A1AJA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N51 | sing | 1.40Å | 1.41Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N8 | sing | 1.40Å | 1.43Å | |
| N8 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | O10 | doub | 1.21Å | 1.22Å | |
| C9 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | N19 | sing | 1.47Å | 1.47Å | |
| C13 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | BR | sing | 1.89Å | 1.96Å | |
| N19 | C27 | sing | 1.37Å | 1.38Å | Aromatic |
| N19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C25 | doub | 1.41Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C41 | sing | 1.51Å | 1.51Å | |
| C23 | C24 | doub | 1.37Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | N26 | sing | 1.36Å | 1.39Å | Aromatic |
| N26 | C27 | doub | 1.31Å | 1.32Å | Aromatic |
| C27 | C28 | sing | 1.48Å | 1.48Å | |
| C28 | C33 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.40Å | 1.40Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C32 | C33 | sing | 1.39Å | 1.38Å | Aromatic |
| C32 | O34 | sing | 1.36Å | 1.37Å | |
| O34 | C35 | sing | 1.36Å | 1.39Å | |
| C35 | C40 | doub | 1.39Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.39Å | 1.39Å | Aromatic |
| C36 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.37Å | Aromatic |
| C38 | C39 | doub | 1.38Å | 1.37Å | Aromatic |
| C38 | CL | sing | 1.74Å | 1.73Å | |
| C39 | C40 | sing | 1.38Å | 1.38Å | Aromatic |
| C41 | N42 | sing | 1.47Å | 1.47Å | |
| N42 | C46 | sing | 1.49Å | 1.50Å | |
| N42 | C43 | sing | 1.48Å | 1.48Å | |
| C43 | C44 | sing | 1.54Å | 1.50Å | |
| C44 | C45 | sing | 1.54Å | 1.54Å | |
| C45 | C46 | sing | 1.54Å | 1.54Å | |
| C46 | C47 | sing | 1.51Å | 1.53Å | |
| C47 | O48 | doub | 1.21Å | 1.24Å | |
| C47 | N49 | sing | 1.35Å | 1.33Å | |
| N49 | C50 | sing | 1.46Å | 1.45Å | |
| N51 | S52 | sing | 1.66Å | 1.61Å | |
| S52 | O53 | doub | 1.42Å | 1.43Å | |
| S52 | O54 | doub | 1.42Å | 1.43Å | |
| S52 | C55 | sing | 1.81Å | 1.75Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C40 | HC40 | sing | 1.08Å | 1.08Å | |
| C36 | HC36 | sing | 1.08Å | 1.08Å | |
| C33 | HC33 | sing | 1.08Å | 1.08Å | |
| C37 | HC37 | sing | 1.08Å | 1.08Å | |
| C4 | HC4 | sing | 1.08Å | 1.08Å | |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C21 | HC21 | sing | 1.08Å | 1.08Å | |
| C16 | HC16 | sing | 1.08Å | 1.08Å | |
| C1 | HC1A | sing | 1.09Å | 1.10Å | |
| C1 | HC1C | sing | 1.09Å | 1.10Å | |
| C1 | HC1B | sing | 1.09Å | 1.10Å | |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | HC12 | sing | 1.09Å | 1.10Å | |
| C14 | HC14 | sing | 1.08Å | 1.08Å | |
| C15 | HC15 | sing | 1.08Å | 1.08Å | |
| C17 | HC17 | sing | 1.08Å | 1.08Å | |
| C23 | HC23 | sing | 1.08Å | 1.08Å | |
| C24 | HC24 | sing | 1.08Å | 1.08Å | |
| C29 | HC29 | sing | 1.08Å | 1.08Å | |
| C30 | HC30 | sing | 1.08Å | 1.08Å | |
| C31 | HC31 | sing | 1.08Å | 1.08Å | |
| C39 | HC39 | sing | 1.08Å | 1.08Å | |
| C41 | H41B | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C44 | H44A | sing | 1.09Å | 1.10Å | |
| C44 | H44B | sing | 1.09Å | 1.10Å | |
| C45 | H45A | sing | 1.09Å | 1.10Å | |
| C45 | H45B | sing | 1.09Å | 1.10Å | |
| C46 | HC46 | sing | 1.09Å | 1.10Å | |
| N49 | HN49 | sing | 0.97Å | 1.00Å | |
| C50 | H50C | sing | 1.09Å | 1.10Å | |
| C50 | H50B | sing | 1.09Å | 1.10Å | |
| C50 | H50A | sing | 1.09Å | 1.10Å | |
| N51 | HN51 | sing | 0.97Å | 1.00Å | |
| C55 | H55B | sing | 1.09Å | 1.10Å | |
| C55 | H55A | sing | 1.09Å | 1.10Å | |
| C55 | H55C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C7 | 122.9° | 120.0° |
| C1 | C2 | C3 | 119.3° | 119.9° |
| C2 | C1 | HC1A | 109.5° | 109.5° |
| C2 | C1 | HC1C | 109.4° | 109.5° |
| C2 | C1 | HC1B | 109.4° | 109.4° |
| C7 | C2 | C3 | 117.8° | 120.1° |
| C2 | C7 | C6 | 120.7° | 120.0° |
| C2 | C7 | N8 | 120.2° | 120.0° |
| C2 | C3 | C4 | 121.8° | 120.1° |
| C2 | C3 | HC3 | 119.1° | 119.9° |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C3 | C4 | HC4 | 119.9° | 119.9° |
| C4 | C3 | HC3 | 119.1° | 119.9° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | N51 | 117.6° | 120.0° |
| C5 | C4 | HC4 | 119.9° | 120.0° |
| C6 | C5 | N51 | 122.3° | 120.0° |
| C5 | C6 | C7 | 119.3° | 119.8° |
| C5 | C6 | HC6 | 120.3° | 120.1° |
| C5 | N51 | S52 | 122.6° | 120.0° |
| C5 | N51 | HN51 | 106.1° | 120.0° |
| C6 | C7 | N8 | 119.1° | 120.0° |
| C7 | C6 | HC6 | 120.3° | 120.0° |
| C7 | N8 | C9 | 126.1° | 120.0° |
| C7 | N8 | HN8 | 116.9° | 120.0° |
| N8 | C9 | O10 | 123.6° | 120.0° |
| N8 | C9 | C11 | 115.1° | 120.0° |
| C9 | N8 | HN8 | 117.0° | 120.0° |
| O10 | C9 | C11 | 121.4° | 120.0° |
| C9 | C11 | C12 | 108.2° | 109.5° |
| C9 | C11 | H11A | 109.8° | 109.5° |
| C9 | C11 | H11B | 109.8° | 109.5° |
| C11 | C12 | C13 | 113.2° | 109.5° |
| C11 | C12 | N19 | 112.2° | 109.5° |
| C12 | C11 | H11A | 109.8° | 109.4° |
| C12 | C11 | H11B | 109.8° | 109.5° |
| C11 | C12 | HC12 | 104.5° | 109.4° |
| C13 | C12 | N19 | 116.0° | 109.5° |
| C12 | C13 | C18 | 121.0° | 120.0° |
| C12 | C13 | C14 | 121.3° | 120.0° |
| C13 | C12 | HC12 | 104.5° | 109.5° |
| C12 | N19 | C27 | 127.1° | 126.4° |
| C12 | N19 | C20 | 126.0° | 126.4° |
| N19 | C12 | HC12 | 105.1° | 109.5° |
| C18 | C13 | C14 | 117.7° | 120.0° |
| C13 | C18 | C17 | 121.1° | 120.0° |
| C13 | C18 | BR | 120.8° | 120.0° |
| C13 | C14 | C15 | 121.5° | 120.0° |
| C13 | C14 | HC14 | 119.2° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C15 | C14 | HC14 | 119.2° | 120.0° |
| C14 | C15 | HC15 | 120.0° | 120.0° |
| C15 | C16 | C17 | 119.8° | 120.0° |
| C15 | C16 | HC16 | 120.1° | 120.0° |
| C16 | C15 | HC15 | 120.0° | 120.0° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C17 | C16 | HC16 | 120.1° | 120.0° |
| C16 | C17 | HC17 | 120.2° | 120.0° |
| C17 | C18 | BR | 118.0° | 120.0° |
| C18 | C17 | HC17 | 120.2° | 120.0° |
| C27 | N19 | C20 | 106.4° | 107.2° |
| N19 | C27 | N26 | 112.8° | 109.8° |
| N19 | C27 | C28 | 124.9° | 125.1° |
| N19 | C20 | C25 | 105.1° | 106.2° |
| N19 | C20 | C21 | 132.9° | 134.0° |
| C25 | C20 | C21 | 121.9° | 119.8° |
| C20 | C25 | C24 | 119.4° | 119.4° |
| C20 | C25 | N26 | 110.6° | 107.1° |
| C20 | C21 | C22 | 119.3° | 119.7° |
| C20 | C21 | HC21 | 120.3° | 120.1° |
| C21 | C22 | C23 | 118.9° | 120.5° |
| C21 | C22 | C41 | 120.2° | 119.8° |
| C22 | C21 | HC21 | 120.4° | 120.2° |
| C23 | C22 | C41 | 120.9° | 119.8° |
| C22 | C23 | C24 | 121.7° | 120.6° |
| C22 | C23 | HC23 | 119.1° | 119.6° |
| C22 | C41 | N42 | 112.4° | 109.5° |
| C22 | C41 | H41B | 108.7° | 109.5° |
| C22 | C41 | H41A | 108.7° | 109.4° |
| C23 | C24 | C25 | 118.8° | 120.0° |
| C24 | C23 | HC23 | 119.1° | 119.7° |
| C23 | C24 | HC24 | 120.6° | 120.0° |
| C24 | C25 | N26 | 130.0° | 133.5° |
| C25 | C24 | HC24 | 120.6° | 120.1° |
| C25 | N26 | C27 | 105.1° | 109.7° |
| N26 | C27 | C28 | 122.3° | 125.1° |
| C27 | C28 | C33 | 122.7° | 120.1° |
| C27 | C28 | C29 | 117.8° | 120.1° |
| C33 | C28 | C29 | 119.5° | 119.8° |
| C28 | C33 | C32 | 119.3° | 119.8° |
| C28 | C33 | HC33 | 120.4° | 120.1° |
| C28 | C29 | C30 | 120.6° | 120.0° |
| C28 | C29 | HC29 | 119.7° | 120.0° |
| C29 | C30 | C31 | 120.2° | 120.2° |
| C30 | C29 | HC29 | 119.7° | 120.0° |
| C29 | C30 | HC30 | 119.9° | 119.9° |
| C30 | C31 | C32 | 118.9° | 120.2° |
| C31 | C30 | HC30 | 119.9° | 119.9° |
| C30 | C31 | HC31 | 120.5° | 119.9° |
| C31 | C32 | C33 | 121.5° | 120.0° |
| C31 | C32 | O34 | 114.6° | 120.0° |
| C32 | C31 | HC31 | 120.6° | 119.9° |
| C33 | C32 | O34 | 123.6° | 119.9° |
| C32 | C33 | HC33 | 120.4° | 120.1° |
| C32 | O34 | C35 | 120.7° | 118.0° |
| O34 | C35 | C40 | 113.3° | 120.1° |
| O34 | C35 | C36 | 125.3° | 120.0° |
| C40 | C35 | C36 | 120.4° | 119.9° |
| C35 | C40 | C39 | 119.5° | 119.9° |
| C35 | C40 | HC40 | 120.2° | 120.0° |
| C35 | C36 | C37 | 119.6° | 119.9° |
| C35 | C36 | HC36 | 120.2° | 120.0° |
| C36 | C37 | C38 | 119.2° | 120.1° |
| C37 | C36 | HC36 | 120.2° | 120.1° |
| C36 | C37 | HC37 | 120.4° | 120.0° |
| C37 | C38 | C39 | 121.7° | 120.1° |
| C37 | C38 | CL | 119.0° | 120.0° |
| C38 | C37 | HC37 | 120.4° | 119.9° |
| C39 | C38 | CL | 119.3° | 119.9° |
| C38 | C39 | C40 | 119.4° | 120.0° |
| C38 | C39 | HC39 | 120.3° | 120.0° |
| C39 | C40 | HC40 | 120.2° | 120.0° |
| C40 | C39 | HC39 | 120.3° | 120.0° |
| C41 | N42 | C46 | 113.4° | 111.0° |
| C41 | N42 | C43 | 113.0° | 111.0° |
| N42 | C41 | H41B | 108.7° | 109.5° |
| N42 | C41 | H41A | 108.7° | 109.5° |
| C46 | N42 | C43 | 105.2° | 104.3° |
| N42 | C46 | C45 | 105.5° | 104.5° |
| N42 | C46 | C47 | 115.0° | 110.4° |
| N42 | C46 | HC46 | 108.8° | 110.4° |
| N42 | C43 | C44 | 103.6° | 104.6° |
| N42 | C43 | H43B | 110.9° | 110.4° |
| N42 | C43 | H43A | 110.9° | 110.6° |
| C43 | C44 | C45 | 104.1° | 105.0° |
| C44 | C43 | H43B | 110.9° | 110.4° |
| C44 | C43 | H43A | 110.9° | 110.4° |
| C43 | C44 | H44A | 110.8° | 110.3° |
| C43 | C44 | H44B | 110.8° | 110.3° |
| C44 | C45 | C46 | 105.1° | 105.1° |
| C45 | C44 | H44A | 110.8° | 110.3° |
| C45 | C44 | H44B | 110.8° | 110.3° |
| C44 | C45 | H45A | 110.6° | 110.3° |
| C44 | C45 | H45B | 110.5° | 110.3° |
| C45 | C46 | C47 | 110.6° | 110.4° |
| C46 | C45 | H45A | 110.5° | 110.3° |
| C46 | C45 | H45B | 110.5° | 110.3° |
| C45 | C46 | HC46 | 108.3° | 110.4° |
| C46 | C47 | O48 | 119.5° | 120.0° |
| C46 | C47 | N49 | 116.8° | 120.0° |
| C47 | C46 | HC46 | 108.5° | 110.5° |
| O48 | C47 | N49 | 123.6° | 120.0° |
| C47 | N49 | C50 | 122.0° | 120.0° |
| C47 | N49 | HN49 | 119.0° | 120.0° |
| C50 | N49 | HN49 | 119.0° | 120.0° |
| N49 | C50 | H50C | 109.5° | 109.5° |
| N49 | C50 | H50B | 109.5° | 109.4° |
| N49 | C50 | H50A | 109.5° | 109.5° |
| N51 | S52 | O53 | 107.6° | 104.3° |
| N51 | S52 | O54 | 106.0° | 104.3° |
| N51 | S52 | C55 | 106.6° | 104.5° |
| S52 | N51 | HN51 | 106.1° | 120.0° |
| O53 | S52 | O54 | 119.0° | 121.0° |
| O53 | S52 | C55 | 108.6° | 110.6° |
| O54 | S52 | C55 | 108.4° | 110.5° |
| S52 | C55 | H55B | 109.5° | 109.4° |
| S52 | C55 | H55A | 109.5° | 109.5° |
| S52 | C55 | H55C | 109.5° | 109.5° |
| H43B | C43 | H43A | 109.5° | 110.3° |
| HC1A | C1 | HC1C | 109.5° | 109.5° |
| HC1A | C1 | HC1B | 109.5° | 109.5° |
| HC1C | C1 | HC1B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.4° | 109.5° |
| H41B | C41 | H41A | 109.5° | 109.4° |
| H44A | C44 | H44B | 109.5° | 110.4° |
| H45A | C45 | H45B | 109.5° | 110.3° |
| H50C | C50 | H50B | 109.5° | 109.4° |
| H50C | C50 | H50A | 109.5° | 109.5° |
| H50B | C50 | H50A | 109.5° | 109.5° |
| H55B | C55 | H55A | 109.5° | 109.5° |
| H55B | C55 | H55C | 109.5° | 109.4° |
| H55A | C55 | H55C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C7 | C3 | 179.5° | 179.1° |
| C1 | C2 | C3 | C4 | 178.5° | 179.7° |
| C1 | C2 | C7 | C6 | 179.5° | 180.0° |
| C1 | C2 | C7 | N8 | 3.1° | 0.0° |
| C2 | C1 | HC1A | HC1C | 120.0° | 120.0° |
| C2 | C1 | HC1A | HC1B | 120.0° | 119.9° |
| C2 | C1 | HC1C | HC1B | 119.9° | 119.9° |
| C1 | C2 | C3 | HC3 | 1.5° | 0.3° |
| C7 | C2 | C3 | C4 | 1.9° | 0.5° |
| C2 | C7 | C6 | C5 | 0.9° | 0.6° |
| C2 | C7 | C6 | N8 | 177.4° | 180.0° |
| C2 | C7 | N8 | C9 | 63.6° | 158.8° |
| C2 | C7 | C6 | HC6 | 179.1° | 180.0° |
| C7 | C2 | C1 | HC1A | 90.3° | 89.9° |
| C7 | C2 | C1 | HC1C | 149.7° | 150.0° |
| C7 | C2 | C1 | HC1B | 29.7° | 30.0° |
| C7 | C2 | C3 | HC3 | 178.1° | 179.5° |
| C2 | C7 | N8 | HN8 | 116.4° | 21.1° |
| C2 | C3 | C4 | HC3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C3 | C2 | C7 | C6 | 0.9° | 0.8° |
| C3 | C2 | C7 | N8 | 176.4° | 179.2° |
| C2 | C3 | C4 | HC4 | 179.0° | 179.7° |
| C3 | C2 | C1 | HC1A | 90.2° | 89.2° |
| C3 | C2 | C1 | HC1C | 29.8° | 30.9° |
| C3 | C2 | C1 | HC1B | 149.8° | 150.9° |
| C3 | C4 | C5 | HC4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| C3 | C4 | C5 | N51 | 176.7° | 179.7° |
| C4 | C5 | C6 | N51 | 177.4° | 179.9° |
| C4 | C5 | C6 | C7 | 1.8° | 0.0° |
| C4 | C5 | N51 | S52 | 125.6° | 45.1° |
| C4 | C5 | C6 | HC6 | 178.2° | 179.5° |
| C5 | C4 | C3 | HC3 | 178.9° | 180.0° |
| C4 | C5 | N51 | HN51 | 3.8° | 134.9° |
| C5 | C6 | C7 | HC6 | 180.0° | 179.4° |
| C5 | C6 | C7 | N8 | 178.3° | 179.4° |
| C6 | C5 | N51 | S52 | 56.9° | 135.0° |
| C6 | C5 | C4 | HC4 | 179.1° | 180.0° |
| C6 | C5 | N51 | HN51 | 178.7° | 45.0° |
| N51 | C5 | C6 | C7 | 175.6° | 179.9° |
| C5 | N51 | S52 | HN51 | 121.8° | 180.0° |
| C5 | N51 | S52 | O53 | 164.6° | 178.9° |
| C5 | N51 | S52 | O54 | 67.0° | 51.1° |
| C5 | N51 | S52 | C55 | 48.3° | 64.9° |
| N51 | C5 | C4 | HC4 | 3.4° | 0.1° |
| N51 | C5 | C6 | HC6 | 4.4° | 0.6° |
| C6 | C7 | N8 | C9 | 113.8° | 21.2° |
| C6 | C7 | N8 | HN8 | 66.2° | 158.9° |
| C7 | N8 | C9 | HN8 | 180.0° | 180.0° |
| C7 | N8 | C9 | O10 | 2.8° | 5.5° |
| C7 | N8 | C9 | C11 | 177.1° | 174.4° |
| N8 | C7 | C6 | HC6 | 1.7° | 0.0° |
| N8 | C9 | O10 | C11 | 179.8° | 179.9° |
| N8 | C9 | C11 | C12 | 127.5° | 180.0° |
| N8 | C9 | C11 | H11A | 112.7° | 60.0° |
| N8 | C9 | C11 | H11B | 7.7° | 60.0° |
| O10 | C9 | C11 | C12 | 52.3° | 0.0° |
| O10 | C9 | N8 | HN8 | 177.2° | 174.4° |
| O10 | C9 | C11 | H11A | 67.5° | 119.9° |
| O10 | C9 | C11 | H11B | 172.1° | 120.0° |
| C9 | C11 | C12 | H11A | 119.8° | 120.0° |
| C9 | C11 | C12 | H11B | 119.8° | 120.0° |
| C9 | C11 | C12 | C13 | 154.0° | 63.7° |
| C9 | C11 | C12 | N19 | 72.4° | 176.2° |
| C11 | C9 | N8 | HN8 | 3.0° | 5.6° |
| C9 | C11 | H11A | H11B | 120.6° | 120.0° |
| C9 | C11 | C12 | HC12 | 40.9° | 56.2° |
| C11 | C12 | C13 | N19 | 131.7° | 120.0° |
| C11 | C12 | C13 | HC12 | 113.1° | 120.0° |
| C11 | C12 | N19 | HC12 | 113.0° | 120.0° |
| C11 | C12 | C13 | C18 | 73.4° | 108.8° |
| C11 | C12 | C13 | C14 | 103.3° | 71.5° |
| C11 | C12 | N19 | C27 | 121.3° | 169.8° |
| C11 | C12 | N19 | C20 | 49.5° | 10.3° |
| C12 | C11 | H11A | H11B | 120.6° | 120.0° |
| C13 | C12 | N19 | HC12 | 114.9° | 120.0° |
| C12 | C13 | C18 | C14 | 176.8° | 179.7° |
| C12 | C13 | C14 | C15 | 173.4° | 179.7° |
| C12 | C13 | C18 | C17 | 171.3° | 179.7° |
| C12 | C13 | C18 | BR | 13.1° | 0.3° |
| C13 | C12 | N19 | C27 | 106.5° | 70.2° |
| C13 | C12 | N19 | C20 | 82.6° | 109.8° |
| C13 | C12 | C11 | H11A | 34.2° | 56.2° |
| C13 | C12 | C11 | H11B | 86.1° | 176.3° |
| C12 | C13 | C14 | HC14 | 6.6° | 0.2° |
| N19 | C12 | C13 | C18 | 154.9° | 131.2° |
| N19 | C12 | C13 | C14 | 28.4° | 48.5° |
| C12 | N19 | C27 | C20 | 172.3° | 180.0° |
| C12 | N19 | C20 | C25 | 171.0° | 180.0° |
| C12 | N19 | C20 | C21 | 12.2° | 0.3° |
| C12 | N19 | C27 | N26 | 170.9° | 179.8° |
| C12 | N19 | C27 | C28 | 10.8° | 0.0° |
| N19 | C12 | C11 | H11A | 167.8° | 63.8° |
| N19 | C12 | C11 | H11B | 47.4° | 56.2° |
| C18 | C13 | C14 | C15 | 3.4° | 0.0° |
| C13 | C18 | C17 | C16 | 3.4° | 0.0° |
| C13 | C18 | C17 | BR | 175.8° | 180.0° |
| C18 | C13 | C12 | HC12 | 39.7° | 11.2° |
| C18 | C13 | C14 | HC14 | 176.6° | 179.9° |
| C13 | C18 | C17 | HC17 | 176.6° | 180.0° |
| C13 | C14 | C15 | HC14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C14 | C13 | C18 | C17 | 5.5° | 0.0° |
| C14 | C13 | C18 | BR | 170.2° | 180.0° |
| C14 | C13 | C12 | HC12 | 143.6° | 168.5° |
| C13 | C14 | C15 | HC15 | 179.3° | 180.0° |
| C14 | C15 | C16 | HC15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 2.9° | 0.1° |
| C14 | C15 | C16 | HC16 | 177.1° | 180.0° |
| C15 | C16 | C17 | HC16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.9° | 0.1° |
| C16 | C15 | C14 | HC14 | 179.2° | 180.0° |
| C15 | C16 | C17 | HC17 | 179.1° | 179.9° |
| C16 | C17 | C18 | HC17 | 180.0° | 180.0° |
| C16 | C17 | C18 | BR | 172.3° | 180.0° |
| C17 | C16 | C15 | HC15 | 177.1° | 179.9° |
| C18 | C17 | C16 | HC16 | 179.1° | 180.0° |
| BR | C18 | C17 | HC17 | 7.7° | 0.0° |
| C27 | N19 | C20 | C25 | 1.4° | 0.0° |
| C27 | N19 | C20 | C21 | 175.4° | 179.7° |
| N19 | C27 | N26 | C25 | 0.8° | 0.4° |
| N19 | C27 | N26 | C28 | 178.3° | 179.8° |
| N19 | C27 | C28 | C33 | 29.7° | 141.7° |
| N19 | C27 | C28 | C29 | 153.7° | 38.3° |
| C27 | N19 | C12 | HC12 | 8.4° | 49.8° |
| N19 | C20 | C25 | C21 | 177.2° | 179.7° |
| N19 | C20 | C21 | C22 | 176.5° | 179.7° |
| N19 | C20 | C25 | C24 | 178.6° | 179.8° |
| N19 | C20 | C25 | N26 | 1.0° | 0.2° |
| C20 | N19 | C27 | N26 | 1.4° | 0.2° |
| C20 | N19 | C27 | C28 | 176.9° | 180.0° |
| N19 | C20 | C21 | HC21 | 3.5° | 0.3° |
| C20 | N19 | C12 | HC12 | 162.5° | 130.2° |
| C25 | C20 | C21 | C22 | 0.2° | 0.1° |
| C20 | C25 | C24 | C23 | 1.3° | 0.0° |
| C20 | C25 | C24 | N26 | 177.1° | 180.0° |
| C20 | C25 | N26 | C27 | 0.2° | 0.4° |
| C25 | C20 | C21 | HC21 | 179.8° | 180.0° |
| C20 | C25 | C24 | HC24 | 178.6° | 180.0° |
| C20 | C21 | C22 | HC21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.1° | 0.0° |
| C20 | C21 | C22 | C41 | 178.5° | 179.9° |
| C21 | C20 | C25 | C24 | 1.4° | 0.1° |
| C21 | C20 | C25 | N26 | 176.2° | 180.0° |
| C21 | C22 | C23 | C41 | 179.6° | 179.9° |
| C21 | C22 | C23 | C24 | 1.1° | 0.1° |
| C21 | C22 | C41 | N42 | 105.6° | 89.9° |
| C21 | C22 | C23 | HC23 | 178.8° | 180.0° |
| C21 | C22 | C41 | H41B | 134.0° | 150.0° |
| C21 | C22 | C41 | H41A | 14.9° | 30.0° |
| C22 | C23 | C24 | HC23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C23 | C22 | C41 | N42 | 74.8° | 90.0° |
| C23 | C22 | C21 | HC21 | 178.9° | 180.0° |
| C22 | C23 | C24 | HC24 | 179.9° | 179.9° |
| C23 | C22 | C41 | H41B | 45.6° | 30.1° |
| C23 | C22 | C41 | H41A | 164.7° | 150.0° |
| C41 | C22 | C23 | C24 | 178.4° | 180.0° |
| C22 | C41 | N42 | H41B | 120.4° | 120.1° |
| C22 | C41 | N42 | H41A | 120.5° | 120.0° |
| C22 | C41 | N42 | C46 | 72.8° | 170.0° |
| C22 | C41 | N42 | C43 | 167.5° | 74.6° |
| C41 | C22 | C21 | HC21 | 1.5° | 0.0° |
| C41 | C22 | C23 | HC23 | 1.6° | 0.1° |
| C22 | C41 | H41B | H41A | 118.6° | 120.0° |
| C23 | C24 | C25 | HC24 | 180.0° | 180.0° |
| C23 | C24 | C25 | N26 | 175.7° | 180.0° |
| C24 | C25 | N26 | C27 | 177.5° | 179.7° |
| C25 | C24 | C23 | HC23 | 180.0° | 180.0° |
| C25 | N26 | C27 | C28 | 177.6° | 179.8° |
| N26 | C25 | C24 | HC24 | 4.3° | 0.1° |
| N26 | C27 | C28 | C33 | 148.5° | 38.5° |
| N26 | C27 | C28 | C29 | 28.1° | 141.4° |
| C27 | C28 | C33 | C29 | 176.6° | 180.0° |
| C27 | C28 | C29 | C30 | 176.1° | 180.0° |
| C27 | C28 | C33 | C32 | 174.3° | 179.7° |
| C27 | C28 | C33 | HC33 | 5.7° | 0.0° |
| C27 | C28 | C29 | HC29 | 3.9° | 0.0° |
| C33 | C28 | C29 | C30 | 0.7° | 0.1° |
| C28 | C33 | C32 | C31 | 1.7° | 0.3° |
| C28 | C33 | C32 | HC33 | 180.0° | 179.7° |
| C28 | C33 | C32 | O34 | 171.5° | 179.8° |
| C33 | C28 | C29 | HC29 | 179.3° | 180.0° |
| C28 | C29 | C30 | HC29 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 1.6° | 0.4° |
| C29 | C28 | C33 | C32 | 2.3° | 0.2° |
| C29 | C28 | C33 | HC33 | 177.7° | 180.0° |
| C28 | C29 | C30 | HC30 | 178.4° | 179.9° |
| C29 | C30 | C31 | HC30 | 180.0° | 179.7° |
| C29 | C30 | C31 | C32 | 2.1° | 0.3° |
| C29 | C30 | C31 | HC31 | 177.9° | 180.0° |
| C30 | C31 | C32 | HC31 | 180.0° | 179.7° |
| C30 | C31 | C32 | C33 | 0.5° | 0.0° |
| C30 | C31 | C32 | O34 | 174.3° | 180.0° |
| C31 | C30 | C29 | HC29 | 178.4° | 179.7° |
| C31 | C32 | C33 | O34 | 173.2° | 179.9° |
| C31 | C32 | O34 | C35 | 54.3° | 101.3° |
| C31 | C32 | C33 | HC33 | 178.3° | 180.0° |
| C32 | C31 | C30 | HC30 | 177.8° | 180.0° |
| C33 | C32 | O34 | C35 | 132.0° | 78.8° |
| C33 | C32 | C31 | HC31 | 179.5° | 179.7° |
| C32 | O34 | C35 | C40 | 147.2° | 3.4° |
| C32 | O34 | C35 | C36 | 21.6° | 176.5° |
| O34 | C32 | C33 | HC33 | 8.5° | 0.0° |
| O34 | C32 | C31 | HC31 | 5.7° | 0.2° |
| O34 | C35 | C40 | C36 | 169.4° | 180.0° |
| O34 | C35 | C36 | C37 | 168.4° | 179.9° |
| O34 | C35 | C40 | C39 | 170.3° | 179.8° |
| O34 | C35 | C40 | HC40 | 9.8° | 0.1° |
| O34 | C35 | C36 | HC36 | 11.6° | 0.3° |
| C40 | C35 | C36 | C37 | 0.3° | 0.0° |
| C35 | C40 | C39 | C38 | 0.6° | 0.2° |
| C35 | C40 | C39 | HC40 | 180.0° | 179.7° |
| C40 | C35 | C36 | HC36 | 179.7° | 179.7° |
| C35 | C40 | C39 | HC39 | 179.4° | 179.7° |
| C35 | C36 | C37 | HC36 | 180.0° | 179.7° |
| C35 | C36 | C37 | C38 | 0.4° | 0.3° |
| C36 | C35 | C40 | C39 | 0.8° | 0.2° |
| C36 | C35 | C40 | HC40 | 179.2° | 180.0° |
| C35 | C36 | C37 | HC37 | 179.6° | 179.7° |
| C36 | C37 | C38 | HC37 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 0.7° | 0.3° |
| C36 | C37 | C38 | CL | 178.2° | 180.0° |
| C37 | C38 | C39 | CL | 178.9° | 179.7° |
| C37 | C38 | C39 | C40 | 0.2° | 0.0° |
| C38 | C37 | C36 | HC36 | 179.6° | 180.0° |
| C37 | C38 | C39 | HC39 | 179.8° | 179.9° |
| C38 | C39 | C40 | HC39 | 180.0° | 179.9° |
| C38 | C39 | C40 | HC40 | 179.5° | 180.0° |
| C39 | C38 | C37 | HC37 | 179.3° | 179.7° |
| CL | C38 | C39 | C40 | 178.7° | 179.7° |
| CL | C38 | C37 | HC37 | 1.8° | 0.0° |
| CL | C38 | C39 | HC39 | 1.3° | 0.3° |
| C41 | N42 | C46 | C43 | 124.0° | 119.5° |
| C41 | N42 | C43 | C44 | 164.7° | 159.1° |
| C41 | N42 | C46 | C45 | 150.4° | 159.0° |
| C41 | N42 | C46 | C47 | 87.5° | 82.2° |
| C41 | N42 | C43 | H43B | 76.3° | 82.2° |
| C41 | N42 | C43 | H43A | 45.6° | 40.2° |
| N42 | C41 | H41B | H41A | 118.6° | 120.0° |
| C41 | N42 | C46 | HC46 | 34.4° | 40.3° |
| C46 | N42 | C43 | C44 | 40.4° | 39.5° |
| N42 | C46 | C45 | C44 | 2.6° | 23.9° |
| N42 | C46 | C45 | C47 | 124.9° | 118.8° |
| N42 | C46 | C45 | HC46 | 116.4° | 118.7° |
| N42 | C46 | C47 | HC46 | 122.1° | 122.5° |
| N42 | C46 | C47 | O48 | 153.6° | 0.1° |
| N42 | C46 | C47 | N49 | 29.6° | 179.7° |
| C46 | N42 | C43 | H43B | 159.5° | 158.3° |
| C46 | N42 | C43 | H43A | 78.6° | 79.3° |
| C46 | N42 | C41 | H41B | 166.7° | 70.0° |
| C46 | N42 | C41 | H41A | 47.6° | 50.0° |
| N42 | C46 | C45 | H45A | 116.7° | 95.1° |
| N42 | C46 | C45 | H45B | 121.9° | 142.8° |
| N42 | C43 | C44 | H43B | 119.1° | 118.8° |
| N42 | C43 | C44 | H43A | 119.1° | 119.0° |
| N42 | C43 | C44 | C45 | 38.2° | 23.9° |
| C43 | N42 | C46 | C45 | 26.4° | 39.5° |
| C43 | N42 | C46 | C47 | 148.5° | 158.3° |
| N42 | C43 | H43B | H43A | 122.7° | 122.6° |
| C43 | N42 | C41 | H41B | 47.1° | 45.5° |
| C43 | N42 | C41 | H41A | 72.0° | 165.4° |
| N42 | C43 | C44 | H44A | 81.0° | 95.0° |
| N42 | C43 | C44 | H44B | 157.3° | 142.7° |
| C43 | N42 | C46 | HC46 | 89.6° | 79.2° |
| C43 | C44 | C45 | H44A | 119.1° | 118.9° |
| C43 | C44 | C45 | H44B | 119.1° | 118.9° |
| C43 | C44 | C45 | C46 | 21.5° | 0.0° |
| C44 | C43 | H43B | H43A | 122.7° | 122.3° |
| C43 | C44 | H44A | H44B | 122.5° | 122.2° |
| C43 | C44 | C45 | H45A | 140.8° | 118.9° |
| C43 | C44 | C45 | H45B | 97.8° | 118.9° |
| C44 | C45 | C46 | H45A | 119.3° | 118.9° |
| C44 | C45 | C46 | H45B | 119.3° | 118.9° |
| C44 | C45 | C46 | C47 | 127.5° | 142.6° |
| C45 | C44 | C43 | H43B | 157.2° | 142.7° |
| C45 | C44 | C43 | H43A | 80.9° | 95.1° |
| C45 | C44 | H44A | H44B | 122.5° | 122.2° |
| C44 | C45 | H45A | H45B | 122.0° | 122.2° |
| C44 | C45 | C46 | HC46 | 113.7° | 94.9° |
| C45 | C46 | C47 | HC46 | 118.6° | 122.4° |
| C45 | C46 | C47 | O48 | 87.1° | 115.2° |
| C45 | C46 | C47 | N49 | 89.7° | 64.6° |
| C46 | C45 | C44 | H44A | 97.6° | 118.9° |
| C46 | C45 | C44 | H44B | 140.6° | 118.9° |
| C46 | C45 | H45A | H45B | 122.0° | 122.1° |
| C46 | C47 | O48 | N49 | 176.6° | 179.8° |
| C46 | C47 | N49 | C50 | 178.7° | 179.7° |
| C47 | C46 | C45 | H45A | 8.2° | 23.7° |
| C47 | C46 | C45 | H45B | 113.2° | 98.4° |
| C46 | C47 | N49 | HN49 | 1.3° | 0.2° |
| O48 | C47 | N49 | C50 | 4.6° | 0.1° |
| O48 | C47 | C46 | HC46 | 31.6° | 122.4° |
| O48 | C47 | N49 | HN49 | 175.4° | 180.0° |
| C47 | N49 | C50 | HN49 | 180.0° | 179.9° |
| N49 | C47 | C46 | HC46 | 151.6° | 57.8° |
| C47 | N49 | C50 | H50C | 180.0° | 180.0° |
| C47 | N49 | C50 | H50B | 60.0° | 60.1° |
| C47 | N49 | C50 | H50A | 60.0° | 59.9° |
| N49 | C50 | H50C | H50B | 120.0° | 119.9° |
| N49 | C50 | H50C | H50A | 120.0° | 120.1° |
| N49 | C50 | H50B | H50A | 120.0° | 120.0° |
| N51 | S52 | O53 | O54 | 120.4° | 116.7° |
| N51 | S52 | O53 | C55 | 115.0° | 111.8° |
| N51 | S52 | O54 | C55 | 114.1° | 111.8° |
| N51 | S52 | C55 | H55B | 180.0° | 60.0° |
| N51 | S52 | C55 | H55A | 60.0° | 180.0° |
| N51 | S52 | C55 | H55C | 60.0° | 59.9° |
| O53 | S52 | O54 | C55 | 124.6° | 131.5° |
| O53 | S52 | N51 | HN51 | 42.8° | 1.1° |
| O53 | S52 | C55 | H55B | 64.3° | 51.7° |
| O53 | S52 | C55 | H55A | 175.7° | 68.3° |
| O53 | S52 | C55 | H55C | 55.6° | 171.6° |
| O54 | S52 | N51 | HN51 | 171.2° | 128.9° |
| O54 | S52 | C55 | H55B | 66.3° | 171.6° |
| O54 | S52 | C55 | H55A | 53.7° | 68.4° |
| O54 | S52 | C55 | H55C | 173.7° | 51.7° |
| C55 | S52 | N51 | HN51 | 73.5° | 115.0° |
| S52 | C55 | H55B | H55A | 120.0° | 120.0° |
| S52 | C55 | H55B | H55C | 120.0° | 120.0° |
| S52 | C55 | H55A | H55C | 120.0° | 120.1° |
| H43B | C43 | C44 | H44A | 38.1° | 23.8° |
| H43B | C43 | C44 | H44B | 83.7° | 98.5° |
| H43A | C43 | C44 | H44A | 159.9° | 146.0° |
| H43A | C43 | C44 | H44B | 38.2° | 23.8° |
| HC40 | C40 | C39 | HC39 | 0.5° | 0.1° |
| HC36 | C36 | C37 | HC37 | 0.4° | 0.1° |
| HC4 | C4 | C3 | HC3 | 1.0° | 0.3° |
| HC16 | C16 | C15 | HC15 | 2.9° | 0.1° |
| HC16 | C16 | C17 | HC17 | 0.9° | 0.1° |
| HC1A | C1 | HC1C | HC1B | 120.0° | 120.0° |
| H11A | C11 | C12 | HC12 | 78.9° | 176.2° |
| H11B | C11 | C12 | HC12 | 160.8° | 63.8° |
| HC14 | C14 | C15 | HC15 | 0.8° | 0.0° |
| HC23 | C23 | C24 | HC24 | 0.1° | 0.0° |
| HC29 | C29 | C30 | HC30 | 1.6° | 0.0° |
| HC30 | C30 | C31 | HC31 | 2.1° | 0.3° |
| H44A | C44 | C45 | H45A | 21.7° | 0.0° |
| H44A | C44 | C45 | H45B | 143.1° | 122.2° |
| H44B | C44 | C45 | H45A | 100.1° | 122.2° |
| H44B | C44 | C45 | H45B | 21.3° | 0.0° |
| H45A | C45 | C46 | HC46 | 127.0° | 146.2° |
| H45B | C45 | C46 | HC46 | 5.6° | 24.0° |
| HN49 | N49 | C50 | H50C | 0.0° | 0.1° |
| HN49 | N49 | C50 | H50B | 120.0° | 120.0° |
| HN49 | N49 | C50 | H50A | 120.0° | 120.0° |
| H50C | C50 | H50B | H50A | 120.0° | 120.0° |
| H55B | C55 | H55A | H55C | 120.0° | 120.0° |
