55 | 165.8° | 60.0° |
| O53 | C57 | C55 | H55A | 45.8° | 60.0° |
| C55 | C54 | H54 | H54A | 118.6° | 120.0° |
| C54 | C55 | C57 | O54 | 105.4° | 0.0° |
| C54 | C55 | C57 | H55 | 120.0° | 120.0° |
| C54 | C55 | C57 | H55A | 120.0° | 120.0° |
| C54 | C55 | H55 | H55A | 118.9° | 120.0° |
| H54 | C54 | C55 | C57 | 61.1° | 60.0° |
| H54 | C54 | C55 | H55 | 178.8° | 180.0° |
| H54 | C54 | C55 | H55A | 58.9° | 60.0° |
| H54A | C54 | C55 | C57 | 58.9° | 60.0° |
| H54A | C54 | C55 | H55 | 61.2° | 60.0° |
| H54A | C54 | C55 | H55A | 178.9° | 180.0° |
| O54 | C57 | C55 | H55 | 14.6° | 120.0° |
| O54 | C57 | C55 | H55A | 134.6° | 120.0° |
| O54 | C57 | O53 | H531 | 0.0° | 0.0° |
| C57 | C55 | H55 | H55A | 119.0° | 120.0° |
| C55 | C57 | O53 | H531 | 179.7° | 180.0° |
| H56 | C56 | H56A | H56B | 120.0° | 120.0° |
