A1ENH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.35Å | |
| N2 | C7 | sing | 1.48Å | 1.46Å | |
| N2 | C10 | sing | 1.49Å | 1.45Å | |
| C7 | C8 | sing | 1.54Å | 1.51Å | |
| C10 | C9 | sing | 1.55Å | 1.51Å | |
| C8 | C9 | sing | 1.55Å | 1.49Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C2 | 119.5° | 119.4° |
| C6 | C5 | N1 | 123.4° | 120.8° |
| C6 | C5 | H1 | 118.3° | 119.6° |
| C5 | C6 | H2 | 120.3° | 120.3° |
| C6 | C2 | C1 | 120.2° | 120.7° |
| C6 | C2 | C3 | 118.4° | 118.5° |
| C2 | C6 | H2 | 120.2° | 120.3° |
| C5 | N1 | C4 | 116.8° | 121.7° |
| N1 | C5 | H1 | 118.3° | 119.6° |
| C2 | C1 | O1 | 112.5° | 109.5° |
| C1 | C2 | C3 | 121.3° | 120.8° |
| C2 | C1 | H9 | 108.7° | 109.5° |
| C2 | C1 | H10 | 108.7° | 109.5° |
| O1 | C1 | H9 | 108.7° | 109.4° |
| O1 | C1 | H10 | 108.7° | 109.5° |
| C1 | O1 | H14 | 109.5° | 114.0° |
| C2 | C3 | C4 | 118.7° | 119.1° |
| C2 | C3 | H11 | 120.6° | 120.4° |
| N1 | C4 | C3 | 123.2° | 120.5° |
| N1 | C4 | N2 | 115.1° | 119.7° |
| C3 | C4 | N2 | 121.7° | 119.7° |
| C4 | C3 | H11 | 120.7° | 120.4° |
| C4 | N2 | C7 | 123.2° | 111.0° |
| C4 | N2 | C10 | 124.8° | 111.0° |
| C7 | N2 | C10 | 112.0° | 105.8° |
| N2 | C7 | C8 | 103.1° | 107.0° |
| N2 | C7 | H3 | 111.0° | 109.9° |
| N2 | C7 | H4 | 111.1° | 110.1° |
| N2 | C10 | C9 | 101.6° | 103.2° |
| N2 | C10 | H7 | 111.4° | 110.7° |
| N2 | C10 | H8 | 111.4° | 110.9° |
| C7 | C8 | C9 | 102.5° | 105.1° |
| C8 | C7 | H3 | 111.1° | 109.9° |
| C8 | C7 | H4 | 111.0° | 109.9° |
| C7 | C8 | H5 | 111.2° | 110.3° |
| C7 | C8 | H6 | 111.2° | 110.2° |
| C10 | C9 | C8 | 103.6° | 103.0° |
| C9 | C10 | H7 | 111.4° | 110.6° |
| C9 | C10 | H8 | 111.4° | 110.6° |
| C10 | C9 | H12 | 110.9° | 110.7° |
| C10 | C9 | H13 | 110.9° | 110.8° |
| C9 | C8 | H5 | 111.2° | 110.3° |
| C9 | C8 | H6 | 111.2° | 110.3° |
| C8 | C9 | H12 | 110.9° | 110.7° |
| C8 | C9 | H13 | 110.9° | 110.7° |
| H3 | C7 | H4 | 109.5° | 110.0° |
| H5 | C8 | H6 | 109.5° | 110.4° |
| H7 | C10 | H8 | 109.5° | 110.6° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H12 | C9 | H13 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C2 | H2 | 180.0° | 180.0° |
| C6 | C5 | N1 | H1 | 180.0° | 180.0° |
| C5 | C6 | C2 | C1 | 179.3° | 180.0° |
| C5 | C6 | C2 | C3 | 0.9° | 0.0° |
| C6 | C5 | N1 | C4 | 1.5° | 0.0° |
| C2 | C6 | C5 | N1 | 1.5° | 0.0° |
| C6 | C2 | C1 | C3 | 179.8° | 180.0° |
| C6 | C2 | C1 | O1 | 158.2° | 90.0° |
| C6 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C6 | C5 | H1 | 178.5° | 179.9° |
| C6 | C2 | C1 | H9 | 81.3° | 150.0° |
| C6 | C2 | C1 | H10 | 37.7° | 30.0° |
| C6 | C2 | C3 | H11 | 179.6° | 180.0° |
| C5 | N1 | C4 | C3 | 0.9° | 0.0° |
| C5 | N1 | C4 | N2 | 179.2° | 180.0° |
| N1 | C5 | C6 | H2 | 178.5° | 180.0° |
| C2 | C1 | O1 | H9 | 120.5° | 120.0° |
| C2 | C1 | O1 | H10 | 120.5° | 120.0° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C6 | H2 | 0.7° | 0.0° |
| C2 | C1 | H9 | H10 | 118.6° | 120.0° |
| C1 | C2 | C3 | H11 | 0.2° | 0.0° |
| C2 | C1 | O1 | H14 | 180.0° | 180.0° |
| O1 | C1 | C2 | C3 | 21.6° | 90.0° |
| O1 | C1 | H9 | H10 | 118.6° | 120.0° |
| C2 | C3 | C4 | N1 | 0.4° | 0.0° |
| C2 | C3 | C4 | H11 | 180.0° | 180.0° |
| C2 | C3 | C4 | N2 | 179.7° | 180.0° |
| C3 | C2 | C6 | H2 | 179.1° | 180.0° |
| C3 | C2 | C1 | H9 | 98.8° | 30.0° |
| C3 | C2 | C1 | H10 | 142.1° | 150.0° |
| N1 | C4 | C3 | N2 | 179.8° | 180.0° |
| N1 | C4 | N2 | C7 | 3.9° | 0.0° |
| N1 | C4 | N2 | C10 | 176.6° | 117.4° |
| C4 | N1 | C5 | H1 | 178.5° | 179.9° |
| N1 | C4 | C3 | H11 | 179.6° | 180.0° |
| C3 | C4 | N2 | C7 | 175.9° | 180.0° |
| C3 | C4 | N2 | C10 | 3.5° | 62.6° |
| C4 | N2 | C7 | C10 | 179.5° | 120.5° |
| C4 | N2 | C7 | C8 | 171.0° | 145.8° |
| C4 | N2 | C10 | C9 | 163.6° | 159.7° |
| C4 | N2 | C7 | H3 | 70.0° | 94.9° |
| C4 | N2 | C7 | H4 | 52.1° | 26.5° |
| C4 | N2 | C10 | H7 | 77.7° | 41.3° |
| C4 | N2 | C10 | H8 | 44.9° | 81.8° |
| N2 | C4 | C3 | H11 | 0.3° | 0.0° |
| N2 | C7 | C8 | H3 | 119.0° | 119.3° |
| N2 | C7 | C8 | H4 | 119.0° | 119.5° |
| C7 | N2 | C10 | C9 | 15.9° | 39.2° |
| N2 | C7 | C8 | C9 | 31.3° | 1.2° |
| N2 | C7 | H3 | H4 | 123.0° | 121.4° |
| N2 | C7 | C8 | H5 | 150.2° | 120.1° |
| N2 | C7 | C8 | H6 | 87.5° | 117.7° |
| C7 | N2 | C10 | H7 | 102.8° | 79.2° |
| C7 | N2 | C10 | H8 | 134.6° | 157.7° |
| C10 | N2 | C7 | C8 | 9.5° | 25.3° |
| N2 | C10 | C9 | H7 | 118.7° | 118.5° |
| N2 | C10 | C9 | H8 | 118.7° | 118.6° |
| N2 | C10 | C9 | C8 | 35.4° | 37.4° |
| C10 | N2 | C7 | H3 | 109.5° | 144.6° |
| C10 | N2 | C7 | H4 | 128.4° | 94.0° |
| N2 | C10 | H7 | H8 | 123.7° | 123.3° |
| N2 | C10 | C9 | H12 | 154.4° | 155.8° |
| N2 | C10 | C9 | H13 | 83.7° | 80.9° |
| C7 | C8 | C9 | C10 | 41.9° | 22.0° |
| C7 | C8 | C9 | H5 | 118.9° | 118.9° |
| C7 | C8 | C9 | H6 | 118.8° | 118.8° |
| C8 | C7 | H3 | H4 | 122.9° | 121.1° |
| C7 | C8 | H5 | H6 | 123.2° | 122.1° |
| C7 | C8 | C9 | H12 | 160.9° | 140.3° |
| C7 | C8 | C9 | H13 | 77.2° | 96.4° |
| C10 | C9 | C8 | H12 | 119.1° | 118.4° |
| C10 | C9 | C8 | H13 | 119.1° | 118.4° |
| C10 | C9 | C8 | H5 | 160.7° | 96.9° |
| C10 | C9 | C8 | H6 | 77.0° | 140.8° |
| C9 | C10 | H7 | H8 | 123.6° | 122.9° |
| C10 | C9 | H12 | H13 | 122.8° | 123.3° |
| C9 | C8 | C7 | H3 | 87.6° | 120.5° |
| C9 | C8 | C7 | H4 | 150.3° | 118.3° |
| C9 | C8 | H5 | H6 | 123.2° | 122.2° |
| C8 | C9 | C10 | H7 | 83.3° | 81.0° |
| C8 | C9 | C10 | H8 | 154.1° | 156.1° |
| C8 | C9 | H12 | H13 | 122.7° | 123.2° |
| H1 | C5 | C6 | H2 | 1.5° | 0.1° |
| H3 | C7 | C8 | H5 | 31.2° | 120.5° |
| H3 | C7 | C8 | H6 | 153.5° | 1.6° |
| H4 | C7 | C8 | H5 | 90.8° | 0.6° |
| H4 | C7 | C8 | H6 | 31.5° | 122.8° |
| H5 | C8 | C9 | H12 | 80.2° | 21.4° |
| H5 | C8 | C9 | H13 | 41.6° | 144.7° |
| H6 | C8 | C9 | H12 | 42.1° | 100.8° |
| H6 | C8 | C9 | H13 | 163.9° | 22.4° |
| H7 | C10 | C9 | H12 | 35.7° | 37.3° |
| H7 | C10 | C9 | H13 | 157.6° | 160.6° |
| H8 | C10 | C9 | H12 | 86.8° | 85.6° |
| H8 | C10 | C9 | H13 | 35.1° | 37.7° |
| H9 | C1 | O1 | H14 | 59.5° | 60.0° |
| H10 | C1 | O1 | H14 | 59.6° | 60.0° |
