A1H1Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.22Å | |
| C2 | C3 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | O6 | sing | 1.36Å | 1.37Å | |
| O6 | C7 | sing | 1.43Å | 1.42Å | |
| C5 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | O9 | sing | 1.36Å | 1.38Å | |
| O9 | C10 | sing | 1.43Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | N14 | sing | 1.35Å | 1.37Å | |
| N14 | C15 | sing | 1.41Å | 1.41Å | |
| C15 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | N17 | sing | 1.36Å | 1.38Å | Aromatic |
| N17 | C18 | sing | 1.46Å | 1.46Å | |
| N17 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.47Å | 1.50Å | |
| C20 | N21 | sing | 1.35Å | 1.36Å | |
| N21 | C22 | sing | 1.40Å | 1.41Å | |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.37Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | S26 | sing | 1.76Å | 1.74Å | Aromatic |
| S26 | C27 | sing | 1.75Å | 1.76Å | Aromatic |
| C27 | C28 | sing | 1.47Å | 1.48Å | |
| C28 | N29 | sing | 1.35Å | 1.38Å | |
| N29 | C30 | sing | 1.40Å | 1.40Å | |
| C30 | C31 | doub | 1.36Å | 1.37Å | Aromatic |
| C31 | N32 | sing | 1.36Å | 1.37Å | Aromatic |
| N32 | C33 | sing | 1.46Å | 1.46Å | |
| N32 | C34 | sing | 1.37Å | 1.37Å | Aromatic |
| C34 | C35 | sing | 1.47Å | 1.51Å | |
| C35 | S36 | sing | 1.76Å | 1.78Å | |
| S36 | C37 | sing | 1.81Å | 1.81Å | |
| C37 | C38 | sing | 1.53Å | 1.54Å | |
| C38 | O39 | sing | 1.43Å | 1.43Å | |
| C38 | C40 | sing | 1.53Å | 1.53Å | |
| C40 | O41 | sing | 1.43Å | 1.43Å | |
| C40 | C42 | sing | 1.53Å | 1.52Å | |
| C42 | S43 | sing | 1.81Å | 1.81Å | |
| C35 | O44 | doub | 1.22Å | 1.21Å | |
| C34 | N45 | doub | 1.32Å | 1.34Å | Aromatic |
| C28 | O46 | doub | 1.22Å | 1.23Å | |
| C27 | C47 | doub | 1.34Å | 1.35Å | Aromatic |
| C25 | C48 | sing | 1.40Å | 1.41Å | Aromatic |
| C48 | C49 | doub | 1.42Å | 1.40Å | Aromatic |
| C20 | O50 | doub | 1.22Å | 1.23Å | |
| C19 | C51 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | O52 | doub | 1.21Å | 1.23Å | |
| C8 | C53 | doub | 1.38Å | 1.39Å | Aromatic |
| C53 | C54 | sing | 1.40Å | 1.40Å | Aromatic |
| C54 | N55 | sing | 1.36Å | 1.41Å | |
| N55 | C56 | doub | 1.27Å | 1.30Å | |
| C56 | C57 | sing | 1.50Å | 1.51Å | |
| C57 | N58 | sing | 1.47Å | 1.48Å | |
| N58 | C59 | sing | 1.47Å | 1.47Å | |
| C59 | C60 | sing | 1.55Å | 1.51Å | |
| C60 | C61 | sing | 1.55Å | 1.52Å | |
| N58 | C2 | sing | 1.34Å | 1.35Å | |
| C54 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C51 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C49 | C22 | sing | 1.37Å | 1.40Å | Aromatic |
| N45 | C30 | sing | 1.33Å | 1.36Å | Aromatic |
| C48 | C47 | sing | 1.40Å | 1.44Å | Aromatic |
| C61 | C57 | sing | 1.54Å | 1.54Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18C | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C7 | H7C | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| N29 | H29 | sing | 0.97Å | 1.00Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C33 | H33B | sing | 1.09Å | 1.10Å | |
| C33 | H33C | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C37 | H37B | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| O39 | H39 | sing | 0.97Å | 0.95Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| O41 | H41 | sing | 0.97Å | 0.95Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C42 | H42B | sing | 1.09Å | 1.10Å | |
| S43 | H43 | sing | 1.34Å | 1.30Å | |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C49 | H49 | sing | 1.08Å | 1.08Å | |
| C51 | H51 | sing | 1.08Å | 1.08Å | |
| C53 | H53 | sing | 1.08Å | 1.08Å | |
| C56 | H56 | sing | 1.08Å | 1.08Å | |
| C57 | H57 | sing | 1.09Å | 1.10Å | |
| C59 | H59A | sing | 1.09Å | 1.10Å | |
| C59 | H59B | sing | 1.09Å | 1.10Å | |
| C60 | H60A | sing | 1.09Å | 1.10Å | |
| C60 | H60B | sing | 1.09Å | 1.10Å | |
| C61 | H61A | sing | 1.09Å | 1.10Å | |
| C61 | H61B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 120.1° | 119.1° |
| O1 | C2 | N58 | 121.6° | 119.1° |
| C2 | C3 | C4 | 114.4° | 117.5° |
| C3 | C2 | N58 | 118.3° | 121.8° |
| C2 | C3 | C54 | 125.7° | 122.8° |
| C3 | C4 | C5 | 120.5° | 120.6° |
| C4 | C3 | C54 | 119.9° | 119.6° |
| C3 | C4 | H4 | 119.7° | 119.7° |
| C4 | C5 | O6 | 124.7° | 120.0° |
| C4 | C5 | C8 | 119.7° | 119.9° |
| C5 | C4 | H4 | 119.7° | 119.7° |
| C5 | O6 | C7 | 118.1° | 117.0° |
| O6 | C5 | C8 | 115.6° | 120.1° |
| O6 | C7 | H7A | 109.5° | 109.5° |
| O6 | C7 | H7B | 109.5° | 109.5° |
| O6 | C7 | H7C | 109.4° | 109.5° |
| C5 | C8 | O9 | 117.8° | 119.9° |
| C5 | C8 | C53 | 119.6° | 120.1° |
| C8 | O9 | C10 | 119.8° | 117.0° |
| O9 | C8 | C53 | 122.6° | 120.0° |
| O9 | C10 | C11 | 109.3° | 109.5° |
| O9 | C10 | H10B | 109.5° | 109.5° |
| O9 | C10 | H10A | 109.5° | 109.5° |
| C10 | C11 | C12 | 112.8° | 109.5° |
| C10 | C11 | H11A | 108.6° | 109.4° |
| C10 | C11 | H11B | 108.6° | 109.5° |
| C11 | C10 | H10B | 109.5° | 109.4° |
| C11 | C10 | H10A | 109.5° | 109.5° |
| C11 | C12 | C13 | 113.9° | 109.5° |
| C12 | C11 | H11A | 108.6° | 109.5° |
| C12 | C11 | H11B | 108.7° | 109.5° |
| C11 | C12 | H12A | 108.3° | 109.5° |
| C11 | C12 | H12B | 108.4° | 109.5° |
| C12 | C13 | N14 | 115.2° | 120.0° |
| C12 | C13 | O52 | 121.9° | 120.0° |
| C13 | C12 | H12A | 108.4° | 109.5° |
| C13 | C12 | H12B | 108.4° | 109.4° |
| C13 | N14 | C15 | 127.1° | 120.0° |
| N14 | C13 | O52 | 122.9° | 120.0° |
| C13 | N14 | H14 | 116.5° | 120.0° |
| N14 | C15 | C16 | 129.1° | 126.2° |
| N14 | C15 | C51 | 124.1° | 126.1° |
| C15 | N14 | H14 | 116.5° | 120.0° |
| C15 | C16 | N17 | 108.7° | 108.8° |
| C16 | C15 | C51 | 106.7° | 107.8° |
| C15 | C16 | H16 | 125.7° | 125.6° |
| C16 | N17 | C18 | 123.4° | 125.7° |
| C16 | N17 | C19 | 108.9° | 108.7° |
| N17 | C16 | H16 | 125.6° | 125.6° |
| C18 | N17 | C19 | 127.7° | 125.7° |
| N17 | C18 | H18B | 109.5° | 109.5° |
| N17 | C18 | H18A | 109.5° | 109.5° |
| N17 | C18 | H18C | 109.5° | 109.5° |
| N17 | C19 | C20 | 128.0° | 126.2° |
| N17 | C19 | C51 | 107.8° | 107.7° |
| C19 | C20 | N21 | 113.9° | 120.0° |
| C19 | C20 | O50 | 122.2° | 120.0° |
| C20 | C19 | C51 | 124.2° | 126.2° |
| C20 | N21 | C22 | 130.1° | 120.0° |
| N21 | C20 | O50 | 123.9° | 120.0° |
| C20 | N21 | H21 | 114.9° | 120.0° |
| N21 | C22 | C23 | 124.1° | 119.8° |
| N21 | C22 | C49 | 115.3° | 119.8° |
| C22 | N21 | H21 | 114.9° | 119.9° |
| C22 | C23 | C24 | 120.6° | 120.1° |
| C23 | C22 | C49 | 120.6° | 120.4° |
| C22 | C23 | H23 | 119.7° | 119.9° |
| C23 | C24 | C25 | 119.2° | 120.4° |
| C24 | C23 | H23 | 119.7° | 120.0° |
| C23 | C24 | H24 | 120.4° | 119.7° |
| C24 | C25 | S26 | 126.6° | 130.4° |
| C24 | C25 | C48 | 120.9° | 120.1° |
| C25 | C24 | H24 | 120.4° | 119.8° |
| C25 | S26 | C27 | 90.7° | 91.6° |
| S26 | C25 | C48 | 112.2° | 109.6° |
| S26 | C27 | C28 | 118.1° | 124.7° |
| S26 | C27 | C47 | 111.9° | 110.7° |
| C27 | C28 | N29 | 117.2° | 120.0° |
| C27 | C28 | O46 | 119.8° | 120.0° |
| C28 | C27 | C47 | 129.6° | 124.6° |
| C28 | N29 | C30 | 125.2° | 119.9° |
| N29 | C28 | O46 | 122.9° | 120.1° |
| C28 | N29 | H29 | 117.4° | 120.1° |
| N29 | C30 | C31 | 122.5° | 125.9° |
| N29 | C30 | N45 | 125.2° | 125.9° |
| C30 | N29 | H29 | 117.4° | 120.0° |
| C30 | C31 | N32 | 104.9° | 107.0° |
| C31 | C30 | N45 | 112.2° | 108.2° |
| C30 | C31 | H31 | 127.6° | 126.5° |
| C31 | N32 | C33 | 123.9° | 126.5° |
| C31 | N32 | C34 | 107.3° | 107.1° |
| N32 | C31 | H31 | 127.6° | 126.5° |
| C33 | N32 | C34 | 128.8° | 126.5° |
| N32 | C33 | H33B | 109.5° | 109.4° |
| N32 | C33 | H33C | 109.5° | 109.5° |
| N32 | C33 | H33A | 109.5° | 109.5° |
| N32 | C34 | C35 | 124.8° | 125.8° |
| N32 | C34 | N45 | 111.5° | 108.4° |
| C34 | C35 | S36 | 119.5° | 120.0° |
| C34 | C35 | O44 | 122.3° | 120.0° |
| C35 | C34 | N45 | 123.7° | 125.8° |
| C35 | S36 | C37 | 100.7° | 100.0° |
| S36 | C35 | O44 | 118.1° | 120.0° |
| S36 | C37 | C38 | 117.0° | 109.5° |
| S36 | C37 | H37B | 107.5° | 109.4° |
| S36 | C37 | H37A | 107.5° | 109.5° |
| C37 | C38 | O39 | 109.2° | 109.5° |
| C37 | C38 | C40 | 117.1° | 109.5° |
| C38 | C37 | H37B | 107.6° | 109.5° |
| C38 | C37 | H37A | 107.6° | 109.5° |
| C37 | C38 | H38 | 106.4° | 109.5° |
| O39 | C38 | C40 | 109.6° | 109.5° |
| O39 | C38 | H38 | 107.7° | 109.4° |
| C38 | O39 | H39 | 109.5° | 114.0° |
| C38 | C40 | O41 | 109.8° | 109.5° |
| C38 | C40 | C42 | 116.5° | 109.5° |
| C40 | C38 | H38 | 106.5° | 109.5° |
| C38 | C40 | H40 | 106.9° | 109.5° |
| O41 | C40 | C42 | 108.3° | 109.5° |
| O41 | C40 | H40 | 108.1° | 109.5° |
| C40 | O41 | H41 | 109.5° | 114.0° |
| C40 | C42 | S43 | 114.1° | 109.5° |
| C42 | C40 | H40 | 106.9° | 109.5° |
| C40 | C42 | H42A | 108.3° | 109.5° |
| C40 | C42 | H42B | 108.3° | 109.5° |
| S43 | C42 | H42A | 108.3° | 109.5° |
| S43 | C42 | H42B | 108.3° | 109.5° |
| C42 | S43 | H43 | 102.0° | 103.0° |
| C34 | N45 | C30 | 104.1° | 109.3° |
| C27 | C47 | C48 | 114.4° | 115.5° |
| C27 | C47 | H47 | 122.8° | 122.2° |
| C25 | C48 | C49 | 119.3° | 118.7° |
| C25 | C48 | C47 | 110.7° | 112.6° |
| C48 | C49 | C22 | 119.5° | 120.3° |
| C49 | C48 | C47 | 129.7° | 128.7° |
| C48 | C49 | H49 | 120.3° | 119.8° |
| C19 | C51 | C15 | 107.8° | 107.1° |
| C19 | C51 | H51 | 126.1° | 126.4° |
| C8 | C53 | C54 | 121.0° | 120.8° |
| C8 | C53 | H53 | 119.5° | 119.6° |
| C53 | C54 | N55 | 115.0° | 117.0° |
| C53 | C54 | C3 | 119.3° | 119.0° |
| C54 | C53 | H53 | 119.5° | 119.6° |
| C54 | N55 | C56 | 122.8° | 127.4° |
| N55 | C54 | C3 | 125.6° | 124.0° |
| N55 | C56 | C57 | 127.0° | 122.2° |
| N55 | C56 | H56 | 116.5° | 118.9° |
| C56 | C57 | N58 | 109.4° | 108.0° |
| C56 | C57 | C61 | 113.2° | 109.6° |
| C57 | C56 | H56 | 116.5° | 118.9° |
| C56 | C57 | H57 | 110.5° | 110.6° |
| C57 | N58 | C59 | 112.3° | 108.8° |
| C57 | N58 | C2 | 125.2° | 124.7° |
| N58 | C57 | C61 | 102.4° | 107.1° |
| N58 | C57 | H57 | 111.0° | 110.3° |
| N58 | C59 | C60 | 102.8° | 105.0° |
| C59 | N58 | C2 | 122.4° | 126.5° |
| N58 | C59 | H59A | 111.1° | 110.3° |
| N58 | C59 | H59B | 111.1° | 110.4° |
| C59 | C60 | C61 | 103.6° | 101.7° |
| C60 | C59 | H59A | 111.1° | 110.3° |
| C60 | C59 | H59B | 111.1° | 110.3° |
| C59 | C60 | H60A | 110.9° | 111.0° |
| C59 | C60 | H60B | 110.9° | 111.0° |
| C60 | C61 | C57 | 107.1° | 102.9° |
| C61 | C60 | H60A | 110.9° | 110.9° |
| C61 | C60 | H60B | 110.9° | 111.0° |
| C60 | C61 | H61A | 110.1° | 110.7° |
| C60 | C61 | H61B | 110.0° | 110.7° |
| C15 | C51 | H51 | 126.1° | 126.5° |
| C22 | C49 | H49 | 120.3° | 119.9° |
| C48 | C47 | H47 | 122.8° | 122.2° |
| C61 | C57 | H57 | 110.1° | 111.2° |
| C57 | C61 | H61A | 110.1° | 110.6° |
| C57 | C61 | H61B | 110.1° | 110.8° |
| H11A | C11 | H11B | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.4° |
| H18B | C18 | H18A | 109.4° | 109.4° |
| H18B | C18 | H18C | 109.4° | 109.5° |
| H18A | C18 | H18C | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.4° | 109.4° |
| H7A | C7 | H7C | 109.5° | 109.5° |
| H7B | C7 | H7C | 109.5° | 109.5° |
| H10B | C10 | H10A | 109.4° | 109.4° |
| H33B | C33 | H33C | 109.5° | 109.5° |
| H33B | C33 | H33A | 109.4° | 109.5° |
| H33C | C33 | H33A | 109.5° | 109.5° |
| H37B | C37 | H37A | 109.5° | 109.4° |
| H42A | C42 | H42B | 109.5° | 109.5° |
| H59A | C59 | H59B | 109.5° | 110.3° |
| H60A | C60 | H60B | 109.5° | 110.9° |
| H61A | C61 | H61B | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | N58 | 179.9° | 179.7° |
| O1 | C2 | C3 | C4 | 0.0° | 38.2° |
| O1 | C2 | N58 | C57 | 125.9° | 178.7° |
| O1 | C2 | N58 | C59 | 50.7° | 0.0° |
| O1 | C2 | C3 | C54 | 179.6° | 142.2° |
| C2 | C3 | C4 | C54 | 179.6° | 179.7° |
| C2 | C3 | C4 | C5 | 179.3° | 178.7° |
| C2 | C3 | C54 | C53 | 179.1° | 178.3° |
| C2 | C3 | C54 | N55 | 3.1° | 2.3° |
| C3 | C2 | N58 | C57 | 54.1° | 1.6° |
| C3 | C2 | N58 | C59 | 129.3° | 179.7° |
| C2 | C3 | C4 | H4 | 0.7° | 1.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | O6 | 177.9° | 179.9° |
| C3 | C4 | C5 | C8 | 0.2° | 0.0° |
| C4 | C3 | C54 | C53 | 0.5° | 1.3° |
| C4 | C3 | C54 | N55 | 177.3° | 178.0° |
| C4 | C3 | C2 | N58 | 180.0° | 141.5° |
| C4 | C5 | O6 | C8 | 178.2° | 179.9° |
| C4 | C5 | O6 | C7 | 3.9° | 0.0° |
| C4 | C5 | C8 | O9 | 178.8° | 179.4° |
| C4 | C5 | C8 | C53 | 0.4° | 0.5° |
| C5 | C4 | C3 | C54 | 0.3° | 1.0° |
| O6 | C5 | C8 | O9 | 2.9° | 0.7° |
| O6 | C5 | C8 | C53 | 177.9° | 179.4° |
| O6 | C5 | C4 | H4 | 2.1° | 0.1° |
| C5 | O6 | C7 | H7A | 180.0° | 180.0° |
| C5 | O6 | C7 | H7B | 60.0° | 60.0° |
| C5 | O6 | C7 | H7C | 60.0° | 60.0° |
| C7 | O6 | C5 | C8 | 174.3° | 180.0° |
| O6 | C7 | H7A | H7B | 120.0° | 120.0° |
| O6 | C7 | H7A | H7C | 120.0° | 120.1° |
| O6 | C7 | H7B | H7C | 120.0° | 120.0° |
| C5 | C8 | O9 | C53 | 179.2° | 179.9° |
| C5 | C8 | O9 | C10 | 53.4° | 180.0° |
| C5 | C8 | C53 | C54 | 0.6° | 0.1° |
| C8 | C5 | C4 | H4 | 179.8° | 179.9° |
| C5 | C8 | C53 | H53 | 179.4° | 179.9° |
| C8 | O9 | C10 | C11 | 121.3° | 180.0° |
| O9 | C8 | C53 | C54 | 178.6° | 179.8° |
| C8 | O9 | C10 | H10B | 118.8° | 60.0° |
| C8 | O9 | C10 | H10A | 1.3° | 60.0° |
| O9 | C8 | C53 | H53 | 1.4° | 0.2° |
| O9 | C10 | C11 | H10B | 120.0° | 120.1° |
| O9 | C10 | C11 | H10A | 120.0° | 120.0° |
| O9 | C10 | C11 | C12 | 103.0° | 180.0° |
| C10 | O9 | C8 | C53 | 125.8° | 0.1° |
| O9 | C10 | C11 | H11A | 136.5° | 59.9° |
| O9 | C10 | C11 | H11B | 17.5° | 60.0° |
| O9 | C10 | H10B | H10A | 120.1° | 120.0° |
| C10 | C11 | C12 | H11A | 120.5° | 120.0° |
| C10 | C11 | C12 | H11B | 120.5° | 120.0° |
| C10 | C11 | C12 | C13 | 147.1° | 180.0° |
| C10 | C11 | H11A | H11B | 118.5° | 119.9° |
| C10 | C11 | C12 | H12A | 92.2° | 60.0° |
| C10 | C11 | C12 | H12B | 26.4° | 60.0° |
| C11 | C10 | H10B | H10A | 120.1° | 119.9° |
| C11 | C12 | C13 | H12A | 120.6° | 120.0° |
| C11 | C12 | C13 | H12B | 120.7° | 120.0° |
| C11 | C12 | C13 | N14 | 99.0° | 180.0° |
| C11 | C12 | C13 | O52 | 80.1° | 0.1° |
| C12 | C11 | H11A | H11B | 118.5° | 120.0° |
| C11 | C12 | H12A | H12B | 118.0° | 120.0° |
| C12 | C11 | C10 | H10B | 16.9° | 60.0° |
| C12 | C11 | C10 | H10A | 137.0° | 60.0° |
| C12 | C13 | N14 | O52 | 179.2° | 180.0° |
| C12 | C13 | N14 | C15 | 171.8° | 180.0° |
| C13 | C12 | C11 | H11A | 26.6° | 60.0° |
| C13 | C12 | C11 | H11B | 92.4° | 60.0° |
| C13 | C12 | H12A | H12B | 118.0° | 119.9° |
| C12 | C13 | N14 | H14 | 8.2° | 0.0° |
| C13 | N14 | C15 | H14 | 180.0° | 180.0° |
| C13 | N14 | C15 | C16 | 20.5° | 180.0° |
| C13 | N14 | C15 | C51 | 156.0° | 0.3° |
| N14 | C13 | C12 | H12A | 21.6° | 60.0° |
| N14 | C13 | C12 | H12B | 140.3° | 60.0° |
| N14 | C15 | C16 | C51 | 177.0° | 179.7° |
| N14 | C15 | C16 | N17 | 176.8° | 180.0° |
| N14 | C15 | C51 | C19 | 177.0° | 179.8° |
| C15 | N14 | C13 | O52 | 9.0° | 0.0° |
| N14 | C15 | C16 | H16 | 3.2° | 0.0° |
| N14 | C15 | C51 | H51 | 3.0° | 0.2° |
| C15 | C16 | N17 | H16 | 180.0° | 180.0° |
| C15 | C16 | N17 | C18 | 179.7° | 180.0° |
| C15 | C16 | N17 | C19 | 0.1° | 0.0° |
| C16 | C15 | C51 | C19 | 0.2° | 0.4° |
| C16 | C15 | N14 | H14 | 159.5° | 0.0° |
| C16 | C15 | C51 | H51 | 179.9° | 180.0° |
| C16 | N17 | C18 | C19 | 179.7° | 180.0° |
| C16 | N17 | C19 | C20 | 179.6° | 180.0° |
| C16 | N17 | C19 | C51 | 0.0° | 0.2° |
| N17 | C16 | C15 | C51 | 0.2° | 0.3° |
| C16 | N17 | C18 | H18B | 180.0° | 90.7° |
| C16 | N17 | C18 | H18A | 60.0° | 149.3° |
| C16 | N17 | C18 | H18C | 60.0° | 29.3° |
| C18 | N17 | C19 | C20 | 0.2° | 0.1° |
| C18 | N17 | C19 | C51 | 179.8° | 179.7° |
| C18 | N17 | C16 | H16 | 0.3° | 0.0° |
| N17 | C18 | H18B | H18A | 120.0° | 120.0° |
| N17 | C18 | H18B | H18C | 120.0° | 120.0° |
| N17 | C18 | H18A | H18C | 120.0° | 120.0° |
| N17 | C19 | C20 | C51 | 179.6° | 179.7° |
| N17 | C19 | C20 | N21 | 166.5° | 174.3° |
| N17 | C19 | C20 | O50 | 13.1° | 5.7° |
| N17 | C19 | C51 | C15 | 0.1° | 0.4° |
| C19 | N17 | C16 | H16 | 179.9° | 180.0° |
| C19 | N17 | C18 | H18B | 0.3° | 89.3° |
| C19 | N17 | C18 | H18A | 119.7° | 30.6° |
| C19 | N17 | C18 | H18C | 120.2° | 150.7° |
| N17 | C19 | C51 | H51 | 179.9° | 180.0° |
| C19 | C20 | N21 | O50 | 179.5° | 180.0° |
| C19 | C20 | N21 | C22 | 175.8° | 174.6° |
| C20 | C19 | C51 | C15 | 179.5° | 179.8° |
| C19 | C20 | N21 | H21 | 4.2° | 5.4° |
| C20 | C19 | C51 | H51 | 0.4° | 0.2° |
| C20 | N21 | C22 | H21 | 180.0° | 180.0° |
| C20 | N21 | C22 | C23 | 32.1° | 34.1° |
| N21 | C20 | C19 | C51 | 13.1° | 5.5° |
| C20 | N21 | C22 | C49 | 146.5° | 145.6° |
| N21 | C22 | C23 | C49 | 178.6° | 179.7° |
| N21 | C22 | C23 | C24 | 178.7° | 180.0° |
| N21 | C22 | C49 | C48 | 178.6° | 179.8° |
| C22 | N21 | C20 | O50 | 4.7° | 5.4° |
| N21 | C22 | C23 | H23 | 1.3° | 0.1° |
| N21 | C22 | C49 | H49 | 1.4° | 0.3° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C23 | C22 | C49 | C48 | 0.1° | 0.5° |
| C22 | C23 | C24 | H24 | 179.8° | 180.0° |
| C23 | C22 | N21 | H21 | 147.9° | 145.9° |
| C23 | C22 | C49 | H49 | 179.9° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | S26 | 173.5° | 180.0° |
| C23 | C24 | C25 | C48 | 0.2° | 0.0° |
| C24 | C23 | C22 | C49 | 0.1° | 0.3° |
| C24 | C25 | S26 | C48 | 174.1° | 180.0° |
| C24 | C25 | S26 | C27 | 173.8° | 180.0° |
| C24 | C25 | C48 | C49 | 0.0° | 0.2° |
| C24 | C25 | C48 | C47 | 174.5° | 180.0° |
| C25 | C24 | C23 | H23 | 179.7° | 180.0° |
| C25 | S26 | C27 | C28 | 172.5° | 179.9° |
| C25 | S26 | C27 | C47 | 0.6° | 0.0° |
| S26 | C25 | C48 | C49 | 174.5° | 179.7° |
| S26 | C25 | C48 | C47 | 0.0° | 0.0° |
| S26 | C25 | C24 | H24 | 6.5° | 0.0° |
| S26 | C27 | C28 | C47 | 171.7° | 179.9° |
| S26 | C27 | C28 | N29 | 0.5° | 0.0° |
| S26 | C27 | C28 | O46 | 176.9° | 180.0° |
| C27 | S26 | C25 | C48 | 0.4° | 0.0° |
| S26 | C27 | C47 | C48 | 0.7° | 0.0° |
| S26 | C27 | C47 | H47 | 179.3° | 180.0° |
| C27 | C28 | N29 | O46 | 177.4° | 180.0° |
| C27 | C28 | N29 | C30 | 178.1° | 180.0° |
| C28 | C27 | C47 | C48 | 171.4° | 180.0° |
| C27 | C28 | N29 | H29 | 1.9° | 0.0° |
| C28 | C27 | C47 | H47 | 8.6° | 0.1° |
| C28 | N29 | C30 | H29 | 180.0° | 180.0° |
| C28 | N29 | C30 | C31 | 17.3° | 0.0° |
| N29 | C28 | C27 | C47 | 172.2° | 179.9° |
| C28 | N29 | C30 | N45 | 165.2° | 179.7° |
| N29 | C30 | C31 | N45 | 177.8° | 179.7° |
| N29 | C30 | C31 | N32 | 177.8° | 180.0° |
| N29 | C30 | N45 | C34 | 177.7° | 179.8° |
| C30 | N29 | C28 | O46 | 0.8° | 0.0° |
| N29 | C30 | C31 | H31 | 2.1° | 0.0° |
| C30 | C31 | N32 | H31 | 180.0° | 180.0° |
| C30 | C31 | N32 | C33 | 179.4° | 180.0° |
| C30 | C31 | N32 | C34 | 0.1° | 0.0° |
| C31 | C30 | N45 | C34 | 0.0° | 0.4° |
| C31 | C30 | N29 | H29 | 162.7° | 180.0° |
| C31 | N32 | C33 | C34 | 179.1° | 180.0° |
| C31 | N32 | C34 | C35 | 178.5° | 180.0° |
| C31 | N32 | C34 | N45 | 0.1° | 0.3° |
| N32 | C31 | C30 | N45 | 0.0° | 0.3° |
| C31 | N32 | C33 | H33B | 180.0° | 90.0° |
| C31 | N32 | C33 | H33C | 60.0° | 150.0° |
| C31 | N32 | C33 | H33A | 60.0° | 30.0° |
| C33 | N32 | C34 | C35 | 0.7° | 0.1° |
| C33 | N32 | C34 | N45 | 179.3° | 179.8° |
| C33 | N32 | C31 | H31 | 0.6° | 0.0° |
| N32 | C33 | H33B | H33C | 120.0° | 120.0° |
| N32 | C33 | H33B | H33A | 120.0° | 120.0° |
| N32 | C33 | H33C | H33A | 120.0° | 120.1° |
| N32 | C34 | C35 | N45 | 178.5° | 179.6° |
| N32 | C34 | C35 | S36 | 13.7° | 180.0° |
| N32 | C34 | C35 | O44 | 167.9° | 0.1° |
| N32 | C34 | N45 | C30 | 0.1° | 0.4° |
| C34 | N32 | C31 | H31 | 179.9° | 180.0° |
| C34 | N32 | C33 | H33B | 0.9° | 90.0° |
| C34 | N32 | C33 | H33C | 120.9° | 29.9° |
| C34 | N32 | C33 | H33A | 119.1° | 150.0° |
| C34 | C35 | S36 | O44 | 178.5° | 179.9° |
| C34 | C35 | S36 | C37 | 109.3° | 180.0° |
| C35 | C34 | N45 | C30 | 178.6° | 179.9° |
| C35 | S36 | C37 | C38 | 156.7° | 180.0° |
| S36 | C35 | C34 | N45 | 167.8° | 0.4° |
| C35 | S36 | C37 | H37B | 35.6° | 60.0° |
| C35 | S36 | C37 | H37A | 82.2° | 59.9° |
| S36 | C37 | C38 | H37B | 121.1° | 120.0° |
| S36 | C37 | C38 | H37A | 121.1° | 120.0° |
| S36 | C37 | C38 | O39 | 148.5° | 65.0° |
| S36 | C37 | C38 | C40 | 23.3° | 175.0° |
| C37 | S36 | C35 | O44 | 72.2° | 0.0° |
| S36 | C37 | H37B | H37A | 116.6° | 119.9° |
| S36 | C37 | C38 | H38 | 95.5° | 55.0° |
| C37 | C38 | O39 | C40 | 129.4° | 120.0° |
| C37 | C38 | O39 | H38 | 115.1° | 120.0° |
| C37 | C38 | C40 | H38 | 118.8° | 120.0° |
| C37 | C38 | C40 | O41 | 151.0° | 55.0° |
| C37 | C38 | C40 | C42 | 85.4° | 175.0° |
| C38 | C37 | H37B | H37A | 116.6° | 120.1° |
| C37 | C38 | O39 | H39 | 180.0° | 60.0° |
| C37 | C38 | C40 | H40 | 34.0° | 65.0° |
| O39 | C38 | C40 | H38 | 116.2° | 120.0° |
| O39 | C38 | C40 | O41 | 26.0° | 65.0° |
| O39 | C38 | C40 | C42 | 149.6° | 55.0° |
| O39 | C38 | C37 | H37B | 90.4° | 55.0° |
| O39 | C38 | C37 | H37A | 27.4° | 175.0° |
| O39 | C38 | C40 | H40 | 91.0° | 175.0° |
| C38 | C40 | O41 | C42 | 128.3° | 120.0° |
| C38 | C40 | O41 | H40 | 116.2° | 120.0° |
| C38 | C40 | C42 | H40 | 119.4° | 120.0° |
| C38 | C40 | C42 | S43 | 144.4° | 175.0° |
| C40 | C38 | C37 | H37B | 144.4° | 65.0° |
| C40 | C38 | C37 | H37A | 97.8° | 55.0° |
| C40 | C38 | O39 | H39 | 50.6° | 60.0° |
| C38 | C40 | O41 | H41 | 180.0° | 60.0° |
| C38 | C40 | C42 | H42A | 94.9° | 55.0° |
| C38 | C40 | C42 | H42B | 23.7° | 65.0° |
| O41 | C40 | C42 | H40 | 116.3° | 120.0° |
| O41 | C40 | C42 | S43 | 20.1° | 65.0° |
| O41 | C40 | C38 | H38 | 90.2° | 175.0° |
| O41 | C40 | C42 | H42A | 140.7° | 175.0° |
| O41 | C40 | C42 | H42B | 100.6° | 55.0° |
| C40 | C42 | S43 | H42A | 120.7° | 120.0° |
| C40 | C42 | S43 | H42B | 120.7° | 120.0° |
| C42 | C40 | C38 | H38 | 33.4° | 65.0° |
| C42 | C40 | O41 | H41 | 51.8° | 60.0° |
| C40 | C42 | H42A | H42B | 117.9° | 120.0° |
| C40 | C42 | S43 | H43 | 180.0° | 180.0° |
| S43 | C42 | C40 | H40 | 96.2° | 55.0° |
| S43 | C42 | H42A | H42B | 117.9° | 120.0° |
| O44 | C35 | C34 | N45 | 10.6° | 179.7° |
| O46 | C28 | C27 | C47 | 5.2° | 0.0° |
| O46 | C28 | N29 | H29 | 179.2° | 180.0° |
| C27 | C47 | C48 | C25 | 0.4° | 0.0° |
| C27 | C47 | C48 | C49 | 173.3° | 179.7° |
| C27 | C47 | C48 | H47 | 180.0° | 179.9° |
| C25 | C48 | C49 | C47 | 173.3° | 179.7° |
| C25 | C48 | C49 | C22 | 0.2° | 0.5° |
| C48 | C25 | C24 | H24 | 179.8° | 180.0° |
| C25 | C48 | C47 | H47 | 179.6° | 180.0° |
| C25 | C48 | C49 | H49 | 179.8° | 180.0° |
| C48 | C49 | C22 | H49 | 180.0° | 179.5° |
| C49 | C48 | C47 | H47 | 6.7° | 0.2° |
| O50 | C20 | C19 | C51 | 167.4° | 174.6° |
| O50 | C20 | N21 | H21 | 175.3° | 174.6° |
| C19 | C51 | C15 | H51 | 180.0° | 179.6° |
| O52 | C13 | C12 | H12A | 159.2° | 120.0° |
| O52 | C13 | C12 | H12B | 40.6° | 120.1° |
| O52 | C13 | N14 | H14 | 171.0° | 180.0° |
| C8 | C53 | C54 | H53 | 180.0° | 180.0° |
| C8 | C53 | C54 | N55 | 177.3° | 178.6° |
| C8 | C53 | C54 | C3 | 0.7° | 0.8° |
| C53 | C54 | N55 | C3 | 177.8° | 179.4° |
| C53 | C54 | N55 | C56 | 134.2° | 138.1° |
| C54 | N55 | C56 | C57 | 46.8° | 1.7° |
| N55 | C54 | C53 | H53 | 2.6° | 1.4° |
| C54 | N55 | C56 | H56 | 133.2° | 178.2° |
| N55 | C56 | C57 | H56 | 180.0° | 179.9° |
| N55 | C56 | C57 | N58 | 13.6° | 62.4° |
| C56 | N55 | C54 | C3 | 47.9° | 42.6° |
| N55 | C56 | C57 | C61 | 127.1° | 178.8° |
| N55 | C56 | C57 | H57 | 108.9° | 58.3° |
| C56 | C57 | N58 | C61 | 120.3° | 117.9° |
| C56 | C57 | N58 | H57 | 122.2° | 120.9° |
| C56 | C57 | N58 | C59 | 110.4° | 118.5° |
| C56 | C57 | C61 | C60 | 130.2° | 140.2° |
| C56 | C57 | N58 | C2 | 72.6° | 60.4° |
| C56 | C57 | C61 | H57 | 124.2° | 122.5° |
| C56 | C57 | C61 | H61A | 110.2° | 21.9° |
| C56 | C57 | C61 | H61B | 10.6° | 101.4° |
| C57 | N58 | C59 | C2 | 177.0° | 178.9° |
| C57 | N58 | C59 | C60 | 28.3° | 22.7° |
| N58 | C57 | C61 | C60 | 12.5° | 23.3° |
| N58 | C57 | C61 | H57 | 118.1° | 120.6° |
| N58 | C57 | C56 | H56 | 166.4° | 117.6° |
| C57 | N58 | C59 | H59A | 147.2° | 141.6° |
| C57 | N58 | C59 | H59B | 90.7° | 96.3° |
| N58 | C57 | C61 | H61A | 132.1° | 95.0° |
| N58 | C57 | C61 | H61B | 107.1° | 141.7° |
| N58 | C59 | C60 | H59A | 118.9° | 118.9° |
| N58 | C59 | C60 | H59B | 118.9° | 118.9° |
| N58 | C59 | C60 | C61 | 34.1° | 36.3° |
| C59 | N58 | C57 | C61 | 9.9° | 0.6° |
| C59 | N58 | C57 | H57 | 127.4° | 120.6° |
| N58 | C59 | H59A | H59B | 123.1° | 122.2° |
| N58 | C59 | C60 | H60A | 84.9° | 81.7° |
| N58 | C59 | C60 | H60B | 153.2° | 154.5° |
| C59 | C60 | C61 | H60A | 119.1° | 118.1° |
| C59 | C60 | C61 | H60B | 119.0° | 118.1° |
| C60 | C59 | N58 | C2 | 148.8° | 158.4° |
| C59 | C60 | C61 | C57 | 29.4° | 35.7° |
| C60 | C59 | H59A | H59B | 123.1° | 122.2° |
| C59 | C60 | H60A | H60B | 122.7° | 123.8° |
| C59 | C60 | C61 | H61A | 149.1° | 82.4° |
| C59 | C60 | C61 | H61B | 90.2° | 154.2° |
| C60 | C61 | C57 | H61A | 119.6° | 118.3° |
| C60 | C61 | C57 | H61B | 119.6° | 118.4° |
| C60 | C61 | C57 | H57 | 105.6° | 97.3° |
| C61 | C60 | C59 | H59A | 153.0° | 155.2° |
| C61 | C60 | C59 | H59B | 84.8° | 82.6° |
| C61 | C60 | H60A | H60B | 122.7° | 123.9° |
| C60 | C61 | H61A | H61B | 121.1° | 123.3° |
| N58 | C2 | C3 | C54 | 0.4° | 38.1° |
| C2 | N58 | C57 | C61 | 167.0° | 178.4° |
| C2 | N58 | C57 | H57 | 49.5° | 60.5° |
| C2 | N58 | C59 | H59A | 29.8° | 39.6° |
| C2 | N58 | C59 | H59B | 92.3° | 82.6° |
| C54 | C3 | C4 | H4 | 179.7° | 179.1° |
| C3 | C54 | C53 | H53 | 179.4° | 179.2° |
| C51 | C15 | C16 | H16 | 179.8° | 179.7° |
| C51 | C15 | N14 | H14 | 24.0° | 179.7° |
| C22 | C49 | C48 | C47 | 173.1° | 179.8° |
| C49 | C22 | C23 | H23 | 179.9° | 179.7° |
| C49 | C22 | N21 | H21 | 33.5° | 34.4° |
| N45 | C30 | N29 | H29 | 14.9° | 0.3° |
| N45 | C30 | C31 | H31 | 179.9° | 179.8° |
| C47 | C48 | C49 | H49 | 6.9° | 0.3° |
| C61 | C57 | C56 | H56 | 52.9° | 1.3° |
| C57 | C61 | C60 | H60A | 89.6° | 82.4° |
| C57 | C61 | C60 | H60B | 148.5° | 153.9° |
| C57 | C61 | H61A | H61B | 121.1° | 123.3° |
| H11A | C11 | C12 | H12A | 147.3° | 60.0° |
| H11A | C11 | C12 | H12B | 94.1° | 180.0° |
| H11A | C11 | C10 | H10B | 103.5° | 180.0° |
| H11A | C11 | C10 | H10A | 16.5° | 60.1° |
| H11B | C11 | C12 | H12A | 28.3° | 180.0° |
| H11B | C11 | C12 | H12B | 146.9° | 60.0° |
| H11B | C11 | C10 | H10B | 137.4° | 60.1° |
| H11B | C11 | C10 | H10A | 102.5° | 180.0° |
| H18B | C18 | H18A | H18C | 120.0° | 120.0° |
| H23 | C23 | C24 | H24 | 0.3° | 0.0° |
| H7A | C7 | H7B | H7C | 120.0° | 120.0° |
| H33B | C33 | H33C | H33A | 120.0° | 120.0° |
| H37B | C37 | C38 | H38 | 25.6° | 175.0° |
| H37A | C37 | C38 | H38 | 143.4° | 65.0° |
| H38 | C38 | O39 | H39 | 64.9° | 180.0° |
| H38 | C38 | C40 | H40 | 152.8° | 55.0° |
| H40 | C40 | O41 | H41 | 63.8° | 179.9° |
| H40 | C40 | C42 | H42A | 24.4° | 65.0° |
| H40 | C40 | C42 | H42B | 143.1° | 175.0° |
| H42A | C42 | S43 | H43 | 59.3° | 60.0° |
| H42B | C42 | S43 | H43 | 59.3° | 60.0° |
| H56 | C56 | C57 | H57 | 71.1° | 121.6° |
| H57 | C57 | C61 | H61A | 14.0° | 144.4° |
| H57 | C57 | C61 | H61B | 134.8° | 21.1° |
| H59A | C59 | C60 | H60A | 34.0° | 37.1° |
| H59A | C59 | C60 | H60B | 87.9° | 86.6° |
| H59B | C59 | C60 | H60A | 156.2° | 159.3° |
| H59B | C59 | C60 | H60B | 34.2° | 35.5° |
| H60A | C60 | C61 | H61A | 30.0° | 159.5° |
| H60A | C60 | C61 | H61B | 150.7° | 36.1° |
| H60B | C60 | C61 | H61A | 91.9° | 35.7° |
| H60B | C60 | C61 | H61B | 28.8° | 87.7° |
