A1EO0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C04 | sing | 1.53Å | 1.49Å | |
| C05 | C06 | sing | 1.51Å | 1.55Å | |
| C07 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | B02 | sing | 1.60Å | 1.56Å | |
| C06 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| F18 | C17 | sing | 1.40Å | 1.36Å | |
| C25 | O26 | sing | 1.35Å | 1.43Å | |
| C25 | C21 | doub | 1.41Å | 1.38Å | Aromatic |
| O01 | B02 | sing | 1.37Å | 1.62Å | |
| C12 | C11 | sing | 1.54Å | 1.49Å | |
| C12 | N13 | sing | 1.48Å | 1.50Å | |
| O26 | B02 | sing | 1.36Å | 1.33Å | |
| B02 | O03 | sing | 1.37Å | 1.64Å | |
| C09 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | O10 | sing | 1.36Å | 1.41Å | |
| C11 | O10 | sing | 1.43Å | 1.41Å | |
| C11 | C20 | sing | 1.54Å | 1.49Å | |
| C21 | C22 | sing | 1.47Å | 1.52Å | |
| N15 | C16 | sing | 1.46Å | 1.47Å | |
| N15 | C14 | sing | 1.38Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| O24 | C22 | doub | 1.22Å | 1.26Å | |
| N13 | C14 | sing | 1.37Å | 1.47Å | |
| N13 | C20 | sing | 1.48Å | 1.50Å | |
| C22 | O23 | sing | 1.35Å | 1.26Å | |
| C14 | N19 | doub | 1.30Å | 1.25Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | 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 | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| N19 | H17 | sing | 0.97Å | 1.00Å | |
| O23 | H18 | sing | 0.97Å | 0.95Å | |
| N15 | H20 | sing | 0.97Å | 1.00Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C05 | C06 | 114.3° | 109.1° |
| C05 | C04 | B02 | 114.5° | 107.6° |
| C05 | C04 | H7 | 108.2° | 109.8° |
| C05 | C04 | H8 | 108.2° | 109.9° |
| C04 | C05 | H9 | 108.3° | 109.5° |
| C04 | C05 | H10 | 108.3° | 109.5° |
| C05 | C06 | C07 | 120.7° | 118.2° |
| C05 | C06 | C25 | 120.4° | 121.6° |
| C06 | C05 | H9 | 108.3° | 109.5° |
| C06 | C05 | H10 | 108.2° | 109.6° |
| C06 | C07 | C08 | 119.4° | 120.9° |
| C07 | C06 | C25 | 118.9° | 120.2° |
| C06 | C07 | H11 | 120.3° | 119.6° |
| C07 | C08 | C09 | 121.2° | 120.0° |
| C08 | C07 | H11 | 120.3° | 119.5° |
| C07 | C08 | H12 | 119.4° | 120.0° |
| C04 | B02 | O01 | 111.4° | 109.6° |
| C04 | B02 | O26 | 121.8° | 108.5° |
| C04 | B02 | O03 | 107.7° | 109.8° |
| B02 | C04 | H7 | 108.2° | 109.8° |
| B02 | C04 | H8 | 108.2° | 109.9° |
| C06 | C25 | O26 | 121.7° | 123.1° |
| C06 | C25 | C21 | 122.0° | 119.3° |
| C08 | C09 | C21 | 119.0° | 119.7° |
| C08 | C09 | O10 | 122.1° | 120.2° |
| C09 | C08 | H12 | 119.3° | 120.0° |
| F18 | C17 | C16 | 114.0° | 109.5° |
| F18 | C17 | H1 | 108.3° | 109.5° |
| F18 | C17 | H2 | 108.4° | 109.5° |
| O26 | C25 | C21 | 116.3° | 117.6° |
| C25 | O26 | B02 | 114.1° | 116.7° |
| C25 | C21 | C09 | 119.4° | 120.0° |
| C25 | C21 | C22 | 116.6° | 120.0° |
| O01 | B02 | O26 | 99.1° | 109.6° |
| O01 | B02 | O03 | 105.4° | 109.6° |
| B02 | O01 | H5 | 109.5° | 114.0° |
| C11 | C12 | N13 | 89.6° | 86.2° |
| C12 | C11 | O10 | 112.3° | 113.7° |
| C12 | C11 | C20 | 90.1° | 86.3° |
| C12 | C11 | H13 | 113.3° | 113.8° |
| C11 | C12 | H14 | 114.2° | 113.8° |
| C11 | C12 | H15 | 114.2° | 113.7° |
| C12 | N13 | C14 | 136.9° | 134.5° |
| C12 | N13 | C20 | 89.6° | 90.9° |
| N13 | C12 | H14 | 114.2° | 113.7° |
| N13 | C12 | H15 | 114.2° | 113.8° |
| O26 | B02 | O03 | 110.2° | 109.6° |
| B02 | O03 | H6 | 109.5° | 114.0° |
| C21 | C09 | O10 | 118.8° | 120.2° |
| C09 | C21 | C22 | 123.9° | 120.0° |
| C09 | O10 | C11 | 117.1° | 117.0° |
| O10 | C11 | C20 | 110.8° | 113.7° |
| O10 | C11 | H13 | 114.6° | 113.0° |
| C11 | C20 | N13 | 89.7° | 86.2° |
| C11 | C20 | H3 | 114.1° | 113.7° |
| C11 | C20 | H4 | 114.2° | 113.8° |
| C20 | C11 | H13 | 113.3° | 113.7° |
| C21 | C22 | O24 | 123.9° | 120.0° |
| C21 | C22 | O23 | 116.9° | 120.0° |
| C16 | N15 | C14 | 117.4° | 120.0° |
| N15 | C16 | C17 | 117.1° | 109.5° |
| N15 | C16 | H16 | 107.5° | 109.5° |
| C16 | N15 | H20 | 121.3° | 120.0° |
| N15 | C16 | H21 | 107.6° | 109.5° |
| N15 | C14 | N13 | 123.7° | 120.0° |
| N15 | C14 | N19 | 118.6° | 120.0° |
| C14 | N15 | H20 | 121.3° | 120.0° |
| C16 | C17 | H1 | 108.3° | 109.4° |
| C16 | C17 | H2 | 108.3° | 109.4° |
| C17 | C16 | H16 | 107.5° | 109.5° |
| C17 | C16 | H21 | 107.5° | 109.5° |
| O24 | C22 | O23 | 118.8° | 120.0° |
| C14 | N13 | C20 | 133.5° | 134.6° |
| N13 | C14 | N19 | 117.7° | 120.0° |
| N13 | C20 | H3 | 114.2° | 113.7° |
| N13 | C20 | H4 | 114.1° | 113.8° |
| C22 | O23 | H18 | 109.5° | 117.0° |
| C14 | N19 | H17 | 112.0° | 120.0° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H3 | C20 | H4 | 109.5° | 113.0° |
| H7 | C04 | H8 | 109.5° | 109.8° |
| H9 | C05 | H10 | 109.5° | 109.6° |
| H14 | C12 | H15 | 109.5° | 113.0° |
| H16 | C16 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C05 | C06 | H9 | 120.7° | 119.9° |
| C04 | C05 | C06 | H10 | 120.7° | 119.9° |
| C04 | C05 | C06 | C07 | 162.9° | 164.2° |
| C05 | C04 | B02 | H7 | 120.7° | 119.5° |
| C05 | C04 | B02 | H8 | 120.7° | 119.6° |
| C04 | C05 | C06 | C25 | 17.6° | 15.9° |
| C05 | C04 | B02 | O01 | 139.0° | 174.5° |
| C05 | C04 | B02 | O26 | 22.7° | 65.7° |
| C05 | C04 | B02 | O03 | 105.9° | 54.1° |
| C05 | C04 | H7 | H8 | 117.7° | 120.9° |
| C04 | C05 | H9 | H10 | 117.8° | 120.1° |
| C05 | C06 | C07 | C25 | 179.5° | 179.9° |
| C05 | C06 | C07 | C08 | 179.5° | 180.0° |
| C06 | C05 | C04 | B02 | 7.9° | 44.8° |
| C05 | C06 | C25 | O26 | 1.5° | 0.7° |
| C05 | C06 | C25 | C21 | 178.8° | 179.6° |
| C06 | C05 | C04 | H7 | 112.8° | 74.7° |
| C06 | C05 | C04 | H8 | 128.7° | 164.5° |
| C06 | C05 | H9 | H10 | 117.8° | 120.3° |
| C05 | C06 | C07 | H11 | 0.5° | 0.3° |
| C06 | C07 | C08 | H11 | 180.0° | 179.6° |
| C06 | C07 | C08 | C09 | 0.4° | 0.4° |
| C07 | C06 | C25 | O26 | 178.0° | 179.5° |
| C07 | C06 | C25 | C21 | 0.7° | 0.2° |
| C07 | C06 | C05 | H9 | 76.4° | 44.3° |
| C07 | C06 | C05 | H10 | 42.2° | 75.9° |
| C06 | C07 | C08 | H12 | 179.6° | 179.9° |
| C08 | C07 | C06 | C25 | 0.0° | 0.2° |
| C07 | C08 | C09 | H12 | 180.0° | 179.7° |
| C07 | C08 | C09 | C21 | 0.2° | 0.1° |
| C07 | C08 | C09 | O10 | 179.4° | 179.8° |
| C04 | B02 | O26 | C25 | 42.5° | 52.6° |
| C04 | B02 | O01 | O26 | 129.5° | 119.1° |
| C04 | B02 | O01 | O03 | 116.5° | 120.6° |
| C04 | B02 | O26 | O03 | 127.5° | 119.9° |
| C04 | B02 | O01 | H5 | 180.0° | 179.5° |
| C04 | B02 | O03 | H6 | 180.0° | 179.6° |
| B02 | C04 | H7 | H8 | 117.7° | 120.9° |
| B02 | C04 | C05 | H9 | 112.8° | 164.7° |
| B02 | C04 | C05 | H10 | 128.6° | 75.1° |
| C06 | C25 | O26 | C21 | 177.4° | 179.7° |
| C06 | C25 | O26 | B02 | 31.6° | 21.2° |
| C06 | C25 | C21 | C09 | 1.0° | 0.5° |
| C06 | C25 | C21 | C22 | 177.0° | 179.8° |
| C25 | C06 | C05 | H9 | 103.1° | 135.8° |
| C25 | C06 | C05 | H10 | 138.3° | 103.9° |
| C25 | C06 | C07 | H11 | 180.0° | 179.8° |
| C08 | C09 | C21 | C25 | 0.5° | 0.3° |
| C08 | C09 | C21 | O10 | 179.3° | 179.9° |
| C08 | C09 | O10 | C11 | 20.1° | 6.0° |
| C08 | C09 | C21 | C22 | 176.2° | 180.0° |
| C09 | C08 | C07 | H11 | 179.6° | 180.0° |
| F18 | C17 | C16 | N15 | 17.1° | 180.0° |
| F18 | C17 | C16 | H1 | 120.7° | 119.9° |
| F18 | C17 | C16 | H2 | 120.7° | 120.0° |
| F18 | C17 | H1 | H2 | 118.0° | 120.1° |
| F18 | C17 | C16 | H16 | 104.0° | 59.9° |
| F18 | C17 | C16 | H21 | 138.2° | 60.0° |
| C25 | O26 | B02 | O01 | 164.7° | 172.4° |
| C25 | O26 | B02 | O03 | 85.0° | 67.3° |
| O26 | C25 | C21 | C09 | 178.3° | 179.3° |
| O26 | C25 | C21 | C22 | 5.7° | 0.5° |
| C21 | C25 | O26 | B02 | 151.0° | 159.1° |
| C25 | C21 | C09 | C22 | 175.7° | 179.8° |
| C25 | C21 | C09 | O10 | 178.8° | 179.8° |
| C25 | C21 | C22 | O24 | 38.7° | 90.3° |
| C25 | C21 | C22 | O23 | 134.1° | 89.7° |
| O01 | B02 | O26 | O03 | 110.3° | 120.4° |
| O01 | B02 | O03 | H6 | 61.0° | 59.9° |
| O01 | B02 | C04 | H7 | 100.3° | 66.0° |
| O01 | B02 | C04 | H8 | 18.3° | 54.9° |
| C11 | C12 | N13 | H14 | 116.5° | 114.4° |
| C11 | C12 | N13 | H15 | 116.5° | 114.3° |
| C12 | C11 | O10 | C09 | 132.5° | 105.4° |
| C12 | C11 | O10 | C20 | 99.1° | 96.7° |
| C12 | C11 | O10 | H13 | 131.1° | 131.7° |
| C12 | C11 | C20 | H13 | 115.5° | 114.5° |
| C11 | C12 | N13 | C14 | 172.0° | 155.4° |
| C11 | C12 | N13 | C20 | 7.5° | 24.6° |
| C12 | C11 | C20 | H3 | 124.0° | 137.9° |
| C12 | C11 | C20 | H4 | 109.0° | 90.8° |
| C11 | C12 | H14 | H15 | 129.4° | 131.7° |
| N13 | C12 | C11 | O10 | 120.2° | 137.9° |
| C12 | N13 | C14 | N15 | 0.6° | 180.0° |
| C12 | N13 | C14 | C20 | 179.3° | 179.9° |
| C12 | N13 | C14 | N19 | 179.6° | 0.0° |
| C12 | N13 | C20 | H3 | 124.0° | 138.9° |
| C12 | N13 | C20 | H4 | 109.0° | 89.8° |
| N13 | C12 | C11 | H13 | 108.1° | 90.8° |
| N13 | C12 | H14 | H15 | 129.4° | 131.7° |
| O26 | B02 | O01 | H5 | 50.5° | 60.4° |
| O26 | B02 | O03 | H6 | 45.1° | 60.4° |
| O26 | B02 | C04 | H7 | 143.4° | 53.8° |
| O26 | B02 | C04 | H8 | 98.0° | 174.6° |
| O03 | B02 | O01 | H5 | 63.5° | 59.9° |
| O03 | B02 | C04 | H7 | 14.9° | 173.5° |
| O03 | B02 | C04 | H8 | 133.4° | 65.6° |
| C21 | C09 | O10 | C11 | 160.6° | 173.9° |
| C09 | C21 | C22 | O24 | 145.5° | 90.0° |
| C09 | C21 | C22 | O23 | 41.7° | 90.0° |
| C21 | C09 | C08 | H12 | 179.8° | 179.9° |
| C09 | O10 | C11 | C20 | 128.4° | 157.9° |
| O10 | C09 | C21 | C22 | 3.1° | 0.0° |
| O10 | C09 | C08 | H12 | 0.6° | 0.1° |
| C09 | O10 | C11 | H13 | 1.4° | 26.3° |
| O10 | C11 | C20 | H13 | 130.5° | 131.2° |
| O10 | C11 | C20 | N13 | 121.5° | 137.9° |
| O10 | C11 | C20 | H3 | 122.0° | 107.8° |
| O10 | C11 | C20 | H4 | 5.0° | 23.6° |
| O10 | C11 | C12 | H14 | 3.7° | 23.6° |
| O10 | C11 | C12 | H15 | 123.4° | 107.7° |
| C11 | C20 | N13 | C14 | 172.0° | 155.4° |
| C11 | C20 | N13 | H3 | 116.5° | 114.3° |
| C11 | C20 | N13 | H4 | 116.5° | 114.4° |
| C11 | C20 | H3 | H4 | 129.4° | 131.8° |
| C20 | C11 | C12 | H14 | 109.0° | 90.7° |
| C20 | C11 | C12 | H15 | 124.0° | 137.9° |
| C21 | C22 | O24 | O23 | 172.7° | 180.0° |
| C21 | C22 | O23 | H18 | 173.2° | 180.0° |
| C16 | N15 | C14 | H20 | 180.0° | 179.9° |
| N15 | C16 | C17 | H16 | 121.1° | 120.0° |
| N15 | C16 | C17 | H21 | 121.1° | 120.0° |
| C16 | N15 | C14 | N13 | 179.9° | 180.0° |
| C16 | N15 | C14 | N19 | 0.3° | 0.0° |
| N15 | C16 | C17 | H1 | 103.5° | 60.0° |
| N15 | C16 | C17 | H2 | 137.8° | 60.0° |
| N15 | C16 | H16 | H21 | 116.6° | 120.0° |
| C14 | N15 | C16 | C17 | 164.4° | 180.0° |
| N15 | C14 | N13 | N19 | 179.8° | 180.0° |
| N15 | C14 | N13 | C20 | 179.9° | 0.1° |
| C14 | N15 | C16 | H16 | 74.5° | 60.0° |
| N15 | C14 | N19 | H17 | 179.8° | 180.0° |
| C14 | N15 | C16 | H21 | 43.4° | 59.9° |
| C16 | C17 | H1 | H2 | 117.9° | 119.9° |
| C17 | C16 | H16 | H21 | 116.5° | 120.0° |
| C17 | C16 | N15 | H20 | 15.6° | 0.1° |
| O24 | C22 | O23 | H18 | 0.0° | 0.1° |
| C14 | N13 | C20 | H3 | 55.5° | 41.0° |
| C14 | N13 | C20 | H4 | 71.5° | 90.2° |
| C14 | N13 | C12 | H14 | 71.5° | 90.3° |
| C14 | N13 | C12 | H15 | 55.6° | 41.1° |
| N13 | C14 | N19 | H17 | 0.0° | 0.0° |
| N13 | C14 | N15 | H20 | 0.1° | 0.1° |
| C20 | N13 | C14 | N19 | 0.3° | 179.9° |
| N13 | C20 | H3 | H4 | 129.4° | 131.7° |
| N13 | C20 | C11 | H13 | 108.0° | 90.9° |
| C20 | N13 | C12 | H14 | 109.0° | 89.8° |
| C20 | N13 | C12 | H15 | 123.9° | 138.9° |
| N19 | C14 | N15 | H20 | 179.7° | 179.9° |
| H1 | C17 | C16 | H16 | 135.4° | 60.0° |
| H1 | C17 | C16 | H21 | 17.6° | 180.0° |
| H2 | C17 | C16 | H16 | 16.7° | 180.0° |
| H2 | C17 | C16 | H21 | 101.1° | 60.0° |
| H3 | C20 | C11 | H13 | 8.5° | 23.4° |
| H4 | C20 | C11 | H13 | 135.5° | 154.8° |
| H7 | C04 | C05 | H9 | 126.5° | 45.2° |
| H7 | C04 | C05 | H10 | 7.9° | 165.4° |
| H8 | C04 | C05 | H9 | 7.9° | 75.7° |
| H8 | C04 | C05 | H10 | 110.6° | 44.5° |
| H11 | C07 | C08 | H12 | 0.4° | 0.3° |
| H13 | C11 | C12 | H14 | 135.4° | 154.9° |
| H13 | C11 | C12 | H15 | 8.4° | 23.6° |
| H16 | C16 | N15 | H20 | 105.6° | 120.1° |
| H20 | N15 | C16 | H21 | 136.6° | 120.0° |
