A1CWJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.52Å | 1.52Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C5 | sing | 1.40Å | 1.41Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | O2 | sing | 1.36Å | 1.38Å | |
| C2 | O2 | sing | 1.43Å | 1.45Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.1° | 109.3° |
| C1 | C2 | O2 | 110.0° | 108.9° |
| C1 | C2 | H4 | 109.2° | 109.2° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 111.8° | 110.2° |
| C3 | C2 | O2 | 108.5° | 110.5° |
| C2 | C3 | H5 | 108.9° | 109.5° |
| C2 | C3 | H6 | 108.9° | 109.0° |
| C3 | C2 | H4 | 109.0° | 109.3° |
| C3 | C4 | O1 | 122.3° | 120.2° |
| C3 | C4 | N1 | 114.6° | 119.7° |
| C4 | C3 | H5 | 108.9° | 109.3° |
| C4 | C3 | H6 | 108.9° | 109.4° |
| O1 | C4 | N1 | 123.1° | 120.1° |
| C4 | N1 | C5 | 127.0° | 119.3° |
| C4 | N1 | H7 | 116.5° | 120.3° |
| N1 | C5 | C6 | 123.9° | 120.6° |
| N1 | C5 | C10 | 117.0° | 119.3° |
| C5 | N1 | H7 | 116.5° | 120.4° |
| C5 | C6 | C7 | 120.2° | 119.8° |
| C6 | C5 | C10 | 119.1° | 120.0° |
| C5 | C6 | H8 | 119.9° | 120.1° |
| C6 | C7 | C8 | 120.4° | 120.2° |
| C6 | C7 | H9 | 119.8° | 119.9° |
| C7 | C6 | H8 | 119.9° | 120.1° |
| C7 | C8 | C9 | 120.4° | 120.2° |
| C8 | C7 | H9 | 119.8° | 119.8° |
| C7 | C8 | H10 | 119.8° | 119.9° |
| C8 | C9 | C10 | 119.8° | 119.9° |
| C9 | C8 | H10 | 119.8° | 119.9° |
| C8 | C9 | H11 | 120.1° | 120.0° |
| C9 | C10 | C5 | 120.2° | 119.8° |
| C9 | C10 | O2 | 123.6° | 120.5° |
| C10 | C9 | H11 | 120.1° | 120.0° |
| C5 | C10 | O2 | 116.2° | 119.8° |
| C10 | O2 | C2 | 120.1° | 117.1° |
| O2 | C2 | H4 | 110.0° | 109.6° |
| H5 | C3 | H6 | 109.4° | 109.3° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O2 | 120.4° | 119.9° |
| C1 | C2 | C3 | H4 | 119.8° | 119.4° |
| C1 | C2 | C3 | C4 | 164.7° | 164.2° |
| C1 | C2 | O2 | C10 | 72.0° | 76.8° |
| C1 | C2 | O2 | H4 | 120.3° | 119.3° |
| C1 | C2 | C3 | H5 | 75.0° | 43.9° |
| C1 | C2 | C3 | H6 | 44.3° | 75.7° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H5 | 120.4° | 120.4° |
| C2 | C3 | C4 | H6 | 120.4° | 119.9° |
| C2 | C3 | C4 | O1 | 108.3° | 105.4° |
| C2 | C3 | C4 | N1 | 72.8° | 74.6° |
| C3 | C2 | O2 | C10 | 48.5° | 43.3° |
| C3 | C2 | O2 | H4 | 119.2° | 120.5° |
| C2 | C3 | H5 | H6 | 118.9° | 119.4° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C4 | O1 | N1 | 178.8° | 180.0° |
| C3 | C4 | N1 | C5 | 1.1° | 3.6° |
| C4 | C3 | C2 | O2 | 44.2° | 44.4° |
| C4 | C3 | H5 | H6 | 118.9° | 119.8° |
| C4 | C3 | C2 | H4 | 75.5° | 76.4° |
| C3 | C4 | N1 | H7 | 178.9° | 176.5° |
| O1 | C4 | N1 | C5 | 180.0° | 176.4° |
| O1 | C4 | C3 | H5 | 12.1° | 134.2° |
| O1 | C4 | C3 | H6 | 131.4° | 14.5° |
| O1 | C4 | N1 | H7 | 0.0° | 3.5° |
| C4 | N1 | C5 | H7 | 180.0° | 180.0° |
| C4 | N1 | C5 | C6 | 131.0° | 131.5° |
| C4 | N1 | C5 | C10 | 49.4° | 48.2° |
| N1 | C4 | C3 | H5 | 166.8° | 45.8° |
| N1 | C4 | C3 | H6 | 47.5° | 165.5° |
| N1 | C5 | C6 | C10 | 179.6° | 179.7° |
| N1 | C5 | C6 | C7 | 179.9° | 179.6° |
| N1 | C5 | C10 | C9 | 179.4° | 179.2° |
| N1 | C5 | C10 | O2 | 0.2° | 0.1° |
| N1 | C5 | C6 | H8 | 0.2° | 0.4° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C10 | C9 | 0.2° | 1.1° |
| C6 | C5 | C10 | O2 | 179.4° | 179.7° |
| C5 | C6 | C7 | H9 | 179.6° | 179.7° |
| C6 | C5 | N1 | H7 | 49.0° | 48.5° |
| C6 | C7 | C8 | H9 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 0.0° | 0.3° |
| C7 | C6 | C5 | C10 | 0.3° | 0.7° |
| C6 | C7 | C8 | H10 | 180.0° | 179.6° |
| C7 | C8 | C9 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.5° | 0.1° |
| C8 | C7 | C6 | H8 | 179.6° | 180.0° |
| C7 | C8 | C9 | H11 | 179.6° | 180.0° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 0.5° | 0.7° |
| C8 | C9 | C10 | O2 | 179.7° | 180.0° |
| C9 | C8 | C7 | H9 | 180.0° | 180.0° |
| C9 | C10 | C5 | O2 | 179.2° | 179.3° |
| C9 | C10 | O2 | C2 | 103.9° | 105.5° |
| C10 | C9 | C8 | H10 | 179.5° | 180.0° |
| C5 | C10 | O2 | C2 | 76.9° | 75.2° |
| C10 | C5 | C6 | H8 | 179.7° | 179.3° |
| C5 | C10 | C9 | H11 | 179.5° | 179.3° |
| C10 | C5 | N1 | H7 | 130.6° | 131.8° |
| C10 | O2 | C2 | H4 | 167.6° | 163.8° |
| O2 | C10 | C9 | H11 | 0.4° | 0.1° |
| O2 | C2 | C3 | H5 | 164.6° | 75.9° |
| O2 | C2 | C3 | H6 | 76.1° | 164.5° |
| O2 | C2 | C1 | H1 | 60.5° | 179.1° |
| O2 | C2 | C1 | H2 | 59.5° | 59.1° |
| O2 | C2 | C1 | H3 | 179.5° | 60.9° |
| H9 | C7 | C6 | H8 | 0.4° | 0.3° |
| H9 | C7 | C8 | H10 | 0.0° | 0.1° |
| H5 | C3 | C2 | H4 | 44.8° | 163.3° |
| H6 | C3 | C2 | H4 | 164.1° | 43.7° |
| H4 | C2 | C1 | H1 | 60.3° | 59.5° |
| H4 | C2 | C1 | H2 | 179.7° | 60.5° |
| H4 | C2 | C1 | H3 | 59.7° | 179.5° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H10 | C8 | C9 | H11 | 0.4° | 0.1° |
