A1H62
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.35Å | 1.34Å | |
| C2 | O3 | doub | 1.22Å | 1.22Å | |
| C2 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | S8 | sing | 1.75Å | 1.76Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.52Å | Aromatic |
| C6 | C14 | doub | 1.42Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | S8 | sing | 1.76Å | 1.77Å | Aromatic |
| C7 | N9 | doub | 1.34Å | 1.35Å | Aromatic |
| N9 | C10 | sing | 1.31Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.43Å | 1.44Å | |
| C11 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C12 | N13 | trip | 1.14Å | 1.16Å | |
| C14 | N15 | sing | 1.38Å | 1.37Å | |
| N15 | C20 | sing | 1.47Å | 1.47Å | |
| N15 | C16 | sing | 1.47Å | 1.46Å | |
| C16 | C17 | sing | 1.54Å | 1.55Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C18 | N23 | sing | 1.34Å | 1.30Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.33Å | Aromatic |
| C19 | C20 | sing | 1.50Å | 1.50Å | |
| C19 | C21 | sing | 1.40Å | 1.47Å | Aromatic |
| C21 | N22 | doub | 1.32Å | 1.27Å | Aromatic |
| C21 | C24 | sing | 1.48Å | 1.47Å | |
| N22 | N23 | sing | 1.29Å | 1.35Å | Aromatic |
| C24 | O25 | doub | 1.22Å | 1.22Å | |
| C24 | N26 | sing | 1.35Å | 1.35Å | |
| N26 | C27 | sing | 1.46Å | 1.46Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| C27 | C43 | sing | 1.51Å | 1.53Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C29 | O30 | doub | 1.21Å | 1.22Å | |
| C29 | N31 | sing | 1.35Å | 1.35Å | |
| N31 | C32 | sing | 1.47Å | 1.46Å | |
| C32 | C33 | sing | 1.53Å | 1.55Å | |
| C33 | O34 | sing | 1.43Å | 1.45Å | |
| O34 | C35 | sing | 1.43Å | 1.44Å | |
| C35 | C36 | sing | 1.53Å | 1.55Å | |
| C36 | N37 | sing | 1.47Å | 1.48Å | |
| N37 | C42 | sing | 1.47Å | 1.48Å | |
| N37 | C38 | sing | 1.47Å | 1.48Å | |
| C38 | C39 | sing | 1.53Å | 1.55Å | |
| C39 | O40 | sing | 1.43Å | 1.44Å | |
| O40 | C41 | sing | 1.43Å | 1.43Å | |
| C41 | C42 | sing | 1.53Å | 1.54Å | |
| C43 | C49 | doub | 1.38Å | 1.40Å | Aromatic |
| C43 | C44 | sing | 1.38Å | 1.40Å | Aromatic |
| C44 | C45 | doub | 1.38Å | 1.39Å | Aromatic |
| C45 | C46 | sing | 1.38Å | 1.40Å | Aromatic |
| C46 | C47 | doub | 1.38Å | 1.40Å | Aromatic |
| C47 | BR48 | sing | 1.89Å | 1.86Å | |
| C47 | C49 | sing | 1.38Å | 1.40Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C41 | H2 | sing | 1.09Å | 1.10Å | |
| C41 | H3 | sing | 1.09Å | 1.10Å | |
| C42 | H4 | sing | 1.09Å | 1.10Å | |
| C42 | H5 | sing | 1.09Å | 1.10Å | |
| C44 | H6 | sing | 1.08Å | 1.08Å | |
| C45 | H7 | sing | 1.08Å | 1.08Å | |
| C46 | H8 | sing | 1.08Å | 1.08Å | |
| C49 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C10 | H20 | sing | 1.08Å | 1.08Å | |
| N23 | H21 | sing | 0.97Å | 1.00Å | |
| N26 | H22 | sing | 0.97Å | 1.00Å | |
| N31 | H23 | sing | 0.97Å | 1.00Å | |
| C32 | H24 | sing | 1.09Å | 1.10Å | |
| C32 | H25 | sing | 1.09Å | 1.10Å | |
| C33 | H26 | sing | 1.09Å | 1.10Å | |
| C33 | H27 | sing | 1.09Å | 1.10Å | |
| C35 | H28 | sing | 1.09Å | 1.10Å | |
| C35 | H29 | sing | 1.09Å | 1.10Å | |
| C36 | H30 | sing | 1.09Å | 1.10Å | |
| C36 | H31 | sing | 1.09Å | 1.10Å | |
| C38 | H33 | sing | 1.09Å | 1.10Å | |
| C38 | H34 | sing | 1.09Å | 1.10Å | |
| C39 | H35 | sing | 1.09Å | 1.10Å | |
| C39 | H36 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 120.4° | 120.0° |
| O1 | C2 | C4 | 120.2° | 120.0° |
| C2 | O1 | H1 | 109.5° | 117.0° |
| O3 | C2 | C4 | 119.4° | 120.0° |
| C2 | C4 | S8 | 120.1° | 124.7° |
| C2 | C4 | C5 | 125.2° | 124.7° |
| S8 | C4 | C5 | 114.7° | 110.6° |
| C4 | S8 | C7 | 89.1° | 91.7° |
| C4 | C5 | C6 | 113.1° | 115.5° |
| C4 | C5 | H19 | 123.4° | 122.2° |
| C5 | C6 | C14 | 131.1° | 128.9° |
| C5 | C6 | C7 | 107.7° | 112.8° |
| C6 | C5 | H19 | 123.4° | 122.3° |
| C14 | C6 | C7 | 121.3° | 118.2° |
| C6 | C14 | C11 | 115.6° | 118.5° |
| C6 | C14 | N15 | 120.0° | 120.8° |
| C6 | C7 | S8 | 115.3° | 109.3° |
| C6 | C7 | N9 | 121.0° | 120.6° |
| S8 | C7 | N9 | 123.6° | 130.1° |
| C7 | N9 | C10 | 120.1° | 122.7° |
| N9 | C10 | C11 | 121.6° | 121.0° |
| N9 | C10 | H20 | 119.2° | 119.5° |
| C10 | C11 | C12 | 114.7° | 120.4° |
| C10 | C11 | C14 | 120.4° | 119.0° |
| C11 | C10 | H20 | 119.2° | 119.6° |
| C12 | C11 | C14 | 124.8° | 120.5° |
| C11 | C12 | N13 | 177.9° | 179.9° |
| C11 | C14 | N15 | 124.4° | 120.8° |
| C14 | N15 | C20 | 121.1° | 111.0° |
| C14 | N15 | C16 | 122.8° | 111.0° |
| C20 | N15 | C16 | 116.1° | 111.5° |
| N15 | C20 | C19 | 109.5° | 108.2° |
| N15 | C20 | H14 | 109.5° | 109.7° |
| N15 | C20 | H15 | 109.5° | 109.7° |
| N15 | C16 | C17 | 109.1° | 109.8° |
| N15 | C16 | H10 | 109.6° | 109.4° |
| N15 | C16 | H11 | 109.6° | 109.4° |
| C16 | C17 | C18 | 109.0° | 107.8° |
| C17 | C16 | H10 | 109.6° | 109.4° |
| C17 | C16 | H11 | 109.5° | 109.4° |
| C16 | C17 | H12 | 109.6° | 109.8° |
| C16 | C17 | H13 | 109.6° | 109.8° |
| C17 | C18 | N23 | 127.7° | 129.8° |
| C17 | C18 | C19 | 123.4° | 123.0° |
| C18 | C17 | H12 | 109.6° | 109.9° |
| C18 | C17 | H13 | 109.6° | 109.8° |
| N23 | C18 | C19 | 108.9° | 107.3° |
| C18 | N23 | N22 | 109.6° | 110.0° |
| C18 | N23 | H21 | 125.2° | 125.0° |
| C18 | C19 | C20 | 124.3° | 123.9° |
| C18 | C19 | C21 | 105.5° | 106.0° |
| C20 | C19 | C21 | 130.2° | 130.1° |
| C19 | C20 | H14 | 109.5° | 109.7° |
| C19 | C20 | H15 | 109.4° | 109.7° |
| C19 | C21 | N22 | 105.7° | 106.6° |
| C19 | C21 | C24 | 129.1° | 126.7° |
| N22 | C21 | C24 | 125.2° | 126.6° |
| C21 | N22 | N23 | 110.4° | 110.1° |
| C21 | C24 | O25 | 118.1° | 120.0° |
| C21 | C24 | N26 | 120.1° | 120.1° |
| N22 | N23 | H21 | 125.2° | 125.0° |
| O25 | C24 | N26 | 121.8° | 120.0° |
| C24 | N26 | C27 | 118.8° | 120.0° |
| C24 | N26 | H22 | 120.6° | 120.0° |
| N26 | C27 | C28 | 112.7° | 109.5° |
| N26 | C27 | C43 | 109.6° | 109.5° |
| N26 | C27 | H16 | 110.0° | 109.5° |
| C27 | N26 | H22 | 120.6° | 120.0° |
| C28 | C27 | C43 | 106.4° | 109.5° |
| C27 | C28 | C29 | 113.1° | 109.5° |
| C28 | C27 | H16 | 108.9° | 109.5° |
| C27 | C28 | H17 | 108.6° | 109.5° |
| C27 | C28 | H18 | 108.5° | 109.5° |
| C27 | C43 | C49 | 120.1° | 120.1° |
| C27 | C43 | C44 | 120.0° | 119.9° |
| C43 | C27 | H16 | 109.1° | 109.4° |
| C28 | C29 | O30 | 120.0° | 120.0° |
| C28 | C29 | N31 | 116.9° | 120.0° |
| C29 | C28 | H17 | 108.5° | 109.4° |
| C29 | C28 | H18 | 108.5° | 109.5° |
| O30 | C29 | N31 | 123.1° | 120.0° |
| C29 | N31 | C32 | 120.2° | 119.9° |
| C29 | N31 | H23 | 119.9° | 120.0° |
| N31 | C32 | C33 | 109.2° | 109.4° |
| C32 | N31 | H23 | 119.9° | 120.1° |
| N31 | C32 | H24 | 109.5° | 109.5° |
| N31 | C32 | H25 | 109.6° | 109.5° |
| C32 | C33 | O34 | 106.4° | 109.5° |
| C33 | C32 | H24 | 109.6° | 109.5° |
| C33 | C32 | H25 | 109.5° | 109.5° |
| C32 | C33 | H26 | 110.3° | 109.4° |
| C32 | C33 | H27 | 110.3° | 109.5° |
| C33 | O34 | C35 | 113.8° | 114.0° |
| O34 | C33 | H26 | 110.2° | 109.4° |
| O34 | C33 | H27 | 110.2° | 109.5° |
| O34 | C35 | C36 | 105.1° | 109.5° |
| O34 | C35 | H28 | 110.6° | 109.5° |
| O34 | C35 | H29 | 110.6° | 109.4° |
| C35 | C36 | N37 | 110.4° | 109.5° |
| C36 | C35 | H28 | 110.5° | 109.5° |
| C36 | C35 | H29 | 110.6° | 109.5° |
| C35 | C36 | H30 | 109.3° | 109.5° |
| C35 | C36 | H31 | 109.2° | 109.5° |
| C36 | N37 | C42 | 114.3° | 111.0° |
| C36 | N37 | C38 | 117.7° | 111.0° |
| N37 | C36 | H30 | 109.2° | 109.5° |
| N37 | C36 | H31 | 109.2° | 109.5° |
| C42 | N37 | C38 | 110.5° | 110.8° |
| N37 | C42 | C41 | 106.8° | 109.3° |
| N37 | C42 | H4 | 110.1° | 109.5° |
| N37 | C42 | H5 | 110.1° | 109.6° |
| N37 | C38 | C39 | 108.7° | 109.3° |
| N37 | C38 | H33 | 109.6° | 109.5° |
| N37 | C38 | H34 | 109.7° | 109.5° |
| C38 | C39 | O40 | 112.2° | 109.2° |
| C39 | C38 | H33 | 109.7° | 109.5° |
| C39 | C38 | H34 | 109.7° | 109.5° |
| C38 | C39 | H35 | 108.8° | 109.5° |
| C38 | C39 | H36 | 108.8° | 109.5° |
| C39 | O40 | C41 | 114.6° | 113.8° |
| O40 | C39 | H35 | 108.8° | 109.5° |
| O40 | C39 | H36 | 108.8° | 109.5° |
| O40 | C41 | C42 | 107.4° | 109.2° |
| O40 | C41 | H2 | 110.0° | 109.5° |
| O40 | C41 | H3 | 110.0° | 109.5° |
| C42 | C41 | H2 | 110.0° | 109.5° |
| C42 | C41 | H3 | 110.0° | 109.5° |
| C41 | C42 | H4 | 110.1° | 109.5° |
| C41 | C42 | H5 | 110.1° | 109.5° |
| C49 | C43 | C44 | 119.8° | 120.0° |
| C43 | C49 | C47 | 120.1° | 120.0° |
| C43 | C49 | H9 | 120.0° | 120.0° |
| C43 | C44 | C45 | 120.3° | 120.0° |
| C43 | C44 | H6 | 119.9° | 120.0° |
| C44 | C45 | C46 | 119.8° | 120.0° |
| C45 | C44 | H6 | 119.8° | 120.0° |
| C44 | C45 | H7 | 120.1° | 120.0° |
| C45 | C46 | C47 | 120.3° | 120.0° |
| C46 | C45 | H7 | 120.1° | 120.0° |
| C45 | C46 | H8 | 119.9° | 120.0° |
| C46 | C47 | BR48 | 120.1° | 120.0° |
| C46 | C47 | C49 | 119.8° | 120.0° |
| C47 | C46 | H8 | 119.9° | 120.0° |
| BR48 | C47 | C49 | 120.1° | 120.0° |
| C47 | C49 | H9 | 120.0° | 120.0° |
| H2 | C41 | H3 | 109.5° | 109.6° |
| H4 | C42 | H5 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.4° |
| H12 | C17 | H13 | 109.5° | 109.8° |
| H14 | C20 | H15 | 109.5° | 109.7° |
| H17 | C28 | H18 | 109.5° | 109.5° |
| H24 | C32 | H25 | 109.4° | 109.5° |
| H26 | C33 | H27 | 109.5° | 109.5° |
| H28 | C35 | H29 | 109.5° | 109.5° |
| H30 | C36 | H31 | 109.5° | 109.4° |
| H33 | C38 | H34 | 109.5° | 109.5° |
| H35 | C39 | H36 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 179.2° | 179.7° |
| O1 | C2 | C4 | S8 | 179.2° | 0.3° |
| O1 | C2 | C4 | C5 | 0.8° | 179.8° |
| O3 | C2 | C4 | S8 | 0.0° | 180.0° |
| O3 | C2 | C4 | C5 | 180.0° | 0.0° |
| O3 | C2 | O1 | H1 | 0.0° | 0.0° |
| C2 | C4 | S8 | C5 | 180.0° | 180.0° |
| C2 | C4 | C5 | C6 | 179.4° | 180.0° |
| C2 | C4 | S8 | C7 | 178.8° | 180.0° |
| C4 | C2 | O1 | H1 | 179.2° | 179.7° |
| C2 | C4 | C5 | H19 | 0.6° | 0.0° |
| S8 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | S8 | C7 | C6 | 1.6° | 0.0° |
| C4 | S8 | C7 | N9 | 179.1° | 180.0° |
| S8 | C4 | C5 | H19 | 179.5° | 180.0° |
| C4 | C5 | C6 | H19 | 180.0° | 180.0° |
| C4 | C5 | C6 | C14 | 178.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C5 | C4 | S8 | C7 | 1.2° | 0.0° |
| C5 | C6 | C14 | C7 | 179.5° | 180.0° |
| C5 | C6 | C7 | S8 | 1.5° | 0.0° |
| C5 | C6 | C7 | N9 | 179.1° | 180.0° |
| C5 | C6 | C14 | C11 | 179.7° | 180.0° |
| C5 | C6 | C14 | N15 | 0.8° | 0.0° |
| C14 | C6 | C7 | S8 | 178.1° | 180.0° |
| C14 | C6 | C7 | N9 | 0.4° | 0.0° |
| C6 | C14 | C11 | C10 | 1.3° | 0.3° |
| C6 | C14 | C11 | C12 | 177.6° | 180.0° |
| C6 | C14 | C11 | N15 | 178.8° | 180.0° |
| C6 | C14 | N15 | C20 | 35.1° | 63.8° |
| C6 | C14 | N15 | C16 | 143.6° | 60.8° |
| C14 | C6 | C5 | H19 | 1.1° | 0.0° |
| C6 | C7 | S8 | N9 | 177.6° | 180.0° |
| C6 | C7 | N9 | C10 | 0.1° | 0.3° |
| C7 | C6 | C14 | C11 | 0.2° | 0.0° |
| C7 | C6 | C14 | N15 | 178.6° | 180.0° |
| C7 | C6 | C5 | H19 | 179.4° | 180.0° |
| S8 | C7 | N9 | C10 | 177.5° | 179.7° |
| C7 | N9 | C10 | C11 | 1.0° | 0.5° |
| C7 | N9 | C10 | H20 | 179.0° | 180.0° |
| N9 | C10 | C11 | H20 | 180.0° | 179.5° |
| N9 | C10 | C11 | C12 | 178.4° | 179.7° |
| N9 | C10 | C11 | C14 | 1.7° | 0.6° |
| C10 | C11 | C12 | C14 | 176.5° | 179.7° |
| C10 | C11 | C12 | N13 | 36.5° | 164.0° |
| C10 | C11 | C14 | N15 | 177.5° | 179.7° |
| C12 | C11 | C14 | N15 | 1.2° | 0.0° |
| C12 | C11 | C10 | H20 | 1.6° | 0.3° |
| C14 | C11 | C12 | N13 | 140.1° | 16.3° |
| C11 | C14 | N15 | C20 | 143.7° | 116.2° |
| C11 | C14 | N15 | C16 | 37.7° | 119.2° |
| C14 | C11 | C10 | H20 | 178.3° | 180.0° |
| C14 | N15 | C20 | C16 | 178.8° | 124.3° |
| C14 | N15 | C16 | C17 | 117.7° | 164.4° |
| C14 | N15 | C20 | C19 | 138.9° | 175.2° |
| C14 | N15 | C16 | H10 | 122.4° | 44.3° |
| C14 | N15 | C16 | H11 | 2.3° | 75.6° |
| C14 | N15 | C20 | H14 | 18.9° | 55.5° |
| C14 | N15 | C20 | H15 | 101.1° | 65.1° |
| C20 | N15 | C16 | C17 | 63.6° | 71.3° |
| N15 | C20 | C19 | C18 | 9.4° | 16.1° |
| N15 | C20 | C19 | H14 | 120.0° | 119.7° |
| N15 | C20 | C19 | H15 | 120.0° | 119.7° |
| N15 | C20 | C19 | C21 | 169.6° | 163.8° |
| C20 | N15 | C16 | H10 | 56.4° | 168.6° |
| C20 | N15 | C16 | H11 | 176.5° | 48.8° |
| N15 | C20 | H14 | H15 | 120.0° | 120.6° |
| N15 | C16 | C17 | H10 | 120.0° | 120.1° |
| N15 | C16 | C17 | H11 | 120.0° | 120.0° |
| N15 | C16 | C17 | C18 | 47.8° | 49.2° |
| C16 | N15 | C20 | C19 | 42.3° | 50.9° |
| N15 | C16 | H10 | H11 | 120.2° | 119.8° |
| N15 | C16 | C17 | H12 | 167.7° | 168.8° |
| N15 | C16 | C17 | H13 | 72.1° | 70.3° |
| C16 | N15 | C20 | H14 | 162.3° | 68.8° |
| C16 | N15 | C20 | H15 | 77.7° | 170.6° |
| C16 | C17 | C18 | H12 | 119.9° | 119.6° |
| C16 | C17 | C18 | H13 | 119.9° | 119.5° |
| C16 | C17 | C18 | N23 | 161.3° | 164.0° |
| C16 | C17 | C18 | C19 | 19.2° | 15.9° |
| C17 | C16 | H10 | H11 | 120.1° | 119.9° |
| C16 | C17 | H12 | H13 | 120.2° | 120.8° |
| C17 | C18 | N23 | C19 | 179.6° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.3° |
| C17 | C18 | C19 | C21 | 179.5° | 179.8° |
| C17 | C18 | N23 | N22 | 179.4° | 179.8° |
| C18 | C17 | C16 | H10 | 72.1° | 169.3° |
| C18 | C17 | C16 | H11 | 167.8° | 70.8° |
| C18 | C17 | H12 | H13 | 120.3° | 120.9° |
| C17 | C18 | N23 | H21 | 0.6° | 0.3° |
| N23 | C18 | C19 | C20 | 179.4° | 179.8° |
| N23 | C18 | C19 | C21 | 0.2° | 0.1° |
| C18 | N23 | N22 | C21 | 0.1° | 0.0° |
| C18 | N23 | N22 | H21 | 180.0° | 179.9° |
| N23 | C18 | C17 | H12 | 41.4° | 44.4° |
| N23 | C18 | C17 | H13 | 78.8° | 76.5° |
| C18 | C19 | C20 | C21 | 179.0° | 179.9° |
| C18 | C19 | C21 | N22 | 0.1° | 0.1° |
| C18 | C19 | C21 | C24 | 179.0° | 179.9° |
| C19 | C18 | N23 | N22 | 0.2° | 0.1° |
| C19 | C18 | C17 | H12 | 139.1° | 135.4° |
| C19 | C18 | C17 | H13 | 100.7° | 103.7° |
| C18 | C19 | C20 | H14 | 129.5° | 103.6° |
| C18 | C19 | C20 | H15 | 110.6° | 135.8° |
| C19 | C18 | N23 | H21 | 179.8° | 179.8° |
| C20 | C19 | C21 | N22 | 179.3° | 179.8° |
| C20 | C19 | C21 | C24 | 1.8° | 0.2° |
| C19 | C20 | H14 | H15 | 119.9° | 120.6° |
| C19 | C21 | N22 | C24 | 179.0° | 180.0° |
| C19 | C21 | N22 | N23 | 0.0° | 0.1° |
| C19 | C21 | C24 | O25 | 16.8° | 0.0° |
| C19 | C21 | C24 | N26 | 163.5° | 180.0° |
| C21 | C19 | C20 | H14 | 49.6° | 76.6° |
| C21 | C19 | C20 | H15 | 70.4° | 44.1° |
| N22 | C21 | C24 | O25 | 161.9° | 180.0° |
| N22 | C21 | C24 | N26 | 17.8° | 0.0° |
| C21 | N22 | N23 | H21 | 179.9° | 179.9° |
| C24 | C21 | N22 | N23 | 179.0° | 179.9° |
| C21 | C24 | O25 | N26 | 179.7° | 180.0° |
| C21 | C24 | N26 | C27 | 178.9° | 180.0° |
| C21 | C24 | N26 | H22 | 1.1° | 0.0° |
| O25 | C24 | N26 | C27 | 1.4° | 0.0° |
| O25 | C24 | N26 | H22 | 178.6° | 180.0° |
| C24 | N26 | C27 | H22 | 180.0° | 180.0° |
| C24 | N26 | C27 | C28 | 150.5° | 155.0° |
| C24 | N26 | C27 | C43 | 91.1° | 85.0° |
| C24 | N26 | C27 | H16 | 28.8° | 34.9° |
| N26 | C27 | C28 | C43 | 120.2° | 120.0° |
| N26 | C27 | C28 | H16 | 122.4° | 120.0° |
| N26 | C27 | C43 | H16 | 120.5° | 120.0° |
| N26 | C27 | C28 | C29 | 65.6° | 65.0° |
| N26 | C27 | C43 | C49 | 51.2° | 140.0° |
| N26 | C27 | C43 | C44 | 130.8° | 39.7° |
| N26 | C27 | C28 | H17 | 55.0° | 55.0° |
| N26 | C27 | C28 | H18 | 173.9° | 175.0° |
| C28 | C27 | C43 | H16 | 117.3° | 120.0° |
| C27 | C28 | C29 | H17 | 120.6° | 120.0° |
| C27 | C28 | C29 | H18 | 120.5° | 120.0° |
| C27 | C28 | C29 | O30 | 84.6° | 0.0° |
| C27 | C28 | C29 | N31 | 95.1° | 180.0° |
| C28 | C27 | C43 | C49 | 71.0° | 100.0° |
| C28 | C27 | C43 | C44 | 107.1° | 80.3° |
| C27 | C28 | H17 | H18 | 118.3° | 120.0° |
| C28 | C27 | N26 | H22 | 29.4° | 25.0° |
| C43 | C27 | C28 | C29 | 174.2° | 175.0° |
| C27 | C43 | C49 | C44 | 178.0° | 179.7° |
| C27 | C43 | C44 | C45 | 179.6° | 179.7° |
| C27 | C43 | C49 | C47 | 179.0° | 179.8° |
| C27 | C43 | C44 | H6 | 0.4° | 0.3° |
| C27 | C43 | C49 | H9 | 1.0° | 0.3° |
| C43 | C27 | C28 | H17 | 65.2° | 65.1° |
| C43 | C27 | C28 | H18 | 53.7° | 55.0° |
| C43 | C27 | N26 | H22 | 88.9° | 95.0° |
| C28 | C29 | O30 | N31 | 179.7° | 180.0° |
| C28 | C29 | N31 | C32 | 179.5° | 180.0° |
| C29 | C28 | C27 | H16 | 56.8° | 55.1° |
| C29 | C28 | H17 | H18 | 118.3° | 120.0° |
| C28 | C29 | N31 | H23 | 0.5° | 0.0° |
| O30 | C29 | N31 | C32 | 0.7° | 0.0° |
| O30 | C29 | C28 | H17 | 35.9° | 120.0° |
| O30 | C29 | C28 | H18 | 154.8° | 120.0° |
| O30 | C29 | N31 | H23 | 179.3° | 180.0° |
| C29 | N31 | C32 | H23 | 180.0° | 180.0° |
| C29 | N31 | C32 | C33 | 117.9° | 180.0° |
| N31 | C29 | C28 | H17 | 144.3° | 60.0° |
| N31 | C29 | C28 | H18 | 25.4° | 60.0° |
| C29 | N31 | C32 | H24 | 122.1° | 60.0° |
| C29 | N31 | C32 | H25 | 2.0° | 60.0° |
| N31 | C32 | C33 | H24 | 120.0° | 120.0° |
| N31 | C32 | C33 | H25 | 120.0° | 120.0° |
| N31 | C32 | C33 | O34 | 38.9° | 65.0° |
| N31 | C32 | H24 | H25 | 120.1° | 120.0° |
| N31 | C32 | C33 | H26 | 158.4° | 175.0° |
| N31 | C32 | C33 | H27 | 80.6° | 55.0° |
| C32 | C33 | O34 | H26 | 119.5° | 119.9° |
| C32 | C33 | O34 | H27 | 119.5° | 120.0° |
| C32 | C33 | O34 | C35 | 172.6° | 180.0° |
| C33 | C32 | N31 | H23 | 62.1° | 0.0° |
| C33 | C32 | H24 | H25 | 120.1° | 120.0° |
| C32 | C33 | H26 | H27 | 121.5° | 120.0° |
| C33 | O34 | C35 | C36 | 57.1° | 180.0° |
| O34 | C33 | C32 | H24 | 81.1° | 54.9° |
| O34 | C33 | C32 | H25 | 158.9° | 175.0° |
| O34 | C33 | H26 | H27 | 121.4° | 120.0° |
| C33 | O34 | C35 | H28 | 176.3° | 60.0° |
| C33 | O34 | C35 | H29 | 62.3° | 60.0° |
| O34 | C35 | C36 | H28 | 119.3° | 120.0° |
| O34 | C35 | C36 | H29 | 119.3° | 120.0° |
| O34 | C35 | C36 | N37 | 82.7° | 64.9° |
| C35 | O34 | C33 | H26 | 67.9° | 60.1° |
| C35 | O34 | C33 | H27 | 53.1° | 60.0° |
| O34 | C35 | H28 | H29 | 122.1° | 120.0° |
| O34 | C35 | C36 | H30 | 157.2° | 175.0° |
| O34 | C35 | C36 | H31 | 37.4° | 55.1° |
| C35 | C36 | N37 | H30 | 120.2° | 120.1° |
| C35 | C36 | N37 | H31 | 120.1° | 120.0° |
| C35 | C36 | N37 | C42 | 134.8° | 75.7° |
| C35 | C36 | N37 | C38 | 93.0° | 160.6° |
| C36 | C35 | H28 | H29 | 122.0° | 120.0° |
| C35 | C36 | H30 | H31 | 119.6° | 120.0° |
| C36 | N37 | C42 | C38 | 135.6° | 123.8° |
| C36 | N37 | C38 | C39 | 168.5° | 177.6° |
| C36 | N37 | C42 | C41 | 159.1° | 177.6° |
| C36 | N37 | C42 | H4 | 39.5° | 62.5° |
| C36 | N37 | C42 | H5 | 81.4° | 57.6° |
| N37 | C36 | C35 | H28 | 36.6° | 55.1° |
| N37 | C36 | C35 | H29 | 158.0° | 175.1° |
| N37 | C36 | H30 | H31 | 119.6° | 120.0° |
| C36 | N37 | C38 | H33 | 71.7° | 62.4° |
| C36 | N37 | C38 | H34 | 48.6° | 57.7° |
| C42 | N37 | C38 | C39 | 57.6° | 58.6° |
| N37 | C42 | C41 | O40 | 63.7° | 56.8° |
| N37 | C42 | C41 | H4 | 119.6° | 119.9° |
| N37 | C42 | C41 | H5 | 119.6° | 120.0° |
| N37 | C42 | C41 | H2 | 176.7° | 63.1° |
| N37 | C42 | C41 | H3 | 56.0° | 176.7° |
| N37 | C42 | H4 | H5 | 121.2° | 120.1° |
| C42 | N37 | C36 | H30 | 14.6° | 44.3° |
| C42 | N37 | C36 | H31 | 105.1° | 164.2° |
| C42 | N37 | C38 | H33 | 62.3° | 61.4° |
| C42 | N37 | C38 | H34 | 177.5° | 178.5° |
| N37 | C38 | C39 | H33 | 119.9° | 120.0° |
| N37 | C38 | C39 | H34 | 119.9° | 119.9° |
| N37 | C38 | C39 | O40 | 49.6° | 56.9° |
| C38 | N37 | C42 | C41 | 65.3° | 58.6° |
| C38 | N37 | C42 | H4 | 175.1° | 61.3° |
| C38 | N37 | C42 | H5 | 54.3° | 178.6° |
| C38 | N37 | C36 | H30 | 146.9° | 79.4° |
| C38 | N37 | C36 | H31 | 27.1° | 40.6° |
| N37 | C38 | H33 | H34 | 120.3° | 120.1° |
| N37 | C38 | C39 | H35 | 170.0° | 176.8° |
| N37 | C38 | C39 | H36 | 70.8° | 63.0° |
| C38 | C39 | O40 | H35 | 120.4° | 119.9° |
| C38 | C39 | O40 | H36 | 120.4° | 119.9° |
| C38 | C39 | O40 | C41 | 53.2° | 58.7° |
| C39 | C38 | H33 | H34 | 120.4° | 120.0° |
| C38 | C39 | H35 | H36 | 118.8° | 120.1° |
| C39 | O40 | C41 | C42 | 59.3° | 58.7° |
| C39 | O40 | C41 | H2 | 179.0° | 61.2° |
| C39 | O40 | C41 | H3 | 60.3° | 178.6° |
| O40 | C39 | C38 | H33 | 70.2° | 63.1° |
| O40 | C39 | C38 | H34 | 169.5° | 176.8° |
| O40 | C39 | H35 | H36 | 118.8° | 120.1° |
| O40 | C41 | C42 | H2 | 119.7° | 119.9° |
| O40 | C41 | C42 | H3 | 119.7° | 119.9° |
| O40 | C41 | H2 | H3 | 121.0° | 120.1° |
| O40 | C41 | C42 | H4 | 176.8° | 63.1° |
| O40 | C41 | C42 | H5 | 55.9° | 176.8° |
| C41 | O40 | C39 | H35 | 173.6° | 178.6° |
| C41 | O40 | C39 | H36 | 67.2° | 61.3° |
| C42 | C41 | H2 | H3 | 120.9° | 120.1° |
| C41 | C42 | H4 | H5 | 121.2° | 120.1° |
| C49 | C43 | C44 | C45 | 1.6° | 0.0° |
| C43 | C49 | C47 | C46 | 0.1° | 0.0° |
| C43 | C49 | C47 | BR48 | 179.3° | 179.9° |
| C43 | C49 | C47 | H9 | 180.0° | 180.0° |
| C49 | C43 | C44 | H6 | 178.4° | 180.0° |
| C49 | C43 | C27 | H16 | 171.7° | 20.0° |
| C43 | C44 | C45 | H6 | 180.0° | 180.0° |
| C43 | C44 | C45 | C46 | 1.2° | 0.0° |
| C44 | C43 | C49 | C47 | 1.0° | 0.0° |
| C43 | C44 | C45 | H7 | 178.8° | 179.9° |
| C44 | C43 | C49 | H9 | 179.0° | 180.0° |
| C44 | C43 | C27 | H16 | 10.3° | 159.7° |
| C44 | C45 | C46 | H7 | 180.0° | 179.9° |
| C44 | C45 | C46 | C47 | 0.1° | 0.1° |
| C44 | C45 | C46 | H8 | 179.8° | 179.9° |
| C45 | C46 | C47 | H8 | 180.0° | 180.0° |
| C45 | C46 | C47 | BR48 | 179.7° | 180.0° |
| C45 | C46 | C47 | C49 | 0.5° | 0.1° |
| C46 | C45 | C44 | H6 | 178.8° | 180.0° |
| C46 | C47 | BR48 | C49 | 179.3° | 179.9° |
| C47 | C46 | C45 | H7 | 179.9° | 180.0° |
| C46 | C47 | C49 | H9 | 180.0° | 180.0° |
| BR48 | C47 | C46 | H8 | 0.3° | 0.0° |
| BR48 | C47 | C49 | H9 | 0.7° | 0.0° |
| C49 | C47 | C46 | H8 | 179.5° | 179.9° |
| H2 | C41 | C42 | H4 | 57.1° | 177.1° |
| H2 | C41 | C42 | H5 | 63.8° | 56.9° |
| H3 | C41 | C42 | H4 | 63.6° | 56.9° |
| H3 | C41 | C42 | H5 | 175.6° | 63.2° |
| H6 | C44 | C45 | H7 | 1.2° | 0.1° |
| H7 | C45 | C46 | H8 | 0.2° | 0.0° |
| H10 | C16 | C17 | H12 | 47.8° | 71.1° |
| H10 | C16 | C17 | H13 | 167.9° | 49.8° |
| H11 | C16 | C17 | H12 | 72.3° | 48.8° |
| H11 | C16 | C17 | H13 | 47.8° | 169.6° |
| H16 | C27 | C28 | H17 | 177.4° | 175.0° |
| H16 | C27 | C28 | H18 | 63.7° | 65.0° |
| H16 | C27 | N26 | H22 | 151.2° | 145.0° |
| H23 | N31 | C32 | H24 | 57.9° | 120.0° |
| H23 | N31 | C32 | H25 | 177.9° | 120.0° |
| H24 | C32 | C33 | H26 | 38.4° | 65.0° |
| H24 | C32 | C33 | H27 | 159.4° | 175.0° |
| H25 | C32 | C33 | H26 | 81.7° | 55.1° |
| H25 | C32 | C33 | H27 | 39.4° | 65.0° |
| H28 | C35 | C36 | H30 | 83.6° | 65.0° |
| H28 | C35 | C36 | H31 | 156.7° | 175.1° |
| H29 | C35 | C36 | H30 | 37.8° | 55.0° |
| H29 | C35 | C36 | H31 | 81.9° | 64.9° |
| H33 | C38 | C39 | H35 | 50.2° | 56.8° |
| H33 | C38 | C39 | H36 | 169.4° | 177.0° |
| H34 | C38 | C39 | H35 | 70.1° | 63.3° |
| H34 | C38 | C39 | H36 | 49.1° | 56.9° |
