A1ENF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | N1 | sing | 1.34Å | 1.37Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C9 | sing | 1.40Å | 1.41Å | |
| C4 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.40Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 127.0° | 126.4° |
| O1 | C2 | N1 | 125.3° | 126.5° |
| C3 | C2 | N1 | 107.7° | 107.1° |
| C2 | C3 | C4 | 103.4° | 104.1° |
| C2 | C3 | H7 | 110.9° | 110.5° |
| C2 | C3 | H8 | 111.0° | 110.5° |
| C2 | N1 | C1 | 123.6° | 123.9° |
| C2 | N1 | C9 | 111.2° | 112.2° |
| C3 | C4 | C9 | 108.1° | 106.4° |
| C3 | C4 | C5 | 131.5° | 132.8° |
| C4 | C3 | H7 | 111.0° | 110.5° |
| C4 | C3 | H8 | 111.0° | 110.5° |
| C1 | N1 | C9 | 125.2° | 123.9° |
| N1 | C1 | H4 | 109.5° | 109.5° |
| N1 | C1 | H5 | 109.5° | 109.5° |
| N1 | C1 | H6 | 109.4° | 109.5° |
| N1 | C9 | C4 | 109.6° | 110.2° |
| N1 | C9 | C8 | 129.0° | 130.8° |
| C9 | C4 | C5 | 120.4° | 120.9° |
| C4 | C9 | C8 | 121.4° | 119.1° |
| C4 | C5 | C6 | 118.9° | 119.9° |
| C4 | C5 | H1 | 120.6° | 120.1° |
| C9 | C8 | C7 | 118.3° | 120.2° |
| C9 | C8 | H3 | 120.9° | 119.9° |
| C5 | C6 | C7 | 120.0° | 119.7° |
| C5 | C6 | N2 | 120.1° | 120.1° |
| C6 | C5 | H1 | 120.6° | 120.1° |
| C8 | C7 | C6 | 121.1° | 120.3° |
| C8 | C7 | H2 | 119.4° | 119.9° |
| C7 | C8 | H3 | 120.8° | 119.9° |
| C7 | C6 | N2 | 119.9° | 120.2° |
| C6 | C7 | H2 | 119.4° | 119.8° |
| C6 | N2 | H9 | 109.5° | 120.1° |
| C6 | N2 | H10 | 109.5° | 120.0° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.4° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H7 | C3 | H8 | 109.5° | 110.5° |
| H9 | N2 | H10 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | N1 | 179.7° | 180.0° |
| O1 | C2 | C3 | C4 | 178.0° | 180.0° |
| O1 | C2 | N1 | C1 | 2.6° | 0.2° |
| O1 | C2 | N1 | C9 | 177.3° | 180.0° |
| O1 | C2 | C3 | H7 | 58.9° | 61.3° |
| O1 | C2 | C3 | H8 | 63.0° | 61.3° |
| C2 | C3 | C4 | H7 | 119.0° | 118.7° |
| C2 | C3 | C4 | H8 | 119.0° | 118.7° |
| C3 | C2 | N1 | C1 | 177.1° | 179.7° |
| C3 | C2 | N1 | C9 | 3.0° | 0.0° |
| C2 | C3 | C4 | C9 | 0.9° | 0.0° |
| C2 | C3 | C4 | C5 | 178.8° | 180.0° |
| C2 | C3 | H7 | H8 | 122.8° | 122.6° |
| N1 | C2 | C3 | C4 | 2.3° | 0.0° |
| C2 | N1 | C1 | C9 | 179.8° | 179.7° |
| C2 | N1 | C9 | C4 | 2.5° | 0.0° |
| C2 | N1 | C9 | C8 | 178.9° | 179.7° |
| C2 | N1 | C1 | H4 | 180.0° | 89.8° |
| C2 | N1 | C1 | H5 | 60.0° | 30.3° |
| C2 | N1 | C1 | H6 | 60.0° | 150.3° |
| N1 | C2 | C3 | H7 | 121.4° | 118.7° |
| N1 | C2 | C3 | H8 | 116.7° | 118.7° |
| C3 | C4 | C9 | N1 | 0.9° | 0.0° |
| C3 | C4 | C9 | C5 | 179.7° | 180.0° |
| C3 | C4 | C9 | C8 | 179.6° | 179.8° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C3 | C4 | C5 | H1 | 0.1° | 0.1° |
| C4 | C3 | H7 | H8 | 122.8° | 122.6° |
| C1 | N1 | C9 | C4 | 177.6° | 179.7° |
| C1 | N1 | C9 | C8 | 1.0° | 0.0° |
| N1 | C1 | H4 | H5 | 120.0° | 120.1° |
| N1 | C1 | H4 | H6 | 120.0° | 119.9° |
| N1 | C1 | H5 | H6 | 119.9° | 120.0° |
| N1 | C9 | C4 | C8 | 178.7° | 179.7° |
| N1 | C9 | C4 | C5 | 179.4° | 180.0° |
| N1 | C9 | C8 | C7 | 179.3° | 179.9° |
| N1 | C9 | C8 | H3 | 0.7° | 0.4° |
| C9 | N1 | C1 | H4 | 0.2° | 90.0° |
| C9 | N1 | C1 | H5 | 120.2° | 150.0° |
| C9 | N1 | C1 | H6 | 119.9° | 30.0° |
| C9 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C9 | C8 | C7 | 0.8° | 0.5° |
| C9 | C4 | C5 | H1 | 179.7° | 180.0° |
| C4 | C9 | C8 | H3 | 179.2° | 180.0° |
| C9 | C4 | C3 | H7 | 119.9° | 118.7° |
| C9 | C4 | C3 | H8 | 118.1° | 118.7° |
| C5 | C4 | C9 | C8 | 0.7° | 0.2° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | N2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H7 | 59.8° | 61.3° |
| C5 | C4 | C3 | H8 | 62.2° | 61.3° |
| C9 | C8 | C7 | H3 | 180.0° | 179.5° |
| C9 | C8 | C7 | C6 | 0.5° | 0.5° |
| C9 | C8 | C7 | H2 | 179.5° | 179.7° |
| C5 | C6 | C7 | C8 | 0.1° | 0.2° |
| C5 | C6 | C7 | N2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H2 | 179.9° | 180.0° |
| C5 | C6 | N2 | H9 | 180.0° | 0.0° |
| C5 | C6 | N2 | H10 | 60.0° | 180.0° |
| C8 | C7 | C6 | H2 | 180.0° | 179.8° |
| C8 | C7 | C6 | N2 | 179.9° | 179.8° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C7 | C8 | H3 | 179.5° | 180.0° |
| C7 | C6 | N2 | H9 | 0.0° | 180.0° |
| C7 | C6 | N2 | H10 | 120.0° | 0.0° |
| N2 | C6 | C5 | H1 | 0.0° | 0.0° |
| N2 | C6 | C7 | H2 | 0.1° | 0.0° |
| C6 | N2 | H9 | H10 | 120.0° | 180.0° |
| H2 | C7 | C8 | H3 | 0.5° | 0.3° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
