A1JBO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C71 | C61 | sing | 1.53Å | 1.54Å | |
| C71 | O71 | sing | 1.43Å | 1.45Å | |
| C61 | O61 | sing | 1.43Å | 1.45Å | |
| C61 | C51 | sing | 1.53Å | 1.54Å | |
| O41 | C41 | sing | 1.43Å | 1.43Å | |
| C51 | C41 | sing | 1.53Å | 1.52Å | |
| C51 | O51 | sing | 1.43Å | 1.45Å | |
| C41 | C31 | sing | 1.53Å | 1.50Å | |
| F2 | C10 | sing | 1.40Å | 1.33Å | |
| O51 | C11 | sing | 1.43Å | 1.43Å | |
| O31 | C31 | sing | 1.43Å | 1.43Å | |
| C31 | C21 | sing | 1.53Å | 1.51Å | |
| O2 | C2 | sing | 1.43Å | 1.45Å | |
| C10 | F3 | sing | 1.40Å | 1.33Å | |
| C10 | C12 | sing | 1.51Å | 1.54Å | |
| C10 | F1 | sing | 1.40Å | 1.34Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| N1 | C12 | sing | 1.35Å | 1.34Å | |
| N1 | C22 | sing | 1.40Å | 1.42Å | |
| O21 | C21 | sing | 1.43Å | 1.44Å | |
| C12 | O11 | doub | 1.21Å | 1.22Å | |
| C11 | C21 | sing | 1.53Å | 1.54Å | |
| C11 | O3 | sing | 1.43Å | 1.46Å | |
| C9 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| C22 | C32 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.39Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| O1 | C72 | sing | 1.43Å | 1.43Å | |
| C8 | C52 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C72 | C62 | sing | 1.53Å | 1.51Å | |
| C32 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C52 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| C52 | C62 | sing | 1.51Å | 1.50Å | |
| O5 | C5 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | O7 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å | |
| O7 | H15 | sing | 0.97Å | 0.95Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C41 | H17 | sing | 1.09Å | 1.10Å | |
| C51 | H18 | sing | 1.09Å | 1.10Å | |
| C61 | H19 | sing | 1.09Å | 1.10Å | |
| C71 | H20 | sing | 1.09Å | 1.10Å | |
| C71 | H21 | sing | 1.09Å | 1.10Å | |
| O21 | H22 | sing | 0.97Å | 0.95Å | |
| O31 | H23 | sing | 0.97Å | 0.95Å | |
| O41 | H24 | sing | 0.97Å | 0.95Å | |
| O61 | H25 | sing | 0.97Å | 0.95Å | |
| O71 | H26 | sing | 0.97Å | 0.95Å | |
| N1 | H27 | sing | 0.97Å | 1.00Å | |
| C32 | H28 | sing | 1.08Å | 1.08Å | |
| C42 | H29 | sing | 1.08Å | 1.08Å | |
| C62 | H30 | sing | 1.09Å | 1.10Å | |
| C62 | H31 | sing | 1.09Å | 1.10Å | |
| C72 | H32 | sing | 1.09Å | 1.10Å | |
| C72 | H33 | sing | 1.09Å | 1.10Å | |
| C8 | H34 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C61 | C71 | O71 | 112.8° | 109.5° |
| C71 | C61 | O61 | 114.5° | 109.5° |
| C71 | C61 | C51 | 111.2° | 109.4° |
| C71 | C61 | H19 | 107.2° | 109.5° |
| C61 | C71 | H20 | 108.7° | 109.5° |
| C61 | C71 | H21 | 108.7° | 109.5° |
| O71 | C71 | H20 | 108.6° | 109.5° |
| O71 | C71 | H21 | 108.6° | 109.4° |
| C71 | O71 | H26 | 109.5° | 114.0° |
| O61 | C61 | C51 | 108.2° | 109.4° |
| O61 | C61 | H19 | 108.3° | 109.5° |
| C61 | O61 | H25 | 109.5° | 114.0° |
| C61 | C51 | C41 | 105.0° | 109.4° |
| C61 | C51 | O51 | 113.4° | 109.5° |
| C61 | C51 | H18 | 108.2° | 109.5° |
| C51 | C61 | H19 | 107.2° | 109.5° |
| O41 | C41 | C51 | 107.8° | 109.6° |
| O41 | C41 | C31 | 108.9° | 109.6° |
| O41 | C41 | H17 | 110.1° | 109.5° |
| C41 | O41 | H24 | 109.5° | 114.0° |
| C41 | C51 | O51 | 112.3° | 109.4° |
| C51 | C41 | C31 | 111.8° | 109.2° |
| C51 | C41 | H17 | 108.9° | 109.5° |
| C41 | C51 | H18 | 108.4° | 109.5° |
| C51 | O51 | C11 | 112.6° | 114.1° |
| O51 | C51 | H18 | 109.3° | 109.5° |
| C41 | C31 | O31 | 106.5° | 109.6° |
| C41 | C31 | C21 | 109.9° | 109.1° |
| C41 | C31 | H16 | 109.7° | 109.5° |
| C31 | C41 | H17 | 109.2° | 109.5° |
| F2 | C10 | F3 | 106.9° | 109.5° |
| F2 | C10 | C12 | 113.2° | 109.4° |
| F2 | C10 | F1 | 107.9° | 109.4° |
| O51 | C11 | C21 | 110.7° | 109.4° |
| O51 | C11 | O3 | 110.3° | 109.5° |
| O51 | C11 | H10 | 111.3° | 109.5° |
| O31 | C31 | C21 | 110.8° | 109.6° |
| O31 | C31 | H16 | 110.6° | 109.5° |
| C31 | O31 | H23 | 109.5° | 114.0° |
| C31 | C21 | O21 | 105.5° | 109.5° |
| C31 | C21 | C11 | 110.5° | 109.2° |
| C31 | C21 | H11 | 109.0° | 109.5° |
| C21 | C31 | H16 | 109.5° | 109.5° |
| O2 | C2 | C1 | 109.5° | 109.6° |
| O2 | C2 | C3 | 108.6° | 109.5° |
| O2 | C2 | H2 | 109.9° | 109.6° |
| C2 | O2 | H13 | 109.5° | 114.0° |
| F3 | C10 | C12 | 110.8° | 109.5° |
| F3 | C10 | F1 | 107.8° | 109.5° |
| C12 | C10 | F1 | 110.1° | 109.5° |
| C10 | C12 | N1 | 113.7° | 120.0° |
| C10 | C12 | O11 | 118.0° | 120.0° |
| C1 | C2 | C3 | 110.6° | 109.2° |
| C2 | C1 | O1 | 106.3° | 109.5° |
| C2 | C1 | O5 | 109.7° | 109.4° |
| C2 | C1 | H1 | 109.7° | 109.4° |
| C1 | C2 | H2 | 109.2° | 109.5° |
| C2 | C3 | O3 | 108.8° | 109.5° |
| C2 | C3 | C4 | 110.6° | 109.0° |
| C3 | C2 | H2 | 109.0° | 109.5° |
| C2 | C3 | H3 | 109.3° | 109.5° |
| C12 | N1 | C22 | 127.4° | 120.0° |
| N1 | C12 | O11 | 128.2° | 120.0° |
| C12 | N1 | H27 | 116.3° | 120.0° |
| N1 | C22 | C9 | 119.4° | 120.0° |
| N1 | C22 | C32 | 120.9° | 120.1° |
| C22 | N1 | H27 | 116.3° | 120.0° |
| O21 | C21 | C11 | 113.0° | 109.5° |
| O21 | C21 | H11 | 110.1° | 109.5° |
| C21 | O21 | H22 | 109.5° | 114.0° |
| C21 | C11 | O3 | 103.8° | 109.4° |
| C21 | C11 | H10 | 109.6° | 109.5° |
| C11 | C21 | H11 | 108.6° | 109.6° |
| C11 | O3 | C3 | 112.9° | 114.0° |
| O3 | C11 | H10 | 110.9° | 109.5° |
| C22 | C9 | C8 | 119.8° | 119.9° |
| C9 | C22 | C32 | 119.6° | 119.9° |
| C22 | C9 | H9 | 120.1° | 120.1° |
| C9 | C8 | C52 | 121.3° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C9 | C8 | H34 | 119.4° | 119.9° |
| O3 | C3 | C4 | 109.0° | 109.6° |
| O3 | C3 | H3 | 110.3° | 109.6° |
| C22 | C32 | C42 | 119.9° | 119.9° |
| C22 | C32 | H28 | 120.1° | 120.0° |
| O1 | C1 | O5 | 108.8° | 109.5° |
| C1 | O1 | C72 | 113.5° | 114.0° |
| O1 | C1 | H1 | 111.4° | 109.5° |
| C1 | O5 | C5 | 116.0° | 114.0° |
| O5 | C1 | H1 | 110.8° | 109.5° |
| O1 | C72 | C62 | 108.2° | 109.4° |
| O1 | C72 | H32 | 109.8° | 109.4° |
| O1 | C72 | H33 | 109.8° | 109.4° |
| C8 | C52 | C42 | 118.4° | 120.1° |
| C8 | C52 | C62 | 120.4° | 119.9° |
| C52 | C8 | H34 | 119.4° | 120.0° |
| C3 | C4 | C5 | 109.1° | 109.2° |
| C3 | C4 | O4 | 111.3° | 109.5° |
| C4 | C3 | H3 | 108.9° | 109.5° |
| C3 | C4 | H4 | 108.9° | 109.5° |
| C72 | C62 | C52 | 113.2° | 109.4° |
| C72 | C62 | H30 | 108.5° | 109.5° |
| C72 | C62 | H31 | 108.5° | 109.5° |
| C62 | C72 | H32 | 109.8° | 109.5° |
| C62 | C72 | H33 | 109.8° | 109.5° |
| C32 | C42 | C52 | 121.0° | 120.1° |
| C42 | C32 | H28 | 120.0° | 120.0° |
| C32 | C42 | H29 | 119.5° | 119.9° |
| C42 | C52 | C62 | 121.2° | 119.9° |
| C52 | C42 | H29 | 119.5° | 120.0° |
| C52 | C62 | H30 | 108.5° | 109.4° |
| C52 | C62 | H31 | 108.5° | 109.4° |
| O5 | C5 | C4 | 110.1° | 109.4° |
| O5 | C5 | C6 | 108.5° | 109.5° |
| O5 | C5 | H5 | 110.2° | 109.5° |
| C5 | C4 | O4 | 107.5° | 109.5° |
| C4 | C5 | C6 | 110.8° | 109.5° |
| C5 | C4 | H4 | 109.4° | 109.5° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| O4 | C4 | H4 | 110.6° | 109.6° |
| C4 | O4 | H14 | 109.5° | 114.0° |
| C5 | C6 | O6 | 111.9° | 109.4° |
| C5 | C6 | C7 | 109.5° | 109.5° |
| C6 | C5 | H5 | 108.4° | 109.5° |
| C5 | C6 | H12 | 108.4° | 109.5° |
| O6 | C6 | C7 | 108.4° | 109.4° |
| C6 | O6 | H6 | 109.5° | 114.0° |
| O6 | C6 | H12 | 109.9° | 109.4° |
| C6 | C7 | O7 | 109.8° | 109.4° |
| C6 | C7 | H7 | 109.4° | 109.5° |
| C6 | C7 | H8 | 109.4° | 109.4° |
| C7 | C6 | H12 | 108.7° | 109.6° |
| O7 | C7 | H7 | 109.4° | 109.5° |
| O7 | C7 | H8 | 109.4° | 109.5° |
| C7 | O7 | H15 | 109.5° | 113.9° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H20 | C71 | H21 | 109.5° | 109.5° |
| H30 | C62 | H31 | 109.5° | 109.5° |
| H32 | C72 | H33 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C61 | C71 | O71 | H20 | 120.5° | 120.1° |
| C61 | C71 | O71 | H21 | 120.5° | 120.0° |
| C71 | C61 | O61 | C51 | 124.5° | 119.9° |
| C71 | C61 | O61 | H19 | 119.5° | 120.1° |
| C71 | C61 | C51 | H19 | 116.8° | 120.0° |
| C71 | C61 | C51 | C41 | 135.2° | 175.0° |
| C71 | C61 | C51 | O51 | 101.9° | 55.1° |
| C71 | C61 | C51 | H18 | 19.6° | 65.0° |
| C61 | C71 | H20 | H21 | 118.5° | 120.0° |
| C71 | C61 | O61 | H25 | 180.0° | 60.0° |
| C61 | C71 | O71 | H26 | 180.0° | 180.0° |
| O71 | C71 | C61 | O61 | 76.5° | 65.1° |
| O71 | C71 | C61 | C51 | 46.4° | 175.0° |
| O71 | C71 | C61 | H19 | 163.3° | 55.0° |
| O71 | C71 | H20 | H21 | 118.4° | 119.9° |
| O61 | C61 | C51 | H19 | 116.6° | 120.0° |
| O61 | C61 | C51 | C41 | 98.3° | 55.1° |
| O61 | C61 | C51 | O51 | 24.6° | 64.9° |
| O61 | C61 | C51 | H18 | 146.1° | 175.0° |
| O61 | C61 | C71 | H20 | 163.0° | 55.0° |
| O61 | C61 | C71 | H21 | 44.0° | 175.0° |
| C61 | C51 | C41 | O41 | 63.7° | 62.4° |
| C61 | C51 | C41 | O51 | 123.7° | 120.0° |
| C61 | C51 | C41 | H18 | 115.4° | 120.0° |
| C61 | C51 | O51 | H18 | 120.9° | 120.0° |
| C61 | C51 | C41 | C31 | 176.7° | 177.6° |
| C61 | C51 | O51 | C11 | 174.5° | 178.8° |
| C61 | C51 | C41 | H17 | 55.8° | 57.7° |
| C51 | C61 | C71 | H20 | 74.1° | 65.0° |
| C51 | C61 | C71 | H21 | 166.9° | 55.1° |
| C51 | C61 | O61 | H25 | 55.5° | 60.0° |
| O41 | C41 | C51 | C31 | 119.6° | 120.0° |
| O41 | C41 | C51 | H17 | 119.5° | 120.2° |
| O41 | C41 | C51 | O51 | 172.6° | 177.6° |
| O41 | C41 | C31 | H17 | 120.3° | 120.1° |
| O41 | C41 | C31 | O31 | 68.2° | 63.1° |
| O41 | C41 | C31 | C21 | 171.9° | 176.9° |
| O41 | C41 | C31 | H16 | 51.5° | 57.1° |
| O41 | C41 | C51 | H18 | 51.7° | 57.5° |
| C41 | C51 | O51 | H18 | 120.4° | 120.0° |
| C51 | C41 | C31 | H17 | 120.7° | 119.9° |
| C41 | C51 | O51 | C11 | 55.7° | 61.2° |
| C51 | C41 | C31 | O31 | 172.8° | 176.9° |
| C51 | C41 | C31 | C21 | 52.8° | 56.9° |
| C51 | C41 | C31 | H16 | 67.5° | 62.9° |
| C41 | C51 | C61 | H19 | 18.3° | 65.0° |
| C51 | C41 | O41 | H24 | 180.0° | 179.7° |
| O51 | C51 | C41 | C31 | 53.0° | 57.6° |
| C51 | O51 | C11 | C21 | 57.6° | 61.2° |
| C51 | O51 | C11 | O3 | 56.7° | 58.8° |
| C51 | O51 | C11 | H10 | 179.8° | 178.8° |
| O51 | C51 | C41 | H17 | 67.9° | 62.3° |
| O51 | C51 | C61 | H19 | 141.2° | 175.1° |
| C41 | C31 | O31 | C21 | 119.4° | 119.7° |
| C41 | C31 | O31 | H16 | 119.1° | 120.2° |
| C41 | C31 | C21 | H16 | 120.5° | 119.8° |
| C41 | C31 | C21 | O21 | 67.7° | 63.0° |
| C41 | C31 | C21 | C11 | 54.7° | 56.9° |
| C41 | C31 | C21 | H11 | 174.1° | 176.9° |
| C31 | C41 | C51 | H18 | 67.9° | 62.5° |
| C41 | C31 | O31 | H23 | 180.0° | 179.7° |
| C31 | C41 | O41 | H24 | 58.5° | 59.9° |
| F2 | C10 | F3 | C12 | 123.7° | 120.0° |
| F2 | C10 | F3 | F1 | 115.8° | 120.0° |
| F2 | C10 | C12 | F1 | 120.8° | 119.9° |
| F2 | C10 | C12 | N1 | 44.4° | 60.0° |
| F2 | C10 | C12 | O11 | 138.1° | 120.0° |
| O51 | C11 | C21 | C31 | 57.4° | 57.6° |
| O51 | C11 | C21 | O21 | 60.5° | 62.4° |
| O51 | C11 | C21 | O3 | 118.3° | 120.0° |
| O51 | C11 | C21 | H10 | 123.2° | 120.0° |
| O51 | C11 | O3 | H10 | 123.8° | 120.1° |
| O51 | C11 | O3 | C3 | 88.9° | 70.1° |
| O51 | C11 | C21 | H11 | 177.0° | 177.5° |
| C11 | O51 | C51 | H18 | 64.7° | 58.8° |
| O31 | C31 | C21 | H16 | 122.2° | 120.1° |
| O31 | C31 | C21 | O21 | 49.6° | 57.0° |
| O31 | C31 | C21 | C11 | 172.1° | 176.9° |
| O31 | C31 | C21 | H11 | 68.6° | 63.1° |
| O31 | C31 | C41 | H17 | 52.1° | 57.0° |
| C31 | C21 | O21 | C11 | 120.8° | 119.7° |
| C31 | C21 | O21 | H11 | 117.5° | 120.1° |
| C31 | C21 | C11 | H11 | 119.6° | 120.0° |
| C31 | C21 | C11 | O3 | 60.9° | 62.4° |
| C31 | C21 | C11 | H10 | 179.4° | 177.6° |
| C21 | C31 | C41 | H17 | 67.8° | 63.0° |
| C31 | C21 | O21 | H22 | 180.0° | 179.7° |
| C21 | C31 | O31 | H23 | 60.6° | 60.0° |
| O2 | C2 | C1 | C3 | 119.6° | 119.9° |
| O2 | C2 | C1 | H2 | 120.4° | 120.2° |
| O2 | C2 | C3 | H2 | 119.8° | 120.1° |
| O2 | C2 | C3 | O3 | 53.4° | 56.9° |
| O2 | C2 | C1 | O1 | 177.0° | 177.7° |
| O2 | C2 | C1 | O5 | 65.6° | 62.2° |
| O2 | C2 | C3 | C4 | 66.3° | 63.0° |
| O2 | C2 | C1 | H1 | 56.4° | 57.7° |
| O2 | C2 | C3 | H3 | 173.9° | 177.2° |
| F3 | C10 | C12 | F1 | 119.1° | 120.0° |
| F3 | C10 | C12 | N1 | 164.4° | 180.0° |
| F3 | C10 | C12 | O11 | 18.1° | 0.0° |
| C10 | C12 | N1 | O11 | 177.2° | 180.0° |
| C10 | C12 | N1 | C22 | 163.6° | 174.8° |
| C10 | C12 | N1 | H27 | 16.3° | 5.3° |
| F1 | C10 | C12 | N1 | 76.5° | 60.0° |
| F1 | C10 | C12 | O11 | 101.0° | 120.0° |
| C1 | C2 | C3 | H2 | 120.1° | 119.9° |
| C1 | C2 | C3 | O3 | 173.5° | 176.9° |
| C2 | C1 | O1 | O5 | 118.0° | 120.0° |
| C2 | C1 | O1 | H1 | 119.5° | 120.0° |
| C2 | C1 | O5 | H1 | 121.3° | 119.9° |
| C2 | C1 | O1 | C72 | 166.4° | 170.0° |
| C1 | C2 | C3 | C4 | 53.9° | 56.9° |
| C2 | C1 | O5 | C5 | 59.1° | 61.2° |
| C1 | C2 | C3 | H3 | 65.9° | 62.9° |
| C1 | C2 | O2 | H13 | 180.0° | 60.0° |
| C2 | C3 | O3 | C11 | 121.4° | 90.0° |
| C2 | C3 | O3 | C4 | 120.7° | 119.6° |
| C2 | C3 | O3 | H3 | 119.9° | 120.2° |
| C3 | C2 | C1 | O1 | 63.3° | 62.4° |
| C3 | C2 | C1 | O5 | 54.1° | 57.6° |
| C2 | C3 | C4 | H3 | 120.0° | 119.8° |
| C2 | C3 | C4 | C5 | 53.9° | 57.0° |
| C2 | C3 | C4 | O4 | 172.3° | 176.9° |
| C3 | C2 | C1 | H1 | 176.0° | 177.6° |
| C2 | C3 | C4 | H4 | 65.5° | 63.0° |
| C3 | C2 | O2 | H13 | 59.2° | 179.7° |
| C12 | N1 | C22 | H27 | 180.0° | 179.9° |
| C12 | N1 | C22 | C9 | 58.7° | 33.4° |
| C12 | N1 | C22 | C32 | 122.0° | 146.6° |
| C22 | N1 | C12 | O11 | 13.6° | 5.2° |
| N1 | C22 | C9 | C32 | 179.2° | 180.0° |
| N1 | C22 | C9 | C8 | 179.4° | 180.0° |
| N1 | C22 | C32 | C42 | 179.1° | 180.0° |
| N1 | C22 | C9 | H9 | 0.6° | 0.3° |
| N1 | C22 | C32 | H28 | 0.9° | 0.0° |
| O21 | C21 | C11 | H11 | 122.4° | 120.1° |
| O21 | C21 | C11 | O3 | 178.9° | 177.6° |
| O21 | C21 | C11 | H10 | 62.7° | 57.7° |
| O21 | C21 | C31 | H16 | 171.8° | 177.2° |
| O11 | C12 | N1 | H27 | 166.5° | 174.7° |
| C21 | C11 | O3 | H10 | 117.6° | 120.0° |
| C21 | C11 | O3 | C3 | 152.5° | 170.0° |
| C11 | C21 | C31 | H16 | 65.7° | 62.9° |
| C11 | C21 | O21 | H22 | 59.2° | 60.0° |
| C11 | O3 | C3 | C4 | 117.9° | 150.5° |
| C11 | O3 | C3 | H3 | 1.5° | 30.2° |
| O3 | C11 | C21 | H11 | 58.7° | 57.5° |
| C22 | C9 | C8 | H9 | 180.0° | 179.7° |
| C22 | C9 | C8 | C52 | 0.2° | 0.0° |
| C9 | C22 | C32 | C42 | 0.1° | 0.0° |
| C9 | C22 | N1 | H27 | 121.3° | 146.7° |
| C9 | C22 | C32 | H28 | 179.9° | 180.0° |
| C22 | C9 | C8 | H34 | 179.8° | 180.0° |
| C8 | C9 | C22 | C32 | 0.1° | 0.0° |
| C9 | C8 | C52 | H34 | 180.0° | 180.0° |
| C9 | C8 | C52 | C42 | 0.1° | 0.0° |
| C9 | C8 | C52 | C62 | 180.0° | 180.0° |
| O3 | C3 | C4 | H3 | 120.4° | 120.3° |
| O3 | C3 | C4 | C5 | 173.5° | 176.8° |
| O3 | C3 | C4 | O4 | 68.1° | 63.2° |
| O3 | C3 | C2 | H2 | 66.4° | 63.2° |
| O3 | C3 | C4 | H4 | 54.1° | 56.9° |
| C3 | O3 | C11 | H10 | 34.9° | 50.0° |
| C22 | C32 | C42 | H28 | 180.0° | 180.0° |
| C22 | C32 | C42 | C52 | 0.2° | 0.0° |
| C32 | C22 | C9 | H9 | 179.9° | 179.7° |
| C32 | C22 | N1 | H27 | 57.9° | 33.3° |
| C22 | C32 | C42 | H29 | 179.8° | 180.0° |
| O1 | C1 | O5 | H1 | 122.8° | 120.1° |
| C1 | O1 | C72 | C62 | 145.1° | 180.0° |
| O1 | C1 | O5 | C5 | 56.8° | 58.8° |
| O1 | C1 | C2 | H2 | 56.6° | 57.5° |
| C1 | O1 | C72 | H32 | 25.3° | 60.0° |
| C1 | O1 | C72 | H33 | 95.1° | 60.0° |
| O5 | C1 | O1 | C72 | 75.6° | 70.0° |
| C1 | O5 | C5 | C4 | 60.2° | 61.2° |
| C1 | O5 | C5 | C6 | 178.3° | 178.8° |
| O5 | C1 | C2 | H2 | 174.0° | 177.6° |
| C1 | O5 | C5 | H5 | 59.8° | 58.8° |
| O1 | C72 | C62 | H32 | 119.8° | 120.0° |
| O1 | C72 | C62 | H33 | 119.8° | 120.0° |
| O1 | C72 | C62 | C52 | 67.1° | 180.0° |
| C72 | O1 | C1 | H1 | 46.9° | 50.1° |
| O1 | C72 | C62 | H30 | 53.4° | 60.0° |
| O1 | C72 | C62 | H31 | 172.3° | 60.0° |
| O1 | C72 | H32 | H33 | 120.6° | 120.0° |
| C8 | C52 | C62 | C72 | 88.0° | 90.0° |
| C8 | C52 | C42 | C32 | 0.1° | 0.0° |
| C8 | C52 | C42 | C62 | 179.9° | 180.0° |
| C52 | C8 | C9 | H9 | 179.8° | 179.7° |
| C8 | C52 | C42 | H29 | 179.9° | 180.0° |
| C8 | C52 | C62 | H30 | 151.5° | 30.0° |
| C8 | C52 | C62 | H31 | 32.5° | 150.0° |
| C3 | C4 | C5 | O5 | 55.2° | 57.6° |
| C3 | C4 | C5 | O4 | 120.8° | 119.9° |
| C3 | C4 | C5 | H4 | 119.0° | 119.9° |
| C3 | C4 | O4 | H4 | 121.3° | 120.1° |
| C3 | C4 | C5 | C6 | 175.3° | 177.6° |
| C4 | C3 | C2 | H2 | 173.9° | 176.9° |
| C3 | C4 | C5 | H5 | 65.7° | 62.4° |
| C3 | C4 | O4 | H14 | 180.0° | 180.0° |
| C72 | C62 | C52 | C42 | 92.2° | 90.0° |
| C72 | C62 | C52 | H30 | 120.5° | 120.0° |
| C72 | C62 | C52 | H31 | 120.5° | 120.0° |
| C72 | C62 | H30 | H31 | 118.3° | 120.1° |
| C62 | C72 | H32 | H33 | 120.6° | 120.1° |
| C32 | C42 | C52 | H29 | 180.0° | 179.9° |
| C32 | C42 | C52 | C62 | 179.8° | 180.0° |
| C52 | C42 | C32 | H28 | 179.8° | 180.0° |
| C42 | C52 | C62 | H30 | 28.4° | 150.1° |
| C42 | C52 | C62 | H31 | 147.3° | 30.0° |
| C42 | C52 | C8 | H34 | 179.9° | 179.9° |
| C62 | C52 | C42 | H29 | 0.2° | 0.1° |
| C52 | C62 | H30 | H31 | 118.3° | 120.0° |
| C52 | C62 | C72 | H32 | 173.0° | 60.0° |
| C52 | C62 | C72 | H33 | 52.7° | 60.0° |
| C62 | C52 | C8 | H34 | 0.0° | 0.0° |
| O5 | C5 | C4 | C6 | 120.0° | 120.0° |
| O5 | C5 | C4 | H5 | 120.9° | 120.0° |
| O5 | C5 | C4 | O4 | 176.0° | 177.6° |
| O5 | C5 | C6 | H5 | 119.7° | 120.0° |
| O5 | C5 | C6 | O6 | 57.6° | 64.9° |
| O5 | C5 | C6 | C7 | 62.7° | 55.0° |
| C5 | O5 | C1 | H1 | 179.6° | 178.9° |
| O5 | C5 | C4 | H4 | 63.8° | 62.3° |
| O5 | C5 | C6 | H12 | 178.9° | 175.1° |
| C5 | C4 | O4 | H4 | 119.4° | 120.2° |
| C4 | C5 | C6 | H5 | 119.3° | 120.0° |
| C4 | C5 | C6 | O6 | 63.4° | 55.0° |
| C4 | C5 | C6 | C7 | 176.4° | 175.0° |
| C5 | C4 | C3 | H3 | 66.1° | 62.9° |
| C4 | C5 | C6 | H12 | 58.0° | 64.9° |
| C5 | C4 | O4 | H14 | 60.6° | 60.3° |
| O4 | C4 | C5 | C6 | 63.9° | 62.5° |
| O4 | C4 | C3 | H3 | 52.3° | 57.1° |
| O4 | C4 | C5 | H5 | 55.2° | 57.6° |
| C5 | C6 | O6 | C7 | 120.9° | 120.0° |
| C5 | C6 | O6 | H12 | 120.5° | 120.0° |
| C5 | C6 | C7 | H12 | 118.2° | 120.1° |
| C5 | C6 | C7 | O7 | 171.2° | 175.0° |
| C6 | C5 | C4 | H4 | 56.2° | 57.7° |
| C5 | C6 | O6 | H6 | 180.0° | 60.0° |
| C5 | C6 | C7 | H7 | 51.1° | 64.9° |
| C5 | C6 | C7 | H8 | 68.8° | 55.1° |
| O6 | C6 | C7 | H12 | 119.4° | 120.0° |
| O6 | C6 | C7 | O7 | 48.8° | 65.0° |
| O6 | C6 | C5 | H5 | 177.3° | 175.0° |
| O6 | C6 | C7 | H7 | 71.2° | 55.0° |
| O6 | C6 | C7 | H8 | 168.9° | 175.0° |
| C6 | C7 | O7 | H7 | 120.1° | 120.1° |
| C6 | C7 | O7 | H8 | 120.0° | 119.9° |
| C7 | C6 | C5 | H5 | 57.0° | 65.0° |
| C7 | C6 | O6 | H6 | 59.1° | 60.0° |
| C6 | C7 | H7 | H8 | 119.8° | 120.0° |
| C6 | C7 | O7 | H15 | 180.0° | 180.0° |
| O7 | C7 | H7 | H8 | 119.8° | 120.0° |
| O7 | C7 | C6 | H12 | 70.6° | 55.0° |
| H1 | C1 | C2 | H2 | 64.0° | 62.5° |
| H2 | C2 | C3 | H3 | 54.2° | 57.0° |
| H2 | C2 | O2 | H13 | 60.0° | 60.2° |
| H3 | C3 | C4 | H4 | 174.5° | 177.2° |
| H4 | C4 | C5 | H5 | 175.3° | 177.8° |
| H4 | C4 | O4 | H14 | 58.8° | 59.9° |
| H5 | C5 | C6 | H12 | 61.4° | 55.1° |
| H6 | O6 | C6 | H12 | 59.5° | 180.0° |
| H7 | C7 | C6 | H12 | 169.4° | 175.0° |
| H7 | C7 | O7 | H15 | 59.9° | 60.0° |
| H8 | C7 | C6 | H12 | 49.5° | 65.0° |
| H8 | C7 | O7 | H15 | 59.9° | 60.0° |
| H9 | C9 | C8 | H34 | 0.2° | 0.3° |
| H10 | C11 | C21 | H11 | 59.8° | 62.4° |
| H11 | C21 | C31 | H16 | 53.6° | 57.1° |
| H11 | C21 | O21 | H22 | 62.5° | 60.1° |
| H16 | C31 | C41 | H17 | 171.8° | 177.2° |
| H16 | C31 | O31 | H23 | 60.9° | 60.2° |
| H17 | C41 | C51 | H18 | 171.2° | 177.7° |
| H17 | C41 | O41 | H24 | 61.2° | 60.1° |
| H18 | C51 | C61 | H19 | 97.3° | 55.0° |
| H19 | C61 | C71 | H20 | 42.8° | 175.1° |
| H19 | C61 | C71 | H21 | 76.2° | 64.9° |
| H19 | C61 | O61 | H25 | 60.5° | 180.0° |
| H20 | C71 | O71 | H26 | 59.5° | 59.9° |
| H21 | C71 | O71 | H26 | 59.5° | 60.1° |
| H28 | C32 | C42 | H29 | 0.2° | 0.0° |
| H30 | C62 | C72 | H32 | 66.4° | 59.9° |
| H30 | C62 | C72 | H33 | 173.2° | 180.0° |
| H31 | C62 | C72 | H32 | 52.5° | 180.0° |
| H31 | C62 | C72 | H33 | 67.9° | 59.9° |
