A1EM6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C1 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| C6 | C1 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C5 | 107.4° | 109.5° |
| O1 | C1 | C6 | 110.0° | 109.5° |
| O1 | C1 | C2 | 109.6° | 109.6° |
| C1 | O1 | H16 | 109.5° | 114.0° |
| C4 | C5 | C1 | 110.9° | 109.3° |
| C5 | C4 | N1 | 111.1° | 109.5° |
| C5 | C4 | H3 | 109.1° | 109.5° |
| C5 | C4 | H4 | 109.0° | 109.4° |
| C4 | C5 | H5 | 109.1° | 109.5° |
| C4 | C5 | H6 | 109.1° | 109.5° |
| C5 | C1 | C6 | 111.6° | 109.5° |
| C5 | C1 | C2 | 108.2° | 109.2° |
| C1 | C5 | H5 | 109.1° | 109.5° |
| C1 | C5 | H6 | 109.1° | 109.5° |
| C11 | C10 | C9 | 120.5° | 120.0° |
| C10 | C11 | C6 | 120.5° | 120.0° |
| C11 | C10 | H9 | 119.8° | 120.1° |
| C10 | C11 | H10 | 119.8° | 120.0° |
| C10 | C9 | C8 | 120.0° | 120.0° |
| C9 | C10 | H9 | 119.8° | 120.0° |
| C10 | C9 | H15 | 120.0° | 120.0° |
| C11 | C6 | C1 | 121.2° | 120.0° |
| C11 | C6 | C7 | 118.1° | 120.0° |
| C6 | C11 | H10 | 119.8° | 120.0° |
| C9 | C8 | C7 | 119.8° | 119.9° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | H15 | 120.0° | 120.0° |
| C4 | N1 | C3 | 110.6° | 111.2° |
| C4 | N1 | H1 | 109.2° | 111.0° |
| N1 | C4 | H3 | 109.0° | 109.5° |
| N1 | C4 | H4 | 109.1° | 109.5° |
| C1 | C6 | C7 | 120.7° | 120.0° |
| C6 | C1 | C2 | 110.1° | 109.5° |
| C6 | C7 | C8 | 121.1° | 120.0° |
| C6 | C7 | H7 | 119.4° | 120.0° |
| C8 | C7 | H7 | 119.5° | 120.0° |
| C7 | C8 | H8 | 120.1° | 120.0° |
| C1 | C2 | C3 | 112.2° | 109.2° |
| C1 | C2 | H11 | 108.8° | 109.6° |
| C1 | C2 | H12 | 108.8° | 109.5° |
| N1 | C3 | C2 | 111.2° | 109.5° |
| C3 | N1 | H1 | 109.2° | 111.0° |
| N1 | C3 | H13 | 109.0° | 109.5° |
| N1 | C3 | H14 | 109.0° | 109.5° |
| C3 | C2 | H11 | 108.8° | 109.5° |
| C3 | C2 | H12 | 108.8° | 109.5° |
| C2 | C3 | H13 | 109.0° | 109.4° |
| C2 | C3 | H14 | 109.1° | 109.4° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.6° |
| H13 | C3 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C5 | C4 | 63.9° | 62.4° |
| O1 | C1 | C5 | C6 | 120.6° | 120.1° |
| O1 | C1 | C5 | C2 | 118.3° | 120.0° |
| O1 | C1 | C6 | C11 | 128.1° | 149.8° |
| O1 | C1 | C6 | C2 | 120.9° | 120.2° |
| O1 | C1 | C6 | C7 | 52.3° | 29.9° |
| O1 | C1 | C2 | C3 | 63.5° | 62.3° |
| O1 | C1 | C5 | H5 | 175.9° | 177.7° |
| O1 | C1 | C5 | H6 | 56.3° | 57.6° |
| O1 | C1 | C2 | H11 | 176.1° | 177.8° |
| O1 | C1 | C2 | H12 | 56.9° | 57.6° |
| C4 | C5 | C1 | H5 | 120.2° | 119.9° |
| C4 | C5 | C1 | H6 | 120.2° | 120.0° |
| C5 | C4 | N1 | H3 | 120.3° | 120.0° |
| C5 | C4 | N1 | H4 | 120.2° | 120.0° |
| C4 | C5 | C1 | C6 | 175.5° | 177.5° |
| C4 | C5 | C1 | C2 | 54.3° | 57.7° |
| C5 | C4 | N1 | C3 | 59.9° | 61.8° |
| C5 | C4 | N1 | H1 | 179.9° | 174.2° |
| C5 | C4 | H3 | H4 | 119.3° | 119.9° |
| C4 | C5 | H5 | H6 | 119.3° | 120.1° |
| C5 | C1 | C6 | C11 | 9.0° | 29.7° |
| C1 | C5 | C4 | N1 | 58.9° | 59.2° |
| C5 | C1 | C6 | C2 | 120.1° | 119.7° |
| C5 | C1 | C6 | C7 | 171.3° | 150.0° |
| C5 | C1 | C2 | C3 | 53.3° | 57.7° |
| C1 | C5 | C4 | H3 | 61.3° | 179.2° |
| C1 | C5 | C4 | H4 | 179.1° | 60.8° |
| C1 | C5 | H5 | H6 | 119.3° | 120.1° |
| C5 | C1 | C2 | H11 | 67.1° | 62.2° |
| C5 | C1 | C2 | H12 | 173.7° | 177.6° |
| C5 | C1 | O1 | H16 | 180.0° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 179.8° |
| C10 | C11 | C6 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.6° | 0.1° |
| C10 | C11 | C6 | C1 | 179.9° | 180.0° |
| C10 | C11 | C6 | C7 | 0.3° | 0.3° |
| C11 | C10 | C9 | H15 | 179.4° | 180.0° |
| C9 | C10 | C11 | C6 | 0.1° | 0.1° |
| C10 | C9 | C8 | H15 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.7° | 0.2° |
| C10 | C9 | C8 | H8 | 179.3° | 179.8° |
| C9 | C10 | C11 | H10 | 179.9° | 180.0° |
| C11 | C6 | C1 | C7 | 179.6° | 179.7° |
| C11 | C6 | C7 | C8 | 0.2° | 0.2° |
| C11 | C6 | C1 | C2 | 111.0° | 90.0° |
| C11 | C6 | C7 | H7 | 179.8° | 179.7° |
| C6 | C11 | C10 | H9 | 179.9° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 179.7° | 180.0° |
| C8 | C9 | C10 | H9 | 179.4° | 179.7° |
| C4 | N1 | C3 | H1 | 120.2° | 124.0° |
| C4 | N1 | C3 | C2 | 58.2° | 61.8° |
| N1 | C4 | H3 | H4 | 119.2° | 120.0° |
| N1 | C4 | C5 | H5 | 61.3° | 60.7° |
| N1 | C4 | C5 | H6 | 179.1° | 179.1° |
| C4 | N1 | C3 | H13 | 62.0° | 58.2° |
| C4 | N1 | C3 | H14 | 178.5° | 178.2° |
| C1 | C6 | C7 | C8 | 179.8° | 179.9° |
| C6 | C1 | C2 | C3 | 175.5° | 177.5° |
| C6 | C1 | C5 | H5 | 55.3° | 57.6° |
| C6 | C1 | C5 | H6 | 64.3° | 62.5° |
| C1 | C6 | C7 | H7 | 0.2° | 0.0° |
| C1 | C6 | C11 | H10 | 0.1° | 0.1° |
| C6 | C1 | C2 | H11 | 55.0° | 57.7° |
| C6 | C1 | C2 | H12 | 64.1° | 62.6° |
| C6 | C1 | O1 | H16 | 58.4° | 59.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C1 | C2 | 68.6° | 90.3° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C7 | C6 | C11 | H10 | 179.7° | 179.8° |
| C7 | C8 | C9 | H15 | 179.2° | 179.9° |
| C1 | C2 | C3 | N1 | 56.1° | 59.2° |
| C1 | C2 | C3 | H11 | 120.4° | 119.9° |
| C1 | C2 | C3 | H12 | 120.4° | 119.9° |
| C2 | C1 | C5 | H5 | 65.9° | 62.3° |
| C2 | C1 | C5 | H6 | 174.5° | 177.6° |
| C1 | C2 | H11 | H12 | 118.8° | 120.2° |
| C1 | C2 | C3 | H13 | 64.2° | 60.8° |
| C1 | C2 | C3 | H14 | 176.3° | 179.2° |
| C2 | C1 | O1 | H16 | 62.7° | 60.3° |
| N1 | C3 | C2 | H13 | 120.3° | 120.0° |
| N1 | C3 | C2 | H14 | 120.3° | 120.0° |
| C3 | N1 | C4 | H3 | 60.3° | 178.2° |
| C3 | N1 | C4 | H4 | 179.8° | 58.2° |
| N1 | C3 | C2 | H11 | 64.3° | 60.7° |
| N1 | C3 | C2 | H12 | 176.5° | 179.1° |
| N1 | C3 | H13 | H14 | 119.2° | 120.0° |
| C2 | C3 | N1 | H1 | 178.4° | 174.2° |
| C3 | C2 | H11 | H12 | 118.7° | 120.1° |
| C2 | C3 | H13 | H14 | 119.2° | 119.9° |
| H1 | N1 | C4 | H3 | 59.9° | 54.1° |
| H1 | N1 | C4 | H4 | 59.7° | 65.9° |
| H1 | N1 | C3 | H13 | 58.2° | 65.8° |
| H1 | N1 | C3 | H14 | 61.3° | 54.2° |
| H3 | C4 | C5 | H5 | 178.4° | 59.3° |
| H3 | C4 | C5 | H6 | 58.9° | 60.8° |
| H4 | C4 | C5 | H5 | 58.9° | 179.2° |
| H4 | C4 | C5 | H6 | 60.7° | 59.1° |
| H7 | C7 | C8 | H8 | 0.3° | 0.0° |
| H8 | C8 | C9 | H15 | 0.8° | 0.1° |
| H9 | C10 | C11 | H10 | 0.1° | 0.1° |
| H9 | C10 | C9 | H15 | 0.6° | 0.1° |
| H11 | C2 | C3 | H13 | 175.4° | 179.2° |
| H11 | C2 | C3 | H14 | 55.9° | 59.3° |
| H12 | C2 | C3 | H13 | 56.2° | 59.1° |
| H12 | C2 | C3 | H14 | 63.2° | 60.8° |
