A1EK5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C8 | sing | 1.36Å | 1.36Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C8 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| C11 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | I1 | sing | 2.09Å | 2.10Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.36Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | O2 | C8 | 118.0° | 117.0° |
| O2 | C9 | H15 | 109.5° | 109.5° |
| O2 | C9 | H16 | 109.5° | 109.5° |
| O2 | C9 | H17 | 109.5° | 109.5° |
| O2 | C8 | C4 | 116.6° | 120.0° |
| O2 | C8 | C10 | 122.5° | 119.9° |
| C4 | C5 | C6 | 114.3° | 109.5° |
| C5 | C4 | C8 | 120.4° | 120.0° |
| C5 | C4 | C3 | 121.1° | 120.0° |
| C4 | C5 | H5 | 108.2° | 109.5° |
| C4 | C5 | H6 | 108.2° | 109.5° |
| C5 | C6 | C7 | 111.1° | 109.5° |
| C5 | C6 | N1 | 112.3° | 109.5° |
| C5 | C6 | H4 | 108.0° | 109.5° |
| C6 | C5 | H5 | 108.2° | 109.5° |
| C6 | C5 | H6 | 108.3° | 109.4° |
| C4 | C8 | C10 | 120.9° | 120.0° |
| C8 | C4 | C3 | 118.5° | 120.0° |
| C8 | C10 | C11 | 119.7° | 119.9° |
| C8 | C10 | H10 | 120.2° | 120.1° |
| C7 | C6 | N1 | 108.5° | 109.4° |
| C7 | C6 | H4 | 108.1° | 109.4° |
| C6 | C7 | H12 | 109.5° | 109.5° |
| C6 | C7 | H13 | 109.5° | 109.5° |
| C6 | C7 | H14 | 109.5° | 109.5° |
| C4 | C3 | C2 | 121.0° | 120.0° |
| C4 | C3 | H11 | 119.5° | 120.0° |
| C10 | C11 | C2 | 120.4° | 120.0° |
| C10 | C11 | I1 | 119.2° | 120.0° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C6 | N1 | H1 | 109.5° | 111.0° |
| C6 | N1 | H2 | 109.5° | 111.0° |
| N1 | C6 | H4 | 108.8° | 109.5° |
| C2 | C11 | I1 | 120.4° | 120.0° |
| C11 | C2 | C3 | 119.6° | 120.0° |
| C11 | C2 | O1 | 118.0° | 120.0° |
| C3 | C2 | O1 | 122.3° | 120.0° |
| C2 | C3 | H11 | 119.5° | 120.0° |
| C2 | O1 | C1 | 117.2° | 117.0° |
| O1 | C1 | H7 | 109.5° | 109.4° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.4° |
| H12 | C7 | H14 | 109.4° | 109.5° |
| H13 | C7 | H14 | 109.4° | 109.5° |
| H15 | C9 | H16 | 109.4° | 109.5° |
| H15 | C9 | H17 | 109.5° | 109.4° |
| H16 | C9 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | O2 | C8 | C4 | 177.9° | 180.0° |
| C9 | O2 | C8 | C10 | 2.1° | 0.0° |
| O2 | C9 | H15 | H16 | 120.0° | 120.1° |
| O2 | C9 | H15 | H17 | 120.0° | 120.0° |
| O2 | C9 | H16 | H17 | 120.0° | 120.0° |
| O2 | C8 | C4 | C5 | 0.0° | 0.3° |
| O2 | C8 | C4 | C10 | 180.0° | 180.0° |
| O2 | C8 | C4 | C3 | 180.0° | 180.0° |
| O2 | C8 | C10 | C11 | 179.9° | 180.0° |
| O2 | C8 | C10 | H10 | 0.0° | 0.0° |
| C8 | O2 | C9 | H15 | 180.0° | 59.9° |
| C8 | O2 | C9 | H16 | 60.0° | 180.0° |
| C8 | O2 | C9 | H17 | 60.0° | 60.0° |
| C4 | C5 | C6 | H5 | 120.7° | 120.0° |
| C4 | C5 | C6 | H6 | 120.7° | 120.0° |
| C5 | C4 | C8 | C3 | 180.0° | 179.7° |
| C5 | C4 | C8 | C10 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 164.1° | 175.0° |
| C4 | C5 | C6 | N1 | 74.2° | 65.0° |
| C5 | C4 | C3 | C2 | 179.9° | 179.7° |
| C4 | C5 | C6 | H4 | 45.7° | 55.0° |
| C4 | C5 | H5 | H6 | 117.8° | 120.0° |
| C5 | C4 | C3 | H11 | 0.1° | 0.0° |
| C6 | C5 | C4 | C8 | 153.0° | 85.2° |
| C5 | C6 | C7 | N1 | 123.9° | 120.0° |
| C5 | C6 | C7 | H4 | 118.3° | 120.0° |
| C6 | C5 | C4 | C3 | 27.0° | 95.0° |
| C5 | C6 | N1 | H4 | 119.5° | 120.0° |
| C5 | C6 | N1 | H1 | 180.0° | 180.0° |
| C5 | C6 | N1 | H2 | 60.0° | 56.0° |
| C6 | C5 | H5 | H6 | 117.8° | 119.9° |
| C5 | C6 | C7 | H12 | 180.0° | 180.0° |
| C5 | C6 | C7 | H13 | 60.0° | 60.0° |
| C5 | C6 | C7 | H14 | 60.0° | 60.0° |
| C4 | C8 | C10 | C11 | 0.1° | 0.0° |
| C8 | C4 | C3 | C2 | 0.1° | 0.0° |
| C8 | C4 | C5 | H5 | 32.3° | 154.7° |
| C8 | C4 | C5 | H6 | 86.2° | 34.7° |
| C4 | C8 | C10 | H10 | 179.9° | 180.0° |
| C8 | C4 | C3 | H11 | 179.8° | 179.8° |
| C10 | C8 | C4 | C3 | 0.0° | 0.0° |
| C8 | C10 | C11 | H10 | 180.0° | 180.0° |
| C8 | C10 | C11 | C2 | 0.2° | 0.0° |
| C8 | C10 | C11 | I1 | 180.0° | 180.0° |
| C7 | C6 | N1 | H4 | 117.3° | 119.9° |
| C7 | C6 | N1 | H1 | 56.8° | 60.0° |
| C7 | C6 | N1 | H2 | 63.2° | 64.0° |
| C7 | C6 | C5 | H5 | 43.4° | 55.0° |
| C7 | C6 | C5 | H6 | 75.2° | 65.0° |
| C6 | C7 | H12 | H13 | 120.0° | 120.0° |
| C6 | C7 | H12 | H14 | 120.0° | 120.0° |
| C6 | C7 | H13 | H14 | 120.0° | 120.0° |
| C4 | C3 | C2 | C11 | 0.2° | 0.0° |
| C4 | C3 | C2 | H11 | 180.0° | 179.7° |
| C4 | C3 | C2 | O1 | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 147.7° | 25.0° |
| C3 | C4 | C5 | H6 | 93.8° | 145.0° |
| C10 | C11 | C2 | I1 | 179.8° | 180.0° |
| C10 | C11 | C2 | C3 | 0.3° | 0.0° |
| C10 | C11 | C2 | O1 | 179.8° | 180.0° |
| C6 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C6 | C5 | H5 | 165.1° | 175.0° |
| N1 | C6 | C5 | H6 | 46.5° | 55.0° |
| N1 | C6 | C7 | H12 | 56.0° | 60.0° |
| N1 | C6 | C7 | H13 | 176.1° | 180.0° |
| N1 | C6 | C7 | H14 | 64.0° | 60.0° |
| C11 | C2 | C3 | O1 | 179.5° | 180.0° |
| C11 | C2 | O1 | C1 | 89.9° | 180.0° |
| C2 | C11 | C10 | H10 | 179.8° | 180.0° |
| C11 | C2 | C3 | H11 | 179.7° | 179.8° |
| I1 | C11 | C2 | C3 | 179.9° | 180.0° |
| I1 | C11 | C2 | O1 | 0.4° | 0.0° |
| I1 | C11 | C10 | H10 | 0.0° | 0.0° |
| C3 | C2 | O1 | C1 | 89.6° | 0.0° |
| C2 | O1 | C1 | H7 | 180.0° | 60.0° |
| C2 | O1 | C1 | H8 | 60.0° | 180.0° |
| C2 | O1 | C1 | H9 | 60.0° | 60.0° |
| O1 | C2 | C3 | H11 | 0.2° | 0.2° |
| O1 | C1 | H7 | H8 | 120.0° | 120.0° |
| O1 | C1 | H7 | H9 | 120.0° | 120.0° |
| O1 | C1 | H8 | H9 | 120.0° | 120.0° |
| H1 | N1 | C6 | H4 | 60.6° | 60.0° |
| H2 | N1 | C6 | H4 | 179.4° | 176.1° |
| H4 | C6 | C5 | H5 | 75.0° | 65.0° |
| H4 | C6 | C5 | H6 | 166.4° | 175.0° |
| H4 | C6 | C7 | H12 | 61.7° | 60.0° |
| H4 | C6 | C7 | H13 | 58.3° | 60.0° |
| H4 | C6 | C7 | H14 | 178.3° | 180.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H12 | C7 | H13 | H14 | 120.0° | 120.0° |
| H15 | C9 | H16 | H17 | 120.0° | 119.9° |
