A1JFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| O | C5 | doub | 1.21Å | 1.23Å | |
| C5 | N | sing | 1.35Å | 1.35Å | |
| N | C6 | sing | 1.40Å | 1.42Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | C9 | sing | 1.36Å | 1.36Å | |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.49Å | |
| C11 | O2 | doub | 1.22Å | 1.22Å | |
| O3 | C11 | sing | 1.35Å | 1.30Å | |
| C12 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.8° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H6 | 108.4° | 109.5° |
| C1 | C2 | H5 | 108.4° | 109.5° |
| C2 | C3 | C4 | 113.3° | 109.5° |
| C3 | C2 | H6 | 108.4° | 109.5° |
| C3 | C2 | H5 | 108.4° | 109.5° |
| C2 | C3 | H7 | 108.5° | 109.5° |
| C2 | C3 | H8 | 108.5° | 109.5° |
| C3 | C4 | C5 | 113.1° | 109.5° |
| C4 | C3 | H7 | 108.5° | 109.4° |
| C4 | C3 | H8 | 108.5° | 109.5° |
| C3 | C4 | H9 | 108.6° | 109.4° |
| C3 | C4 | H10 | 108.6° | 109.5° |
| C4 | C5 | O | 121.6° | 120.0° |
| C4 | C5 | N | 114.2° | 120.0° |
| C5 | C4 | H9 | 108.6° | 109.5° |
| C5 | C4 | H10 | 108.5° | 109.5° |
| O | C5 | N | 124.2° | 120.0° |
| C5 | N | C6 | 128.4° | 120.0° |
| C5 | N | H11 | 115.8° | 120.0° |
| N | C6 | C7 | 118.1° | 119.9° |
| N | C6 | C12 | 122.4° | 119.9° |
| C6 | N | H11 | 115.8° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.3° |
| C7 | C6 | C12 | 119.6° | 120.1° |
| C6 | C7 | H12 | 119.9° | 119.8° |
| C7 | C8 | C9 | 120.6° | 120.2° |
| C8 | C7 | H12 | 119.9° | 119.8° |
| C7 | C8 | H13 | 119.7° | 119.9° |
| C8 | C9 | O1 | 118.7° | 120.1° |
| C8 | C9 | C10 | 119.7° | 119.8° |
| C9 | C8 | H13 | 119.7° | 119.9° |
| O1 | C9 | C10 | 121.6° | 120.1° |
| C9 | O1 | H14 | 109.5° | 114.0° |
| C9 | C10 | C11 | 119.9° | 120.2° |
| C9 | C10 | C12 | 119.1° | 119.7° |
| C10 | C11 | O2 | 122.4° | 120.0° |
| C10 | C11 | O3 | 114.5° | 120.0° |
| C11 | C10 | C12 | 120.9° | 120.2° |
| O2 | C11 | O3 | 123.1° | 120.0° |
| C11 | O3 | H15 | 109.5° | 117.0° |
| C10 | C12 | C6 | 120.8° | 119.9° |
| C10 | C12 | H16 | 119.6° | 120.1° |
| C6 | C12 | H16 | 119.6° | 120.0° |
| H1 | C1 | H4 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.4° | 109.4° |
| H6 | C2 | H5 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H9 | C4 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H6 | 120.6° | 120.0° |
| C1 | C2 | C3 | H5 | 120.6° | 119.9° |
| C1 | C2 | C3 | C4 | 178.2° | 180.0° |
| C2 | C1 | H1 | H4 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H4 | H3 | 120.0° | 119.9° |
| C1 | C2 | H6 | H5 | 118.0° | 120.0° |
| C1 | C2 | C3 | H7 | 57.6° | 60.0° |
| C1 | C2 | C3 | H8 | 61.2° | 60.0° |
| C2 | C3 | C4 | H7 | 120.5° | 120.0° |
| C2 | C3 | C4 | H8 | 120.6° | 120.0° |
| C2 | C3 | C4 | C5 | 63.5° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H4 | 60.0° | 179.9° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H6 | H5 | 118.1° | 120.0° |
| C2 | C3 | H7 | H8 | 118.2° | 120.0° |
| C2 | C3 | C4 | H9 | 57.0° | 60.0° |
| C2 | C3 | C4 | H10 | 175.9° | 59.9° |
| C3 | C4 | C5 | H9 | 120.5° | 120.0° |
| C3 | C4 | C5 | H10 | 120.6° | 120.0° |
| C3 | C4 | C5 | O | 70.2° | 0.0° |
| C3 | C4 | C5 | N | 109.7° | 180.0° |
| C4 | C3 | C2 | H6 | 61.2° | 60.0° |
| C4 | C3 | C2 | H5 | 57.6° | 60.0° |
| C4 | C3 | H7 | H8 | 118.3° | 120.0° |
| C3 | C4 | H9 | H10 | 118.4° | 120.0° |
| C4 | C5 | O | N | 180.0° | 180.0° |
| C4 | C5 | N | C6 | 179.6° | 174.7° |
| C5 | C4 | C3 | H7 | 175.9° | 60.0° |
| C5 | C4 | C3 | H8 | 57.0° | 60.0° |
| C5 | C4 | H9 | H10 | 118.3° | 120.0° |
| C4 | C5 | N | H11 | 0.4° | 5.3° |
| O | C5 | N | C6 | 0.4° | 5.3° |
| O | C5 | C4 | H9 | 169.2° | 120.0° |
| O | C5 | C4 | H10 | 50.3° | 120.1° |
| O | C5 | N | H11 | 179.6° | 174.7° |
| C5 | N | C6 | H11 | 180.0° | 180.0° |
| C5 | N | C6 | C7 | 170.6° | 146.6° |
| C5 | N | C6 | C12 | 10.3° | 33.6° |
| N | C5 | C4 | H9 | 10.8° | 60.0° |
| N | C5 | C4 | H10 | 129.7° | 60.0° |
| N | C6 | C7 | C12 | 179.1° | 179.8° |
| N | C6 | C7 | C8 | 178.3° | 179.7° |
| N | C6 | C12 | C10 | 178.4° | 179.7° |
| N | C6 | C7 | H12 | 1.6° | 0.3° |
| N | C6 | C12 | H16 | 1.6° | 0.2° |
| C6 | C7 | C8 | H12 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C12 | C10 | 0.7° | 0.1° |
| C6 | C7 | C8 | H13 | 179.9° | 180.0° |
| C7 | C6 | C12 | H16 | 179.3° | 180.0° |
| C7 | C6 | N | H11 | 9.4° | 33.3° |
| C7 | C8 | C9 | H13 | 180.0° | 180.0° |
| C7 | C8 | C9 | O1 | 178.2° | 179.9° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C8 | C7 | C6 | C12 | 0.8° | 0.0° |
| C8 | C9 | O1 | C10 | 178.7° | 179.9° |
| C8 | C9 | C10 | C11 | 175.7° | 180.0° |
| C8 | C9 | C10 | C12 | 0.6° | 0.0° |
| C8 | C9 | O1 | H14 | 180.0° | 90.1° |
| C9 | C8 | C7 | H12 | 179.9° | 180.0° |
| O1 | C9 | C10 | C11 | 5.6° | 0.1° |
| O1 | C9 | C10 | C12 | 178.1° | 179.9° |
| O1 | C9 | C8 | H13 | 1.8° | 0.1° |
| C9 | C10 | C11 | C12 | 176.2° | 180.0° |
| C9 | C10 | C11 | O2 | 162.3° | 0.0° |
| C9 | C10 | C11 | O3 | 17.7° | 180.0° |
| C9 | C10 | C12 | C6 | 0.0° | 0.0° |
| C10 | C9 | O1 | H14 | 1.2° | 90.0° |
| C10 | C9 | C8 | H13 | 179.4° | 180.0° |
| C9 | C10 | C12 | H16 | 180.0° | 180.0° |
| C10 | C11 | O2 | O3 | 180.0° | 180.0° |
| C11 | C10 | C12 | C6 | 176.2° | 180.0° |
| C10 | C11 | O3 | H15 | 180.0° | 179.9° |
| C11 | C10 | C12 | H16 | 3.8° | 0.1° |
| O2 | C11 | C10 | C12 | 13.9° | 180.0° |
| O2 | C11 | O3 | H15 | 0.0° | 0.0° |
| O3 | C11 | C10 | C12 | 166.1° | 0.0° |
| C10 | C12 | C6 | H16 | 180.0° | 179.9° |
| C12 | C6 | C7 | H12 | 179.2° | 179.9° |
| C12 | C6 | N | H11 | 169.8° | 146.5° |
| H1 | C1 | H4 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H6 | 59.4° | 180.0° |
| H1 | C1 | C2 | H5 | 59.4° | 59.9° |
| H4 | C1 | C2 | H6 | 60.6° | 59.9° |
| H4 | C1 | C2 | H5 | 179.4° | 60.1° |
| H3 | C1 | C2 | H6 | 179.4° | 60.0° |
| H3 | C1 | C2 | H5 | 60.7° | 180.0° |
| H6 | C2 | C3 | H7 | 178.3° | 180.0° |
| H6 | C2 | C3 | H8 | 59.4° | 60.0° |
| H5 | C2 | C3 | H7 | 63.0° | 60.0° |
| H5 | C2 | C3 | H8 | 178.1° | 179.9° |
| H7 | C3 | C4 | H9 | 63.5° | 180.0° |
| H7 | C3 | C4 | H10 | 55.4° | 60.1° |
| H8 | C3 | C4 | H9 | 177.6° | 60.0° |
| H8 | C3 | C4 | H10 | 63.5° | 180.0° |
| H12 | C7 | C8 | H13 | 0.1° | 0.0° |
