A1ENA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | sing | 1.43Å | 1.42Å | |
| O1 | C6 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | N2 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C4 | sing | 1.39Å | 1.38Å | |
| N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | N4 | sing | 1.28Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| N4 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.39Å | 1.33Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O1 | C6 | 110.7° | 113.8° |
| O1 | C7 | C8 | 112.2° | 109.3° |
| O1 | C7 | H7 | 108.8° | 109.5° |
| O1 | C7 | H8 | 108.8° | 109.6° |
| O1 | C6 | C5 | 112.2° | 109.2° |
| O1 | C6 | H5 | 108.8° | 109.5° |
| O1 | C6 | H6 | 108.8° | 109.6° |
| C7 | C8 | N2 | 109.6° | 109.2° |
| C8 | C7 | H7 | 108.8° | 109.5° |
| C8 | C7 | H8 | 108.8° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C8 | N2 | C5 | 113.1° | 110.8° |
| C8 | N2 | C4 | 119.9° | 111.0° |
| N2 | C8 | H9 | 109.4° | 109.5° |
| N2 | C8 | H10 | 109.4° | 109.5° |
| C6 | C5 | N2 | 110.2° | 109.2° |
| C6 | C5 | H3 | 109.3° | 109.5° |
| C6 | C5 | H4 | 109.3° | 109.6° |
| C5 | C6 | H5 | 108.8° | 109.5° |
| C5 | C6 | H6 | 108.8° | 109.5° |
| C5 | N2 | C4 | 119.8° | 111.0° |
| N2 | C5 | H3 | 109.3° | 109.5° |
| N2 | C5 | H4 | 109.3° | 109.5° |
| N2 | C4 | N3 | 116.9° | 120.1° |
| N2 | C4 | C3 | 122.2° | 120.1° |
| C4 | N3 | N4 | 120.1° | 122.2° |
| N3 | C4 | C3 | 121.0° | 119.9° |
| N3 | N4 | C1 | 120.6° | 122.2° |
| C4 | C3 | C2 | 118.1° | 117.9° |
| C4 | C3 | H12 | 121.0° | 121.0° |
| N4 | C1 | C2 | 121.4° | 119.8° |
| N4 | C1 | N1 | 116.9° | 120.1° |
| C3 | C2 | C1 | 118.8° | 118.0° |
| C3 | C2 | H11 | 120.6° | 121.0° |
| C2 | C3 | H12 | 120.9° | 121.0° |
| C2 | C1 | N1 | 121.6° | 120.1° |
| C1 | C2 | H11 | 120.7° | 121.0° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C8 | H7 | 120.4° | 120.0° |
| O1 | C7 | C8 | H8 | 120.4° | 120.0° |
| O1 | C7 | C8 | N2 | 55.2° | 56.8° |
| C7 | O1 | C6 | C5 | 58.0° | 58.7° |
| C7 | O1 | C6 | H5 | 178.4° | 61.2° |
| C7 | O1 | C6 | H6 | 62.4° | 178.7° |
| O1 | C7 | H7 | H8 | 118.7° | 120.2° |
| O1 | C7 | C8 | H9 | 175.2° | 176.8° |
| O1 | C7 | C8 | H10 | 64.8° | 63.1° |
| C6 | O1 | C7 | C8 | 58.6° | 58.7° |
| O1 | C6 | C5 | H5 | 120.4° | 120.0° |
| O1 | C6 | C5 | H6 | 120.4° | 120.0° |
| O1 | C6 | C5 | N2 | 54.4° | 56.8° |
| O1 | C6 | C5 | H3 | 65.7° | 63.1° |
| O1 | C6 | C5 | H4 | 174.5° | 176.8° |
| O1 | C6 | H5 | H6 | 118.8° | 120.2° |
| C6 | O1 | C7 | H7 | 61.8° | 178.6° |
| C6 | O1 | C7 | H8 | 179.0° | 61.3° |
| C7 | C8 | N2 | H9 | 120.0° | 120.0° |
| C7 | C8 | N2 | H10 | 120.0° | 119.9° |
| C7 | C8 | N2 | C5 | 52.3° | 58.6° |
| C7 | C8 | N2 | C4 | 157.6° | 177.6° |
| C8 | C7 | H7 | H8 | 118.7° | 120.0° |
| C7 | C8 | H9 | H10 | 120.0° | 120.1° |
| C8 | N2 | C5 | C6 | 52.1° | 58.6° |
| C8 | N2 | C5 | C4 | 150.2° | 123.8° |
| C8 | N2 | C4 | N3 | 20.0° | 123.7° |
| C8 | N2 | C4 | C3 | 160.6° | 56.4° |
| C8 | N2 | C5 | H3 | 68.0° | 61.3° |
| C8 | N2 | C5 | H4 | 172.1° | 178.6° |
| N2 | C8 | C7 | H7 | 65.3° | 176.8° |
| N2 | C8 | C7 | H8 | 175.6° | 63.2° |
| N2 | C8 | H9 | H10 | 119.9° | 120.1° |
| C6 | C5 | N2 | H3 | 120.1° | 119.9° |
| C6 | C5 | N2 | H4 | 120.1° | 120.0° |
| C6 | C5 | N2 | C4 | 157.7° | 177.6° |
| C6 | C5 | H3 | H4 | 119.7° | 120.2° |
| C5 | C6 | H5 | H6 | 118.8° | 120.1° |
| C5 | N2 | C4 | N3 | 168.2° | 0.0° |
| C5 | N2 | C4 | C3 | 12.3° | 180.0° |
| N2 | C5 | H3 | H4 | 119.7° | 120.1° |
| N2 | C5 | C6 | H5 | 174.8° | 63.1° |
| N2 | C5 | C6 | H6 | 66.0° | 176.8° |
| C5 | N2 | C8 | H9 | 172.3° | 178.6° |
| C5 | N2 | C8 | H10 | 67.8° | 61.3° |
| N2 | C4 | N3 | C3 | 179.5° | 179.9° |
| N2 | C4 | N3 | N4 | 179.0° | 180.0° |
| N2 | C4 | C3 | C2 | 178.7° | 180.0° |
| C4 | N2 | C5 | H3 | 82.2° | 62.5° |
| C4 | N2 | C5 | H4 | 37.6° | 57.6° |
| C4 | N2 | C8 | H9 | 37.5° | 57.6° |
| C4 | N2 | C8 | H10 | 82.4° | 62.5° |
| N2 | C4 | C3 | H12 | 1.2° | 0.0° |
| C4 | N3 | N4 | C1 | 0.2° | 0.0° |
| N3 | C4 | C3 | C2 | 0.7° | 0.1° |
| N3 | C4 | C3 | H12 | 179.3° | 179.9° |
| N4 | N3 | C4 | C3 | 0.4° | 0.1° |
| N3 | N4 | C1 | C2 | 0.2° | 0.0° |
| N3 | N4 | C1 | N1 | 179.6° | 180.0° |
| C4 | C3 | C2 | H12 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.7° | 0.1° |
| C4 | C3 | C2 | H11 | 179.3° | 180.0° |
| N4 | C1 | C2 | C3 | 0.5° | 0.0° |
| N4 | C1 | C2 | N1 | 179.9° | 179.9° |
| N4 | C1 | N1 | H1 | 0.0° | 180.0° |
| N4 | C1 | N1 | H2 | 120.0° | 0.2° |
| N4 | C1 | C2 | H11 | 179.5° | 180.0° |
| C3 | C2 | C1 | H11 | 180.0° | 179.9° |
| C3 | C2 | C1 | N1 | 179.3° | 180.0° |
| C2 | C1 | N1 | H1 | 179.9° | 0.1° |
| C2 | C1 | N1 | H2 | 59.9° | 179.7° |
| C1 | C2 | C3 | H12 | 179.3° | 179.9° |
| C1 | N1 | H1 | H2 | 120.0° | 179.8° |
| N1 | C1 | C2 | H11 | 0.7° | 0.1° |
| H3 | C5 | C6 | H5 | 54.7° | 176.9° |
| H3 | C5 | C6 | H6 | 173.9° | 56.9° |
| H4 | C5 | C6 | H5 | 65.1° | 56.8° |
| H4 | C5 | C6 | H6 | 54.1° | 63.2° |
| H7 | C7 | C8 | H9 | 54.7° | 63.2° |
| H7 | C7 | C8 | H10 | 174.7° | 56.9° |
| H8 | C7 | C8 | H9 | 64.4° | 56.8° |
| H8 | C7 | C8 | H10 | 55.6° | 176.9° |
| H11 | C2 | C3 | H12 | 0.7° | 0.0° |
