A1H1R
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 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | O6 | sing | 1.36Å | 1.37Å | |
| O6 | C7 | sing | 1.43Å | 1.43Å | |
| C5 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | O9 | sing | 1.36Å | 1.37Å | |
| O9 | C10 | sing | 1.43Å | 1.42Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | N14 | sing | 1.35Å | 1.37Å | |
| N14 | C15 | sing | 1.41Å | 1.40Å | |
| C15 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C16 | N17 | sing | 1.36Å | 1.36Å | Aromatic |
| N17 | C18 | sing | 1.46Å | 1.46Å | |
| N17 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.47Å | 1.49Å | |
| C20 | N21 | sing | 1.35Å | 1.36Å | |
| N21 | C22 | sing | 1.40Å | 1.42Å | |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.37Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | S26 | sing | 1.76Å | 1.75Å | Aromatic |
| S26 | C27 | sing | 1.75Å | 1.75Å | Aromatic |
| C27 | C28 | sing | 1.47Å | 1.48Å | |
| C28 | N29 | sing | 1.35Å | 1.37Å | |
| N29 | C30 | sing | 1.40Å | 1.40Å | |
| C30 | C31 | doub | 1.36Å | 1.37Å | Aromatic |
| C31 | N32 | sing | 1.36Å | 1.36Å | Aromatic |
| N32 | C33 | sing | 1.47Å | 1.46Å | |
| N32 | C34 | sing | 1.37Å | 1.37Å | Aromatic |
| C34 | C35 | sing | 1.47Å | 1.48Å | |
| C35 | O36 | sing | 1.35Å | 1.33Å | |
| O36 | C37 | sing | 1.45Å | 1.46Å | |
| C37 | C38 | sing | 1.53Å | 1.47Å | |
| C35 | O39 | doub | 1.22Å | 1.20Å | |
| C34 | N40 | doub | 1.32Å | 1.33Å | Aromatic |
| C28 | O41 | doub | 1.22Å | 1.22Å | |
| C27 | C42 | doub | 1.34Å | 1.34Å | Aromatic |
| C25 | C43 | sing | 1.40Å | 1.41Å | Aromatic |
| C43 | C44 | doub | 1.42Å | 1.40Å | Aromatic |
| C20 | O45 | doub | 1.22Å | 1.23Å | |
| C19 | C46 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | O47 | doub | 1.21Å | 1.23Å | |
| C8 | C48 | sing | 1.38Å | 1.38Å | Aromatic |
| C48 | C49 | doub | 1.40Å | 1.39Å | Aromatic |
| C49 | N50 | sing | 1.36Å | 1.41Å | |
| N50 | C51 | doub | 1.27Å | 1.29Å | |
| C51 | C52 | sing | 1.50Å | 1.51Å | |
| C52 | N53 | sing | 1.47Å | 1.48Å | |
| N53 | C54 | sing | 1.47Å | 1.47Å | |
| C54 | C55 | sing | 1.55Å | 1.51Å | |
| C55 | C56 | sing | 1.55Å | 1.53Å | |
| N53 | C2 | sing | 1.34Å | 1.35Å | |
| C49 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C46 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C44 | C22 | sing | 1.37Å | 1.40Å | Aromatic |
| N40 | C30 | sing | 1.33Å | 1.35Å | Aromatic |
| C43 | C42 | sing | 1.40Å | 1.43Å | Aromatic |
| C56 | C52 | sing | 1.54Å | 1.54Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C7 | H7C | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C18 | H18C | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N29 | H29 | sing | 0.97Å | 1.00Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C33 | H33C | sing | 1.09Å | 1.10Å | |
| C33 | H33B | 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 | H38C | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| C38 | H38B | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C51 | H51 | sing | 1.08Å | 1.08Å | |
| C52 | H52 | sing | 1.09Å | 1.10Å | |
| C54 | H54A | sing | 1.09Å | 1.10Å | |
| C54 | H54B | sing | 1.09Å | 1.10Å | |
| C55 | H55A | sing | 1.09Å | 1.10Å | |
| C55 | H55B | sing | 1.09Å | 1.10Å | |
| C56 | H56A | sing | 1.09Å | 1.10Å | |
| C56 | H56B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 120.3° | 119.1° |
| O1 | C2 | N53 | 122.0° | 119.0° |
| C2 | C3 | C4 | 115.1° | 117.5° |
| C3 | C2 | N53 | 117.7° | 121.8° |
| C2 | C3 | C49 | 125.1° | 122.9° |
| C3 | C4 | C5 | 120.3° | 120.6° |
| C4 | C3 | C49 | 119.8° | 119.6° |
| C3 | C4 | H4 | 119.8° | 119.7° |
| C4 | C5 | O6 | 124.9° | 120.1° |
| C4 | C5 | C8 | 119.8° | 119.9° |
| C5 | C4 | H4 | 119.9° | 119.7° |
| C5 | O6 | C7 | 117.8° | 116.9° |
| O6 | C5 | C8 | 115.3° | 120.0° |
| O6 | C7 | H7B | 109.5° | 109.4° |
| O6 | C7 | H7C | 109.4° | 109.5° |
| O6 | C7 | H7A | 109.5° | 109.5° |
| C5 | C8 | O9 | 117.6° | 119.9° |
| C5 | C8 | C48 | 119.9° | 120.2° |
| C8 | O9 | C10 | 118.5° | 117.0° |
| O9 | C8 | C48 | 122.5° | 119.9° |
| O9 | C10 | C11 | 110.2° | 109.4° |
| O9 | C10 | H10A | 109.3° | 109.5° |
| O9 | C10 | H10B | 109.3° | 109.5° |
| C10 | C11 | C12 | 112.9° | 109.5° |
| C11 | C10 | H10A | 109.3° | 109.5° |
| C11 | C10 | H10B | 109.3° | 109.4° |
| C10 | C11 | H11A | 108.6° | 109.5° |
| C10 | C11 | H11B | 108.6° | 109.5° |
| C11 | C12 | C13 | 108.7° | 109.5° |
| C11 | C12 | H12B | 109.7° | 109.5° |
| C11 | C12 | H12A | 109.6° | 109.5° |
| C12 | C11 | H11A | 108.6° | 109.5° |
| C12 | C11 | H11B | 108.6° | 109.4° |
| C12 | C13 | N14 | 115.8° | 120.0° |
| C12 | C13 | O47 | 121.3° | 120.0° |
| C13 | C12 | H12B | 109.6° | 109.5° |
| C13 | C12 | H12A | 109.7° | 109.5° |
| C13 | N14 | C15 | 123.5° | 120.0° |
| N14 | C13 | O47 | 122.8° | 120.0° |
| C13 | N14 | H14 | 118.3° | 120.1° |
| N14 | C15 | C16 | 127.4° | 126.1° |
| N14 | C15 | C46 | 125.4° | 126.1° |
| C15 | N14 | H14 | 118.2° | 119.9° |
| C15 | C16 | N17 | 108.9° | 108.8° |
| C16 | C15 | C46 | 107.1° | 107.7° |
| C15 | C16 | H16 | 125.5° | 125.6° |
| C16 | N17 | C18 | 123.3° | 125.7° |
| C16 | N17 | C19 | 109.0° | 108.7° |
| N17 | C16 | H16 | 125.6° | 125.6° |
| C18 | N17 | C19 | 127.7° | 125.6° |
| N17 | C18 | H18C | 109.5° | 109.5° |
| N17 | C18 | H18A | 109.5° | 109.5° |
| N17 | C18 | H18B | 109.5° | 109.4° |
| N17 | C19 | C20 | 123.9° | 126.2° |
| N17 | C19 | C46 | 107.9° | 107.7° |
| C19 | C20 | N21 | 114.3° | 120.0° |
| C19 | C20 | O45 | 121.4° | 120.0° |
| C20 | C19 | C46 | 128.1° | 126.2° |
| C20 | N21 | C22 | 129.3° | 120.0° |
| N21 | C20 | O45 | 124.2° | 120.0° |
| C20 | N21 | H21 | 115.4° | 120.0° |
| N21 | C22 | C23 | 123.0° | 119.8° |
| N21 | C22 | C44 | 116.5° | 119.8° |
| C22 | N21 | H21 | 115.3° | 120.0° |
| C22 | C23 | C24 | 120.6° | 120.2° |
| C23 | C22 | C44 | 120.5° | 120.4° |
| C22 | C23 | H23 | 119.7° | 120.0° |
| C23 | C24 | C25 | 119.3° | 120.4° |
| C24 | C23 | H23 | 119.7° | 119.9° |
| C23 | C24 | H24 | 120.3° | 119.8° |
| C24 | C25 | S26 | 126.8° | 130.4° |
| C24 | C25 | C43 | 120.9° | 120.0° |
| C25 | C24 | H24 | 120.4° | 119.8° |
| C25 | S26 | C27 | 90.5° | 91.6° |
| S26 | C25 | C43 | 112.3° | 109.5° |
| S26 | C27 | C28 | 118.3° | 124.6° |
| S26 | C27 | C42 | 112.0° | 110.7° |
| C27 | C28 | N29 | 117.9° | 120.0° |
| C27 | C28 | O41 | 119.6° | 120.0° |
| C28 | C27 | C42 | 129.3° | 124.7° |
| C28 | N29 | C30 | 123.1° | 120.0° |
| N29 | C28 | O41 | 122.5° | 120.0° |
| C28 | N29 | H29 | 118.4° | 120.0° |
| N29 | C30 | C31 | 123.2° | 125.9° |
| N29 | C30 | N40 | 124.5° | 125.9° |
| C30 | N29 | H29 | 118.5° | 120.0° |
| C30 | C31 | N32 | 104.7° | 107.0° |
| C31 | C30 | N40 | 112.3° | 108.3° |
| C30 | C31 | H31 | 127.6° | 126.5° |
| C31 | N32 | C33 | 124.5° | 126.4° |
| C31 | N32 | C34 | 107.3° | 107.1° |
| N32 | C31 | H31 | 127.6° | 126.5° |
| C33 | N32 | C34 | 128.2° | 126.4° |
| N32 | C33 | H33C | 109.5° | 109.4° |
| N32 | C33 | H33B | 109.5° | 109.4° |
| N32 | C33 | H33A | 109.5° | 109.5° |
| N32 | C34 | C35 | 123.3° | 125.8° |
| N32 | C34 | N40 | 111.4° | 108.4° |
| C34 | C35 | O36 | 111.3° | 120.0° |
| C34 | C35 | O39 | 123.6° | 120.0° |
| C35 | C34 | N40 | 125.3° | 125.7° |
| C35 | O36 | C37 | 117.5° | 117.0° |
| O36 | C35 | O39 | 125.1° | 120.0° |
| O36 | C37 | C38 | 108.4° | 109.4° |
| O36 | C37 | H37B | 109.7° | 109.5° |
| O36 | C37 | H37A | 109.8° | 109.4° |
| C38 | C37 | H37B | 109.8° | 109.5° |
| C38 | C37 | H37A | 109.7° | 109.5° |
| C37 | C38 | H38C | 109.5° | 109.5° |
| C37 | C38 | H38A | 109.4° | 109.5° |
| C37 | C38 | H38B | 109.4° | 109.4° |
| C34 | N40 | C30 | 104.3° | 109.2° |
| C27 | C42 | C43 | 115.0° | 115.5° |
| C27 | C42 | H42 | 122.5° | 122.2° |
| C25 | C43 | C44 | 119.3° | 118.7° |
| C25 | C43 | C42 | 110.1° | 112.6° |
| C43 | C44 | C22 | 119.4° | 120.3° |
| C44 | C43 | C42 | 130.5° | 128.7° |
| C43 | C44 | H44 | 120.3° | 119.8° |
| C19 | C46 | C15 | 107.1° | 107.1° |
| C19 | C46 | H46 | 126.5° | 126.5° |
| C8 | C48 | C49 | 120.7° | 120.7° |
| C8 | C48 | H48 | 119.6° | 119.7° |
| C48 | C49 | N50 | 115.4° | 116.9° |
| C48 | C49 | C3 | 119.5° | 119.0° |
| C49 | C48 | H48 | 119.6° | 119.6° |
| C49 | N50 | C51 | 120.7° | 127.4° |
| N50 | C49 | C3 | 125.1° | 124.0° |
| N50 | C51 | C52 | 125.7° | 122.2° |
| N50 | C51 | H51 | 117.2° | 118.9° |
| C51 | C52 | N53 | 108.2° | 108.0° |
| C51 | C52 | C56 | 113.0° | 109.6° |
| C52 | C51 | H51 | 117.1° | 118.9° |
| C51 | C52 | H52 | 111.0° | 110.5° |
| C52 | N53 | C54 | 112.1° | 108.8° |
| C52 | N53 | C2 | 125.2° | 124.6° |
| N53 | C52 | C56 | 102.5° | 107.1° |
| N53 | C52 | H52 | 111.4° | 110.4° |
| N53 | C54 | C55 | 102.8° | 105.0° |
| C54 | N53 | C2 | 122.7° | 126.6° |
| N53 | C54 | H54A | 111.1° | 110.3° |
| N53 | C54 | H54B | 111.1° | 110.3° |
| C54 | C55 | C56 | 104.2° | 101.7° |
| C55 | C54 | H54A | 111.1° | 110.4° |
| C55 | C54 | H54B | 111.1° | 110.3° |
| C54 | C55 | H55A | 110.8° | 111.0° |
| C54 | C55 | H55B | 110.8° | 110.9° |
| C55 | C56 | C52 | 107.6° | 102.9° |
| C56 | C55 | H55A | 110.8° | 110.9° |
| C56 | C55 | H55B | 110.8° | 111.0° |
| C55 | C56 | H56A | 109.9° | 110.8° |
| C55 | C56 | H56B | 109.9° | 110.7° |
| C15 | C46 | H46 | 126.5° | 126.4° |
| C22 | C44 | H44 | 120.3° | 119.9° |
| C43 | C42 | H42 | 122.5° | 122.2° |
| C56 | C52 | H52 | 110.5° | 111.2° |
| C52 | C56 | H56A | 109.9° | 110.6° |
| C52 | C56 | H56B | 109.9° | 110.8° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H12B | C12 | H12A | 109.5° | 109.5° |
| H7B | C7 | H7C | 109.5° | 109.4° |
| H7B | C7 | H7A | 109.5° | 109.5° |
| H7C | C7 | H7A | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.4° | 109.4° |
| H18C | C18 | H18A | 109.4° | 109.5° |
| H18C | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| H33C | C33 | H33B | 109.4° | 109.5° |
| H33C | C33 | H33A | 109.4° | 109.5° |
| H33B | C33 | H33A | 109.5° | 109.5° |
| H37B | C37 | H37A | 109.4° | 109.5° |
| H38C | C38 | H38A | 109.5° | 109.5° |
| H38C | C38 | H38B | 109.5° | 109.5° |
| H38A | C38 | H38B | 109.5° | 109.5° |
| H54A | C54 | H54B | 109.5° | 110.4° |
| H55A | C55 | H55B | 109.5° | 110.9° |
| H56A | C56 | H56B | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | N53 | 179.9° | 179.7° |
| O1 | C2 | C3 | C4 | 22.4° | 38.2° |
| O1 | C2 | N53 | C52 | 147.9° | 178.7° |
| O1 | C2 | N53 | C54 | 30.9° | 0.1° |
| O1 | C2 | C3 | C49 | 157.5° | 142.1° |
| C2 | C3 | C4 | C49 | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 179.9° | 178.8° |
| C2 | C3 | C49 | C48 | 179.8° | 178.3° |
| C2 | C3 | C49 | N50 | 1.6° | 2.2° |
| C3 | C2 | N53 | C52 | 32.0° | 1.6° |
| C3 | C2 | N53 | C54 | 149.2° | 179.7° |
| C2 | C3 | C4 | H4 | 0.1° | 1.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | O6 | 178.3° | 180.0° |
| C3 | C4 | C5 | C8 | 0.2° | 0.0° |
| C4 | C3 | C49 | C48 | 0.1° | 1.4° |
| C4 | C3 | C49 | N50 | 178.5° | 178.1° |
| C4 | C3 | C2 | N53 | 157.5° | 141.5° |
| C4 | C5 | O6 | C8 | 178.5° | 179.9° |
| C4 | C5 | O6 | C7 | 2.9° | 0.0° |
| C4 | C5 | C8 | O9 | 178.8° | 179.4° |
| C4 | C5 | C8 | C48 | 0.2° | 0.5° |
| C5 | C4 | C3 | C49 | 0.0° | 1.0° |
| O6 | C5 | C8 | O9 | 2.6° | 0.7° |
| O6 | C5 | C8 | C48 | 178.4° | 179.5° |
| O6 | C5 | C4 | H4 | 1.7° | 0.1° |
| C5 | O6 | C7 | H7B | 180.0° | 180.0° |
| C5 | O6 | C7 | H7C | 60.0° | 60.0° |
| C5 | O6 | C7 | H7A | 60.0° | 60.0° |
| C7 | O6 | C5 | C8 | 175.6° | 180.0° |
| O6 | C7 | H7B | H7C | 120.0° | 120.0° |
| O6 | C7 | H7B | H7A | 120.0° | 120.0° |
| O6 | C7 | H7C | H7A | 120.0° | 120.0° |
| C5 | C8 | O9 | C48 | 179.0° | 179.9° |
| C5 | C8 | O9 | C10 | 106.2° | 179.9° |
| C5 | C8 | C48 | C49 | 0.1° | 0.0° |
| C8 | C5 | C4 | H4 | 179.8° | 179.9° |
| C5 | C8 | C48 | H48 | 179.9° | 179.9° |
| C8 | O9 | C10 | C11 | 148.1° | 180.0° |
| O9 | C8 | C48 | C49 | 178.9° | 179.9° |
| C8 | O9 | C10 | H10A | 91.8° | 60.0° |
| C8 | O9 | C10 | H10B | 28.0° | 60.0° |
| O9 | C8 | C48 | H48 | 1.1° | 0.2° |
| O9 | C10 | C11 | H10A | 120.1° | 120.1° |
| O9 | C10 | C11 | H10B | 120.1° | 120.0° |
| O9 | C10 | C11 | C12 | 63.8° | 180.0° |
| C10 | O9 | C8 | C48 | 74.7° | 0.1° |
| O9 | C10 | H10A | H10B | 119.7° | 120.0° |
| O9 | C10 | C11 | H11A | 175.6° | 59.9° |
| O9 | C10 | C11 | H11B | 56.7° | 60.0° |
| C10 | C11 | C12 | H11A | 120.5° | 120.1° |
| C10 | C11 | C12 | H11B | 120.5° | 120.0° |
| C10 | C11 | C12 | C13 | 142.7° | 180.0° |
| C11 | C10 | H10A | H10B | 119.6° | 120.0° |
| C10 | C11 | C12 | H12B | 22.8° | 60.1° |
| C10 | C11 | C12 | H12A | 97.5° | 60.0° |
| C10 | C11 | H11A | H11B | 118.4° | 120.0° |
| C11 | C12 | C13 | H12B | 119.9° | 120.0° |
| C11 | C12 | C13 | H12A | 119.9° | 120.0° |
| C11 | C12 | C13 | N14 | 104.9° | 180.0° |
| C11 | C12 | C13 | O47 | 71.8° | 0.0° |
| C12 | C11 | C10 | H10A | 56.3° | 59.9° |
| C12 | C11 | C10 | H10B | 176.1° | 60.0° |
| C11 | C12 | H12B | H12A | 120.3° | 120.0° |
| C12 | C11 | H11A | H11B | 118.4° | 119.9° |
| C12 | C13 | N14 | O47 | 176.7° | 180.0° |
| C12 | C13 | N14 | C15 | 177.1° | 180.0° |
| C13 | C12 | H12B | H12A | 120.4° | 120.0° |
| C12 | C13 | N14 | H14 | 2.9° | 0.0° |
| C13 | C12 | C11 | H11A | 96.8° | 59.9° |
| C13 | C12 | C11 | H11B | 22.1° | 60.0° |
| C13 | N14 | C15 | H14 | 180.0° | 180.0° |
| C13 | N14 | C15 | C16 | 9.2° | 180.0° |
| C13 | N14 | C15 | C46 | 171.1° | 0.3° |
| N14 | C13 | C12 | H12B | 14.9° | 60.0° |
| N14 | C13 | C12 | H12A | 135.2° | 60.0° |
| N14 | C15 | C16 | C46 | 179.7° | 179.7° |
| N14 | C15 | C16 | N17 | 179.6° | 180.0° |
| N14 | C15 | C46 | C19 | 179.8° | 179.8° |
| C15 | N14 | C13 | O47 | 0.3° | 0.0° |
| N14 | C15 | C16 | H16 | 0.4° | 0.0° |
| N14 | C15 | C46 | H46 | 0.3° | 0.2° |
| C15 | C16 | N17 | H16 | 180.0° | 180.0° |
| C15 | C16 | N17 | C18 | 178.7° | 179.9° |
| C15 | C16 | N17 | C19 | 0.2° | 0.0° |
| C16 | C15 | C46 | C19 | 0.1° | 0.4° |
| C16 | C15 | N14 | H14 | 170.8° | 0.0° |
| C16 | C15 | C46 | H46 | 180.0° | 179.9° |
| C16 | N17 | C18 | C19 | 178.7° | 179.9° |
| C16 | N17 | C19 | C20 | 176.0° | 180.0° |
| C16 | N17 | C19 | C46 | 0.3° | 0.3° |
| N17 | C16 | C15 | C46 | 0.1° | 0.2° |
| C16 | N17 | C18 | H18C | 180.0° | 88.0° |
| C16 | N17 | C18 | H18A | 60.0° | 152.0° |
| C16 | N17 | C18 | H18B | 60.0° | 31.9° |
| C18 | N17 | C19 | C20 | 5.2° | 0.1° |
| C18 | N17 | C19 | C46 | 178.6° | 179.8° |
| C18 | N17 | C16 | H16 | 1.3° | 0.0° |
| N17 | C18 | H18C | H18A | 120.0° | 120.0° |
| N17 | C18 | H18C | H18B | 120.0° | 120.0° |
| N17 | C18 | H18A | H18B | 120.0° | 120.0° |
| N17 | C19 | C20 | C46 | 175.5° | 179.7° |
| N17 | C19 | C20 | N21 | 156.5° | 173.1° |
| N17 | C19 | C20 | O45 | 24.8° | 6.9° |
| N17 | C19 | C46 | C15 | 0.2° | 0.4° |
| C19 | N17 | C16 | H16 | 179.8° | 180.0° |
| C19 | N17 | C18 | H18C | 1.3° | 91.9° |
| C19 | N17 | C18 | H18A | 118.7° | 28.1° |
| C19 | N17 | C18 | H18B | 121.3° | 148.2° |
| N17 | C19 | C46 | H46 | 179.8° | 179.9° |
| C19 | C20 | N21 | O45 | 178.7° | 180.0° |
| C19 | C20 | N21 | C22 | 177.8° | 171.2° |
| C20 | C19 | C46 | C15 | 175.8° | 179.8° |
| C19 | C20 | N21 | H21 | 2.2° | 8.7° |
| C20 | C19 | C46 | H46 | 4.1° | 0.2° |
| C20 | N21 | C22 | H21 | 180.0° | 179.9° |
| C20 | N21 | C22 | C23 | 0.3° | 30.8° |
| N21 | C20 | C19 | C46 | 28.0° | 6.6° |
| C20 | N21 | C22 | C44 | 178.4° | 148.8° |
| N21 | C22 | C23 | C44 | 178.7° | 179.6° |
| N21 | C22 | C23 | C24 | 178.6° | 180.0° |
| N21 | C22 | C44 | C43 | 178.8° | 179.7° |
| C22 | N21 | C20 | O45 | 0.8° | 8.8° |
| N21 | C22 | C23 | H23 | 1.3° | 0.1° |
| N21 | C22 | C44 | H44 | 1.3° | 0.3° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.1° |
| C23 | C22 | C44 | C43 | 0.0° | 0.6° |
| C23 | C22 | N21 | H21 | 179.7° | 149.3° |
| C22 | C23 | C24 | H24 | 180.0° | 179.9° |
| C23 | C22 | C44 | H44 | 179.9° | 179.9° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | S26 | 178.2° | 180.0° |
| C23 | C24 | C25 | C43 | 0.2° | 0.0° |
| C24 | C23 | C22 | C44 | 0.1° | 0.4° |
| C24 | C25 | S26 | C43 | 178.2° | 179.9° |
| C24 | C25 | S26 | C27 | 177.8° | 180.0° |
| C24 | C25 | C43 | C44 | 0.2° | 0.3° |
| C24 | C25 | C43 | C42 | 178.1° | 180.0° |
| C25 | C24 | C23 | H23 | 179.9° | 180.0° |
| C25 | S26 | C27 | C28 | 173.5° | 180.0° |
| C25 | S26 | C27 | C42 | 0.4° | 0.0° |
| S26 | C25 | C43 | C44 | 178.5° | 179.8° |
| S26 | C25 | C43 | C42 | 0.2° | 0.0° |
| S26 | C25 | C24 | H24 | 1.8° | 0.0° |
| S26 | C27 | C28 | C42 | 172.7° | 179.9° |
| S26 | C27 | C28 | N29 | 5.8° | 0.0° |
| S26 | C27 | C28 | O41 | 171.6° | 179.9° |
| C27 | S26 | C25 | C43 | 0.3° | 0.0° |
| S26 | C27 | C42 | C43 | 0.4° | 0.0° |
| S26 | C27 | C42 | H42 | 179.6° | 180.0° |
| C27 | C28 | N29 | O41 | 177.3° | 180.0° |
| C27 | C28 | N29 | C30 | 163.7° | 180.0° |
| C28 | C27 | C42 | C43 | 172.7° | 180.0° |
| C27 | C28 | N29 | H29 | 16.3° | 0.0° |
| C28 | C27 | C42 | H42 | 7.3° | 0.1° |
| C28 | N29 | C30 | H29 | 180.0° | 180.0° |
| C28 | N29 | C30 | C31 | 4.6° | 0.1° |
| N29 | C28 | C27 | C42 | 178.5° | 180.0° |
| C28 | N29 | C30 | N40 | 175.9° | 179.7° |
| N29 | C30 | C31 | N40 | 179.5° | 179.8° |
| N29 | C30 | C31 | N32 | 179.5° | 180.0° |
| N29 | C30 | N40 | C34 | 179.5° | 179.9° |
| C30 | N29 | C28 | O41 | 13.6° | 0.0° |
| N29 | C30 | C31 | H31 | 0.5° | 0.0° |
| C30 | C31 | N32 | H31 | 180.0° | 180.0° |
| C30 | C31 | N32 | C33 | 179.8° | 180.0° |
| C30 | C31 | N32 | C34 | 0.0° | 0.0° |
| C31 | C30 | N40 | C34 | 0.0° | 0.3° |
| C31 | C30 | N29 | H29 | 175.4° | 180.0° |
| C31 | N32 | C33 | C34 | 179.7° | 180.0° |
| C31 | N32 | C34 | C35 | 179.5° | 180.0° |
| C31 | N32 | C34 | N40 | 0.0° | 0.2° |
| N32 | C31 | C30 | N40 | 0.0° | 0.2° |
| C31 | N32 | C33 | H33C | 180.0° | 90.0° |
| C31 | N32 | C33 | H33B | 60.0° | 150.1° |
| C31 | N32 | C33 | H33A | 60.0° | 30.0° |
| C33 | N32 | C34 | C35 | 0.3° | 0.0° |
| C33 | N32 | C34 | N40 | 179.8° | 179.8° |
| C33 | N32 | C31 | H31 | 0.2° | 0.0° |
| N32 | C33 | H33C | H33B | 120.0° | 119.9° |
| N32 | C33 | H33C | H33A | 120.0° | 120.0° |
| N32 | C33 | H33B | H33A | 120.0° | 120.0° |
| N32 | C34 | C35 | N40 | 179.4° | 179.7° |
| N32 | C34 | C35 | O36 | 176.3° | 180.0° |
| N32 | C34 | C35 | O39 | 4.4° | 0.0° |
| N32 | C34 | N40 | C30 | 0.0° | 0.3° |
| C34 | N32 | C31 | H31 | 179.9° | 180.0° |
| C34 | N32 | C33 | H33C | 0.3° | 90.0° |
| C34 | N32 | C33 | H33B | 119.7° | 30.0° |
| C34 | N32 | C33 | H33A | 120.3° | 150.0° |
| C34 | C35 | O36 | O39 | 179.4° | 180.0° |
| C34 | C35 | O36 | C37 | 178.1° | 180.0° |
| C35 | C34 | N40 | C30 | 179.5° | 179.9° |
| C35 | O36 | C37 | C38 | 104.1° | 180.0° |
| O36 | C35 | C34 | N40 | 3.2° | 0.3° |
| C35 | O36 | C37 | H37B | 136.0° | 60.0° |
| C35 | O36 | C37 | H37A | 15.7° | 60.1° |
| O36 | C37 | C38 | H37B | 119.9° | 120.0° |
| O36 | C37 | C38 | H37A | 119.8° | 119.9° |
| C37 | O36 | C35 | O39 | 2.5° | 0.0° |
| O36 | C37 | H37B | H37A | 120.5° | 120.0° |
| O36 | C37 | C38 | H38C | 180.0° | 60.0° |
| O36 | C37 | C38 | H38A | 60.0° | 60.0° |
| O36 | C37 | C38 | H38B | 60.0° | 180.0° |
| C38 | C37 | H37B | H37A | 120.5° | 120.0° |
| C37 | C38 | H38C | H38A | 120.0° | 120.0° |
| C37 | C38 | H38C | H38B | 120.0° | 119.9° |
| C37 | C38 | H38A | H38B | 120.0° | 120.0° |
| O39 | C35 | C34 | N40 | 176.2° | 179.7° |
| O41 | C28 | C27 | C42 | 1.1° | 0.0° |
| O41 | C28 | N29 | H29 | 166.4° | 180.0° |
| C27 | C42 | C43 | C25 | 0.1° | 0.1° |
| C27 | C42 | C43 | C44 | 177.9° | 179.8° |
| C27 | C42 | C43 | H42 | 180.0° | 180.0° |
| C25 | C43 | C44 | C42 | 177.9° | 179.7° |
| C25 | C43 | C44 | C22 | 0.1° | 0.6° |
| C43 | C25 | C24 | H24 | 179.8° | 179.9° |
| C25 | C43 | C42 | H42 | 179.9° | 180.0° |
| C25 | C43 | C44 | H44 | 179.9° | 180.0° |
| C43 | C44 | C22 | H44 | 180.0° | 179.4° |
| C44 | C43 | C42 | H42 | 2.1° | 0.3° |
| O45 | C20 | C19 | C46 | 150.7° | 173.5° |
| O45 | C20 | N21 | H21 | 179.2° | 171.3° |
| C19 | C46 | C15 | H46 | 180.0° | 179.6° |
| O47 | C13 | C12 | H12B | 168.3° | 120.0° |
| O47 | C13 | C12 | H12A | 48.0° | 120.0° |
| O47 | C13 | N14 | H14 | 179.7° | 180.0° |
| C8 | C48 | C49 | H48 | 180.0° | 179.9° |
| C8 | C48 | C49 | N50 | 178.7° | 178.6° |
| C8 | C48 | C49 | C3 | 0.1° | 1.0° |
| C48 | C49 | N50 | C3 | 178.7° | 179.5° |
| C48 | C49 | N50 | C51 | 126.6° | 138.0° |
| C49 | N50 | C51 | C52 | 34.7° | 1.8° |
| N50 | C49 | C48 | H48 | 1.3° | 1.3° |
| C49 | N50 | C51 | H51 | 145.3° | 178.4° |
| N50 | C51 | C52 | H51 | 180.0° | 179.9° |
| N50 | C51 | C52 | N53 | 34.8° | 62.4° |
| C51 | N50 | C49 | C3 | 52.1° | 42.5° |
| N50 | C51 | C52 | C56 | 147.6° | 178.7° |
| N50 | C51 | C52 | H52 | 87.6° | 58.4° |
| C51 | C52 | N53 | C56 | 119.6° | 118.0° |
| C51 | C52 | N53 | H52 | 122.2° | 120.9° |
| C51 | C52 | N53 | C54 | 105.2° | 118.6° |
| C51 | C52 | C56 | C55 | 123.2° | 140.3° |
| C51 | C52 | N53 | C2 | 75.9° | 60.4° |
| C51 | C52 | C56 | H52 | 125.0° | 122.4° |
| C51 | C52 | C56 | H56A | 117.1° | 21.9° |
| C51 | C52 | C56 | H56B | 3.5° | 101.3° |
| C52 | N53 | C54 | C2 | 178.9° | 178.9° |
| C52 | N53 | C54 | C55 | 30.1° | 22.6° |
| N53 | C52 | C56 | C55 | 7.1° | 23.3° |
| N53 | C52 | C56 | H52 | 118.8° | 120.7° |
| N53 | C52 | C51 | H51 | 145.2° | 117.5° |
| C52 | N53 | C54 | H54A | 149.0° | 141.5° |
| C52 | N53 | C54 | H54B | 88.8° | 96.3° |
| N53 | C52 | C56 | H56A | 126.8° | 95.0° |
| N53 | C52 | C56 | H56B | 112.7° | 141.7° |
| N53 | C54 | C55 | H54A | 118.9° | 118.9° |
| N53 | C54 | C55 | H54B | 118.9° | 118.8° |
| N53 | C54 | C55 | C56 | 32.3° | 36.3° |
| C54 | N53 | C52 | C56 | 14.4° | 0.6° |
| C54 | N53 | C52 | H52 | 132.6° | 120.6° |
| N53 | C54 | H54A | H54B | 123.1° | 122.1° |
| N53 | C54 | C55 | H55A | 86.8° | 81.8° |
| N53 | C54 | C55 | H55B | 151.5° | 154.4° |
| C54 | C55 | C56 | H55A | 119.1° | 118.1° |
| C54 | C55 | C56 | H55B | 119.2° | 118.1° |
| C55 | C54 | N53 | C2 | 148.9° | 158.5° |
| C54 | C55 | C56 | C52 | 24.9° | 35.8° |
| C55 | C54 | H54A | H54B | 123.1° | 122.2° |
| C54 | C55 | H55A | H55B | 122.5° | 123.8° |
| C54 | C55 | C56 | H56A | 144.6° | 82.4° |
| C54 | C55 | C56 | H56B | 94.9° | 154.2° |
| C55 | C56 | C52 | H56A | 119.7° | 118.3° |
| C55 | C56 | C52 | H56B | 119.7° | 118.4° |
| C55 | C56 | C52 | H52 | 111.8° | 97.3° |
| C56 | C55 | C54 | H54A | 151.3° | 155.2° |
| C56 | C55 | C54 | H54B | 86.6° | 82.5° |
| C56 | C55 | H55A | H55B | 122.4° | 123.9° |
| C55 | C56 | H56A | H56B | 120.9° | 123.3° |
| N53 | C2 | C3 | C49 | 22.6° | 38.2° |
| C2 | N53 | C52 | C56 | 164.5° | 178.4° |
| C2 | N53 | C52 | H52 | 46.3° | 60.5° |
| C2 | N53 | C54 | H54A | 29.9° | 39.5° |
| C2 | N53 | C54 | H54B | 92.2° | 82.7° |
| C49 | C3 | C4 | H4 | 180.0° | 179.1° |
| C3 | C49 | C48 | H48 | 179.9° | 179.1° |
| C46 | C15 | C16 | H16 | 179.9° | 179.8° |
| C46 | C15 | N14 | H14 | 8.9° | 179.7° |
| C22 | C44 | C43 | C42 | 177.8° | 179.7° |
| C44 | C22 | N21 | H21 | 1.6° | 31.1° |
| C44 | C22 | C23 | H23 | 180.0° | 179.7° |
| N40 | C30 | N29 | H29 | 4.1° | 0.3° |
| N40 | C30 | C31 | H31 | 179.9° | 179.8° |
| C42 | C43 | C44 | H44 | 2.2° | 0.3° |
| C56 | C52 | C51 | H51 | 32.4° | 1.1° |
| C52 | C56 | C55 | H55A | 94.3° | 82.3° |
| C52 | C56 | C55 | H55B | 144.1° | 153.8° |
| C52 | C56 | H56A | H56B | 120.8° | 123.3° |
| H10A | C10 | C11 | H11A | 64.2° | 180.0° |
| H10A | C10 | C11 | H11B | 176.8° | 60.0° |
| H10B | C10 | C11 | H11A | 55.6° | 60.0° |
| H10B | C10 | C11 | H11B | 63.4° | 180.0° |
| H12B | C12 | C11 | H11A | 143.3° | 60.0° |
| H12B | C12 | C11 | H11B | 97.7° | 179.9° |
| H12A | C12 | C11 | H11A | 23.1° | 179.9° |
| H12A | C12 | C11 | H11B | 142.0° | 60.0° |
| H7B | C7 | H7C | H7A | 120.0° | 120.0° |
| H18C | C18 | H18A | H18B | 120.0° | 120.0° |
| H23 | C23 | C24 | H24 | 0.1° | 0.0° |
| H33C | C33 | H33B | H33A | 120.0° | 120.1° |
| H37B | C37 | C38 | H38C | 60.1° | 180.0° |
| H37B | C37 | C38 | H38A | 179.9° | 60.0° |
| H37B | C37 | C38 | H38B | 59.9° | 60.0° |
| H37A | C37 | C38 | H38C | 60.2° | 59.9° |
| H37A | C37 | C38 | H38A | 59.8° | 180.0° |
| H37A | C37 | C38 | H38B | 179.8° | 60.0° |
| H38C | C38 | H38A | H38B | 120.0° | 120.0° |
| H51 | C51 | C52 | H52 | 92.3° | 121.7° |
| H52 | C52 | C56 | H56A | 8.0° | 144.3° |
| H52 | C52 | C56 | H56B | 128.5° | 21.1° |
| H54A | C54 | C55 | H55A | 32.1° | 37.2° |
| H54A | C54 | C55 | H55B | 89.6° | 86.6° |
| H54B | C54 | C55 | H55A | 154.3° | 159.4° |
| H54B | C54 | C55 | H55B | 32.6° | 35.6° |
| H55A | C55 | C56 | H56A | 25.4° | 159.5° |
| H55A | C55 | C56 | H56B | 146.0° | 36.2° |
| H55B | C55 | C56 | H56A | 96.2° | 35.7° |
| H55B | C55 | C56 | H56B | 24.3° | 87.7° |
