A1ENB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.51Å | 1.51Å | |
| C7 | N2 | sing | 1.46Å | 1.46Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| N2 | C10 | sing | 1.35Å | 1.34Å | Aromatic |
| N3 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 121.0° | 120.1° |
| C5 | C6 | C1 | 120.6° | 119.9° |
| C6 | C5 | H3 | 119.5° | 120.0° |
| C5 | C6 | H4 | 119.7° | 120.0° |
| C5 | C4 | C7 | 120.7° | 119.9° |
| C5 | C4 | C3 | 118.3° | 120.2° |
| C4 | C5 | H3 | 119.5° | 120.0° |
| C6 | C1 | N1 | 120.9° | 120.1° |
| C6 | C1 | C2 | 118.3° | 119.8° |
| C1 | C6 | H4 | 119.7° | 120.0° |
| C4 | C7 | N2 | 114.3° | 109.5° |
| C7 | C4 | C3 | 121.0° | 119.9° |
| C4 | C7 | H5 | 108.2° | 109.4° |
| C4 | C7 | H6 | 108.3° | 109.4° |
| C7 | N2 | N3 | 120.3° | 126.0° |
| C7 | N2 | C10 | 128.1° | 126.0° |
| N2 | C7 | H5 | 108.2° | 109.5° |
| N2 | C7 | H6 | 108.3° | 109.5° |
| C4 | C3 | C2 | 121.1° | 120.0° |
| C4 | C3 | H10 | 119.4° | 120.0° |
| N1 | C1 | C2 | 120.7° | 120.1° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C1 | C2 | H9 | 119.7° | 120.1° |
| C3 | C2 | H9 | 119.7° | 120.0° |
| C2 | C3 | H10 | 119.4° | 120.0° |
| N3 | N2 | C10 | 111.5° | 107.9° |
| N2 | N3 | C8 | 104.4° | 108.2° |
| N2 | C10 | C9 | 107.6° | 107.8° |
| N2 | C10 | H8 | 126.2° | 126.2° |
| N3 | C8 | C9 | 111.8° | 108.2° |
| N3 | C8 | H7 | 124.1° | 125.9° |
| C10 | C9 | C8 | 104.6° | 107.9° |
| C9 | C10 | H8 | 126.2° | 126.1° |
| C10 | C9 | H11 | 127.7° | 126.1° |
| C9 | C8 | H7 | 124.1° | 125.9° |
| C8 | C9 | H11 | 127.7° | 126.0° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H5 | C7 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | C1 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C7 | 179.7° | 179.8° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C5 | C6 | C1 | N1 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C4 | C5 | C6 | C1 | 0.7° | 0.1° |
| C5 | C4 | C7 | C3 | 179.6° | 179.8° |
| C5 | C4 | C7 | N2 | 132.2° | 90.3° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C4 | C5 | C6 | H4 | 179.4° | 180.0° |
| C5 | C4 | C7 | H5 | 11.5° | 29.8° |
| C5 | C4 | C7 | H6 | 107.1° | 149.7° |
| C5 | C4 | C3 | H10 | 179.9° | 179.9° |
| C6 | C1 | N1 | C2 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | N1 | H1 | 180.0° | 0.1° |
| C6 | C1 | N1 | H2 | 60.0° | 179.7° |
| C1 | C6 | C5 | H3 | 179.3° | 180.0° |
| C6 | C1 | C2 | H9 | 179.6° | 180.0° |
| C4 | C7 | N2 | H5 | 120.7° | 120.0° |
| C4 | C7 | N2 | H6 | 120.7° | 120.0° |
| C7 | C4 | C3 | C2 | 179.8° | 179.7° |
| C4 | C7 | N2 | N3 | 74.6° | 55.1° |
| C4 | C7 | N2 | C10 | 109.4° | 124.9° |
| C7 | C4 | C5 | H3 | 0.3° | 0.3° |
| C4 | C7 | H5 | H6 | 117.8° | 119.9° |
| C7 | C4 | C3 | H10 | 0.3° | 0.2° |
| N2 | C7 | C4 | C3 | 48.2° | 90.0° |
| C7 | N2 | N3 | C10 | 176.6° | 180.0° |
| C7 | N2 | N3 | C8 | 177.8° | 180.0° |
| C7 | N2 | C10 | C9 | 177.7° | 180.0° |
| N2 | C7 | H5 | H6 | 117.8° | 120.0° |
| C7 | N2 | C10 | H8 | 2.3° | 0.1° |
| C4 | C3 | C2 | C1 | 0.4° | 0.1° |
| C4 | C3 | C2 | H10 | 180.0° | 179.9° |
| C3 | C4 | C5 | H3 | 179.3° | 179.9° |
| C3 | C4 | C7 | H5 | 168.9° | 150.0° |
| C3 | C4 | C7 | H6 | 72.5° | 30.1° |
| C4 | C3 | C2 | H9 | 179.6° | 179.9° |
| N1 | C1 | C2 | C3 | 179.4° | 180.0° |
| C1 | N1 | H1 | H2 | 120.0° | 179.8° |
| N1 | C1 | C6 | H4 | 0.0° | 0.0° |
| N1 | C1 | C2 | H9 | 0.5° | 0.0° |
| C1 | C2 | C3 | H9 | 180.0° | 180.0° |
| C2 | C1 | N1 | H1 | 0.1° | 180.0° |
| C2 | C1 | N1 | H2 | 120.1° | 0.2° |
| C2 | C1 | C6 | H4 | 179.9° | 180.0° |
| C1 | C2 | C3 | H10 | 179.6° | 179.9° |
| N3 | N2 | C10 | C9 | 1.4° | 0.0° |
| N2 | N3 | C8 | C9 | 0.5° | 0.0° |
| N3 | N2 | C7 | H5 | 46.1° | 175.1° |
| N3 | N2 | C7 | H6 | 164.7° | 64.9° |
| N2 | N3 | C8 | H7 | 179.5° | 180.0° |
| N3 | N2 | C10 | H8 | 178.5° | 179.9° |
| C10 | N2 | N3 | C8 | 1.2° | 0.0° |
| N2 | C10 | C9 | H8 | 180.0° | 179.9° |
| N2 | C10 | C9 | C8 | 1.0° | 0.0° |
| C10 | N2 | C7 | H5 | 129.9° | 5.0° |
| C10 | N2 | C7 | H6 | 11.3° | 115.1° |
| N2 | C10 | C9 | H11 | 179.0° | 179.9° |
| N3 | C8 | C9 | C10 | 0.3° | 0.0° |
| N3 | C8 | C9 | H7 | 180.0° | 180.0° |
| N3 | C8 | C9 | H11 | 179.7° | 179.9° |
| C10 | C9 | C8 | H11 | 180.0° | 180.0° |
| C10 | C9 | C8 | H7 | 179.7° | 180.0° |
| C8 | C9 | C10 | H8 | 178.9° | 179.9° |
| H3 | C5 | C6 | H4 | 0.7° | 0.1° |
| H7 | C8 | C9 | H11 | 0.3° | 0.1° |
| H8 | C10 | C9 | H11 | 1.0° | 0.0° |
| H9 | C2 | C3 | H10 | 0.4° | 0.1° |
