A1JHA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | N2 | sing | 1.40Å | 1.40Å | |
| N2 | C2 | sing | 1.35Å | 1.37Å | |
| C2 | O2 | doub | 1.22Å | 1.25Å | |
| C2 | C3 | sing | 1.48Å | 1.42Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | O3 | sing | 1.36Å | 1.37Å | |
| O3 | C6 | sing | 1.43Å | 1.45Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | F1 | sing | 1.35Å | 1.36Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C15 | sing | 1.48Å | 1.40Å | |
| C3 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 119.1° | 120.2° |
| O1 | C1 | C15 | 122.9° | 120.3° |
| C1 | N1 | N2 | 122.1° | 122.0° |
| N1 | C1 | C15 | 118.1° | 119.5° |
| C1 | N1 | H1 | 119.0° | 119.0° |
| N1 | N2 | C2 | 120.9° | 122.0° |
| N2 | N1 | H1 | 118.9° | 119.0° |
| N1 | N2 | H2 | 119.6° | 119.0° |
| N2 | C2 | O2 | 119.5° | 120.3° |
| N2 | C2 | C3 | 117.8° | 119.5° |
| C2 | N2 | H2 | 119.6° | 119.1° |
| O2 | C2 | C3 | 122.7° | 120.3° |
| C2 | C3 | C4 | 120.3° | 121.6° |
| C2 | C3 | C15 | 120.4° | 118.5° |
| C3 | C4 | C5 | 120.0° | 119.6° |
| C4 | C3 | C15 | 119.3° | 119.9° |
| C3 | C4 | H3 | 120.0° | 120.2° |
| C4 | C5 | O3 | 122.9° | 119.8° |
| C4 | C5 | C13 | 119.6° | 120.4° |
| C5 | C4 | H3 | 120.0° | 120.2° |
| C5 | O3 | C6 | 117.2° | 117.0° |
| O3 | C5 | C13 | 117.5° | 119.8° |
| O3 | C6 | C7 | 110.4° | 109.5° |
| O3 | C6 | H4 | 109.2° | 109.5° |
| O3 | C6 | H5 | 109.2° | 109.5° |
| C6 | C7 | C8 | 121.1° | 120.0° |
| C6 | C7 | C12 | 119.7° | 120.0° |
| C7 | C6 | H4 | 109.2° | 109.4° |
| C7 | C6 | H5 | 109.2° | 109.5° |
| C7 | C8 | C9 | 120.4° | 120.1° |
| C8 | C7 | C12 | 119.1° | 120.0° |
| C7 | C8 | H6 | 119.8° | 120.0° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C9 | C8 | H6 | 119.8° | 120.0° |
| C8 | C9 | H7 | 119.6° | 120.0° |
| C9 | C10 | C11 | 117.6° | 120.0° |
| C10 | C9 | H7 | 119.6° | 120.0° |
| C9 | C10 | H8 | 121.2° | 120.0° |
| C10 | C11 | F1 | 119.0° | 120.0° |
| C10 | C11 | C12 | 123.1° | 119.9° |
| C11 | C10 | H8 | 121.2° | 120.0° |
| F1 | C11 | C12 | 117.9° | 120.1° |
| C11 | C12 | C7 | 119.0° | 120.0° |
| C11 | C12 | H9 | 120.5° | 120.0° |
| C5 | C13 | C14 | 120.6° | 120.5° |
| C5 | C13 | H10 | 119.7° | 119.8° |
| C13 | C14 | C15 | 120.7° | 119.7° |
| C13 | C14 | H11 | 119.7° | 120.1° |
| C14 | C13 | H10 | 119.7° | 119.8° |
| C14 | C15 | C1 | 119.5° | 121.5° |
| C14 | C15 | C3 | 119.7° | 119.9° |
| C15 | C14 | H11 | 119.6° | 120.1° |
| C1 | C15 | C3 | 120.8° | 118.5° |
| C7 | C12 | H9 | 120.5° | 120.0° |
| H4 | C6 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C15 | 179.6° | 179.4° |
| O1 | C1 | N1 | N2 | 178.2° | 180.0° |
| O1 | C1 | C15 | C14 | 0.8° | 0.9° |
| O1 | C1 | C15 | C3 | 179.1° | 180.0° |
| O1 | C1 | N1 | H1 | 1.7° | 0.3° |
| C1 | N1 | N2 | H1 | 180.0° | 179.7° |
| C1 | N1 | N2 | C2 | 2.2° | 0.4° |
| N1 | C1 | C15 | C14 | 179.6° | 179.8° |
| N1 | C1 | C15 | C3 | 0.5° | 0.6° |
| C1 | N1 | N2 | H2 | 177.8° | 180.0° |
| N1 | N2 | C2 | H2 | 180.0° | 179.7° |
| N1 | N2 | C2 | O2 | 179.6° | 180.0° |
| N1 | N2 | C2 | C3 | 2.0° | 0.0° |
| N2 | N1 | C1 | C15 | 1.4° | 0.6° |
| N2 | C2 | O2 | C3 | 178.4° | 180.0° |
| N2 | C2 | C3 | C4 | 176.7° | 180.0° |
| N2 | C2 | C3 | C15 | 1.1° | 0.0° |
| C2 | N2 | N1 | H1 | 177.8° | 180.0° |
| O2 | C2 | C3 | C4 | 1.7° | 0.0° |
| O2 | C2 | C3 | C15 | 179.5° | 180.0° |
| O2 | C2 | N2 | H2 | 0.4° | 0.3° |
| C2 | C3 | C4 | C15 | 177.8° | 180.0° |
| C2 | C3 | C4 | C5 | 179.8° | 180.0° |
| C2 | C3 | C15 | C14 | 179.7° | 179.5° |
| C2 | C3 | C15 | C1 | 0.4° | 0.3° |
| C2 | C3 | C4 | H3 | 0.2° | 0.3° |
| C3 | C2 | N2 | H2 | 178.1° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | O3 | 177.8° | 179.7° |
| C3 | C4 | C5 | C13 | 1.0° | 0.3° |
| C4 | C3 | C15 | C14 | 2.5° | 0.6° |
| C4 | C3 | C15 | C1 | 177.4° | 179.7° |
| C4 | C5 | O3 | C13 | 178.8° | 180.0° |
| C4 | C5 | O3 | C6 | 27.9° | 180.0° |
| C4 | C5 | C13 | C14 | 0.2° | 0.0° |
| C5 | C4 | C3 | C15 | 2.4° | 0.0° |
| C4 | C5 | C13 | H10 | 179.8° | 180.0° |
| C5 | O3 | C6 | C7 | 163.9° | 180.0° |
| O3 | C5 | C13 | C14 | 179.1° | 180.0° |
| O3 | C5 | C4 | H3 | 2.2° | 0.0° |
| C5 | O3 | C6 | H4 | 76.0° | 60.0° |
| C5 | O3 | C6 | H5 | 43.7° | 60.0° |
| O3 | C5 | C13 | H10 | 0.9° | 0.0° |
| O3 | C6 | C7 | H4 | 120.1° | 120.0° |
| O3 | C6 | C7 | H5 | 120.1° | 120.0° |
| O3 | C6 | C7 | C8 | 134.4° | 90.0° |
| C6 | O3 | C5 | C13 | 153.3° | 0.0° |
| O3 | C6 | C7 | C12 | 47.4° | 90.0° |
| O3 | C6 | H4 | H5 | 119.6° | 120.0° |
| C6 | C7 | C8 | C12 | 178.2° | 180.0° |
| C6 | C7 | C8 | C9 | 179.7° | 179.8° |
| C6 | C7 | C12 | C11 | 178.9° | 179.9° |
| C7 | C6 | H4 | H5 | 119.6° | 120.0° |
| C6 | C7 | C8 | H6 | 0.3° | 0.0° |
| C6 | C7 | C12 | H9 | 1.1° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 1.6° | 0.2° |
| C8 | C7 | C12 | C11 | 0.6° | 0.1° |
| C8 | C7 | C6 | H4 | 14.3° | 150.0° |
| C8 | C7 | C6 | H5 | 105.5° | 30.0° |
| C7 | C8 | C9 | H7 | 178.4° | 180.0° |
| C8 | C7 | C12 | H9 | 179.4° | 180.0° |
| C8 | C9 | C10 | H7 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.9° | 0.0° |
| C9 | C8 | C7 | C12 | 1.4° | 0.2° |
| C8 | C9 | C10 | H8 | 179.1° | 180.0° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | F1 | 179.3° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.3° |
| C10 | C9 | C8 | H6 | 178.4° | 180.0° |
| C10 | C11 | F1 | C12 | 179.4° | 179.7° |
| C10 | C11 | C12 | C7 | 0.1° | 0.4° |
| C11 | C10 | C9 | H7 | 179.1° | 179.7° |
| C10 | C11 | C12 | H9 | 179.9° | 179.7° |
| F1 | C11 | C12 | C7 | 179.5° | 180.0° |
| F1 | C11 | C10 | H8 | 0.7° | 0.1° |
| F1 | C11 | C12 | H9 | 0.5° | 0.1° |
| C11 | C12 | C7 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | H8 | 180.0° | 179.7° |
| C5 | C13 | C14 | H10 | 180.0° | 180.0° |
| C5 | C13 | C14 | C15 | 0.1° | 0.5° |
| C13 | C5 | C4 | H3 | 179.0° | 180.0° |
| C5 | C13 | C14 | H11 | 179.9° | 179.7° |
| C13 | C14 | C15 | H11 | 180.0° | 179.2° |
| C13 | C14 | C15 | C1 | 178.6° | 180.0° |
| C13 | C14 | C15 | C3 | 1.3° | 0.8° |
| C14 | C15 | C1 | C3 | 179.9° | 179.2° |
| C15 | C14 | C13 | H10 | 179.9° | 179.5° |
| C1 | C15 | C14 | H11 | 1.4° | 0.9° |
| C15 | C1 | N1 | H1 | 178.6° | 179.7° |
| C15 | C3 | C4 | H3 | 177.7° | 179.7° |
| C3 | C15 | C14 | H11 | 178.8° | 180.0° |
| C12 | C7 | C6 | H4 | 167.5° | 30.0° |
| C12 | C7 | C6 | H5 | 72.8° | 150.0° |
| C12 | C7 | C8 | H6 | 178.6° | 180.0° |
| H11 | C14 | C13 | H10 | 0.1° | 0.3° |
| H6 | C8 | C9 | H7 | 1.6° | 0.3° |
| H7 | C9 | C10 | H8 | 0.9° | 0.2° |
| H1 | N1 | N2 | H2 | 2.2° | 0.3° |
