A1EO1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | sing | 1.51Å | 1.54Å | |
| C04 | C03 | sing | 1.53Å | 1.50Å | |
| O21 | C19 | doub | 1.22Å | 1.27Å | |
| C05 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| O23 | C22 | sing | 1.36Å | 1.42Å | |
| O23 | B02 | sing | 1.42Å | 1.36Å | |
| C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C18 | doub | 1.41Å | 1.39Å | Aromatic |
| C03 | B02 | sing | 1.58Å | 1.54Å | |
| C07 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C08 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.47Å | 1.50Å | |
| C08 | O09 | sing | 1.36Å | 1.44Å | |
| B02 | O01 | sing | 1.42Å | 1.36Å | |
| C19 | O20 | sing | 1.35Å | 1.25Å | |
| C11 | C12 | sing | 1.54Å | 1.49Å | |
| C11 | C10 | sing | 1.54Å | 1.50Å | |
| O09 | C10 | sing | 1.43Å | 1.35Å | |
| C12 | N13 | sing | 1.47Å | 1.40Å | |
| C12 | C17 | sing | 1.54Å | 1.50Å | |
| C14 | N13 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.58Å | |
| C10 | C17 | sing | 1.54Å | 1.49Å | |
| F16 | C15 | sing | 1.40Å | 1.37Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| O01 | H6 | sing | 0.97Å | 0.95Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| N13 | H16 | sing | 1.01Å | 1.00Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C03 | 112.1° | 110.4° |
| C04 | C05 | C06 | 120.9° | 116.9° |
| C04 | C05 | C22 | 118.4° | 123.4° |
| C05 | C04 | H9 | 108.8° | 109.3° |
| C05 | C04 | H10 | 108.8° | 109.3° |
| C04 | C03 | B02 | 116.3° | 106.8° |
| C04 | C03 | H7 | 107.7° | 110.0° |
| C04 | C03 | H8 | 107.7° | 110.1° |
| C03 | C04 | H9 | 108.8° | 109.3° |
| C03 | C04 | H10 | 108.8° | 109.3° |
| O21 | C19 | C18 | 116.8° | 120.0° |
| O21 | C19 | O20 | 122.4° | 120.0° |
| C06 | C05 | C22 | 120.7° | 119.7° |
| C05 | C06 | C07 | 119.2° | 121.2° |
| C05 | C06 | H11 | 120.4° | 119.4° |
| C05 | C22 | O23 | 118.7° | 123.9° |
| C05 | C22 | C18 | 119.9° | 119.5° |
| C22 | O23 | B02 | 117.1° | 114.8° |
| O23 | C22 | C18 | 121.4° | 116.6° |
| O23 | B02 | C03 | 116.1° | 116.5° |
| O23 | B02 | O01 | 112.8° | 121.7° |
| C06 | C07 | C08 | 119.7° | 120.0° |
| C07 | C06 | H11 | 120.4° | 119.3° |
| C06 | C07 | H12 | 120.2° | 120.0° |
| C22 | C18 | C08 | 120.3° | 120.2° |
| C22 | C18 | C19 | 123.4° | 119.9° |
| C03 | B02 | O01 | 119.8° | 121.8° |
| B02 | C03 | H7 | 107.7° | 110.0° |
| B02 | C03 | H8 | 107.8° | 110.0° |
| C07 | C08 | C18 | 120.1° | 119.4° |
| C07 | C08 | O09 | 123.9° | 120.3° |
| C08 | C07 | H12 | 120.1° | 120.0° |
| C08 | C18 | C19 | 116.3° | 119.9° |
| C18 | C08 | O09 | 115.9° | 120.3° |
| C18 | C19 | O20 | 120.7° | 120.0° |
| C08 | O09 | C10 | 112.1° | 117.0° |
| B02 | O01 | H6 | 109.5° | 114.0° |
| C19 | O20 | H20 | 109.5° | 117.0° |
| C12 | C11 | C10 | 89.2° | 87.1° |
| C11 | C12 | N13 | 111.5° | 113.6° |
| C11 | C12 | C17 | 90.9° | 87.1° |
| C12 | C11 | H13 | 114.3° | 113.7° |
| C12 | C11 | H14 | 114.3° | 113.6° |
| C11 | C12 | H15 | 112.7° | 113.6° |
| C11 | C10 | O09 | 113.6° | 113.7° |
| C11 | C10 | C17 | 90.6° | 87.1° |
| C11 | C10 | H1 | 112.2° | 113.6° |
| C10 | C11 | H13 | 114.3° | 113.6° |
| C10 | C11 | H14 | 114.3° | 113.6° |
| O09 | C10 | C17 | 110.8° | 113.6° |
| O09 | C10 | H1 | 114.9° | 112.9° |
| N13 | C12 | C17 | 112.7° | 113.6° |
| C12 | N13 | C14 | 109.7° | 111.0° |
| N13 | C12 | H15 | 114.2° | 112.9° |
| C12 | N13 | H16 | 109.4° | 111.0° |
| C12 | C17 | C10 | 89.1° | 87.1° |
| C12 | C17 | H4 | 114.3° | 113.6° |
| C12 | C17 | H5 | 114.3° | 113.7° |
| C17 | C12 | H15 | 112.7° | 113.7° |
| N13 | C14 | C15 | 109.7° | 109.5° |
| C14 | N13 | H16 | 109.4° | 111.0° |
| N13 | C14 | H18 | 109.4° | 109.5° |
| N13 | C14 | H19 | 109.4° | 109.5° |
| C14 | C15 | F16 | 109.4° | 109.5° |
| C14 | C15 | H2 | 109.5° | 109.5° |
| C14 | C15 | H3 | 109.5° | 109.5° |
| C15 | C14 | H18 | 109.4° | 109.4° |
| C15 | C14 | H19 | 109.4° | 109.4° |
| C17 | C10 | H1 | 112.3° | 113.6° |
| C10 | C17 | H4 | 114.3° | 113.6° |
| C10 | C17 | H5 | 114.3° | 113.6° |
| F16 | C15 | H2 | 109.5° | 109.5° |
| F16 | C15 | H3 | 109.5° | 109.4° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 112.8° |
| H7 | C03 | H8 | 109.5° | 110.0° |
| H9 | C04 | H10 | 109.5° | 109.1° |
| H13 | C11 | H14 | 109.5° | 112.9° |
| H18 | C14 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H9 | 120.4° | 120.3° |
| C05 | C04 | C03 | H10 | 120.4° | 120.3° |
| C04 | C05 | C06 | C22 | 179.6° | 179.9° |
| C04 | C05 | C22 | O23 | 0.9° | 1.7° |
| C04 | C05 | C06 | C07 | 179.3° | 179.5° |
| C04 | C05 | C22 | C18 | 179.4° | 179.2° |
| C05 | C04 | C03 | B02 | 26.9° | 43.3° |
| C05 | C04 | C03 | H7 | 94.1° | 76.0° |
| C05 | C04 | C03 | H8 | 147.9° | 162.7° |
| C05 | C04 | H9 | H10 | 118.8° | 119.5° |
| C04 | C05 | C06 | H11 | 0.7° | 0.5° |
| C03 | C04 | C05 | C06 | 149.0° | 159.5° |
| C03 | C04 | C05 | C22 | 31.4° | 20.6° |
| C04 | C03 | B02 | O23 | 8.7° | 57.1° |
| C04 | C03 | B02 | H7 | 121.0° | 119.3° |
| C04 | C03 | B02 | H8 | 121.0° | 119.4° |
| C04 | C03 | B02 | O01 | 132.4° | 122.8° |
| C04 | C03 | H7 | H8 | 116.9° | 121.4° |
| C03 | C04 | H9 | H10 | 118.8° | 119.5° |
| O21 | C19 | C18 | C22 | 114.0° | 90.0° |
| O21 | C19 | C18 | C08 | 66.1° | 90.1° |
| O21 | C19 | C18 | O20 | 177.7° | 179.9° |
| O21 | C19 | O20 | H20 | 0.0° | 0.1° |
| C06 | C05 | C22 | O23 | 178.7° | 178.4° |
| C05 | C06 | C07 | H11 | 180.0° | 179.9° |
| C06 | C05 | C22 | C18 | 0.2° | 0.7° |
| C05 | C06 | C07 | C08 | 0.5° | 0.1° |
| C06 | C05 | C04 | H9 | 28.6° | 39.2° |
| C06 | C05 | C04 | H10 | 90.6° | 80.2° |
| C05 | C06 | C07 | H12 | 179.5° | 179.9° |
| C05 | C22 | O23 | C18 | 178.5° | 179.1° |
| C05 | C22 | O23 | B02 | 40.9° | 11.2° |
| C22 | C05 | C06 | C07 | 0.3° | 0.4° |
| C05 | C22 | C18 | C08 | 0.3° | 0.5° |
| C05 | C22 | C18 | C19 | 179.9° | 179.4° |
| C22 | C05 | C04 | H9 | 151.8° | 140.9° |
| C22 | C05 | C04 | H10 | 89.0° | 99.7° |
| C22 | C05 | C06 | H11 | 179.7° | 179.6° |
| C22 | O23 | B02 | C03 | 44.0° | 40.2° |
| O23 | C22 | C18 | C08 | 178.7° | 178.6° |
| O23 | C22 | C18 | C19 | 1.4° | 1.4° |
| C22 | O23 | B02 | O01 | 99.7° | 139.8° |
| B02 | O23 | C22 | C18 | 140.6° | 169.7° |
| O23 | B02 | C03 | O01 | 141.1° | 180.0° |
| O23 | B02 | O01 | H6 | 0.0° | 0.1° |
| O23 | B02 | C03 | H7 | 129.7° | 62.1° |
| O23 | B02 | C03 | H8 | 112.3° | 176.6° |
| C06 | C07 | C08 | H12 | 180.0° | 179.9° |
| C06 | C07 | C08 | C18 | 0.6° | 0.3° |
| C06 | C07 | C08 | O09 | 179.9° | 179.7° |
| C22 | C18 | C08 | C07 | 0.4° | 0.0° |
| C22 | C18 | C08 | C19 | 179.9° | 179.9° |
| C22 | C18 | C08 | O09 | 179.8° | 180.0° |
| C22 | C18 | C19 | O20 | 68.3° | 89.9° |
| C03 | B02 | O01 | H6 | 142.3° | 180.0° |
| B02 | C03 | H7 | H8 | 116.9° | 121.3° |
| B02 | C03 | C04 | H9 | 147.3° | 163.6° |
| B02 | C03 | C04 | H10 | 93.5° | 77.0° |
| C07 | C08 | C18 | O09 | 179.4° | 180.0° |
| C07 | C08 | C18 | C19 | 179.7° | 179.9° |
| C07 | C08 | O09 | C10 | 32.3° | 5.7° |
| C08 | C07 | C06 | H11 | 179.5° | 179.9° |
| C08 | C18 | C19 | O20 | 111.6° | 90.0° |
| C18 | C08 | O09 | C10 | 148.4° | 174.2° |
| C18 | C08 | C07 | H12 | 179.4° | 179.6° |
| C19 | C18 | C08 | O09 | 0.3° | 0.0° |
| C18 | C19 | O20 | H20 | 177.6° | 180.0° |
| C08 | O09 | C10 | C11 | 86.2° | 105.8° |
| C08 | O09 | C10 | C17 | 173.4° | 156.7° |
| C08 | O09 | C10 | H1 | 44.9° | 25.5° |
| O09 | C08 | C07 | H12 | 0.1° | 0.4° |
| O01 | B02 | C03 | H7 | 11.4° | 117.9° |
| O01 | B02 | C03 | H8 | 106.6° | 3.4° |
| C12 | C11 | C10 | H13 | 116.4° | 114.6° |
| C12 | C11 | C10 | H14 | 116.4° | 114.6° |
| C12 | C11 | C10 | O09 | 109.7° | 89.2° |
| C11 | C12 | N13 | C17 | 100.5° | 97.5° |
| C11 | C12 | N13 | H15 | 129.3° | 131.1° |
| C11 | C12 | C17 | H15 | 115.2° | 114.5° |
| C11 | C12 | N13 | C14 | 151.0° | 155.0° |
| C12 | C11 | C10 | C17 | 3.4° | 25.4° |
| C12 | C11 | C10 | H1 | 117.9° | 139.9° |
| C11 | C12 | C17 | H4 | 119.8° | 89.1° |
| C11 | C12 | C17 | H5 | 113.0° | 140.0° |
| C12 | C11 | H13 | H14 | 129.6° | 131.3° |
| C11 | C12 | N13 | H16 | 31.0° | 31.0° |
| C11 | C10 | O09 | C17 | 100.3° | 97.5° |
| C11 | C10 | O09 | H1 | 131.1° | 131.3° |
| C10 | C11 | C12 | N13 | 118.3° | 140.0° |
| C11 | C10 | C17 | H1 | 114.4° | 114.5° |
| C11 | C10 | C17 | H4 | 119.7° | 89.2° |
| C11 | C10 | C17 | H5 | 113.0° | 140.1° |
| C10 | C11 | H13 | H14 | 129.7° | 131.2° |
| C10 | C11 | C12 | H15 | 111.7° | 89.2° |
| O09 | C10 | C17 | C12 | 112.3° | 89.2° |
| O09 | C10 | C17 | H1 | 129.9° | 130.8° |
| O09 | C10 | C17 | H4 | 4.1° | 156.2° |
| O09 | C10 | C17 | H5 | 131.3° | 25.4° |
| O09 | C10 | C11 | H13 | 133.9° | 25.4° |
| O09 | C10 | C11 | H14 | 6.7° | 156.3° |
| N13 | C12 | C17 | H15 | 131.0° | 131.0° |
| C12 | N13 | C14 | H16 | 120.0° | 124.0° |
| C12 | N13 | C14 | C15 | 82.3° | 180.0° |
| N13 | C12 | C17 | C10 | 117.2° | 140.0° |
| N13 | C12 | C17 | H4 | 126.4° | 25.4° |
| N13 | C12 | C17 | H5 | 0.9° | 105.5° |
| N13 | C12 | C11 | H13 | 1.9° | 105.5° |
| N13 | C12 | C11 | H14 | 125.3° | 25.5° |
| C12 | N13 | C14 | H18 | 37.8° | 60.0° |
| C12 | N13 | C14 | H19 | 157.7° | 60.0° |
| C17 | C12 | N13 | C14 | 108.5° | 107.5° |
| C12 | C17 | C10 | H4 | 116.3° | 114.6° |
| C12 | C17 | C10 | H5 | 116.4° | 114.6° |
| C12 | C17 | C10 | H1 | 117.8° | 140.0° |
| C12 | C17 | H4 | H5 | 129.7° | 131.3° |
| C17 | C12 | C11 | H13 | 113.0° | 139.9° |
| C17 | C12 | C11 | H14 | 119.8° | 89.1° |
| C17 | C12 | N13 | H16 | 131.5° | 128.5° |
| N13 | C14 | C15 | H18 | 120.0° | 120.0° |
| N13 | C14 | C15 | H19 | 120.0° | 120.0° |
| N13 | C14 | C15 | F16 | 152.2° | 180.0° |
| N13 | C14 | C15 | H2 | 87.8° | 60.0° |
| N13 | C14 | C15 | H3 | 32.2° | 60.1° |
| C14 | N13 | C12 | H15 | 21.7° | 23.9° |
| N13 | C14 | H18 | H19 | 119.9° | 120.1° |
| C14 | C15 | F16 | H2 | 120.0° | 120.0° |
| C14 | C15 | F16 | H3 | 120.0° | 120.0° |
| C14 | C15 | H2 | H3 | 120.0° | 120.0° |
| C15 | C14 | N13 | H16 | 157.7° | 56.0° |
| C15 | C14 | H18 | H19 | 119.9° | 119.9° |
| C10 | C17 | H4 | H5 | 129.7° | 131.2° |
| C17 | C10 | C11 | H13 | 113.0° | 140.0° |
| C17 | C10 | C11 | H14 | 119.8° | 89.1° |
| C10 | C17 | C12 | H15 | 111.8° | 89.1° |
| F16 | C15 | H2 | H3 | 120.0° | 119.9° |
| F16 | C15 | C14 | H18 | 32.1° | 60.0° |
| F16 | C15 | C14 | H19 | 87.8° | 60.0° |
| H1 | C10 | C17 | H4 | 125.9° | 25.4° |
| H1 | C10 | C17 | H5 | 1.4° | 105.4° |
| H1 | C10 | C11 | H13 | 1.5° | 105.5° |
| H1 | C10 | C11 | H14 | 125.7° | 25.4° |
| H2 | C15 | C14 | H18 | 152.1° | 60.0° |
| H2 | C15 | C14 | H19 | 32.2° | 180.0° |
| H3 | C15 | C14 | H18 | 87.9° | 179.9° |
| H3 | C15 | C14 | H19 | 152.2° | 60.0° |
| H4 | C17 | C12 | H15 | 4.6° | 156.4° |
| H5 | C17 | C12 | H15 | 131.8° | 25.5° |
| H7 | C03 | C04 | H9 | 26.3° | 44.3° |
| H7 | C03 | C04 | H10 | 145.6° | 163.7° |
| H8 | C03 | C04 | H9 | 91.7° | 77.0° |
| H8 | C03 | C04 | H10 | 27.5° | 42.4° |
| H11 | C06 | C07 | H12 | 0.5° | 0.2° |
| H13 | C11 | C12 | H15 | 131.9° | 25.3° |
| H14 | C11 | C12 | H15 | 4.7° | 156.2° |
| H15 | C12 | N13 | H16 | 98.3° | 100.1° |
| H16 | N13 | C14 | H18 | 82.3° | 63.9° |
| H16 | N13 | C14 | H19 | 37.7° | 176.0° |
