A1JOL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.43Å | 1.43Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C5 | sing | 1.53Å | 1.58Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| N | C6 | sing | 1.47Å | 1.47Å | |
| C7 | N | sing | 1.47Å | 1.47Å | |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| C10 | N1 | sing | 1.37Å | 1.36Å | Aromatic |
| N1 | C11 | sing | 1.35Å | 1.34Å | Aromatic |
| C11 | N2 | doub | 1.30Å | 1.33Å | Aromatic |
| N2 | C9 | sing | 1.34Å | 1.39Å | Aromatic |
| C6 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.54Å | 1.55Å | |
| C3 | C14 | sing | 1.53Å | 1.56Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.54Å | 1.54Å | |
| C16 | C17 | sing | 1.52Å | 1.55Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | C19 | sing | 1.55Å | 1.55Å | |
| C13 | C19 | sing | 1.52Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.55Å | 1.54Å | |
| C21 | C22 | sing | 1.55Å | 1.55Å | |
| C17 | C22 | sing | 1.53Å | 1.55Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | C25 | sing | 1.53Å | 1.54Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.51Å | 1.50Å | |
| O1 | C27 | sing | 1.34Å | 1.31Å | |
| C27 | O2 | doub | 1.21Å | 1.21Å | |
| O3 | C5 | sing | 1.43Å | 1.45Å | |
| C28 | C5 | sing | 1.53Å | 1.55Å | |
| C | C28 | sing | 1.53Å | 1.52Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| O1 | H43 | sing | 0.97Å | 0.95Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| O3 | H44 | sing | 0.97Å | 0.95Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| O | H4 | sing | 0.97Å | 0.95Å | |
| N | H12 | sing | 1.01Å | 1.00Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 110.8° | 109.5° |
| O | C | C28 | 108.5° | 109.5° |
| O | C | H | 109.6° | 109.4° |
| C | O | H4 | 109.5° | 114.0° |
| C | C1 | C2 | 111.6° | 109.4° |
| C1 | C | C28 | 111.3° | 109.5° |
| C | C1 | H5 | 108.9° | 109.5° |
| C | C1 | H6 | 109.0° | 109.5° |
| C1 | C | H | 108.4° | 109.5° |
| C1 | C2 | C3 | 113.0° | 109.5° |
| C2 | C1 | H5 | 108.9° | 109.4° |
| C2 | C1 | H6 | 108.9° | 109.5° |
| C1 | C2 | H7 | 108.6° | 109.5° |
| C1 | C2 | H8 | 108.6° | 109.5° |
| C2 | C3 | C4 | 106.7° | 109.4° |
| C2 | C3 | C5 | 107.1° | 109.4° |
| C2 | C3 | C14 | 112.5° | 109.5° |
| C3 | C2 | H7 | 108.6° | 109.5° |
| C3 | C2 | H8 | 108.6° | 109.4° |
| C4 | C3 | C5 | 112.1° | 109.5° |
| C4 | C3 | C14 | 110.0° | 109.5° |
| C3 | C4 | H10 | 109.5° | 109.4° |
| C3 | C4 | H11 | 109.5° | 109.5° |
| C3 | C4 | H9 | 109.5° | 109.5° |
| C3 | C5 | C6 | 111.1° | 109.5° |
| C5 | C3 | C14 | 108.5° | 109.5° |
| C3 | C5 | O3 | 108.4° | 109.5° |
| C3 | C5 | C28 | 111.4° | 109.5° |
| C5 | C6 | N | 111.9° | 109.5° |
| C5 | C6 | C12 | 111.7° | 109.6° |
| C6 | C5 | O3 | 107.2° | 109.4° |
| C6 | C5 | C28 | 113.0° | 109.5° |
| C5 | C6 | H1 | 105.5° | 109.4° |
| C6 | N | C7 | 115.1° | 111.0° |
| N | C6 | C12 | 114.9° | 109.5° |
| N | C6 | H1 | 106.4° | 109.4° |
| C6 | N | H12 | 108.0° | 111.0° |
| N | C7 | C8 | 110.6° | 109.5° |
| N | C7 | H13 | 109.2° | 109.4° |
| N | C7 | H14 | 109.2° | 109.5° |
| C7 | N | H12 | 108.1° | 111.0° |
| C7 | C8 | C9 | 109.3° | 109.5° |
| C8 | C7 | H13 | 109.2° | 109.5° |
| C8 | C7 | H14 | 109.2° | 109.5° |
| C7 | C8 | H15 | 109.5° | 109.5° |
| C7 | C8 | H16 | 109.5° | 109.4° |
| C8 | C9 | C10 | 129.1° | 126.0° |
| C8 | C9 | N2 | 121.7° | 126.0° |
| C9 | C8 | H15 | 109.5° | 109.5° |
| C9 | C8 | H16 | 109.5° | 109.4° |
| C9 | C10 | N1 | 106.6° | 106.8° |
| C10 | C9 | N2 | 109.2° | 108.0° |
| C9 | C10 | H17 | 126.7° | 126.6° |
| C10 | N1 | C11 | 107.3° | 107.2° |
| C10 | N1 | H18 | 126.3° | 126.5° |
| N1 | C10 | H17 | 126.7° | 126.6° |
| N1 | C11 | N2 | 111.9° | 108.7° |
| C11 | N1 | H18 | 126.4° | 126.3° |
| N1 | C11 | H19 | 124.0° | 125.7° |
| C11 | N2 | C9 | 105.0° | 109.3° |
| N2 | C11 | H19 | 124.1° | 125.7° |
| C6 | C12 | C13 | 110.9° | 109.4° |
| C12 | C6 | H1 | 105.6° | 109.5° |
| C6 | C12 | H20 | 109.1° | 109.5° |
| C6 | C12 | H21 | 109.1° | 109.5° |
| C12 | C13 | C14 | 110.8° | 109.2° |
| C12 | C13 | C19 | 109.7° | 110.4° |
| C12 | C13 | H22 | 108.7° | 110.4° |
| C13 | C12 | H20 | 109.1° | 109.5° |
| C13 | C12 | H21 | 109.1° | 109.4° |
| C13 | C14 | C3 | 111.1° | 109.1° |
| C13 | C14 | C15 | 112.8° | 111.5° |
| C14 | C13 | C19 | 110.5° | 107.3° |
| C13 | C14 | H23 | 106.1° | 108.3° |
| C14 | C13 | H22 | 108.4° | 109.8° |
| C3 | C14 | C15 | 114.0° | 110.0° |
| C3 | C14 | H23 | 106.0° | 108.9° |
| C14 | C15 | C16 | 112.8° | 111.4° |
| C14 | C15 | H24 | 108.6° | 109.1° |
| C14 | C15 | H25 | 108.7° | 109.0° |
| C15 | C14 | H23 | 106.2° | 108.9° |
| C15 | C16 | C17 | 113.7° | 107.3° |
| C15 | C16 | H26 | 108.4° | 109.9° |
| C15 | C16 | H27 | 108.4° | 110.0° |
| C16 | C15 | H24 | 108.6° | 109.1° |
| C16 | C15 | H25 | 108.6° | 109.1° |
| C16 | C17 | C18 | 109.8° | 109.7° |
| C16 | C17 | C19 | 106.7° | 107.4° |
| C16 | C17 | C22 | 117.1° | 116.6° |
| C17 | C16 | H26 | 108.4° | 109.9° |
| C17 | C16 | H27 | 108.4° | 109.9° |
| C18 | C17 | C19 | 112.0° | 109.8° |
| C18 | C17 | C22 | 111.7° | 109.8° |
| C17 | C18 | H28 | 109.5° | 109.4° |
| C17 | C18 | H29 | 109.5° | 109.5° |
| C17 | C18 | H30 | 109.4° | 109.4° |
| C17 | C19 | C13 | 114.4° | 107.0° |
| C17 | C19 | C20 | 104.1° | 101.7° |
| C19 | C17 | C22 | 98.9° | 103.3° |
| C17 | C19 | H31 | 105.8° | 110.5° |
| C13 | C19 | C20 | 119.6° | 115.9° |
| C13 | C19 | H31 | 106.0° | 110.9° |
| C19 | C13 | H22 | 108.6° | 109.7° |
| C19 | C20 | C21 | 103.4° | 102.9° |
| C19 | C20 | H32 | 111.0° | 110.8° |
| C19 | C20 | H33 | 111.0° | 110.8° |
| C20 | C19 | H31 | 105.9° | 110.4° |
| C20 | C21 | C22 | 107.0° | 106.4° |
| C20 | C21 | H34 | 110.1° | 110.0° |
| C20 | C21 | H35 | 110.1° | 110.2° |
| C21 | C20 | H32 | 111.0° | 110.7° |
| C21 | C20 | H33 | 111.0° | 110.7° |
| C21 | C22 | C17 | 103.8° | 105.3° |
| C21 | C22 | C23 | 111.0° | 110.3° |
| C21 | C22 | H2 | 107.5° | 110.4° |
| C22 | C21 | H34 | 110.1° | 110.0° |
| C22 | C21 | H35 | 110.0° | 110.1° |
| C17 | C22 | C23 | 119.2° | 110.2° |
| C17 | C22 | H2 | 107.4° | 110.3° |
| C22 | C23 | C24 | 113.4° | 109.5° |
| C22 | C23 | C25 | 110.5° | 109.4° |
| C22 | C23 | H3 | 107.4° | 109.5° |
| C23 | C22 | H2 | 107.5° | 110.3° |
| C24 | C23 | C25 | 110.3° | 109.5° |
| C24 | C23 | H3 | 107.6° | 109.5° |
| C23 | C24 | H36 | 109.5° | 109.4° |
| C23 | C24 | H37 | 109.5° | 109.5° |
| C23 | C24 | H38 | 109.5° | 109.5° |
| C23 | C25 | C26 | 115.9° | 109.5° |
| C23 | C25 | H39 | 107.8° | 109.4° |
| C23 | C25 | H40 | 107.8° | 109.5° |
| C25 | C23 | H3 | 107.5° | 109.4° |
| C25 | C26 | C27 | 113.3° | 109.4° |
| C25 | C26 | H41 | 108.5° | 109.5° |
| C25 | C26 | H42 | 108.5° | 109.5° |
| C26 | C25 | H39 | 107.8° | 109.5° |
| C26 | C25 | H40 | 107.9° | 109.4° |
| C26 | C27 | O1 | 112.8° | 120.0° |
| C26 | C27 | O2 | 123.7° | 120.0° |
| C27 | C26 | H41 | 108.5° | 109.5° |
| C27 | C26 | H42 | 108.5° | 109.5° |
| O1 | C27 | O2 | 123.5° | 120.0° |
| C27 | O1 | H43 | 109.5° | 117.0° |
| O3 | C5 | C28 | 105.4° | 109.4° |
| C5 | O3 | H44 | 109.5° | 114.0° |
| C5 | C28 | C | 112.4° | 109.5° |
| C5 | C28 | H45 | 108.7° | 109.4° |
| C5 | C28 | H46 | 108.7° | 109.5° |
| C | C28 | H45 | 108.7° | 109.5° |
| C | C28 | H46 | 108.7° | 109.4° |
| C28 | C | H | 108.3° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.4° |
| H15 | C8 | H16 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H10 | C4 | H11 | 109.5° | 109.5° |
| H10 | C4 | H9 | 109.4° | 109.5° |
| H11 | C4 | H9 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.4° | 109.5° |
| H41 | C26 | H42 | 109.5° | 109.5° |
| H39 | C25 | H40 | 109.5° | 109.5° |
| H36 | C24 | H37 | 109.4° | 109.5° |
| H36 | C24 | H38 | 109.5° | 109.5° |
| H37 | C24 | H38 | 109.4° | 109.5° |
| H28 | C18 | H29 | 109.5° | 109.5° |
| H28 | C18 | H30 | 109.5° | 109.5° |
| H29 | C18 | H30 | 109.5° | 109.5° |
| H26 | C16 | H27 | 109.5° | 109.9° |
| H24 | C15 | H25 | 109.5° | 109.1° |
| H34 | C21 | H35 | 109.5° | 110.1° |
| H32 | C20 | H33 | 109.5° | 110.7° |
| H20 | C12 | H21 | 109.5° | 109.6° |
| H45 | C28 | H46 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C28 | 120.7° | 120.0° |
| O | C | C1 | H | 120.2° | 119.9° |
| O | C | C1 | C2 | 174.5° | 180.0° |
| O | C | C28 | C5 | 176.1° | 179.9° |
| O | C | C28 | H | 118.9° | 120.0° |
| O | C | C1 | H5 | 65.2° | 60.1° |
| O | C | C1 | H6 | 54.2° | 59.9° |
| O | C | C28 | H45 | 63.4° | 60.0° |
| O | C | C28 | H46 | 55.7° | 60.0° |
| C | C1 | C2 | H5 | 120.3° | 119.9° |
| C | C1 | C2 | H6 | 120.3° | 120.0° |
| C | C1 | C2 | C3 | 57.5° | 60.0° |
| C1 | C | C28 | C5 | 54.1° | 60.0° |
| C1 | C | C28 | H | 119.0° | 120.0° |
| C | C1 | H5 | H6 | 119.1° | 120.1° |
| C | C1 | C2 | H7 | 63.0° | 60.0° |
| C | C1 | C2 | H8 | 178.0° | 180.0° |
| C1 | C | C28 | H45 | 174.5° | 180.0° |
| C1 | C | C28 | H46 | 66.4° | 60.0° |
| C1 | C | O | H4 | 180.0° | 59.9° |
| C1 | C2 | C3 | H7 | 120.5° | 120.1° |
| C1 | C2 | C3 | H8 | 120.6° | 120.0° |
| C1 | C2 | C3 | C4 | 63.2° | 60.0° |
| C1 | C2 | C3 | C5 | 57.0° | 60.0° |
| C1 | C2 | C3 | C14 | 176.1° | 180.0° |
| C2 | C1 | C | C28 | 53.8° | 60.0° |
| C2 | C1 | H5 | H6 | 119.0° | 120.0° |
| C1 | C2 | H7 | H8 | 118.4° | 120.0° |
| C2 | C1 | C | H | 65.2° | 60.0° |
| C2 | C3 | C4 | C5 | 116.9° | 119.9° |
| C2 | C3 | C4 | C14 | 122.3° | 120.0° |
| C2 | C3 | C5 | C14 | 121.7° | 120.0° |
| C2 | C3 | C5 | C6 | 177.3° | 180.0° |
| C2 | C3 | C14 | C13 | 175.8° | 179.6° |
| C2 | C3 | C14 | C15 | 55.4° | 57.0° |
| C2 | C3 | C5 | O3 | 59.8° | 60.0° |
| C2 | C3 | C5 | C28 | 55.8° | 60.0° |
| C3 | C2 | C1 | H5 | 177.8° | 59.9° |
| C3 | C2 | C1 | H6 | 62.9° | 180.0° |
| C2 | C3 | C4 | H10 | 180.0° | 171.2° |
| C2 | C3 | C4 | H11 | 60.0° | 51.1° |
| C2 | C3 | C4 | H9 | 60.0° | 68.9° |
| C3 | C2 | H7 | H8 | 118.4° | 119.9° |
| C2 | C3 | C14 | H23 | 61.0° | 62.3° |
| C4 | C3 | C5 | C14 | 121.6° | 120.1° |
| C4 | C3 | C5 | C6 | 66.0° | 60.1° |
| C4 | C3 | C14 | C13 | 65.4° | 59.6° |
| C4 | C3 | C14 | C15 | 63.4° | 63.0° |
| C4 | C3 | C5 | O3 | 176.5° | 179.9° |
| C4 | C3 | C5 | C28 | 61.0° | 60.0° |
| C3 | C4 | H10 | H11 | 120.0° | 120.0° |
| C3 | C4 | H10 | H9 | 120.0° | 120.0° |
| C3 | C4 | H11 | H9 | 120.0° | 120.0° |
| C4 | C3 | C2 | H7 | 176.3° | 180.0° |
| C4 | C3 | C2 | H8 | 57.3° | 60.0° |
| C4 | C3 | C14 | H23 | 179.8° | 177.7° |
| C3 | C5 | C6 | O3 | 118.2° | 120.0° |
| C3 | C5 | C6 | C28 | 126.0° | 120.0° |
| C3 | C5 | C6 | N | 74.8° | 60.3° |
| C3 | C5 | C6 | C12 | 55.7° | 59.7° |
| C5 | C3 | C14 | C13 | 57.5° | 60.4° |
| C5 | C3 | C14 | C15 | 173.7° | 176.9° |
| C3 | C5 | O3 | C28 | 119.4° | 120.0° |
| C3 | C5 | C28 | C | 56.1° | 60.0° |
| C3 | C5 | C6 | H1 | 170.0° | 179.8° |
| C5 | C3 | C4 | H10 | 63.0° | 68.9° |
| C5 | C3 | C4 | H11 | 176.9° | 171.1° |
| C5 | C3 | C4 | H9 | 56.9° | 51.0° |
| C3 | C5 | O3 | H44 | 180.0° | 179.9° |
| C5 | C3 | C2 | H7 | 63.6° | 60.0° |
| C5 | C3 | C2 | H8 | 177.5° | 180.0° |
| C5 | C3 | C14 | H23 | 57.3° | 57.6° |
| C3 | C5 | C28 | H45 | 176.5° | 179.9° |
| C3 | C5 | C28 | H46 | 64.3° | 60.0° |
| C5 | C6 | N | C12 | 128.8° | 120.1° |
| C5 | C6 | N | H1 | 114.7° | 119.9° |
| C5 | C6 | N | C7 | 168.6° | 116.9° |
| C5 | C6 | C12 | H1 | 114.2° | 120.0° |
| C5 | C6 | C12 | C13 | 56.0° | 60.1° |
| C6 | C5 | C3 | C14 | 55.7° | 60.0° |
| C6 | C5 | O3 | C28 | 120.7° | 120.0° |
| C6 | C5 | C28 | C | 178.0° | 179.9° |
| C6 | C5 | O3 | H44 | 60.0° | 60.0° |
| C5 | C6 | C12 | H20 | 176.2° | 179.9° |
| C5 | C6 | C12 | H21 | 64.2° | 59.8° |
| C6 | C5 | C28 | H45 | 57.6° | 59.9° |
| C6 | C5 | C28 | H46 | 61.5° | 60.1° |
| C5 | C6 | N | H12 | 47.8° | 119.1° |
| C6 | N | C7 | H12 | 120.8° | 123.9° |
| C6 | N | C7 | C8 | 171.9° | 180.0° |
| N | C6 | C12 | H1 | 116.9° | 119.9° |
| N | C6 | C12 | C13 | 72.9° | 60.0° |
| N | C6 | C5 | O3 | 167.0° | 179.6° |
| N | C6 | C5 | C28 | 51.3° | 59.7° |
| C6 | N | C7 | H13 | 51.7° | 60.0° |
| C6 | N | C7 | H14 | 68.0° | 60.0° |
| N | C6 | C12 | H20 | 47.3° | 60.0° |
| N | C6 | C12 | H21 | 166.9° | 179.9° |
| N | C7 | C8 | H13 | 120.2° | 120.0° |
| N | C7 | C8 | H14 | 120.2° | 120.1° |
| N | C7 | C8 | C9 | 60.4° | 180.0° |
| C7 | N | C6 | C12 | 39.8° | 122.9° |
| N | C7 | H13 | H14 | 119.5° | 120.0° |
| N | C7 | C8 | H15 | 179.7° | 60.0° |
| N | C7 | C8 | H16 | 59.6° | 60.0° |
| C7 | N | C6 | H1 | 76.7° | 3.0° |
| C7 | C8 | C9 | H15 | 120.0° | 120.0° |
| C7 | C8 | C9 | H16 | 120.0° | 119.9° |
| C7 | C8 | C9 | C10 | 107.9° | 124.5° |
| C7 | C8 | C9 | N2 | 72.6° | 54.9° |
| C8 | C7 | H13 | H14 | 119.5° | 120.0° |
| C7 | C8 | H15 | H16 | 120.0° | 120.0° |
| C8 | C7 | N | H12 | 67.3° | 56.0° |
| C8 | C9 | C10 | N2 | 179.6° | 179.5° |
| C8 | C9 | C10 | N1 | 179.5° | 179.8° |
| C8 | C9 | N2 | C11 | 179.6° | 180.0° |
| C9 | C8 | C7 | H13 | 59.8° | 60.1° |
| C9 | C8 | C7 | H14 | 179.5° | 59.9° |
| C9 | C8 | H15 | H16 | 120.1° | 120.0° |
| C8 | C9 | C10 | H17 | 0.5° | 0.5° |
| C9 | C10 | N1 | H17 | 180.0° | 179.8° |
| C9 | C10 | N1 | C11 | 0.1° | 0.0° |
| C10 | C9 | N2 | C11 | 0.0° | 0.4° |
| C9 | C10 | N1 | H18 | 179.9° | 179.7° |
| C10 | C9 | C8 | H15 | 12.1° | 4.5° |
| C10 | C9 | C8 | H16 | 132.2° | 115.5° |
| C10 | N1 | C11 | H18 | 180.0° | 179.8° |
| C10 | N1 | C11 | N2 | 0.1° | 0.3° |
| N1 | C10 | C9 | N2 | 0.1° | 0.3° |
| C10 | N1 | C11 | H19 | 179.9° | 179.7° |
| N1 | C11 | N2 | H19 | 180.0° | 180.0° |
| N1 | C11 | N2 | C9 | 0.0° | 0.4° |
| C11 | N1 | C10 | H17 | 179.9° | 179.8° |
| N2 | C11 | N1 | H18 | 179.9° | 180.0° |
| N2 | C9 | C8 | H15 | 167.5° | 174.9° |
| N2 | C9 | C8 | H16 | 47.4° | 65.0° |
| C9 | N2 | C11 | H19 | 180.0° | 179.6° |
| N2 | C9 | C10 | H17 | 179.9° | 180.0° |
| C6 | C12 | C13 | H20 | 120.2° | 120.0° |
| C6 | C12 | C13 | H21 | 120.2° | 119.9° |
| C6 | C12 | C13 | C14 | 57.3° | 60.5° |
| C6 | C12 | C13 | C19 | 179.7° | 178.2° |
| C12 | C6 | C5 | O3 | 62.6° | 60.3° |
| C12 | C6 | C5 | C28 | 178.3° | 179.8° |
| C6 | C12 | C13 | H22 | 61.7° | 60.3° |
| C6 | C12 | H20 | H21 | 119.3° | 120.1° |
| C12 | C6 | N | H12 | 81.0° | 1.0° |
| C12 | C13 | C14 | C19 | 121.8° | 119.7° |
| C12 | C13 | C14 | H22 | 119.2° | 121.1° |
| C12 | C13 | C14 | C3 | 59.3° | 60.7° |
| C12 | C13 | C14 | C15 | 171.4° | 177.6° |
| C12 | C13 | C19 | C17 | 179.0° | 176.6° |
| C12 | C13 | C19 | H22 | 118.7° | 121.9° |
| C12 | C13 | C19 | C20 | 56.5° | 64.0° |
| C13 | C12 | C6 | H1 | 170.2° | 179.9° |
| C12 | C13 | C14 | H23 | 55.5° | 57.7° |
| C12 | C13 | C19 | H31 | 62.9° | 62.9° |
| C13 | C12 | H20 | H21 | 119.4° | 120.0° |
| C13 | C14 | C3 | C15 | 128.8° | 122.7° |
| C13 | C14 | C3 | H23 | 114.8° | 118.1° |
| C13 | C14 | C15 | H23 | 115.9° | 119.5° |
| C13 | C14 | C15 | C16 | 48.5° | 54.8° |
| C14 | C13 | C19 | C17 | 56.5° | 64.5° |
| C14 | C13 | C19 | H22 | 118.9° | 119.2° |
| C14 | C13 | C19 | C20 | 179.0° | 177.1° |
| C13 | C14 | C15 | H24 | 169.0° | 65.7° |
| C13 | C14 | C15 | H25 | 72.0° | 175.3° |
| C14 | C13 | C19 | H31 | 59.6° | 56.0° |
| C14 | C13 | C12 | H20 | 177.5° | 179.5° |
| C14 | C13 | C12 | H21 | 62.9° | 59.4° |
| C3 | C14 | C15 | H23 | 116.3° | 119.3° |
| C3 | C14 | C15 | C16 | 176.4° | 176.0° |
| C3 | C14 | C13 | C19 | 178.9° | 179.7° |
| C14 | C3 | C5 | O3 | 61.9° | 60.0° |
| C14 | C3 | C5 | C28 | 177.4° | 180.0° |
| C14 | C3 | C4 | H10 | 57.7° | 51.1° |
| C14 | C3 | C4 | H11 | 62.3° | 68.9° |
| C14 | C3 | C4 | H9 | 177.7° | 171.1° |
| C14 | C3 | C2 | H7 | 55.6° | 59.9° |
| C14 | C3 | C2 | H8 | 63.4° | 60.1° |
| C3 | C14 | C15 | H24 | 63.1° | 55.5° |
| C3 | C14 | C15 | H25 | 55.9° | 63.5° |
| C3 | C14 | C13 | H22 | 59.9° | 60.5° |
| C14 | C15 | C16 | H24 | 120.5° | 120.5° |
| C14 | C15 | C16 | H25 | 120.5° | 120.4° |
| C14 | C15 | C16 | C17 | 52.9° | 57.5° |
| C15 | C14 | C13 | C19 | 49.5° | 57.9° |
| C14 | C15 | C16 | H26 | 67.7° | 176.9° |
| C14 | C15 | C16 | H27 | 173.5° | 62.0° |
| C14 | C15 | H24 | H25 | 118.5° | 119.0° |
| C15 | C14 | C13 | H22 | 69.5° | 61.3° |
| C15 | C16 | C17 | H26 | 120.6° | 119.5° |
| C15 | C16 | C17 | H27 | 120.6° | 119.5° |
| C15 | C16 | C17 | C18 | 66.2° | 54.8° |
| C15 | C16 | C17 | C19 | 55.5° | 64.5° |
| C15 | C16 | C17 | C22 | 165.1° | 179.7° |
| C15 | C16 | H26 | H27 | 118.1° | 121.1° |
| C16 | C15 | H24 | H25 | 118.5° | 119.1° |
| C16 | C15 | C14 | H23 | 67.4° | 64.7° |
| C16 | C17 | C18 | C19 | 118.4° | 117.8° |
| C16 | C17 | C18 | C22 | 131.6° | 129.3° |
| C16 | C17 | C19 | C22 | 121.9° | 123.7° |
| C16 | C17 | C19 | C13 | 58.3° | 69.9° |
| C16 | C17 | C19 | C20 | 169.3° | 168.1° |
| C16 | C17 | C22 | C21 | 155.4° | 146.7° |
| C16 | C17 | C22 | C23 | 80.6° | 94.4° |
| C16 | C17 | C22 | H2 | 41.8° | 27.6° |
| C16 | C17 | C18 | H28 | 180.0° | 180.0° |
| C16 | C17 | C18 | H29 | 60.0° | 60.0° |
| C16 | C17 | C18 | H30 | 60.0° | 60.0° |
| C17 | C16 | H26 | H27 | 118.1° | 121.0° |
| C17 | C16 | C15 | H24 | 173.4° | 63.1° |
| C17 | C16 | C15 | H25 | 67.6° | 177.9° |
| C16 | C17 | C19 | H31 | 57.9° | 50.9° |
| C18 | C17 | C19 | C22 | 117.9° | 117.0° |
| C18 | C17 | C19 | C13 | 61.9° | 49.3° |
| C18 | C17 | C19 | C20 | 70.4° | 72.7° |
| C18 | C17 | C22 | C21 | 76.8° | 87.8° |
| C18 | C17 | C22 | C23 | 47.2° | 31.1° |
| C18 | C17 | C22 | H2 | 169.6° | 153.1° |
| C17 | C18 | H28 | H29 | 120.0° | 120.0° |
| C17 | C18 | H28 | H30 | 120.0° | 119.9° |
| C17 | C18 | H29 | H30 | 120.0° | 119.9° |
| C18 | C17 | C16 | H26 | 173.2° | 64.6° |
| C18 | C17 | C16 | H27 | 54.4° | 174.4° |
| C18 | C17 | C19 | H31 | 178.2° | 170.1° |
| C17 | C19 | C13 | C20 | 124.5° | 112.6° |
| C17 | C19 | C13 | H31 | 116.1° | 120.5° |
| C17 | C19 | C20 | H31 | 111.3° | 117.3° |
| C17 | C19 | C20 | C21 | 34.8° | 41.5° |
| C19 | C17 | C22 | C21 | 41.4° | 29.2° |
| C19 | C17 | C22 | C23 | 165.3° | 148.2° |
| C19 | C17 | C22 | H2 | 72.3° | 89.9° |
| C19 | C17 | C18 | H28 | 61.5° | 62.2° |
| C19 | C17 | C18 | H29 | 178.4° | 177.8° |
| C19 | C17 | C18 | H30 | 58.5° | 57.8° |
| C19 | C17 | C16 | H26 | 65.1° | 176.1° |
| C19 | C17 | C16 | H27 | 176.1° | 55.1° |
| C17 | C19 | C20 | H32 | 84.2° | 159.9° |
| C17 | C19 | C20 | H33 | 153.8° | 76.8° |
| C17 | C19 | C13 | H22 | 62.3° | 54.7° |
| C13 | C19 | C20 | H31 | 119.4° | 127.2° |
| C13 | C19 | C20 | C21 | 164.1° | 157.1° |
| C13 | C19 | C17 | C22 | 179.8° | 166.3° |
| C19 | C13 | C14 | H23 | 66.4° | 61.9° |
| C13 | C19 | C20 | H32 | 45.1° | 84.5° |
| C13 | C19 | C20 | H33 | 76.9° | 38.8° |
| C19 | C13 | C12 | H20 | 60.2° | 61.8° |
| C19 | C13 | C12 | H21 | 59.4° | 58.3° |
| C19 | C20 | C21 | H32 | 119.0° | 118.4° |
| C19 | C20 | C21 | H33 | 119.0° | 118.5° |
| C19 | C20 | C21 | C22 | 8.1° | 23.9° |
| C20 | C19 | C17 | C22 | 47.5° | 44.4° |
| C19 | C20 | C21 | H34 | 127.7° | 95.3° |
| C19 | C20 | C21 | H35 | 111.5° | 143.2° |
| C19 | C20 | H32 | H33 | 122.8° | 123.3° |
| C20 | C19 | C13 | H22 | 62.1° | 57.9° |
| C20 | C21 | C22 | H34 | 119.6° | 119.1° |
| C20 | C21 | C22 | H35 | 119.6° | 119.4° |
| C20 | C21 | C22 | C17 | 21.3° | 3.5° |
| C20 | C21 | C22 | C23 | 150.5° | 122.4° |
| C20 | C21 | C22 | H2 | 92.3° | 115.5° |
| C20 | C21 | H34 | H35 | 121.2° | 121.6° |
| C21 | C20 | H32 | H33 | 122.8° | 123.1° |
| C21 | C20 | C19 | H31 | 76.5° | 75.7° |
| C21 | C22 | C17 | C23 | 124.0° | 118.9° |
| C21 | C22 | C17 | H2 | 113.6° | 119.1° |
| C21 | C22 | C23 | H2 | 117.2° | 122.1° |
| C21 | C22 | C23 | C24 | 175.4° | 177.3° |
| C21 | C22 | C23 | C25 | 51.1° | 57.3° |
| C21 | C22 | C23 | H3 | 65.8° | 62.7° |
| C22 | C21 | H34 | H35 | 121.1° | 121.5° |
| C22 | C21 | C20 | H32 | 110.9° | 142.3° |
| C22 | C21 | C20 | H33 | 127.1° | 94.6° |
| C17 | C22 | C23 | H2 | 122.4° | 122.0° |
| C17 | C22 | C23 | C24 | 64.2° | 66.9° |
| C17 | C22 | C23 | C25 | 171.5° | 173.2° |
| C17 | C22 | C23 | H3 | 54.6° | 53.2° |
| C22 | C17 | C18 | H28 | 48.4° | 50.7° |
| C22 | C17 | C18 | H29 | 71.6° | 69.3° |
| C22 | C17 | C18 | H30 | 168.4° | 170.7° |
| C22 | C17 | C16 | H26 | 44.5° | 60.9° |
| C22 | C17 | C16 | H27 | 74.3° | 60.1° |
| C17 | C22 | C21 | H34 | 98.3° | 122.6° |
| C17 | C22 | C21 | H35 | 140.9° | 115.9° |
| C22 | C17 | C19 | H31 | 64.0° | 72.8° |
| C22 | C23 | C24 | C25 | 124.5° | 120.0° |
| C22 | C23 | C24 | H3 | 118.6° | 120.1° |
| C22 | C23 | C25 | H3 | 116.8° | 120.0° |
| C22 | C23 | C25 | C26 | 178.5° | 175.0° |
| C22 | C23 | C25 | H39 | 60.6° | 65.0° |
| C22 | C23 | C25 | H40 | 57.6° | 55.1° |
| C22 | C23 | C24 | H36 | 180.0° | 64.2° |
| C22 | C23 | C24 | H37 | 60.0° | 175.8° |
| C22 | C23 | C24 | H38 | 60.0° | 55.8° |
| C23 | C22 | C21 | H34 | 30.9° | 118.5° |
| C23 | C22 | C21 | H35 | 89.9° | 3.0° |
| C24 | C23 | C25 | H3 | 117.0° | 120.0° |
| C24 | C23 | C25 | C26 | 52.3° | 65.0° |
| C24 | C23 | C25 | H39 | 173.3° | 55.0° |
| C24 | C23 | C25 | H40 | 68.6° | 175.0° |
| C23 | C24 | H36 | H37 | 120.0° | 120.0° |
| C23 | C24 | H36 | H38 | 120.0° | 120.0° |
| C23 | C24 | H37 | H38 | 120.0° | 120.0° |
| C24 | C23 | C22 | H2 | 58.2° | 55.1° |
| C23 | C25 | C26 | H39 | 120.9° | 119.9° |
| C23 | C25 | C26 | H40 | 120.9° | 120.0° |
| C23 | C25 | C26 | C27 | 154.0° | 180.0° |
| C23 | C25 | C26 | H41 | 85.5° | 60.0° |
| C23 | C25 | C26 | H42 | 33.4° | 60.0° |
| C23 | C25 | H39 | H40 | 117.1° | 120.0° |
| C25 | C23 | C24 | H36 | 55.5° | 175.8° |
| C25 | C23 | C24 | H37 | 64.5° | 55.8° |
| C25 | C23 | C24 | H38 | 175.6° | 64.2° |
| C25 | C23 | C22 | H2 | 66.2° | 64.8° |
| C25 | C26 | C27 | H41 | 120.6° | 120.0° |
| C25 | C26 | C27 | H42 | 120.6° | 120.0° |
| C25 | C26 | C27 | O1 | 134.3° | 180.0° |
| C25 | C26 | C27 | O2 | 48.3° | 0.0° |
| C25 | C26 | H41 | H42 | 118.2° | 120.0° |
| C26 | C25 | H39 | H40 | 117.1° | 120.0° |
| C26 | C25 | C23 | H3 | 64.6° | 55.0° |
| C26 | C27 | O1 | O2 | 177.4° | 180.0° |
| C26 | C27 | O1 | H43 | 177.4° | 180.0° |
| C27 | C26 | H41 | H42 | 118.2° | 120.0° |
| C27 | C26 | C25 | H39 | 33.0° | 60.0° |
| C27 | C26 | C25 | H40 | 85.1° | 60.0° |
| O1 | C27 | C26 | H41 | 13.7° | 60.0° |
| O1 | C27 | C26 | H42 | 105.1° | 60.0° |
| O2 | C27 | O1 | H43 | 0.0° | 0.0° |
| O2 | C27 | C26 | H41 | 168.8° | 120.0° |
| O2 | C27 | C26 | H42 | 72.3° | 120.0° |
| O3 | C5 | C28 | C | 61.3° | 60.0° |
| O3 | C5 | C6 | H1 | 51.7° | 59.7° |
| O3 | C5 | C28 | H45 | 59.2° | 60.1° |
| O3 | C5 | C28 | H46 | 178.3° | 180.0° |
| C5 | C28 | C | H45 | 120.4° | 120.0° |
| C5 | C28 | C | H46 | 120.4° | 120.0° |
| C28 | C5 | C6 | H1 | 64.0° | 60.2° |
| C28 | C5 | O3 | H44 | 60.7° | 59.9° |
| C5 | C28 | H45 | H46 | 118.7° | 120.0° |
| C5 | C28 | C | H | 65.0° | 60.0° |
| C28 | C | C1 | H5 | 174.1° | 59.9° |
| C28 | C | C1 | H6 | 66.5° | 180.0° |
| C | C28 | H45 | H46 | 118.7° | 120.0° |
| C28 | C | O | H4 | 57.6° | 180.0° |
| H18 | N1 | C11 | H19 | 0.1° | 0.0° |
| H18 | N1 | C10 | H17 | 0.1° | 0.0° |
| H13 | C7 | C8 | H15 | 60.2° | 60.0° |
| H13 | C7 | C8 | H16 | 179.8° | 180.0° |
| H13 | C7 | N | H12 | 172.5° | 64.0° |
| H14 | C7 | C8 | H15 | 59.5° | 180.0° |
| H14 | C7 | C8 | H16 | 60.5° | 60.0° |
| H14 | C7 | N | H12 | 52.9° | 176.1° |
| H5 | C1 | C2 | H7 | 57.3° | 180.0° |
| H5 | C1 | C2 | H8 | 61.7° | 60.0° |
| H5 | C1 | C | H | 55.1° | 179.9° |
| H6 | C1 | C2 | H7 | 176.6° | 60.0° |
| H6 | C1 | C2 | H8 | 57.7° | 60.0° |
| H6 | C1 | C | H | 174.4° | 60.0° |
| H1 | C6 | C12 | H20 | 69.6° | 59.9° |
| H1 | C6 | C12 | H21 | 50.0° | 60.2° |
| H1 | C6 | N | H12 | 162.5° | 121.0° |
| H10 | C4 | H11 | H9 | 120.0° | 120.0° |
| H41 | C26 | C25 | H39 | 153.6° | 180.0° |
| H41 | C26 | C25 | H40 | 35.4° | 59.9° |
| H42 | C26 | C25 | H39 | 87.5° | 59.9° |
| H42 | C26 | C25 | H40 | 154.3° | 180.0° |
| H39 | C25 | C23 | H3 | 56.3° | 175.0° |
| H40 | C25 | C23 | H3 | 174.4° | 64.9° |
| H3 | C23 | C24 | H36 | 61.4° | 55.8° |
| H3 | C23 | C24 | H37 | 178.6° | 64.1° |
| H3 | C23 | C24 | H38 | 58.7° | 175.8° |
| H3 | C23 | C22 | H2 | 176.9° | 175.2° |
| H36 | C24 | H37 | H38 | 120.0° | 120.0° |
| H2 | C22 | C21 | H34 | 148.1° | 3.6° |
| H2 | C22 | C21 | H35 | 27.4° | 125.1° |
| H28 | C18 | H29 | H30 | 120.0° | 120.1° |
| H26 | C16 | C15 | H24 | 52.8° | 56.4° |
| H26 | C16 | C15 | H25 | 171.8° | 62.7° |
| H27 | C16 | C15 | H24 | 66.0° | 177.5° |
| H27 | C16 | C15 | H25 | 53.0° | 58.4° |
| H24 | C15 | C14 | H23 | 53.1° | 174.8° |
| H25 | C15 | C14 | H23 | 172.1° | 55.8° |
| H23 | C14 | C13 | H22 | 174.6° | 178.9° |
| H34 | C21 | C20 | H32 | 8.7° | 23.2° |
| H34 | C21 | C20 | H33 | 113.3° | 146.3° |
| H35 | C21 | C20 | H32 | 129.5° | 98.4° |
| H35 | C21 | C20 | H33 | 7.5° | 24.7° |
| H32 | C20 | C19 | H31 | 164.5° | 42.7° |
| H33 | C20 | C19 | H31 | 42.5° | 165.9° |
| H31 | C19 | C13 | H22 | 178.5° | 175.2° |
| H22 | C13 | C12 | H20 | 58.5° | 59.7° |
| H22 | C13 | C12 | H21 | 178.1° | 179.8° |
| H45 | C28 | C | H | 55.4° | 60.0° |
| H46 | C28 | C | H | 174.6° | 180.0° |
| H | C | O | H4 | 60.5° | 60.0° |
