A1EOX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | B02 | sing | 1.37Å | 1.66Å | |
| O03 | B02 | sing | 1.37Å | 1.65Å | |
| B02 | C04 | sing | 1.60Å | 1.57Å | |
| B02 | O23 | sing | 1.36Å | 1.33Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| O23 | C22 | sing | 1.35Å | 1.44Å | |
| C05 | C06 | sing | 1.51Å | 1.56Å | |
| O21 | C19 | doub | 1.22Å | 1.25Å | |
| C22 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C18 | sing | 1.41Å | 1.37Å | Aromatic |
| C19 | O20 | sing | 1.35Å | 1.25Å | |
| C19 | C18 | sing | 1.47Å | 1.53Å | |
| C06 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | O10 | sing | 1.36Å | 1.36Å | |
| O10 | C11 | sing | 1.43Å | 1.39Å | |
| C17 | N13 | sing | 1.47Å | 1.51Å | |
| C17 | C11 | sing | 1.54Å | 1.50Å | |
| N13 | C12 | sing | 1.47Å | 1.49Å | |
| N13 | C14 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.54Å | 1.48Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| F16 | C15 | sing | 1.40Å | 1.35Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| O01 | H5 | sing | 0.97Å | 0.95Å | |
| O03 | H6 | sing | 0.97Å | 0.95Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| O20 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | B02 | O03 | 104.5° | 109.6° |
| O01 | B02 | C04 | 115.2° | 109.6° |
| O01 | B02 | O23 | 104.4° | 109.6° |
| B02 | O01 | H5 | 109.5° | 114.0° |
| O03 | B02 | C04 | 107.7° | 109.6° |
| O03 | B02 | O23 | 108.8° | 109.8° |
| B02 | O03 | H6 | 109.5° | 114.1° |
| C04 | B02 | O23 | 115.6° | 108.5° |
| B02 | C04 | C05 | 115.9° | 107.6° |
| B02 | C04 | H7 | 107.8° | 109.8° |
| B02 | C04 | H8 | 107.8° | 109.8° |
| B02 | O23 | C22 | 116.5° | 116.7° |
| C04 | C05 | C06 | 113.5° | 109.1° |
| C05 | C04 | H7 | 107.8° | 109.8° |
| C05 | C04 | H8 | 107.8° | 109.8° |
| C04 | C05 | H9 | 108.4° | 109.6° |
| C04 | C05 | H10 | 108.5° | 109.5° |
| O23 | C22 | C06 | 121.5° | 123.0° |
| O23 | C22 | C18 | 118.8° | 117.7° |
| C05 | C06 | C22 | 115.8° | 121.6° |
| C05 | C06 | C07 | 123.3° | 118.2° |
| C06 | C05 | H9 | 108.5° | 109.5° |
| C06 | C05 | H10 | 108.5° | 109.5° |
| O21 | C19 | O20 | 118.3° | 120.0° |
| O21 | C19 | C18 | 124.0° | 120.0° |
| C06 | C22 | C18 | 119.7° | 119.3° |
| C22 | C06 | C07 | 120.9° | 120.2° |
| C22 | C18 | C19 | 118.0° | 120.0° |
| C22 | C18 | C09 | 119.3° | 120.0° |
| O20 | C19 | C18 | 117.4° | 120.0° |
| C19 | O20 | H19 | 109.5° | 117.0° |
| C19 | C18 | C09 | 122.6° | 120.0° |
| C06 | C07 | C08 | 119.4° | 120.9° |
| C06 | C07 | H11 | 120.3° | 119.6° |
| C18 | C09 | C08 | 122.3° | 119.7° |
| C18 | C09 | O10 | 117.2° | 120.2° |
| C07 | C08 | C09 | 118.4° | 120.0° |
| C08 | C07 | H11 | 120.3° | 119.5° |
| C07 | C08 | H12 | 120.8° | 120.0° |
| C08 | C09 | O10 | 120.5° | 120.2° |
| C09 | C08 | H12 | 120.8° | 120.0° |
| C09 | O10 | C11 | 116.6° | 117.0° |
| O10 | C11 | C17 | 118.5° | 114.2° |
| O10 | C11 | C12 | 101.0° | 114.2° |
| O10 | C11 | H13 | 115.8° | 113.2° |
| N13 | C17 | C11 | 89.7° | 87.9° |
| C17 | N13 | C12 | 89.3° | 87.9° |
| C17 | N13 | C14 | 120.9° | 111.0° |
| N13 | C17 | H3 | 114.1° | 113.5° |
| N13 | C17 | H4 | 114.2° | 113.5° |
| C17 | C11 | C12 | 89.7° | 83.6° |
| C11 | C17 | H3 | 114.2° | 113.4° |
| C11 | C17 | H4 | 114.2° | 113.5° |
| C17 | C11 | H13 | 113.7° | 114.2° |
| C12 | N13 | C14 | 110.1° | 111.0° |
| N13 | C12 | C11 | 91.3° | 87.9° |
| N13 | C12 | H14 | 113.8° | 113.5° |
| N13 | C12 | H15 | 113.8° | 113.5° |
| N13 | C14 | C15 | 117.0° | 109.4° |
| N13 | C14 | H17 | 107.6° | 109.5° |
| N13 | C14 | H18 | 107.6° | 109.4° |
| C12 | C11 | H13 | 114.1° | 114.4° |
| C11 | C12 | H14 | 113.8° | 113.5° |
| C11 | C12 | H15 | 113.8° | 113.5° |
| C14 | C15 | F16 | 103.7° | 109.5° |
| C14 | C15 | H1 | 110.9° | 109.5° |
| C14 | C15 | H2 | 110.9° | 109.5° |
| C15 | C14 | H17 | 107.5° | 109.5° |
| C15 | C14 | H18 | 107.5° | 109.5° |
| F16 | C15 | H1 | 110.9° | 109.4° |
| F16 | C15 | H2 | 110.9° | 109.4° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.4° | 112.8° |
| H7 | C04 | H8 | 109.5° | 109.9° |
| H9 | C05 | H10 | 109.5° | 109.6° |
| H14 | C12 | H15 | 109.5° | 112.8° |
| H17 | C14 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | B02 | O03 | C04 | 122.9° | 120.4° |
| O01 | B02 | O03 | O23 | 111.0° | 120.5° |
| O01 | B02 | C04 | O23 | 122.0° | 119.7° |
| O01 | B02 | C04 | C05 | 135.0° | 174.6° |
| O01 | B02 | O23 | C22 | 173.4° | 172.4° |
| O01 | B02 | O03 | H6 | 180.0° | 60.0° |
| O01 | B02 | C04 | H7 | 14.1° | 65.8° |
| O01 | B02 | C04 | H8 | 104.1° | 55.1° |
| O03 | B02 | C04 | O23 | 121.9° | 119.9° |
| O03 | B02 | C04 | C05 | 108.8° | 54.2° |
| O03 | B02 | O23 | C22 | 75.6° | 67.1° |
| O03 | B02 | O01 | H5 | 180.0° | 59.6° |
| O03 | B02 | C04 | H7 | 130.2° | 173.8° |
| O03 | B02 | C04 | H8 | 12.1° | 65.3° |
| B02 | C04 | C05 | H7 | 120.9° | 119.5° |
| B02 | C04 | C05 | H8 | 120.9° | 119.5° |
| C04 | B02 | O23 | C22 | 45.8° | 52.7° |
| B02 | C04 | C05 | C06 | 23.6° | 44.9° |
| C04 | B02 | O01 | H5 | 62.0° | 180.0° |
| C04 | B02 | O03 | H6 | 57.0° | 179.6° |
| B02 | C04 | H7 | H8 | 117.1° | 120.9° |
| B02 | C04 | C05 | H9 | 97.0° | 164.8° |
| B02 | C04 | C05 | H10 | 144.2° | 75.0° |
| O23 | B02 | C04 | C05 | 13.0° | 65.7° |
| B02 | O23 | C22 | C06 | 41.8° | 21.5° |
| B02 | O23 | C22 | C18 | 140.0° | 159.0° |
| O23 | B02 | O01 | H5 | 65.9° | 60.9° |
| O23 | B02 | O03 | H6 | 69.0° | 60.5° |
| O23 | B02 | C04 | H7 | 107.9° | 53.9° |
| O23 | B02 | C04 | H8 | 134.0° | 174.8° |
| C04 | C05 | C06 | H9 | 120.6° | 119.9° |
| C04 | C05 | C06 | H10 | 120.6° | 119.9° |
| C04 | C05 | C06 | C22 | 29.1° | 16.2° |
| C04 | C05 | C06 | C07 | 151.2° | 164.0° |
| C05 | C04 | H7 | H8 | 117.1° | 120.9° |
| C04 | C05 | H9 | H10 | 118.2° | 120.2° |
| O23 | C22 | C06 | C05 | 1.3° | 1.0° |
| O23 | C22 | C06 | C18 | 178.1° | 179.4° |
| O23 | C22 | C18 | C19 | 4.6° | 0.8° |
| O23 | C22 | C06 | C07 | 178.4° | 179.1° |
| O23 | C22 | C18 | C09 | 179.1° | 179.3° |
| C05 | C06 | C22 | C07 | 179.7° | 179.9° |
| C05 | C06 | C22 | C18 | 179.4° | 179.5° |
| C05 | C06 | C07 | C08 | 180.0° | 179.6° |
| C06 | C05 | C04 | H7 | 144.5° | 74.7° |
| C06 | C05 | C04 | H8 | 97.3° | 164.4° |
| C06 | C05 | H9 | H10 | 118.2° | 120.2° |
| C05 | C06 | C07 | H11 | 0.0° | 0.4° |
| O21 | C19 | C18 | C22 | 36.4° | 90.1° |
| O21 | C19 | O20 | C18 | 174.4° | 179.9° |
| O21 | C19 | C18 | C09 | 147.4° | 90.0° |
| O21 | C19 | O20 | H19 | 0.0° | 0.1° |
| C06 | C22 | C18 | C19 | 177.3° | 179.7° |
| C06 | C22 | C18 | C09 | 0.9° | 0.2° |
| C22 | C06 | C07 | C08 | 0.4° | 0.3° |
| C22 | C06 | C05 | H9 | 91.4° | 136.1° |
| C22 | C06 | C05 | H10 | 149.8° | 103.7° |
| C22 | C06 | C07 | H11 | 179.7° | 179.8° |
| C22 | C18 | C19 | O20 | 137.7° | 90.0° |
| C22 | C18 | C19 | C09 | 176.2° | 179.9° |
| C18 | C22 | C06 | C07 | 0.3° | 0.3° |
| C22 | C18 | C09 | C08 | 0.9° | 0.0° |
| C22 | C18 | C09 | O10 | 178.1° | 179.9° |
| O20 | C19 | C18 | C09 | 38.6° | 89.9° |
| C19 | C18 | C09 | C08 | 177.1° | 179.9° |
| C19 | C18 | C09 | O10 | 1.9° | 0.0° |
| C18 | C19 | O20 | H19 | 174.4° | 180.0° |
| C06 | C07 | C08 | H11 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.4° | 0.1° |
| C07 | C06 | C05 | H9 | 88.3° | 44.1° |
| C07 | C06 | C05 | H10 | 30.5° | 76.1° |
| C06 | C07 | C08 | H12 | 179.6° | 180.0° |
| C18 | C09 | C08 | C07 | 0.3° | 0.1° |
| C18 | C09 | C08 | O10 | 178.9° | 179.9° |
| C18 | C09 | O10 | C11 | 125.7° | 174.2° |
| C18 | C09 | C08 | H12 | 179.7° | 179.8° |
| C07 | C08 | C09 | H12 | 180.0° | 179.9° |
| C07 | C08 | C09 | O10 | 178.7° | 179.9° |
| C08 | C09 | O10 | C11 | 55.3° | 5.8° |
| C09 | C08 | C07 | H11 | 179.7° | 180.0° |
| C09 | O10 | C11 | C17 | 46.4° | 156.7° |
| C09 | O10 | C11 | C12 | 142.1° | 109.4° |
| O10 | C09 | C08 | H12 | 1.3° | 0.2° |
| C09 | O10 | C11 | H13 | 94.1° | 23.8° |
| O10 | C11 | C17 | N13 | 103.2° | 87.6° |
| O10 | C11 | C17 | C12 | 102.3° | 113.7° |
| O10 | C11 | C17 | H13 | 141.3° | 132.5° |
| O10 | C11 | C12 | N13 | 119.9° | 87.6° |
| O10 | C11 | C12 | H13 | 125.0° | 132.7° |
| O10 | C11 | C17 | H3 | 140.3° | 27.2° |
| O10 | C11 | C17 | H4 | 13.4° | 157.6° |
| O10 | C11 | C12 | H14 | 3.0° | 157.6° |
| O10 | C11 | C12 | H15 | 123.3° | 27.2° |
| N13 | C17 | C11 | H3 | 116.5° | 114.8° |
| N13 | C17 | C11 | H4 | 116.5° | 114.8° |
| C17 | N13 | C12 | C14 | 122.9° | 111.7° |
| N13 | C17 | C11 | C12 | 0.9° | 26.0° |
| C17 | N13 | C14 | C15 | 20.1° | 170.0° |
| N13 | C17 | H3 | H4 | 129.4° | 130.9° |
| N13 | C17 | C11 | H13 | 115.5° | 139.9° |
| C17 | N13 | C12 | H14 | 115.9° | 87.7° |
| C17 | N13 | C12 | H15 | 117.7° | 141.8° |
| C17 | N13 | C14 | H17 | 141.2° | 70.0° |
| C17 | N13 | C14 | H18 | 101.0° | 50.0° |
| C11 | C17 | N13 | C14 | 112.3° | 138.7° |
| C17 | C11 | C12 | H13 | 116.0° | 113.7° |
| C11 | C17 | H3 | H4 | 129.4° | 130.8° |
| C17 | C11 | C12 | H14 | 115.9° | 88.8° |
| C17 | C11 | C12 | H15 | 117.7° | 140.8° |
| N13 | C12 | C11 | H14 | 116.8° | 114.8° |
| N13 | C12 | C11 | H15 | 116.8° | 114.8° |
| C12 | N13 | C14 | C15 | 81.7° | 94.1° |
| C12 | N13 | C17 | H3 | 117.4° | 141.8° |
| C12 | N13 | C17 | H4 | 115.6° | 87.7° |
| N13 | C12 | C11 | H13 | 115.2° | 139.7° |
| N13 | C12 | H14 | H15 | 128.6° | 130.9° |
| C12 | N13 | C14 | H17 | 39.4° | 26.0° |
| C12 | N13 | C14 | H18 | 157.2° | 146.0° |
| C14 | N13 | C12 | C11 | 122.0° | 138.7° |
| N13 | C14 | C15 | H17 | 121.1° | 120.0° |
| N13 | C14 | C15 | H18 | 121.1° | 119.9° |
| N13 | C14 | C15 | F16 | 96.4° | 180.0° |
| N13 | C14 | C15 | H1 | 22.7° | 60.1° |
| N13 | C14 | C15 | H2 | 144.5° | 60.0° |
| C14 | N13 | C17 | H3 | 4.2° | 106.6° |
| C14 | N13 | C17 | H4 | 131.2° | 23.9° |
| C14 | N13 | C12 | H14 | 121.2° | 24.0° |
| C14 | N13 | C12 | H15 | 5.2° | 106.5° |
| N13 | C14 | H17 | H18 | 116.6° | 119.9° |
| C12 | C11 | C17 | H3 | 117.4° | 140.8° |
| C12 | C11 | C17 | H4 | 115.7° | 88.8° |
| C11 | C12 | H14 | H15 | 128.6° | 130.8° |
| C14 | C15 | F16 | H1 | 119.1° | 119.9° |
| C14 | C15 | F16 | H2 | 119.1° | 120.1° |
| C14 | C15 | H1 | H2 | 122.7° | 120.1° |
| C15 | C14 | H17 | H18 | 116.6° | 120.1° |
| F16 | C15 | H1 | H2 | 122.7° | 120.0° |
| F16 | C15 | C14 | H17 | 142.5° | 60.0° |
| F16 | C15 | C14 | H18 | 24.7° | 60.1° |
| H1 | C15 | C14 | H17 | 98.4° | 59.9° |
| H1 | C15 | C14 | H18 | 143.7° | 180.0° |
| H2 | C15 | C14 | H17 | 23.4° | NaN° |
| H2 | C15 | C14 | H18 | 94.4° | 59.9° |
| H3 | C17 | C11 | H13 | 1.0° | 105.3° |
| H4 | C17 | C11 | H13 | 127.9° | 25.1° |
| H7 | C04 | C05 | H9 | 23.9° | 45.2° |
| H7 | C04 | C05 | H10 | 94.9° | 165.5° |
| H8 | C04 | C05 | H9 | 142.1° | 75.7° |
| H8 | C04 | C05 | H10 | 23.3° | 44.5° |
| H11 | C07 | C08 | H12 | 0.3° | 0.1° |
| H13 | C11 | C12 | H14 | 128.0° | 24.9° |
| H13 | C11 | C12 | H15 | 1.7° | 105.5° |
