A1EM2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C24 | sing | 1.33Å | 1.37Å | Aromatic |
| N23 | C22 | doub | 1.33Å | 1.39Å | Aromatic |
| C24 | N25 | doub | 1.31Å | 1.33Å | Aromatic |
| C22 | N21 | sing | 1.34Å | 1.42Å | Aromatic |
| C22 | N26 | sing | 1.37Å | 1.31Å | Aromatic |
| N21 | C14 | doub | 1.33Å | 1.33Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.36Å | Aromatic |
| N25 | N26 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| N26 | C12 | sing | 1.37Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.54Å | |
| C14 | C13 | sing | 1.40Å | 1.36Å | Aromatic |
| C15 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.41Å | Aromatic |
| C12 | N11 | sing | 1.38Å | 1.47Å | |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| N11 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C09 | sing | 1.51Å | 1.60Å | |
| C27 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.36Å | Aromatic |
| C09 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.57Å | |
| C28 | C02 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | O05 | sing | 1.36Å | 1.43Å | |
| C04 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| O05 | C06 | sing | 1.43Å | 1.42Å | |
| C06 | C08 | sing | 1.53Å | 1.54Å | |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | CL01 | sing | 1.74Å | 1.76Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | N23 | C22 | 108.0° | 109.7° |
| N23 | C24 | N25 | 107.8° | 109.7° |
| N23 | C24 | H6 | 126.1° | 125.2° |
| N23 | C22 | N21 | 132.4° | 132.4° |
| N23 | C22 | N26 | 107.7° | 107.2° |
| C24 | N25 | N26 | 107.9° | 107.1° |
| N25 | C24 | H6 | 126.1° | 125.2° |
| N21 | C22 | N26 | 119.9° | 120.4° |
| C22 | N21 | C14 | 120.0° | 121.0° |
| C22 | N26 | N25 | 108.6° | 106.4° |
| C22 | N26 | C12 | 121.0° | 120.4° |
| N21 | C14 | C15 | 119.7° | 119.9° |
| N21 | C14 | C13 | 119.7° | 120.2° |
| C17 | C16 | C15 | 119.9° | 119.8° |
| C16 | C17 | C18 | 119.9° | 120.2° |
| C16 | C17 | H4 | 120.0° | 119.9° |
| C17 | C16 | H17 | 120.0° | 120.1° |
| C16 | C15 | C14 | 119.9° | 120.1° |
| C16 | C15 | C20 | 120.0° | 119.8° |
| C15 | C16 | H17 | 120.1° | 120.0° |
| N25 | N26 | C12 | 130.3° | 133.2° |
| C17 | C18 | C19 | 120.0° | 120.2° |
| C18 | C17 | H4 | 120.0° | 119.9° |
| C17 | C18 | H18 | 120.0° | 119.8° |
| N26 | C12 | C13 | 120.0° | 119.0° |
| N26 | C12 | N11 | 119.4° | 120.5° |
| C15 | C14 | C13 | 120.5° | 119.9° |
| C14 | C15 | C20 | 120.1° | 120.1° |
| C14 | C13 | C12 | 119.3° | 119.0° |
| C14 | C13 | H3 | 120.3° | 120.5° |
| C15 | C20 | C19 | 120.1° | 119.9° |
| C15 | C20 | H5 | 119.9° | 120.1° |
| C18 | C19 | C20 | 120.2° | 120.2° |
| C19 | C18 | H18 | 120.0° | 119.9° |
| C18 | C19 | H19 | 119.9° | 119.9° |
| C13 | C12 | N11 | 120.6° | 120.5° |
| C12 | C13 | H3 | 120.3° | 120.5° |
| C12 | N11 | C10 | 119.9° | 120.0° |
| C12 | N11 | H16 | 106.8° | 120.1° |
| C19 | C20 | H5 | 120.0° | 120.0° |
| C20 | C19 | H19 | 119.9° | 119.9° |
| N11 | C10 | C09 | 109.6° | 109.5° |
| N11 | C10 | H1 | 109.4° | 109.5° |
| N11 | C10 | H2 | 109.4° | 109.5° |
| C10 | N11 | H16 | 106.8° | 119.9° |
| C10 | C09 | C27 | 119.8° | 120.0° |
| C10 | C09 | C04 | 119.7° | 120.0° |
| C09 | C10 | H1 | 109.4° | 109.5° |
| C09 | C10 | H2 | 109.4° | 109.4° |
| C09 | C27 | C28 | 119.8° | 120.1° |
| C27 | C09 | C04 | 120.5° | 120.0° |
| C09 | C27 | H20 | 120.1° | 120.0° |
| C27 | C28 | C02 | 119.9° | 120.1° |
| C27 | C28 | H7 | 120.0° | 120.0° |
| C28 | C27 | H20 | 120.1° | 119.9° |
| C09 | C04 | O05 | 119.1° | 120.0° |
| C09 | C04 | C03 | 119.7° | 119.9° |
| C07 | C06 | O05 | 107.9° | 109.5° |
| C07 | C06 | C08 | 112.5° | 109.5° |
| C07 | C06 | H9 | 109.0° | 109.4° |
| C06 | C07 | H10 | 109.5° | 109.4° |
| C06 | C07 | H11 | 109.5° | 109.5° |
| C06 | C07 | H12 | 109.5° | 109.4° |
| C28 | C02 | C03 | 120.2° | 120.0° |
| C28 | C02 | CL01 | 119.7° | 120.0° |
| C02 | C28 | H7 | 120.1° | 119.9° |
| O05 | C04 | C03 | 121.2° | 120.0° |
| C04 | O05 | C06 | 116.3° | 117.0° |
| C04 | C03 | C02 | 120.0° | 119.9° |
| C04 | C03 | H8 | 120.0° | 120.1° |
| O05 | C06 | C08 | 107.1° | 109.5° |
| O05 | C06 | H9 | 111.0° | 109.5° |
| C08 | C06 | H9 | 109.3° | 109.4° |
| C06 | C08 | H13 | 109.5° | 109.5° |
| C06 | C08 | H14 | 109.5° | 109.5° |
| C06 | C08 | H15 | 109.4° | 109.5° |
| C03 | C02 | CL01 | 120.2° | 120.0° |
| C02 | C03 | H8 | 120.1° | 120.0° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H10 | C07 | H11 | 109.5° | 109.5° |
| H10 | C07 | H12 | 109.5° | 109.5° |
| H11 | C07 | H12 | 109.5° | 109.5° |
| H13 | C08 | H14 | 109.4° | 109.5° |
| H13 | C08 | H15 | 109.5° | 109.4° |
| H14 | C08 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N23 | C24 | N25 | H6 | 180.0° | 179.9° |
| C24 | N23 | C22 | N21 | 179.9° | 180.0° |
| C24 | N23 | C22 | N26 | 0.0° | 0.2° |
| N23 | C24 | N25 | N26 | 0.1° | 0.0° |
| C22 | N23 | C24 | N25 | 0.1° | 0.2° |
| N23 | C22 | N21 | N26 | 179.9° | 179.7° |
| N23 | C22 | N21 | C14 | 179.8° | 180.0° |
| N23 | C22 | N26 | N25 | 0.0° | 0.2° |
| N23 | C22 | N26 | C12 | 179.9° | 179.9° |
| C22 | N23 | C24 | H6 | 179.9° | 179.9° |
| C24 | N25 | N26 | C22 | 0.1° | 0.1° |
| C24 | N25 | N26 | C12 | 179.9° | 179.7° |
| N21 | C22 | N26 | N25 | 179.9° | 180.0° |
| N21 | C22 | N26 | C12 | 0.2° | 0.3° |
| C22 | N21 | C14 | C15 | 179.8° | 180.0° |
| C22 | N21 | C14 | C13 | 0.3° | 0.0° |
| N26 | C22 | N21 | C14 | 0.1° | 0.3° |
| C22 | N26 | N25 | C12 | 179.9° | 179.6° |
| C22 | N26 | C12 | C13 | 0.2° | 0.1° |
| C22 | N26 | C12 | N11 | 179.9° | 180.0° |
| N21 | C14 | C15 | C16 | 19.6° | 179.7° |
| N21 | C14 | C15 | C13 | 179.5° | 180.0° |
| N21 | C14 | C15 | C20 | 160.8° | 0.0° |
| N21 | C14 | C13 | C12 | 0.4° | 0.3° |
| N21 | C14 | C13 | H3 | 179.6° | 180.0° |
| C17 | C16 | C15 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | H4 | 180.0° | 179.3° |
| C17 | C16 | C15 | C14 | 179.8° | 179.7° |
| C17 | C16 | C15 | C20 | 0.1° | 0.1° |
| C16 | C17 | C18 | C19 | 0.1° | 0.7° |
| C16 | C17 | C18 | H18 | 179.9° | 179.3° |
| C15 | C16 | C17 | C18 | 0.0° | 0.4° |
| C16 | C15 | C14 | C20 | 179.7° | 179.7° |
| C16 | C15 | C14 | C13 | 159.9° | 0.3° |
| C16 | C15 | C20 | C19 | 0.2° | 0.3° |
| C15 | C16 | C17 | H4 | 180.0° | 179.7° |
| C16 | C15 | C20 | H5 | 179.8° | 179.7° |
| N25 | N26 | C12 | C13 | 180.0° | 179.6° |
| N25 | N26 | C12 | N11 | 0.0° | 0.4° |
| N26 | N25 | C24 | H6 | 179.9° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.4° |
| C18 | C17 | C16 | H17 | 180.0° | 179.5° |
| C17 | C18 | C19 | H19 | 179.9° | 179.6° |
| N26 | C12 | C13 | C14 | 0.1° | 0.2° |
| N26 | C12 | C13 | N11 | 180.0° | 179.9° |
| N26 | C12 | N11 | C10 | 170.6° | 179.9° |
| N26 | C12 | C13 | H3 | 179.9° | 179.9° |
| N26 | C12 | N11 | H16 | 67.9° | 0.0° |
| C15 | C14 | C13 | C12 | 179.9° | 179.8° |
| C14 | C15 | C20 | C19 | 179.8° | 180.0° |
| C15 | C14 | C13 | H3 | 0.2° | 0.1° |
| C14 | C15 | C20 | H5 | 0.2° | 0.0° |
| C14 | C15 | C16 | H17 | 0.2° | 0.3° |
| C13 | C14 | C15 | C20 | 19.8° | 180.0° |
| C14 | C13 | C12 | H3 | 180.0° | 179.7° |
| C14 | C13 | C12 | N11 | 179.8° | 179.7° |
| C15 | C20 | C19 | C18 | 0.1° | 0.1° |
| C15 | C20 | C19 | H5 | 180.0° | 180.0° |
| C20 | C15 | C16 | H17 | 179.9° | 180.0° |
| C15 | C20 | C19 | H19 | 179.9° | 179.9° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C19 | C18 | C17 | H4 | 179.9° | 180.0° |
| C18 | C19 | C20 | H5 | 179.9° | 180.0° |
| C13 | C12 | N11 | C10 | 9.4° | 0.0° |
| C13 | C12 | N11 | H16 | 112.1° | 180.0° |
| C12 | N11 | C10 | H16 | 121.4° | 179.9° |
| C12 | N11 | C10 | C09 | 93.4° | 180.0° |
| C12 | N11 | C10 | H1 | 146.6° | 60.0° |
| C12 | N11 | C10 | H2 | 26.6° | 60.0° |
| N11 | C12 | C13 | H3 | 0.1° | 0.0° |
| C20 | C19 | C18 | H18 | 180.0° | 179.5° |
| N11 | C10 | C09 | H1 | 120.0° | 120.0° |
| N11 | C10 | C09 | H2 | 120.0° | 120.0° |
| N11 | C10 | C09 | C27 | 28.0° | 99.7° |
| N11 | C10 | C09 | C04 | 151.9° | 80.0° |
| N11 | C10 | H1 | H2 | 119.9° | 120.0° |
| C10 | C09 | C27 | C04 | 179.9° | 179.8° |
| C10 | C09 | C27 | C28 | 180.0° | 179.7° |
| C10 | C09 | C04 | O05 | 0.3° | 0.0° |
| C10 | C09 | C04 | C03 | 179.9° | 180.0° |
| C09 | C10 | H1 | H2 | 119.9° | 120.0° |
| C09 | C10 | N11 | H16 | 28.0° | 0.0° |
| C10 | C09 | C27 | H20 | 0.0° | 0.0° |
| C09 | C27 | C28 | H20 | 180.0° | 179.7° |
| C09 | C27 | C28 | C02 | 0.0° | 0.5° |
| C27 | C09 | C04 | O05 | 179.9° | 179.7° |
| C27 | C09 | C04 | C03 | 0.3° | 0.2° |
| C27 | C09 | C10 | H1 | 92.1° | 20.2° |
| C27 | C09 | C10 | H2 | 148.0° | 140.2° |
| C09 | C27 | C28 | H7 | 180.0° | 179.7° |
| C28 | C27 | C09 | C04 | 0.2° | 0.5° |
| C27 | C28 | C02 | H7 | 180.0° | 179.7° |
| C27 | C28 | C02 | C03 | 0.0° | 0.2° |
| C27 | C28 | C02 | CL01 | 180.0° | 179.7° |
| C09 | C04 | O05 | C03 | 179.6° | 180.0° |
| C09 | C04 | O05 | C06 | 140.4° | 174.4° |
| C09 | C04 | C03 | C02 | 0.3° | 0.1° |
| C04 | C09 | C10 | H1 | 88.1° | 160.0° |
| C04 | C09 | C10 | H2 | 31.9° | 40.0° |
| C09 | C04 | C03 | H8 | 179.8° | 180.0° |
| C04 | C09 | C27 | H20 | 179.9° | 179.7° |
| C07 | C06 | O05 | C04 | 58.5° | 154.9° |
| C07 | C06 | O05 | C08 | 121.4° | 120.1° |
| C07 | C06 | O05 | H9 | 119.4° | 120.0° |
| C07 | C06 | C08 | H9 | 121.2° | 120.0° |
| C06 | C07 | H10 | H11 | 120.0° | 120.0° |
| C06 | C07 | H10 | H12 | 120.0° | 120.0° |
| C06 | C07 | H11 | H12 | 120.0° | 120.0° |
| C07 | C06 | C08 | H13 | 180.0° | 180.0° |
| C07 | C06 | C08 | H14 | 60.0° | 59.9° |
| C07 | C06 | C08 | H15 | 60.0° | 60.0° |
| C28 | C02 | C03 | C04 | 0.1° | 0.1° |
| C28 | C02 | C03 | CL01 | 180.0° | 179.9° |
| C28 | C02 | C03 | H8 | 179.9° | 180.0° |
| C02 | C28 | C27 | H20 | 180.0° | 179.8° |
| C04 | O05 | C06 | C08 | 179.9° | 85.0° |
| O05 | C04 | C03 | C02 | 179.8° | 180.0° |
| O05 | C04 | C03 | H8 | 0.2° | 0.0° |
| C04 | O05 | C06 | H9 | 60.9° | 34.9° |
| C03 | C04 | O05 | C06 | 40.0° | 5.5° |
| C04 | C03 | C02 | H8 | 180.0° | 179.9° |
| C04 | C03 | C02 | CL01 | 179.8° | 180.0° |
| O05 | C06 | C08 | H9 | 120.3° | 120.0° |
| O05 | C06 | C07 | H10 | 180.0° | 60.0° |
| O05 | C06 | C07 | H11 | 60.0° | 180.0° |
| O05 | C06 | C07 | H12 | 60.0° | 60.0° |
| O05 | C06 | C08 | H13 | 61.6° | 59.9° |
| O05 | C06 | C08 | H14 | 58.4° | 180.0° |
| O05 | C06 | C08 | H15 | 178.4° | 60.0° |
| C08 | C06 | C07 | H10 | 62.1° | 60.0° |
| C08 | C06 | C07 | H11 | 57.9° | 60.0° |
| C08 | C06 | C07 | H12 | 177.9° | 180.0° |
| C06 | C08 | H13 | H14 | 120.0° | 120.0° |
| C06 | C08 | H13 | H15 | 120.0° | 120.0° |
| C06 | C08 | H14 | H15 | 120.0° | 120.0° |
| C03 | C02 | C28 | H7 | 180.0° | 180.0° |
| CL01 | C02 | C28 | H7 | 0.0° | 0.0° |
| CL01 | C02 | C03 | H8 | 0.1° | 0.1° |
| H1 | C10 | N11 | H16 | 92.0° | 119.9° |
| H2 | C10 | N11 | H16 | 148.1° | 120.0° |
| H4 | C17 | C16 | H17 | 0.0° | 0.2° |
| H4 | C17 | C18 | H18 | 0.1° | 0.0° |
| H5 | C20 | C19 | H19 | 0.1° | 0.0° |
| H7 | C28 | C27 | H20 | 0.0° | 0.0° |
| H9 | C06 | C07 | H10 | 59.3° | 180.0° |
| H9 | C06 | C07 | H11 | 179.3° | 60.0° |
| H9 | C06 | C07 | H12 | 60.6° | 60.0° |
| H9 | C06 | C08 | H13 | 58.8° | 60.0° |
| H9 | C06 | C08 | H14 | 178.7° | 60.0° |
| H9 | C06 | C08 | H15 | 61.3° | 180.0° |
| H10 | C07 | H11 | H12 | 120.0° | 120.0° |
| H13 | C08 | H14 | H15 | 120.0° | 119.9° |
| H18 | C18 | C19 | H19 | 0.1° | 0.5° |
