A1JOP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.34Å | 1.31Å | |
| C | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | C3 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.55Å | 1.55Å | |
| C6 | C7 | sing | 1.55Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.52Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| N | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C17 | sing | 1.53Å | 1.56Å | |
| O2 | C17 | sing | 1.43Å | 1.44Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| O3 | C19 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C17 | C22 | sing | 1.53Å | 1.58Å | |
| C23 | C22 | sing | 1.53Å | 1.55Å | |
| C22 | C24 | sing | 1.53Å | 1.56Å | |
| C9 | C24 | sing | 1.54Å | 1.55Å | |
| C24 | C25 | sing | 1.52Å | 1.54Å | |
| C25 | C26 | sing | 1.54Å | 1.54Å | |
| C26 | C27 | sing | 1.52Å | 1.55Å | |
| C27 | C5 | sing | 1.52Å | 1.56Å | |
| C8 | C27 | sing | 1.55Å | 1.55Å | |
| C28 | C27 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| O3 | H31 | sing | 0.97Å | 0.95Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | 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 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| O2 | H27 | sing | 0.97Å | 0.95Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| N | H19 | sing | 1.01Å | 1.00Å | |
| N | C12 | sing | 1.47Å | 36.31Å | |
| C12 | C13 | sing | 1.53Å | 0.00Å | |
| C13 | C30 | sing | 1.51Å | 0.00Å | |
| C30 | N1 | doub | 1.30Å | 0.00Å | |
| N1 | C15 | sing | 1.35Å | 0.00Å | |
| C15 | N2 | doub | 1.29Å | 0.00Å | |
| N2 | C29 | sing | 1.47Å | 0.00Å | |
| C29 | C30 | sing | 1.52Å | 0.00Å | |
| C12 | H20 | sing | 1.09Å | 0.00Å | |
| C12 | H21 | sing | 1.09Å | 0.00Å | |
| C13 | H22 | sing | 1.09Å | 0.00Å | |
| C13 | H23 | sing | 1.09Å | 0.00Å | |
| C15 | H24 | sing | 1.08Å | 0.00Å | |
| C29 | H25 | sing | 1.09Å | 0.00Å | |
| C29 | H26 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | O1 | 124.0° | 120.0° |
| O | C | C1 | 111.4° | 120.0° |
| C | O | H | 109.5° | 117.0° |
| O1 | C | C1 | 124.6° | 120.0° |
| C | C1 | C2 | 115.2° | 109.5° |
| C | C1 | H1 | 108.0° | 109.4° |
| C | C1 | H2 | 108.0° | 109.5° |
| C1 | C2 | C3 | 116.3° | 109.5° |
| C2 | C1 | H1 | 108.0° | 109.5° |
| C2 | C1 | H2 | 108.0° | 109.5° |
| C1 | C2 | H3 | 107.7° | 109.5° |
| C1 | C2 | H4 | 107.8° | 109.5° |
| C2 | C3 | C4 | 110.4° | 109.5° |
| C2 | C3 | C5 | 109.4° | 109.5° |
| C3 | C2 | H3 | 107.7° | 109.5° |
| C3 | C2 | H4 | 107.7° | 109.4° |
| C2 | C3 | H5 | 107.7° | 109.5° |
| C4 | C3 | C5 | 113.5° | 109.5° |
| C4 | C3 | H5 | 107.9° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C5 | C6 | 111.4° | 110.2° |
| C3 | C5 | C27 | 120.7° | 110.3° |
| C5 | C3 | H5 | 107.8° | 109.5° |
| C3 | C5 | H9 | 106.7° | 110.2° |
| C5 | C6 | C7 | 107.5° | 106.4° |
| C6 | C5 | C27 | 104.0° | 105.3° |
| C6 | C5 | H9 | 106.6° | 110.3° |
| C5 | C6 | H10 | 110.0° | 110.1° |
| C5 | C6 | H11 | 109.9° | 110.1° |
| C6 | C7 | C8 | 102.8° | 102.9° |
| C7 | C6 | H10 | 110.0° | 110.0° |
| C7 | C6 | H11 | 110.0° | 110.1° |
| C6 | C7 | H12 | 111.1° | 110.8° |
| C6 | C7 | H13 | 111.1° | 110.7° |
| C7 | C8 | C9 | 119.1° | 115.9° |
| C7 | C8 | C27 | 103.7° | 101.7° |
| C7 | C8 | H14 | 106.4° | 111.0° |
| C8 | C7 | H12 | 111.1° | 110.7° |
| C8 | C7 | H13 | 111.1° | 110.7° |
| C8 | C9 | C10 | 110.6° | 110.4° |
| C8 | C9 | C24 | 109.9° | 107.2° |
| C9 | C8 | C27 | 114.2° | 107.0° |
| C9 | C8 | H14 | 106.3° | 110.4° |
| C8 | C9 | H15 | 108.3° | 109.7° |
| C9 | C10 | C11 | 114.3° | 109.5° |
| C10 | C9 | C24 | 111.1° | 109.2° |
| C10 | C9 | H15 | 108.4° | 109.7° |
| C9 | C10 | H16 | 108.2° | 109.5° |
| C9 | C10 | H17 | 108.3° | 109.5° |
| C10 | C11 | N | 109.0° | 109.5° |
| C10 | C11 | C17 | 111.6° | 109.5° |
| C10 | C11 | H18 | 106.4° | 109.5° |
| C11 | C10 | H16 | 108.2° | 109.5° |
| C11 | C10 | H17 | 108.3° | 109.4° |
| N | C11 | C17 | 115.7° | 109.4° |
| N | C11 | H18 | 107.3° | 109.5° |
| C11 | N | H19 | 109.8° | 111.0° |
| C11 | N | C12 | 108.4° | 111.0° |
| C11 | C17 | O2 | 106.7° | 109.3° |
| C11 | C17 | C18 | 113.5° | 109.5° |
| C11 | C17 | C22 | 111.8° | 109.6° |
| C17 | C11 | H18 | 106.2° | 109.4° |
| O2 | C17 | C18 | 104.5° | 109.5° |
| O2 | C17 | C22 | 108.4° | 109.4° |
| C17 | O2 | H27 | 109.5° | 114.0° |
| C17 | C18 | C19 | 111.8° | 109.5° |
| C18 | C17 | C22 | 111.4° | 109.5° |
| C17 | C18 | H28 | 108.9° | 109.4° |
| C17 | C18 | H29 | 108.9° | 109.5° |
| C18 | C19 | O3 | 110.2° | 109.5° |
| C18 | C19 | C20 | 111.1° | 109.5° |
| C18 | C19 | H30 | 108.0° | 109.4° |
| C19 | C18 | H28 | 108.9° | 109.4° |
| C19 | C18 | H29 | 108.9° | 109.5° |
| O3 | C19 | C20 | 110.1° | 109.5° |
| C19 | O3 | H31 | 109.5° | 113.9° |
| O3 | C19 | H30 | 109.3° | 109.5° |
| C19 | C20 | C21 | 111.1° | 109.5° |
| C19 | C20 | H32 | 109.1° | 109.5° |
| C19 | C20 | H33 | 109.1° | 109.5° |
| C20 | C19 | H30 | 108.1° | 109.5° |
| C20 | C21 | C22 | 113.3° | 109.5° |
| C20 | C21 | H34 | 108.5° | 109.5° |
| C20 | C21 | H35 | 108.5° | 109.5° |
| C21 | C20 | H32 | 109.1° | 109.5° |
| C21 | C20 | H33 | 109.1° | 109.4° |
| C21 | C22 | C17 | 107.7° | 109.5° |
| C21 | C22 | C23 | 107.1° | 109.5° |
| C21 | C22 | C24 | 111.7° | 109.4° |
| C22 | C21 | H34 | 108.5° | 109.4° |
| C22 | C21 | H35 | 108.5° | 109.5° |
| C17 | C22 | C23 | 111.5° | 109.5° |
| C17 | C22 | C24 | 108.6° | 109.4° |
| C23 | C22 | C24 | 110.3° | 109.5° |
| C22 | C23 | H36 | 109.5° | 109.4° |
| C22 | C23 | H37 | 109.5° | 109.4° |
| C22 | C23 | H38 | 109.5° | 109.4° |
| C22 | C24 | C9 | 111.4° | 109.2° |
| C22 | C24 | C25 | 114.1° | 110.0° |
| C22 | C24 | H39 | 105.9° | 108.8° |
| C9 | C24 | C25 | 112.6° | 111.6° |
| C9 | C24 | H39 | 106.1° | 108.2° |
| C24 | C9 | H15 | 108.3° | 110.6° |
| C24 | C25 | C26 | 112.6° | 111.4° |
| C24 | C25 | H40 | 108.7° | 109.1° |
| C24 | C25 | H41 | 108.7° | 109.0° |
| C25 | C24 | H39 | 106.1° | 109.0° |
| C25 | C26 | C27 | 113.4° | 107.3° |
| C25 | C26 | H42 | 108.5° | 109.9° |
| C25 | C26 | H43 | 108.5° | 110.0° |
| C26 | C25 | H40 | 108.7° | 109.1° |
| C26 | C25 | H41 | 108.7° | 109.1° |
| C26 | C27 | C5 | 117.6° | 116.5° |
| C26 | C27 | C8 | 106.8° | 107.4° |
| C26 | C27 | C28 | 109.7° | 109.7° |
| C27 | C26 | H42 | 108.5° | 109.9° |
| C27 | C26 | H43 | 108.5° | 109.9° |
| C5 | C27 | C8 | 99.2° | 103.3° |
| C5 | C27 | C28 | 111.0° | 109.8° |
| C27 | C5 | H9 | 106.6° | 110.4° |
| C8 | C27 | C28 | 112.0° | 109.8° |
| C27 | C8 | H14 | 106.2° | 110.5° |
| C27 | C28 | H44 | 109.5° | 109.5° |
| C27 | C28 | H45 | 109.4° | 109.5° |
| C27 | C28 | H46 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.4° |
| H6 | C4 | H7 | 109.4° | 109.5° |
| H6 | C4 | H8 | 109.5° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 110.1° |
| H44 | C28 | H45 | 109.5° | 109.4° |
| H44 | C28 | H46 | 109.5° | 109.5° |
| H45 | C28 | H46 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.4° | 110.8° |
| H42 | C26 | H43 | 109.5° | 109.9° |
| H40 | C25 | H41 | 109.5° | 109.1° |
| H36 | C23 | H37 | 109.4° | 109.5° |
| H36 | C23 | H38 | 109.4° | 109.5° |
| H37 | C23 | H38 | 109.5° | 109.5° |
| H34 | C21 | H35 | 109.4° | 109.5° |
| H32 | C20 | H33 | 109.4° | 109.5° |
| H28 | C18 | H29 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H19 | N | C12 | 109.7° | 111.0° |
| N | C12 | C13 | 90.0° | 109.4° |
| N | C12 | H20 | 90.0° | 109.5° |
| N | C12 | H21 | 90.0° | 109.4° |
| C12 | C13 | C30 | 90.0° | 109.5° |
| C13 | C12 | H20 | 90.0° | 109.5° |
| C13 | C12 | H21 | 90.0° | 109.5° |
| C12 | C13 | H22 | 90.0° | 109.5° |
| C12 | C13 | H23 | 90.0° | 109.5° |
| C13 | C30 | N1 | 90.0° | 127.3° |
| C13 | C30 | C29 | 90.0° | 127.3° |
| C30 | C13 | H22 | 90.0° | 109.5° |
| C30 | C13 | H23 | 90.0° | 109.5° |
| C30 | N1 | C15 | 90.0° | 112.1° |
| N1 | C30 | C29 | 90.0° | 105.4° |
| N1 | C15 | N2 | 90.0° | 113.0° |
| N1 | C15 | H24 | 90.0° | 123.5° |
| C15 | N2 | C29 | 90.0° | 106.3° |
| N2 | C15 | H24 | 90.0° | 123.5° |
| N2 | C29 | C30 | 90.0° | 103.2° |
| N2 | C29 | H25 | 90.0° | 110.7° |
| N2 | C29 | H26 | 90.0° | 110.7° |
| C30 | C29 | H25 | 90.0° | 111.0° |
| C30 | C29 | H26 | 90.0° | 110.4° |
| H20 | C12 | H21 | 90.0° | 109.5° |
| H22 | C13 | H23 | 90.0° | 109.5° |
| H25 | C29 | H26 | 90.0° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | O1 | C1 | 179.2° | 179.9° |
| O | C | C1 | C2 | 143.5° | 180.0° |
| O | C | C1 | H1 | 95.6° | 60.0° |
| O | C | C1 | H2 | 22.7° | 59.9° |
| O1 | C | C1 | C2 | 37.2° | 0.1° |
| O1 | C | C1 | H1 | 83.7° | 120.1° |
| O1 | C | C1 | H2 | 158.0° | 120.0° |
| O1 | C | O | H | 0.0° | 0.1° |
| C | C1 | C2 | H1 | 120.9° | 119.9° |
| C | C1 | C2 | H2 | 120.8° | 120.1° |
| C | C1 | C2 | C3 | 154.0° | 180.0° |
| C | C1 | H1 | H2 | 117.4° | 120.0° |
| C | C1 | C2 | H3 | 85.0° | 59.9° |
| C | C1 | C2 | H4 | 33.0° | 60.0° |
| C1 | C | O | H | 179.3° | 180.0° |
| C1 | C2 | C3 | H3 | 121.0° | 120.1° |
| C1 | C2 | C3 | H4 | 121.0° | 120.0° |
| C1 | C2 | C3 | C4 | 47.8° | 65.0° |
| C1 | C2 | C3 | C5 | 173.3° | 175.0° |
| C2 | C1 | H1 | H2 | 117.4° | 120.0° |
| C1 | C2 | H3 | H4 | 116.9° | 120.0° |
| C1 | C2 | C3 | H5 | 69.8° | 55.0° |
| C2 | C3 | C4 | C5 | 123.3° | 120.0° |
| C2 | C3 | C4 | H5 | 117.4° | 120.0° |
| C2 | C3 | C5 | H5 | 116.8° | 120.0° |
| C2 | C3 | C5 | C6 | 52.9° | 61.5° |
| C2 | C3 | C5 | C27 | 175.3° | 177.3° |
| C3 | C2 | C1 | H1 | 33.2° | 60.0° |
| C3 | C2 | C1 | H2 | 85.1° | 60.0° |
| C3 | C2 | H3 | H4 | 116.9° | 119.9° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | H7 | 60.0° | 60.0° |
| C2 | C3 | C4 | H8 | 60.0° | 60.1° |
| C2 | C3 | C5 | H9 | 63.1° | 60.5° |
| C4 | C3 | C5 | H5 | 119.4° | 120.0° |
| C4 | C3 | C5 | C6 | 176.7° | 178.5° |
| C4 | C3 | C5 | C27 | 60.9° | 62.7° |
| C4 | C3 | C2 | H3 | 73.2° | 55.0° |
| C4 | C3 | C2 | H4 | 168.8° | 175.0° |
| C3 | C4 | H6 | H7 | 120.0° | 120.0° |
| C3 | C4 | H6 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C4 | C3 | C5 | H9 | 60.8° | 59.5° |
| C3 | C5 | C6 | C27 | 131.6° | 119.0° |
| C3 | C5 | C6 | H9 | 116.0° | 121.9° |
| C3 | C5 | C6 | C7 | 147.9° | 122.4° |
| C3 | C5 | C27 | C26 | 81.1° | 94.3° |
| C3 | C5 | C27 | H9 | 121.7° | 122.0° |
| C3 | C5 | C27 | C8 | 164.3° | 148.2° |
| C3 | C5 | C27 | C28 | 46.4° | 31.2° |
| C5 | C3 | C2 | H3 | 52.3° | 65.0° |
| C5 | C3 | C2 | H4 | 65.7° | 54.9° |
| C5 | C3 | C4 | H6 | 56.8° | 60.0° |
| C5 | C3 | C4 | H7 | 176.7° | 180.0° |
| C5 | C3 | C4 | H8 | 63.3° | 60.0° |
| C3 | C5 | C6 | H10 | 92.4° | 118.4° |
| C3 | C5 | C6 | H11 | 28.2° | 3.2° |
| C5 | C6 | C7 | H10 | 119.7° | 119.2° |
| C5 | C6 | C7 | H11 | 119.7° | 119.3° |
| C5 | C6 | C7 | C8 | 13.1° | 23.9° |
| C6 | C5 | C27 | C26 | 153.1° | 146.8° |
| C6 | C5 | C27 | H9 | 112.4° | 119.0° |
| C6 | C5 | C27 | C8 | 38.5° | 29.3° |
| C6 | C5 | C27 | C28 | 79.4° | 87.8° |
| C6 | C5 | C3 | H5 | 63.9° | 58.6° |
| C5 | C6 | H10 | H11 | 120.9° | 121.5° |
| C5 | C6 | C7 | H12 | 132.1° | 142.3° |
| C5 | C6 | C7 | H13 | 105.8° | 94.4° |
| C6 | C7 | C8 | H12 | 118.9° | 118.4° |
| C6 | C7 | C8 | H13 | 118.9° | 118.3° |
| C6 | C7 | C8 | C9 | 166.5° | 157.2° |
| C7 | C6 | C5 | C27 | 16.3° | 3.5° |
| C6 | C7 | C8 | C27 | 38.2° | 41.6° |
| C7 | C6 | C5 | H9 | 96.1° | 115.6° |
| C7 | C6 | H10 | H11 | 120.9° | 121.5° |
| C6 | C7 | C8 | H14 | 73.6° | 76.0° |
| C6 | C7 | H12 | H13 | 123.1° | 123.3° |
| C7 | C8 | C9 | C27 | 123.2° | 112.5° |
| C7 | C8 | C9 | H14 | 119.9° | 127.2° |
| C7 | C8 | C9 | C10 | 56.6° | 64.1° |
| C7 | C8 | C9 | C24 | 179.7° | 177.1° |
| C7 | C8 | C27 | C26 | 170.5° | 168.1° |
| C7 | C8 | C27 | C5 | 47.8° | 44.4° |
| C7 | C8 | C27 | H14 | 111.9° | 117.9° |
| C7 | C8 | C27 | C28 | 69.4° | 72.6° |
| C8 | C7 | C6 | H10 | 106.5° | 95.3° |
| C8 | C7 | C6 | H11 | 132.8° | 143.2° |
| C8 | C7 | H12 | H13 | 123.1° | 123.2° |
| C7 | C8 | C9 | H15 | 62.1° | 56.9° |
| C8 | C9 | C10 | C24 | 122.4° | 117.6° |
| C8 | C9 | C10 | H15 | 118.7° | 121.0° |
| C8 | C9 | C10 | C11 | 174.9° | 178.1° |
| C8 | C9 | C24 | C22 | 179.4° | 179.8° |
| C8 | C9 | C24 | H15 | 118.2° | 119.6° |
| C8 | C9 | C24 | C25 | 50.9° | 58.0° |
| C9 | C8 | C27 | C26 | 58.3° | 69.9° |
| C9 | C8 | C27 | C5 | 179.0° | 166.3° |
| C9 | C8 | C27 | H14 | 116.9° | 120.2° |
| C9 | C8 | C27 | C28 | 61.8° | 49.3° |
| C9 | C8 | C7 | H12 | 74.6° | 84.4° |
| C9 | C8 | C7 | H13 | 47.5° | 38.9° |
| C8 | C9 | C24 | H39 | 64.7° | 61.9° |
| C8 | C9 | C10 | H16 | 54.2° | 58.1° |
| C8 | C9 | C10 | H17 | 64.3° | 61.9° |
| C9 | C10 | C11 | H16 | 120.7° | 120.0° |
| C9 | C10 | C11 | H17 | 120.7° | 120.0° |
| C9 | C10 | C11 | N | 78.5° | 59.9° |
| C9 | C10 | C11 | C17 | 50.6° | 60.1° |
| C10 | C9 | C24 | C22 | 56.6° | 60.6° |
| C10 | C9 | C24 | H15 | 119.0° | 120.8° |
| C10 | C9 | C24 | C25 | 173.7° | 177.6° |
| C10 | C9 | C8 | C27 | 179.9° | 176.6° |
| C10 | C9 | C8 | H14 | 63.3° | 63.1° |
| C10 | C9 | C24 | H39 | 58.1° | 57.7° |
| C9 | C10 | C11 | H18 | 166.1° | 180.0° |
| C9 | C10 | H16 | H17 | 117.8° | 120.0° |
| C10 | C11 | N | C17 | 126.8° | 120.0° |
| C10 | C11 | N | H18 | 114.9° | 120.1° |
| C10 | C11 | C17 | H18 | 115.6° | 120.0° |
| C10 | C11 | C17 | O2 | 65.8° | 60.2° |
| C10 | C11 | C17 | C18 | 179.7° | 179.9° |
| C10 | C11 | C17 | C22 | 52.6° | 59.7° |
| C11 | C10 | C9 | C24 | 52.5° | 60.5° |
| C11 | C10 | C9 | H15 | 66.4° | 60.8° |
| C11 | C10 | H16 | H17 | 117.8° | 119.9° |
| C10 | C11 | N | H19 | 9.9° | 9.7° |
| C10 | C11 | N | C12 | 110.0° | 133.6° |
| N | C11 | C17 | H18 | 118.9° | 120.0° |
| N | C11 | C17 | O2 | 168.7° | 179.8° |
| N | C11 | C17 | C18 | 54.2° | 59.8° |
| N | C11 | C17 | C22 | 72.9° | 60.3° |
| N | C11 | C10 | H16 | 160.8° | 179.9° |
| N | C11 | C10 | H17 | 42.3° | 60.1° |
| C11 | N | H19 | C12 | 119.0° | 123.9° |
| C11 | N | C12 | C13 | 90.0° | 180.0° |
| C11 | N | C12 | H20 | 90.0° | 60.0° |
| C11 | N | C12 | H21 | 90.0° | 60.0° |
| C11 | C17 | O2 | C18 | 120.5° | 120.0° |
| C11 | C17 | O2 | C22 | 120.6° | 120.0° |
| C11 | C17 | C18 | C22 | 127.3° | 120.2° |
| C11 | C17 | C18 | C19 | 176.8° | 179.9° |
| C11 | C17 | C22 | C21 | 177.5° | 179.9° |
| C11 | C17 | C22 | C23 | 65.3° | 60.0° |
| C11 | C17 | C22 | C24 | 56.5° | 60.0° |
| C11 | C17 | C18 | H28 | 56.5° | 60.2° |
| C11 | C17 | C18 | H29 | 62.9° | 59.8° |
| C11 | C17 | O2 | H27 | 180.0° | 60.0° |
| C17 | C11 | C10 | H16 | 70.1° | 59.9° |
| C17 | C11 | C10 | H17 | 171.4° | 179.9° |
| C17 | C11 | N | H19 | 116.9° | 129.7° |
| C17 | C11 | N | C12 | 123.2° | 106.4° |
| O2 | C17 | C18 | C22 | 116.9° | 119.9° |
| O2 | C17 | C18 | C19 | 61.0° | 60.0° |
| O2 | C17 | C22 | C21 | 60.2° | 60.1° |
| O2 | C17 | C22 | C23 | 177.4° | 179.8° |
| O2 | C17 | C22 | C24 | 60.9° | 59.9° |
| O2 | C17 | C18 | H28 | 59.4° | 179.9° |
| O2 | C17 | C18 | H29 | 178.7° | 60.1° |
| O2 | C17 | C11 | H18 | 49.8° | 59.9° |
| C17 | C18 | C19 | H28 | 120.3° | 119.9° |
| C17 | C18 | C19 | H29 | 120.3° | 120.1° |
| C17 | C18 | C19 | O3 | 178.2° | 180.0° |
| C17 | C18 | C19 | C20 | 55.8° | 60.0° |
| C18 | C17 | C22 | C21 | 54.3° | 59.9° |
| C18 | C17 | C22 | C23 | 62.9° | 60.1° |
| C18 | C17 | C22 | C24 | 175.3° | 179.9° |
| C17 | C18 | C19 | H30 | 62.6° | 60.0° |
| C17 | C18 | H28 | H29 | 119.0° | 120.0° |
| C18 | C17 | O2 | H27 | 59.5° | 59.9° |
| C18 | C17 | C11 | H18 | 64.7° | 60.1° |
| C18 | C19 | O3 | C20 | 122.9° | 120.0° |
| C18 | C19 | O3 | H30 | 118.5° | 120.0° |
| C18 | C19 | C20 | H30 | 118.3° | 119.9° |
| C18 | C19 | C20 | C21 | 55.8° | 60.0° |
| C19 | C18 | C17 | C22 | 55.9° | 59.9° |
| C18 | C19 | O3 | H31 | 180.0° | 180.0° |
| C18 | C19 | C20 | H32 | 176.1° | 60.0° |
| C18 | C19 | C20 | H33 | 64.5° | 179.9° |
| C19 | C18 | H28 | H29 | 118.9° | 120.0° |
| O3 | C19 | C20 | H30 | 119.3° | 120.0° |
| O3 | C19 | C20 | C21 | 178.2° | 180.0° |
| O3 | C19 | C20 | H32 | 61.5° | 60.0° |
| O3 | C19 | C20 | H33 | 57.9° | 60.0° |
| O3 | C19 | C18 | H28 | 61.5° | 60.0° |
| O3 | C19 | C18 | H29 | 57.8° | 59.9° |
| C19 | C20 | C21 | H32 | 120.3° | 120.0° |
| C19 | C20 | C21 | H33 | 120.3° | 120.0° |
| C19 | C20 | C21 | C22 | 57.7° | 60.0° |
| C20 | C19 | O3 | H31 | 57.0° | 60.0° |
| C19 | C20 | C21 | H34 | 62.9° | 180.0° |
| C19 | C20 | C21 | H35 | 178.2° | 60.0° |
| C19 | C20 | H32 | H33 | 119.2° | 120.1° |
| C20 | C19 | C18 | H28 | 176.1° | 60.0° |
| C20 | C19 | C18 | H29 | 64.5° | 179.9° |
| C20 | C21 | C22 | H34 | 120.6° | 120.0° |
| C20 | C21 | C22 | H35 | 120.6° | 120.0° |
| C20 | C21 | C22 | C17 | 55.8° | 59.9° |
| C20 | C21 | C22 | C23 | 64.3° | 60.1° |
| C20 | C21 | C22 | C24 | 174.9° | 179.9° |
| C20 | C21 | H34 | H35 | 118.3° | 120.0° |
| C21 | C20 | H32 | H33 | 119.2° | 119.9° |
| C21 | C20 | C19 | H30 | 62.5° | 59.9° |
| C21 | C22 | C17 | C23 | 117.2° | 120.1° |
| C21 | C22 | C17 | C24 | 121.1° | 119.9° |
| C21 | C22 | C23 | C24 | 121.7° | 120.0° |
| C21 | C22 | C24 | C9 | 177.1° | 179.7° |
| C21 | C22 | C24 | C25 | 54.1° | 56.9° |
| C21 | C22 | C24 | H39 | 62.2° | 62.4° |
| C21 | C22 | C23 | H36 | 180.0° | 48.2° |
| C21 | C22 | C23 | H37 | 60.0° | 71.8° |
| C21 | C22 | C23 | H38 | 60.0° | 168.2° |
| C22 | C21 | H34 | H35 | 118.3° | 120.0° |
| C22 | C21 | C20 | H32 | 177.9° | 60.0° |
| C22 | C21 | C20 | H33 | 62.6° | 180.0° |
| C17 | C22 | C23 | C24 | 120.7° | 120.0° |
| C17 | C22 | C24 | C9 | 58.5° | 60.4° |
| C17 | C22 | C24 | C25 | 172.6° | 176.8° |
| C17 | C22 | C24 | H39 | 56.4° | 57.6° |
| C17 | C22 | C23 | H36 | 62.4° | 168.2° |
| C17 | C22 | C23 | H37 | 177.6° | 48.2° |
| C17 | C22 | C23 | H38 | 57.6° | 71.8° |
| C17 | C22 | C21 | H34 | 64.8° | 179.9° |
| C17 | C22 | C21 | H35 | 176.3° | 60.1° |
| C22 | C17 | C18 | H28 | 176.2° | 60.0° |
| C22 | C17 | C18 | H29 | 64.4° | 180.0° |
| C22 | C17 | O2 | H27 | 59.4° | 180.0° |
| C22 | C17 | C11 | H18 | 168.2° | 179.7° |
| C23 | C22 | C24 | C9 | 63.9° | 59.6° |
| C23 | C22 | C24 | C25 | 64.9° | 63.2° |
| C23 | C22 | C24 | H39 | 178.8° | 177.6° |
| C22 | C23 | H36 | H37 | 120.0° | 119.9° |
| C22 | C23 | H36 | H38 | 120.0° | 119.9° |
| C22 | C23 | H37 | H38 | 120.0° | 120.0° |
| C23 | C22 | C21 | H34 | 175.2° | 59.9° |
| C23 | C22 | C21 | H35 | 56.3° | 179.9° |
| C22 | C24 | C9 | C25 | 129.7° | 121.8° |
| C22 | C24 | C9 | H39 | 114.7° | 118.3° |
| C22 | C24 | C25 | H39 | 116.1° | 119.2° |
| C22 | C24 | C25 | C26 | 178.4° | 176.2° |
| C22 | C24 | C25 | H40 | 61.2° | 55.7° |
| C22 | C24 | C25 | H41 | 57.9° | 63.4° |
| C22 | C24 | C9 | H15 | 62.4° | 60.2° |
| C24 | C22 | C23 | H36 | 58.3° | 71.8° |
| C24 | C22 | C23 | H37 | 61.7° | 168.2° |
| C24 | C22 | C23 | H38 | 178.3° | 48.2° |
| C24 | C22 | C21 | H34 | 54.3° | 60.1° |
| C24 | C22 | C21 | H35 | 64.6° | 59.8° |
| C9 | C24 | C25 | H39 | 115.6° | 119.4° |
| C9 | C24 | C25 | C26 | 50.1° | 54.8° |
| C24 | C9 | C8 | C27 | 57.1° | 64.5° |
| C24 | C9 | C8 | H14 | 59.8° | 55.7° |
| C9 | C24 | C25 | H40 | 170.6° | 65.6° |
| C9 | C24 | C25 | H41 | 70.3° | 175.3° |
| C24 | C9 | C10 | H16 | 68.2° | 59.6° |
| C24 | C9 | C10 | H17 | 173.2° | 179.6° |
| C24 | C25 | C26 | H40 | 120.5° | 120.5° |
| C24 | C25 | C26 | H41 | 120.4° | 120.4° |
| C24 | C25 | C26 | C27 | 53.6° | 57.4° |
| C24 | C25 | C26 | H42 | 67.0° | 176.9° |
| C24 | C25 | C26 | H43 | 174.2° | 62.1° |
| C24 | C25 | H40 | H41 | 118.6° | 119.1° |
| C25 | C24 | C9 | H15 | 67.3° | 61.7° |
| C25 | C26 | C27 | H42 | 120.6° | 119.4° |
| C25 | C26 | C27 | H43 | 120.6° | 119.5° |
| C25 | C26 | C27 | C5 | 165.8° | 179.6° |
| C25 | C26 | C27 | C8 | 55.5° | 64.4° |
| C25 | C26 | C27 | C28 | 66.1° | 54.9° |
| C25 | C26 | H42 | H43 | 118.2° | 121.1° |
| C26 | C25 | H40 | H41 | 118.6° | 119.1° |
| C26 | C25 | C24 | H39 | 65.5° | 64.6° |
| C26 | C27 | C5 | C8 | 114.6° | 117.5° |
| C26 | C27 | C5 | C28 | 127.5° | 125.5° |
| C26 | C27 | C8 | C28 | 120.1° | 119.3° |
| C26 | C27 | C5 | H9 | 40.6° | 27.7° |
| C26 | C27 | C28 | H44 | 180.0° | 67.8° |
| C26 | C27 | C28 | H45 | 60.0° | 52.2° |
| C26 | C27 | C28 | H46 | 60.0° | 172.2° |
| C26 | C27 | C8 | H14 | 58.6° | 50.2° |
| C27 | C26 | H42 | H43 | 118.2° | 121.1° |
| C27 | C26 | C25 | H40 | 174.1° | 63.1° |
| C27 | C26 | C25 | H41 | 66.8° | 177.8° |
| C5 | C27 | C8 | C28 | 117.2° | 117.0° |
| C27 | C5 | C3 | H5 | 58.5° | 57.3° |
| C27 | C5 | C6 | H10 | 136.0° | 122.7° |
| C27 | C5 | C6 | H11 | 103.4° | 115.8° |
| C5 | C27 | C28 | H44 | 48.3° | 61.4° |
| C5 | C27 | C28 | H45 | 71.7° | 178.6° |
| C5 | C27 | C28 | H46 | 168.3° | 58.6° |
| C5 | C27 | C8 | H14 | 64.1° | 73.5° |
| C5 | C27 | C26 | H42 | 45.2° | 61.0° |
| C5 | C27 | C26 | H43 | 73.6° | 60.1° |
| C8 | C27 | C5 | H9 | 73.9° | 89.8° |
| C8 | C27 | C28 | H44 | 61.6° | 174.3° |
| C8 | C27 | C28 | H45 | 178.4° | 65.7° |
| C8 | C27 | C28 | H46 | 58.4° | 54.3° |
| C27 | C8 | C7 | H12 | 157.1° | 160.0° |
| C27 | C8 | C7 | H13 | 80.8° | 76.7° |
| C8 | C27 | C26 | H42 | 65.1° | 176.2° |
| C8 | C27 | C26 | H43 | 176.1° | 55.1° |
| C27 | C8 | C9 | H15 | 61.1° | 55.6° |
| C28 | C27 | C5 | H9 | 168.1° | 153.2° |
| C27 | C28 | H44 | H45 | 120.0° | 120.0° |
| C27 | C28 | H44 | H46 | 120.0° | 120.0° |
| C27 | C28 | H45 | H46 | 120.0° | 120.0° |
| C28 | C27 | C8 | H14 | 178.7° | 169.5° |
| C28 | C27 | C26 | H42 | 173.4° | 64.5° |
| C28 | C27 | C26 | H43 | 54.5° | 174.4° |
| H1 | C1 | C2 | H3 | 154.2° | 60.0° |
| H1 | C1 | C2 | H4 | 87.8° | 180.0° |
| H2 | C1 | C2 | H3 | 35.9° | 180.0° |
| H2 | C1 | C2 | H4 | 153.9° | 60.0° |
| H3 | C2 | C3 | H5 | 169.2° | 175.0° |
| H4 | C2 | C3 | H5 | 51.2° | 65.1° |
| H5 | C3 | C4 | H6 | 62.5° | 60.0° |
| H5 | C3 | C4 | H7 | 57.4° | 60.0° |
| H5 | C3 | C4 | H8 | 177.4° | 180.0° |
| H5 | C3 | C5 | H9 | 179.9° | 179.4° |
| H6 | C4 | H7 | H8 | 120.0° | 120.0° |
| H9 | C5 | C6 | H10 | 23.6° | 3.6° |
| H9 | C5 | C6 | H11 | 144.2° | 125.1° |
| H10 | C6 | C7 | H12 | 12.4° | 23.1° |
| H10 | C6 | C7 | H13 | 134.5° | 146.4° |
| H11 | C6 | C7 | H12 | 108.3° | 98.4° |
| H11 | C6 | C7 | H13 | 13.8° | 24.9° |
| H31 | O3 | C19 | H30 | 61.5° | 60.0° |
| H44 | C28 | H45 | H46 | 120.0° | 119.9° |
| H14 | C8 | C7 | H12 | 45.3° | 42.5° |
| H14 | C8 | C7 | H13 | 167.4° | 165.8° |
| H14 | C8 | C9 | H15 | 177.9° | 175.9° |
| H42 | C26 | C25 | H40 | 53.5° | 56.4° |
| H42 | C26 | C25 | H41 | 172.6° | 62.7° |
| H43 | C26 | C25 | H40 | 65.3° | 177.4° |
| H43 | C26 | C25 | H41 | 53.7° | 58.3° |
| H40 | C25 | C24 | H39 | 55.0° | 174.9° |
| H41 | C25 | C24 | H39 | 174.1° | 55.8° |
| H39 | C24 | C9 | H15 | 177.1° | 178.5° |
| H15 | C9 | C10 | H16 | 172.9° | 179.1° |
| H15 | C9 | C10 | H17 | 54.3° | 59.1° |
| H36 | C23 | H37 | H38 | 120.0° | 120.1° |
| H34 | C21 | C20 | H32 | 57.4° | 60.0° |
| H34 | C21 | C20 | H33 | 176.8° | 60.0° |
| H35 | C21 | C20 | H32 | 61.5° | 180.0° |
| H35 | C21 | C20 | H33 | 58.0° | 60.0° |
| H32 | C20 | C19 | H30 | 57.7° | 179.9° |
| H33 | C20 | C19 | H30 | 177.2° | 60.0° |
| H30 | C19 | C18 | H28 | 57.8° | 179.9° |
| H30 | C19 | C18 | H29 | 177.1° | 60.1° |
| H18 | C11 | C10 | H16 | 45.4° | 60.0° |
| H18 | C11 | C10 | H17 | 73.1° | 59.9° |
| H18 | C11 | N | H19 | 124.8° | 110.4° |
| H18 | C11 | N | C12 | 4.9° | 13.6° |
| H19 | N | C12 | C13 | 90.0° | 56.1° |
| H19 | N | C12 | H20 | 90.0° | 176.1° |
| H19 | N | C12 | H21 | 90.0° | 63.9° |
| N | C12 | C13 | H20 | 90.0° | 120.0° |
| N | C12 | C13 | H21 | 90.0° | 120.0° |
| N | C12 | C13 | C30 | 90.0° | 180.0° |
| N | C12 | H20 | H21 | 90.0° | 120.0° |
| N | C12 | C13 | H22 | 90.0° | 60.0° |
| N | C12 | C13 | H23 | 90.0° | 60.0° |
| C12 | C13 | C30 | H22 | 90.0° | 120.0° |
| C12 | C13 | C30 | H23 | 90.0° | 120.0° |
| C12 | C13 | C30 | N1 | 90.0° | 0.0° |
| C12 | C13 | C30 | C29 | 90.0° | 179.7° |
| C13 | C12 | H20 | H21 | 90.0° | 120.1° |
| C12 | C13 | H22 | H23 | 90.0° | 120.0° |
| C13 | C30 | N1 | C29 | 90.0° | 179.8° |
| C13 | C30 | N1 | C15 | 90.0° | 180.0° |
| C13 | C30 | C29 | N2 | 90.0° | 179.9° |
| C30 | C13 | C12 | H20 | 90.0° | 60.0° |
| C30 | C13 | C12 | H21 | 90.0° | 60.0° |
| C30 | C13 | H22 | H23 | 90.0° | 120.0° |
| C13 | C30 | C29 | H25 | 90.0° | 61.6° |
| C13 | C30 | C29 | H26 | 90.0° | 61.6° |
| C30 | N1 | C15 | N2 | 90.0° | 0.0° |
| N1 | C30 | C29 | N2 | 90.0° | 0.3° |
| N1 | C30 | C13 | H22 | 90.0° | 120.0° |
| N1 | C30 | C13 | H23 | 90.0° | 120.0° |
| C30 | N1 | C15 | H24 | 90.0° | 180.0° |
| N1 | C30 | C29 | H25 | 90.0° | 118.2° |
| N1 | C30 | C29 | H26 | 90.0° | 118.6° |
| N1 | C15 | N2 | H24 | 90.0° | 180.0° |
| N1 | C15 | N2 | C29 | 90.0° | 0.2° |
| C15 | N1 | C30 | C29 | 90.0° | 0.2° |
| C15 | N2 | C29 | C30 | 90.0° | 0.3° |
| C15 | N2 | C29 | H25 | 90.0° | 118.4° |
| C15 | N2 | C29 | H26 | 90.0° | 118.4° |
| N2 | C29 | C30 | H25 | 90.0° | 118.5° |
| N2 | C29 | C30 | H26 | 90.0° | 118.3° |
| C29 | N2 | C15 | H24 | 90.0° | 179.8° |
| N2 | C29 | H25 | H26 | 90.0° | 123.1° |
| C29 | C30 | C13 | H22 | 90.0° | 59.7° |
| C29 | C30 | C13 | H23 | 90.0° | 60.3° |
| C30 | C29 | H25 | H26 | 90.0° | 123.0° |
| H20 | C12 | C13 | H22 | 90.0° | NaN° |
| H20 | C12 | C13 | H23 | 90.0° | 60.0° |
| H21 | C12 | C13 | H22 | 90.0° | 60.0° |
| H21 | C12 | C13 | H23 | 90.0° | 179.9° |
