757
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C10 | doub | 1.22Å | 1.20Å | |
| C10 | N8 | sing | 1.35Å | 1.32Å | |
| C10 | C12 | sing | 1.48Å | 1.49Å | |
| N8 | C7 | sing | 1.46Å | 1.45Å | |
| C7 | C6 | sing | 1.51Å | 1.48Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | N21 | sing | 1.40Å | 1.43Å | |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| N21 | C22 | sing | 1.47Å | 1.47Å | |
| N21 | S23 | sing | 1.66Å | 1.54Å | |
| S23 | O26 | doub | 1.42Å | 1.44Å | |
| S23 | C24 | sing | 1.81Å | 1.67Å | |
| S23 | O25 | doub | 1.42Å | 1.44Å | |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.48Å | 1.50Å | |
| C18 | O19 | doub | 1.22Å | 1.21Å | |
| C18 | N29 | sing | 1.35Å | 1.32Å | |
| N29 | C30 | sing | 1.47Å | 1.44Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C30 | C41 | sing | 1.53Å | 1.52Å | |
| C31 | O32 | sing | 1.43Å | 1.45Å | |
| O32 | C33 | sing | 1.36Å | 1.38Å | |
| C33 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| C33 | C38 | sing | 1.39Å | 1.38Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | F40 | sing | 1.35Å | 1.34Å | |
| C35 | C36 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.38Å | Aromatic |
| C37 | F39 | sing | 1.35Å | 1.34Å | |
| C37 | C38 | doub | 1.38Å | 1.40Å | Aromatic |
| C41 | O42 | sing | 1.43Å | 1.42Å | |
| C41 | C43 | sing | 1.53Å | 1.54Å | |
| C43 | C44 | sing | 1.51Å | 1.53Å | |
| C44 | O45 | doub | 1.21Å | 1.23Å | |
| C44 | N46 | sing | 1.35Å | 1.34Å | |
| N46 | C47 | sing | 1.47Å | 1.46Å | |
| C47 | C48 | sing | 1.53Å | 1.53Å | |
| C47 | C51 | sing | 1.51Å | 1.50Å | |
| C48 | C49 | sing | 1.53Å | 1.52Å | |
| C48 | C50 | sing | 1.53Å | 1.51Å | |
| C51 | O52 | doub | 1.21Å | 1.23Å | |
| C51 | N53 | sing | 1.35Å | 1.33Å | |
| N53 | C54 | sing | 1.40Å | 1.34Å | |
| C54 | C59 | doub | 1.39Å | 1.38Å | Aromatic |
| C54 | C55 | sing | 1.39Å | 1.39Å | Aromatic |
| C59 | C58 | sing | 1.40Å | 1.39Å | Aromatic |
| C58 | C63 | sing | 1.48Å | 1.51Å | |
| C58 | C57 | doub | 1.39Å | 1.40Å | Aromatic |
| C63 | O64 | doub | 1.21Å | 1.26Å | |
| C63 | O65 | sing | 1.35Å | 1.26Å | |
| C55 | C56 | doub | 1.40Å | 1.39Å | Aromatic |
| C56 | C57 | sing | 1.39Å | 1.40Å | Aromatic |
| C56 | C60 | sing | 1.48Å | 1.52Å | |
| C60 | O62 | doub | 1.21Å | 1.25Å | |
| C60 | O61 | sing | 1.35Å | 1.26Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N29 | HN29 | sing | 0.97Å | 1.00Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| O42 | HO42 | sing | 0.97Å | 0.95Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| N46 | HN46 | sing | 0.97Å | 1.00Å | |
| C47 | H47 | sing | 1.09Å | 1.10Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C49 | H49 | sing | 1.09Å | 1.10Å | |
| C49 | H49A | sing | 1.09Å | 1.10Å | |
| C49 | H49B | sing | 1.09Å | 1.10Å | |
| C50 | H50 | sing | 1.09Å | 1.10Å | |
| C50 | H50A | sing | 1.09Å | 1.10Å | |
| C50 | H50B | sing | 1.09Å | 1.10Å | |
| N53 | HN53 | sing | 0.97Å | 1.00Å | |
| C59 | H59 | sing | 1.08Å | 1.08Å | |
| O65 | HO65 | sing | 0.97Å | 0.95Å | |
| C55 | H55 | sing | 1.08Å | 1.08Å | |
| C57 | H57 | sing | 1.08Å | 1.08Å | |
| O61 | HO61 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | N8 | 120.0° | 120.0° |
| O11 | C10 | C12 | 121.1° | 120.0° |
| N8 | C10 | C12 | 118.9° | 120.0° |
| C10 | N8 | C7 | 120.1° | 120.0° |
| C10 | N8 | HN8 | 119.9° | 120.0° |
| C10 | C12 | C13 | 121.5° | 120.0° |
| C10 | C12 | C17 | 117.6° | 120.0° |
| N8 | C7 | C6 | 115.1° | 109.5° |
| N8 | C7 | C9 | 109.0° | 109.5° |
| C7 | N8 | HN8 | 119.9° | 120.0° |
| N8 | C7 | H7 | 105.3° | 109.5° |
| C6 | C7 | C9 | 107.2° | 109.5° |
| C7 | C6 | C5 | 121.4° | 120.0° |
| C7 | C6 | C1 | 119.2° | 120.0° |
| C6 | C7 | H7 | 107.1° | 109.4° |
| C9 | C7 | H7 | 113.4° | 109.4° |
| C7 | C9 | H9 | 109.5° | 109.5° |
| C7 | C9 | H9A | 109.4° | 109.5° |
| C7 | C9 | H9B | 109.5° | 109.5° |
| C5 | C6 | C1 | 119.4° | 120.0° |
| C6 | C5 | C4 | 120.3° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C6 | C1 | C2 | 121.0° | 120.0° |
| C6 | C1 | H1 | 119.5° | 120.0° |
| C5 | C4 | C3 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| C4 | C3 | C2 | 119.4° | 120.0° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C3 | C2 | C1 | 119.6° | 120.0° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C2 | C1 | H1 | 119.5° | 120.0° |
| C13 | C12 | C17 | 120.9° | 119.9° |
| C12 | C13 | C14 | 120.9° | 120.1° |
| C12 | C13 | H13 | 119.6° | 120.0° |
| C12 | C17 | C16 | 119.5° | 119.8° |
| C12 | C17 | H17 | 120.3° | 120.1° |
| C13 | C14 | N21 | 120.3° | 119.9° |
| C13 | C14 | C15 | 118.0° | 120.2° |
| C14 | C13 | H13 | 119.6° | 120.0° |
| N21 | C14 | C15 | 121.7° | 119.9° |
| C14 | N21 | C22 | 119.8° | 120.0° |
| C14 | N21 | S23 | 124.3° | 120.0° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C14 | C15 | H15 | 119.6° | 120.0° |
| C22 | N21 | S23 | 115.8° | 120.0° |
| N21 | C22 | H22 | 109.5° | 109.5° |
| N21 | C22 | H22A | 109.5° | 109.5° |
| N21 | C22 | H22B | 109.5° | 109.5° |
| N21 | S23 | O26 | 111.4° | 104.3° |
| N21 | S23 | C24 | 109.5° | 104.5° |
| N21 | S23 | O25 | 110.5° | 104.3° |
| O26 | S23 | C24 | 107.2° | 110.5° |
| O26 | S23 | O25 | 111.3° | 121.0° |
| C24 | S23 | O25 | 106.7° | 110.6° |
| S23 | C24 | H24 | 109.5° | 109.4° |
| S23 | C24 | H24A | 109.5° | 109.4° |
| S23 | C24 | H24B | 109.5° | 109.5° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C15 | C16 | C18 | 124.6° | 120.0° |
| C16 | C15 | H15 | 119.6° | 120.0° |
| C17 | C16 | C18 | 115.5° | 120.0° |
| C16 | C17 | H17 | 120.3° | 120.1° |
| C16 | C18 | O19 | 123.0° | 120.0° |
| C16 | C18 | N29 | 115.8° | 120.0° |
| O19 | C18 | N29 | 121.1° | 120.0° |
| C18 | N29 | C30 | 122.7° | 120.0° |
| C18 | N29 | HN29 | 118.6° | 120.0° |
| N29 | C30 | C31 | 108.9° | 109.5° |
| N29 | C30 | C41 | 107.7° | 109.5° |
| C30 | N29 | HN29 | 118.7° | 120.0° |
| N29 | C30 | H30 | 111.8° | 109.5° |
| C31 | C30 | C41 | 111.8° | 109.5° |
| C30 | C31 | O32 | 115.0° | 109.5° |
| C31 | C30 | H30 | 107.8° | 109.5° |
| C30 | C31 | H31 | 107.7° | 109.5° |
| C30 | C31 | H31A | 106.4° | 109.4° |
| C30 | C41 | O42 | 109.1° | 109.5° |
| C30 | C41 | C43 | 113.9° | 109.5° |
| C41 | C30 | H30 | 108.9° | 109.4° |
| C30 | C41 | H41 | 106.9° | 109.4° |
| C31 | O32 | C33 | 125.7° | 117.0° |
| O32 | C31 | H31 | 107.7° | 109.5° |
| O32 | C31 | H31A | 106.4° | 109.5° |
| O32 | C33 | C34 | 123.0° | 120.1° |
| O32 | C33 | C38 | 119.0° | 120.0° |
| C34 | C33 | C38 | 118.0° | 119.9° |
| C33 | C34 | C35 | 121.5° | 120.0° |
| C33 | C34 | H34 | 119.3° | 120.0° |
| C33 | C38 | C37 | 120.0° | 119.9° |
| C33 | C38 | H38 | 120.0° | 120.0° |
| C34 | C35 | F40 | 120.0° | 120.0° |
| C34 | C35 | C36 | 120.4° | 120.0° |
| C35 | C34 | H34 | 119.2° | 120.0° |
| F40 | C35 | C36 | 119.6° | 120.0° |
| C35 | C36 | C37 | 118.0° | 120.1° |
| C35 | C36 | H36 | 121.0° | 120.0° |
| C36 | C37 | F39 | 118.7° | 120.1° |
| C36 | C37 | C38 | 122.1° | 120.0° |
| C37 | C36 | H36 | 120.9° | 119.9° |
| F39 | C37 | C38 | 119.1° | 119.9° |
| C37 | C38 | H38 | 120.0° | 120.0° |
| O42 | C41 | C43 | 110.0° | 109.5° |
| O42 | C41 | H41 | 111.0° | 109.4° |
| C41 | O42 | HO42 | 109.5° | 113.9° |
| C41 | C43 | C44 | 117.5° | 109.4° |
| C43 | C41 | H41 | 105.9° | 109.5° |
| C41 | C43 | H43 | 106.9° | 109.4° |
| C41 | C43 | H43A | 105.0° | 109.4° |
| C43 | C44 | O45 | 118.2° | 120.0° |
| C43 | C44 | N46 | 121.9° | 120.0° |
| C44 | C43 | H43 | 106.9° | 109.5° |
| C44 | C43 | H43A | 105.0° | 109.5° |
| O45 | C44 | N46 | 119.8° | 120.0° |
| C44 | N46 | C47 | 118.7° | 120.0° |
| C44 | N46 | HN46 | 120.7° | 120.1° |
| N46 | C47 | C48 | 120.2° | 109.4° |
| N46 | C47 | C51 | 114.5° | 109.5° |
| C47 | N46 | HN46 | 120.6° | 120.0° |
| N46 | C47 | H47 | 95.3° | 109.5° |
| C48 | C47 | C51 | 100.7° | 109.4° |
| C47 | C48 | C49 | 107.7° | 109.4° |
| C47 | C48 | C50 | 114.9° | 109.5° |
| C48 | C47 | H47 | 110.6° | 109.5° |
| C47 | C48 | H48 | 108.5° | 109.4° |
| C47 | C51 | O52 | 122.3° | 120.0° |
| C47 | C51 | N53 | 111.9° | 120.0° |
| C51 | C47 | H47 | 116.6° | 109.5° |
| C49 | C48 | C50 | 113.6° | 109.5° |
| C49 | C48 | H48 | 110.0° | 109.4° |
| C48 | C49 | H49 | 109.5° | 109.5° |
| C48 | C49 | H49A | 109.5° | 109.4° |
| C48 | C49 | H49B | 109.5° | 109.5° |
| C50 | C48 | H48 | 101.9° | 109.5° |
| C48 | C50 | H50 | 109.5° | 109.5° |
| C48 | C50 | H50A | 109.5° | 109.5° |
| C48 | C50 | H50B | 109.4° | 109.5° |
| O52 | C51 | N53 | 125.7° | 120.0° |
| C51 | N53 | C54 | 129.7° | 120.0° |
| C51 | N53 | HN53 | 115.2° | 120.0° |
| N53 | C54 | C59 | 118.1° | 120.0° |
| N53 | C54 | C55 | 121.2° | 119.9° |
| C54 | N53 | HN53 | 115.1° | 120.0° |
| C59 | C54 | C55 | 120.6° | 120.1° |
| C54 | C59 | C58 | 119.8° | 120.1° |
| C54 | C59 | H59 | 120.1° | 119.9° |
| C54 | C55 | C56 | 120.7° | 120.1° |
| C54 | C55 | H55 | 119.7° | 119.9° |
| C59 | C58 | C63 | 116.5° | 120.1° |
| C59 | C58 | C57 | 119.9° | 119.9° |
| C58 | C59 | H59 | 120.1° | 119.9° |
| C63 | C58 | C57 | 123.5° | 120.0° |
| C58 | C63 | O64 | 120.0° | 120.0° |
| C58 | C63 | O65 | 119.3° | 120.0° |
| C58 | C57 | C56 | 120.2° | 119.8° |
| C58 | C57 | H57 | 119.9° | 120.1° |
| O64 | C63 | O65 | 120.7° | 120.0° |
| C63 | O65 | HO65 | 109.5° | 117.0° |
| C55 | C56 | C57 | 118.8° | 119.9° |
| C55 | C56 | C60 | 117.9° | 120.0° |
| C56 | C55 | H55 | 119.6° | 120.0° |
| C57 | C56 | C60 | 123.4° | 120.0° |
| C56 | C57 | H57 | 119.9° | 120.1° |
| C56 | C60 | O62 | 120.1° | 120.0° |
| C56 | C60 | O61 | 121.5° | 120.0° |
| O62 | C60 | O61 | 118.4° | 120.0° |
| C60 | O61 | HO61 | 109.5° | 117.0° |
| H9 | C9 | H9A | 109.4° | 109.4° |
| H9 | C9 | H9B | 109.4° | 109.4° |
| H9A | C9 | H9B | 109.5° | 109.4° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| H22 | C22 | H22B | 109.5° | 109.4° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.4° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| H31 | C31 | H31A | 113.9° | 109.5° |
| H43 | C43 | H43A | 116.0° | 109.5° |
| H49 | C49 | H49A | 109.4° | 109.5° |
| H49 | C49 | H49B | 109.4° | 109.5° |
| H49A | C49 | H49B | 109.5° | 109.5° |
| H50 | C50 | H50A | 109.4° | 109.5° |
| H50 | C50 | H50B | 109.5° | 109.4° |
| H50A | C50 | H50B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | N8 | C12 | 178.7° | 179.7° |
| O11 | C10 | N8 | C7 | 7.7° | 0.1° |
| O11 | C10 | C12 | C13 | 28.6° | 0.0° |
| O11 | C10 | C12 | C17 | 152.2° | 179.7° |
| O11 | C10 | N8 | HN8 | 172.3° | 180.0° |
| C10 | N8 | C7 | HN8 | 180.0° | 179.9° |
| C10 | N8 | C7 | C6 | 91.5° | 155.0° |
| C10 | N8 | C7 | C9 | 148.0° | 85.0° |
| N8 | C10 | C12 | C13 | 150.1° | 179.7° |
| N8 | C10 | C12 | C17 | 29.1° | 0.6° |
| C10 | N8 | C7 | H7 | 26.1° | 35.0° |
| C12 | C10 | N8 | C7 | 171.0° | 179.7° |
| C10 | C12 | C13 | C17 | 179.2° | 179.7° |
| C10 | C12 | C13 | C14 | 178.7° | 180.0° |
| C10 | C12 | C17 | C16 | 179.5° | 179.8° |
| C12 | C10 | N8 | HN8 | 9.0° | 0.4° |
| C10 | C12 | C13 | H13 | 1.3° | 0.0° |
| C10 | C12 | C17 | H17 | 0.5° | 0.0° |
| N8 | C7 | C6 | C9 | 121.4° | 120.0° |
| N8 | C7 | C6 | H7 | 116.6° | 120.0° |
| N8 | C7 | C9 | H7 | 116.9° | 120.0° |
| N8 | C7 | C6 | C5 | 61.4° | 139.9° |
| N8 | C7 | C6 | C1 | 122.2° | 39.7° |
| N8 | C7 | C9 | H9 | 142.7° | 180.0° |
| N8 | C7 | C9 | H9A | 22.7° | 60.0° |
| N8 | C7 | C9 | H9B | 97.3° | 60.0° |
| C6 | C7 | C9 | H7 | 118.0° | 119.9° |
| C7 | C6 | C5 | C1 | 176.4° | 179.6° |
| C7 | C6 | C5 | C4 | 177.1° | 180.0° |
| C7 | C6 | C1 | C2 | 177.1° | 179.8° |
| C6 | C7 | N8 | HN8 | 88.4° | 25.0° |
| C7 | C6 | C5 | H5 | 2.9° | 0.1° |
| C7 | C6 | C1 | H1 | 2.9° | 0.1° |
| C6 | C7 | C9 | H9 | 17.6° | 59.9° |
| C6 | C7 | C9 | H9A | 102.4° | 60.0° |
| C6 | C7 | C9 | H9B | 137.5° | 180.0° |
| C9 | C7 | C6 | C5 | 60.0° | 100.0° |
| C9 | C7 | C6 | C1 | 116.4° | 80.4° |
| C9 | C7 | N8 | HN8 | 32.0° | 95.0° |
| C7 | C9 | H9 | H9A | 120.0° | 120.0° |
| C7 | C9 | H9 | H9B | 120.0° | 120.1° |
| C7 | C9 | H9A | H9B | 120.0° | 120.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C6 | C1 | C2 | 0.6° | 0.6° |
| C5 | C6 | C7 | H7 | 178.0° | 19.9° |
| C6 | C5 | C4 | H4 | 179.8° | 179.9° |
| C5 | C6 | C1 | H1 | 179.4° | 179.7° |
| C1 | C6 | C5 | C4 | 0.7° | 0.3° |
| C6 | C1 | C2 | C3 | 0.0° | 0.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C7 | H7 | 5.6° | 159.7° |
| C1 | C6 | C5 | H5 | 179.3° | 179.7° |
| C6 | C1 | C2 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.4° | 0.1° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.2° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H3 | 179.5° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | N21 | 178.4° | 180.0° |
| C12 | C13 | C14 | C15 | 1.1° | 0.0° |
| C13 | C12 | C17 | C16 | 0.3° | 0.5° |
| C13 | C12 | C17 | H17 | 179.7° | 179.7° |
| C17 | C12 | C13 | C14 | 0.4° | 0.3° |
| C12 | C17 | C16 | C15 | 0.4° | 0.5° |
| C12 | C17 | C16 | H17 | 180.0° | 179.8° |
| C12 | C17 | C16 | C18 | 179.8° | 179.7° |
| C17 | C12 | C13 | H13 | 179.6° | 179.7° |
| C13 | C14 | N21 | C15 | 177.2° | 180.0° |
| C13 | C14 | N21 | C22 | 147.9° | 155.0° |
| C13 | C14 | N21 | S23 | 28.1° | 24.9° |
| C13 | C14 | C15 | C16 | 1.0° | 0.0° |
| C13 | C14 | C15 | H15 | 179.0° | 180.0° |
| C14 | N21 | C22 | S23 | 176.3° | 180.0° |
| C14 | N21 | S23 | O26 | 22.5° | 26.1° |
| C14 | N21 | S23 | C24 | 95.9° | 89.9° |
| C14 | N21 | S23 | O25 | 146.8° | 153.9° |
| N21 | C14 | C15 | C16 | 178.3° | 180.0° |
| N21 | C14 | C13 | H13 | 1.6° | 0.1° |
| C14 | N21 | C22 | H22 | 29.2° | 90.0° |
| C14 | N21 | C22 | H22A | 90.8° | 149.9° |
| C14 | N21 | C22 | H22B | 149.2° | 30.0° |
| N21 | C14 | C15 | H15 | 1.7° | 0.0° |
| C15 | C14 | N21 | C22 | 29.3° | 25.0° |
| C15 | C14 | N21 | S23 | 154.7° | 155.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.3° |
| C14 | C15 | C16 | C18 | 179.1° | 180.0° |
| C15 | C14 | C13 | H13 | 178.9° | 180.0° |
| C22 | N21 | S23 | O26 | 161.3° | 153.9° |
| C22 | N21 | S23 | C24 | 80.2° | 90.0° |
| C22 | N21 | S23 | O25 | 37.0° | 26.1° |
| N21 | C22 | H22 | H22A | 120.0° | 120.0° |
| N21 | C22 | H22 | H22B | 120.0° | 120.0° |
| N21 | C22 | H22A | H22B | 120.0° | 120.0° |
| N21 | S23 | O26 | C24 | 119.8° | 111.7° |
| N21 | S23 | O26 | O25 | 123.8° | 116.8° |
| N21 | S23 | C24 | O25 | 119.6° | 111.7° |
| S23 | N21 | C22 | H22 | 147.1° | 90.0° |
| S23 | N21 | C22 | H22A | 92.9° | 30.0° |
| S23 | N21 | C22 | H22B | 27.1° | 150.0° |
| N21 | S23 | C24 | H24 | 96.4° | 60.1° |
| N21 | S23 | C24 | H24A | 23.5° | 180.0° |
| N21 | S23 | C24 | H24B | 143.6° | 60.0° |
| O26 | S23 | C24 | O25 | 119.4° | 136.7° |
| O26 | S23 | C24 | H24 | 24.6° | 171.6° |
| O26 | S23 | C24 | H24A | 144.5° | 68.4° |
| O26 | S23 | C24 | H24B | 95.4° | 51.6° |
| S23 | C24 | H24 | H24A | 120.0° | 119.9° |
| S23 | C24 | H24 | H24B | 120.0° | 120.0° |
| S23 | C24 | H24A | H24B | 120.0° | 120.0° |
| O25 | S23 | C24 | H24 | 143.9° | 51.7° |
| O25 | S23 | C24 | H24A | 96.1° | 68.3° |
| O25 | S23 | C24 | H24B | 24.0° | 171.7° |
| C15 | C16 | C17 | C18 | 179.4° | 179.8° |
| C15 | C16 | C18 | O19 | 47.2° | 0.0° |
| C15 | C16 | C18 | N29 | 134.1° | 180.0° |
| C15 | C16 | C17 | H17 | 179.6° | 179.7° |
| C17 | C16 | C18 | O19 | 133.4° | 179.8° |
| C17 | C16 | C18 | N29 | 45.3° | 0.3° |
| C17 | C16 | C15 | H15 | 179.7° | 179.8° |
| C16 | C18 | O19 | N29 | 178.6° | 180.0° |
| C16 | C18 | N29 | C30 | 179.1° | 180.0° |
| C18 | C16 | C15 | H15 | 0.9° | 0.0° |
| C18 | C16 | C17 | H17 | 0.2° | 0.1° |
| C16 | C18 | N29 | HN29 | 1.0° | 0.0° |
| O19 | C18 | N29 | C30 | 0.4° | 0.0° |
| O19 | C18 | N29 | HN29 | 179.6° | 179.9° |
| C18 | N29 | C30 | HN29 | 180.0° | 180.0° |
| C18 | N29 | C30 | C31 | 132.2° | 85.0° |
| C18 | N29 | C30 | C41 | 106.4° | 155.0° |
| C18 | N29 | C30 | H30 | 13.2° | 35.1° |
| N29 | C30 | C31 | C41 | 118.9° | 120.0° |
| N29 | C30 | C31 | H30 | 121.5° | 120.0° |
| N29 | C30 | C41 | H30 | 121.5° | 119.9° |
| N29 | C30 | C31 | O32 | 14.0° | 65.8° |
| N29 | C30 | C41 | O42 | 140.3° | 175.1° |
| N29 | C30 | C41 | C43 | 96.4° | 64.9° |
| N29 | C30 | C31 | H31 | 106.0° | 174.2° |
| N29 | C30 | C31 | H31A | 131.5° | 54.3° |
| N29 | C30 | C41 | H41 | 20.2° | 55.1° |
| C31 | C30 | C41 | H30 | 118.9° | 120.0° |
| C30 | C31 | O32 | H31 | 120.0° | 120.0° |
| C30 | C31 | O32 | H31A | 117.5° | 120.0° |
| C30 | C31 | O32 | C33 | 75.3° | 179.9° |
| C31 | C30 | C41 | O42 | 20.7° | 55.0° |
| C31 | C30 | C41 | C43 | 144.0° | 175.1° |
| C31 | C30 | N29 | HN29 | 47.8° | 95.0° |
| C30 | C31 | H31 | H31A | 117.7° | 120.0° |
| C31 | C30 | C41 | H41 | 99.4° | 64.9° |
| C41 | C30 | C31 | O32 | 132.9° | 54.2° |
| C30 | C41 | O42 | C43 | 125.6° | 120.0° |
| C30 | C41 | O42 | H41 | 117.5° | 119.9° |
| C30 | C41 | C43 | H41 | 117.2° | 120.0° |
| C30 | C41 | C43 | C44 | 52.9° | 174.9° |
| C41 | C30 | N29 | HN29 | 73.6° | 25.0° |
| C41 | C30 | C31 | H31 | 12.9° | 65.8° |
| C41 | C30 | C31 | H31A | 109.6° | 174.3° |
| C30 | C41 | O42 | HO42 | 134.4° | 55.4° |
| C30 | C41 | C43 | H43 | 172.9° | 55.0° |
| C30 | C41 | C43 | H43A | 63.3° | 65.0° |
| C31 | O32 | C33 | C34 | 8.2° | 180.0° |
| C31 | O32 | C33 | C38 | 171.9° | 0.4° |
| O32 | C31 | C30 | H30 | 107.5° | 174.2° |
| O32 | C31 | H31 | H31A | 117.8° | 120.0° |
| O32 | C33 | C34 | C38 | 179.9° | 179.6° |
| O32 | C33 | C34 | C35 | 179.4° | 179.9° |
| O32 | C33 | C38 | C37 | 179.0° | 179.8° |
| C33 | O32 | C31 | H31 | 164.7° | 60.1° |
| C33 | O32 | C31 | H31A | 42.2° | 59.9° |
| O32 | C33 | C34 | H34 | 0.6° | 0.2° |
| O32 | C33 | C38 | H38 | 0.9° | 0.1° |
| C33 | C34 | C35 | H34 | 180.0° | 179.9° |
| C33 | C34 | C35 | F40 | 179.9° | 180.0° |
| C33 | C34 | C35 | C36 | 0.2° | 0.0° |
| C34 | C33 | C38 | C37 | 0.9° | 0.6° |
| C34 | C33 | C38 | H38 | 179.2° | 179.7° |
| C38 | C33 | C34 | C35 | 0.5° | 0.3° |
| C33 | C38 | C37 | C36 | 0.9° | 0.6° |
| C33 | C38 | C37 | F39 | 179.0° | 179.8° |
| C33 | C38 | C37 | H38 | 180.0° | 179.7° |
| C38 | C33 | C34 | H34 | 179.5° | 179.8° |
| C34 | C35 | F40 | C36 | 179.9° | 180.0° |
| C34 | C35 | C36 | C37 | 0.2° | 0.0° |
| C34 | C35 | C36 | H36 | 179.8° | 180.0° |
| F40 | C35 | C36 | C37 | 179.9° | 180.0° |
| F40 | C35 | C34 | H34 | 0.1° | 0.0° |
| F40 | C35 | C36 | H36 | 0.0° | 0.0° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | F39 | 179.4° | 180.0° |
| C35 | C36 | C37 | C38 | 0.5° | 0.3° |
| C36 | C35 | C34 | H34 | 179.8° | 180.0° |
| C36 | C37 | F39 | C38 | 179.9° | 179.7° |
| C36 | C37 | C38 | H38 | 179.1° | 179.7° |
| F39 | C37 | C36 | H36 | 0.6° | 0.1° |
| F39 | C37 | C38 | H38 | 0.9° | 0.0° |
| C38 | C37 | C36 | H36 | 179.5° | 179.8° |
| O42 | C41 | C43 | H41 | 120.0° | 120.0° |
| O42 | C41 | C43 | C44 | 69.9° | 65.0° |
| O42 | C41 | C30 | H30 | 98.2° | 65.0° |
| O42 | C41 | C43 | H43 | 50.1° | 175.1° |
| O42 | C41 | C43 | H43A | 173.9° | 55.0° |
| C41 | C43 | C44 | H43 | 120.0° | 119.9° |
| C41 | C43 | C44 | H43A | 116.2° | 120.0° |
| C41 | C43 | C44 | O45 | 92.3° | 0.0° |
| C41 | C43 | C44 | N46 | 90.7° | 180.0° |
| C43 | C41 | C30 | H30 | 25.1° | 55.1° |
| C43 | C41 | O42 | HO42 | 8.8° | 64.7° |
| C41 | C43 | H43 | H43A | 116.7° | 120.0° |
| C43 | C44 | O45 | N46 | 177.1° | 180.0° |
| C43 | C44 | N46 | C47 | 160.6° | 180.0° |
| C44 | C43 | C41 | H41 | 170.1° | 55.0° |
| C44 | C43 | H43 | H43A | 116.7° | 120.1° |
| C43 | C44 | N46 | HN46 | 19.4° | 0.1° |
| O45 | C44 | N46 | C47 | 16.3° | 0.0° |
| O45 | C44 | C43 | H43 | 147.7° | 119.9° |
| O45 | C44 | C43 | H43A | 23.9° | 120.0° |
| O45 | C44 | N46 | HN46 | 163.7° | 180.0° |
| C44 | N46 | C47 | HN46 | 180.0° | 180.0° |
| C44 | N46 | C47 | C48 | 177.8° | 85.0° |
| C44 | N46 | C47 | C51 | 57.8° | 155.1° |
| N46 | C44 | C43 | H43 | 29.3° | 60.1° |
| N46 | C44 | C43 | H43A | 153.0° | 60.0° |
| C44 | N46 | C47 | H47 | 64.7° | 35.0° |
| N46 | C47 | C48 | C51 | 126.7° | 120.0° |
| N46 | C47 | C48 | H47 | 109.4° | 120.0° |
| N46 | C47 | C51 | H47 | 110.0° | 120.0° |
| N46 | C47 | C48 | C49 | 119.4° | 65.1° |
| N46 | C47 | C48 | C50 | 8.3° | 55.0° |
| N46 | C47 | C51 | O52 | 53.5° | 24.8° |
| N46 | C47 | C51 | N53 | 130.1° | 155.1° |
| N46 | C47 | C48 | H48 | 121.6° | 175.0° |
| C48 | C47 | C51 | H47 | 119.6° | 120.0° |
| C47 | C48 | C49 | C50 | 128.5° | 120.1° |
| C47 | C48 | C49 | H48 | 118.0° | 119.9° |
| C47 | C48 | C50 | H48 | 117.1° | 120.0° |
| C48 | C47 | C51 | O52 | 76.9° | 95.1° |
| C48 | C47 | C51 | N53 | 99.5° | 84.9° |
| C48 | C47 | N46 | HN46 | 2.2° | 95.0° |
| C47 | C48 | C49 | H49 | 84.9° | 66.3° |
| C47 | C48 | C49 | H49A | 155.1° | 173.7° |
| C47 | C48 | C49 | H49B | 35.0° | 53.8° |
| C47 | C48 | C50 | H50 | 129.6° | 60.0° |
| C47 | C48 | C50 | H50A | 110.4° | 180.0° |
| C47 | C48 | C50 | H50B | 9.6° | 60.0° |
| C51 | C47 | C48 | C49 | 113.8° | 175.0° |
| C51 | C47 | C48 | C50 | 118.5° | 65.0° |
| C47 | C51 | O52 | N53 | 175.9° | 179.9° |
| C47 | C51 | N53 | C54 | 178.8° | 173.3° |
| C51 | C47 | N46 | HN46 | 122.2° | 25.0° |
| C51 | C47 | C48 | H48 | 5.2° | 55.1° |
| C47 | C51 | N53 | HN53 | 1.2° | 6.7° |
| C49 | C48 | C50 | H48 | 118.2° | 120.0° |
| C49 | C48 | C47 | H47 | 10.1° | 54.9° |
| C48 | C49 | H49 | H49A | 120.0° | 120.0° |
| C48 | C49 | H49 | H49B | 120.0° | 120.0° |
| C48 | C49 | H49A | H49B | 120.0° | 120.0° |
| C49 | C48 | C50 | H50 | 105.7° | 180.0° |
| C49 | C48 | C50 | H50A | 14.3° | 60.0° |
| C49 | C48 | C50 | H50B | 134.3° | 60.0° |
| C50 | C48 | C47 | H47 | 117.7° | 174.9° |
| C50 | C48 | C49 | H49 | 43.6° | 53.8° |
| C50 | C48 | C49 | H49A | 76.4° | 66.2° |
| C50 | C48 | C49 | H49B | 163.5° | 173.8° |
| C48 | C50 | H50 | H50A | 120.0° | 120.1° |
| C48 | C50 | H50 | H50B | 120.0° | 120.0° |
| C48 | C50 | H50A | H50B | 120.0° | 120.0° |
| O52 | C51 | N53 | C54 | 2.6° | 6.6° |
| O52 | C51 | C47 | H47 | 163.5° | 144.8° |
| O52 | C51 | N53 | HN53 | 177.4° | 173.3° |
| C51 | N53 | C54 | HN53 | 180.0° | 180.0° |
| C51 | N53 | C54 | C59 | 106.8° | 148.3° |
| C51 | N53 | C54 | C55 | 76.8° | 31.4° |
| N53 | C51 | C47 | H47 | 20.1° | 35.1° |
| N53 | C54 | C59 | C55 | 176.4° | 179.7° |
| N53 | C54 | C59 | C58 | 178.0° | 180.0° |
| N53 | C54 | C55 | C56 | 178.4° | 179.9° |
| N53 | C54 | C59 | H59 | 2.0° | 0.0° |
| N53 | C54 | C55 | H55 | 1.6° | 0.0° |
| C54 | C59 | C58 | H59 | 180.0° | 180.0° |
| C54 | C59 | C58 | C63 | 179.6° | 180.0° |
| C54 | C59 | C58 | C57 | 0.7° | 0.0° |
| C59 | C54 | C55 | C56 | 2.1° | 0.2° |
| C59 | C54 | N53 | HN53 | 73.2° | 31.7° |
| C59 | C54 | C55 | H55 | 177.9° | 179.7° |
| C55 | C54 | C59 | C58 | 1.7° | 0.3° |
| C54 | C55 | C56 | H55 | 180.0° | 179.9° |
| C54 | C55 | C56 | C57 | 1.5° | 0.1° |
| C54 | C55 | C56 | C60 | 179.4° | 180.0° |
| C55 | C54 | N53 | HN53 | 103.2° | 148.6° |
| C55 | C54 | C59 | H59 | 178.3° | 179.7° |
| C59 | C58 | C63 | C57 | 179.7° | 179.9° |
| C59 | C58 | C63 | O64 | 106.4° | 0.0° |
| C59 | C58 | C63 | O65 | 71.9° | 180.0° |
| C59 | C58 | C57 | C56 | 0.1° | 0.2° |
| C59 | C58 | C57 | H57 | 179.9° | 180.0° |
| C58 | C63 | O64 | O65 | 178.2° | 180.0° |
| C63 | C58 | C57 | C56 | 179.8° | 179.7° |
| C63 | C58 | C59 | H59 | 0.4° | 0.0° |
| C58 | C63 | O65 | HO65 | 178.2° | 180.0° |
| C63 | C58 | C57 | H57 | 0.2° | 0.1° |
| C57 | C58 | C63 | O64 | 73.9° | 179.9° |
| C57 | C58 | C63 | O65 | 107.8° | 0.0° |
| C58 | C57 | C56 | C55 | 0.5° | 0.3° |
| C58 | C57 | C56 | H57 | 180.0° | 179.8° |
| C58 | C57 | C56 | C60 | 179.5° | 179.8° |
| C57 | C58 | C59 | H59 | 179.3° | 180.0° |
| O64 | C63 | O65 | HO65 | 0.0° | 0.0° |
| C55 | C56 | C57 | C60 | 179.0° | 180.0° |
| C55 | C56 | C60 | O62 | 144.7° | 0.0° |
| C55 | C56 | C60 | O61 | 33.5° | 180.0° |
| C55 | C56 | C57 | H57 | 179.5° | 179.9° |
| C57 | C56 | C60 | O62 | 34.3° | 180.0° |
| C57 | C56 | C60 | O61 | 147.5° | 0.0° |
| C57 | C56 | C55 | H55 | 178.5° | 180.0° |
| C56 | C60 | O62 | O61 | 178.3° | 180.0° |
| C60 | C56 | C55 | H55 | 0.6° | 0.1° |
| C60 | C56 | C57 | H57 | 0.5° | 0.0° |
| C56 | C60 | O61 | HO61 | 178.3° | 180.0° |
| O62 | C60 | O61 | HO61 | 0.0° | 0.0° |
| HN8 | N8 | C7 | H7 | 153.9° | 145.0° |
| H7 | C7 | C9 | H9 | 100.4° | 60.0° |
| H7 | C7 | C9 | H9A | 139.6° | 180.0° |
| H7 | C7 | C9 | H9B | 19.6° | 60.0° |
| H5 | C5 | C4 | H4 | 0.2° | 0.0° |
| H4 | C4 | C3 | H3 | 0.4° | 0.0° |
| H3 | C3 | C2 | H2 | 0.5° | 0.0° |
| H2 | C2 | C1 | H1 | 0.0° | 0.0° |
| H9 | C9 | H9A | H9B | 120.0° | 119.9° |
| H22 | C22 | H22A | H22B | 120.0° | 120.0° |
| H24 | C24 | H24A | H24B | 120.0° | 120.1° |
| HN29 | N29 | C30 | H30 | 166.8° | 144.9° |
| H30 | C30 | C31 | H31 | 132.5° | 54.2° |
| H30 | C30 | C31 | H31A | 10.0° | 65.8° |
| H30 | C30 | C41 | H41 | 141.7° | 175.1° |
| H41 | C41 | O42 | HO42 | 108.1° | 175.3° |
| H41 | C41 | C43 | H43 | 69.9° | 65.0° |
| H41 | C41 | C43 | H43A | 53.8° | 175.0° |
| HN46 | N46 | C47 | H47 | 115.3° | 145.1° |
| H47 | C47 | C48 | H48 | 129.0° | 65.0° |
| H48 | C48 | C49 | H49 | 157.1° | 173.8° |
| H48 | C48 | C49 | H49A | 37.1° | 53.8° |
| H48 | C48 | C49 | H49B | 83.0° | 66.2° |
| H48 | C48 | C50 | H50 | 12.6° | 60.0° |
| H48 | C48 | C50 | H50A | 132.5° | 60.0° |
| H48 | C48 | C50 | H50B | 107.4° | 180.0° |
| H49 | C49 | H49A | H49B | 120.0° | 120.0° |
| H50 | C50 | H50A | H50B | 120.0° | 119.9° |
