A1BE6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.35Å | 1.37Å | |
| C5 | C6 | sing | 1.41Å | 1.38Å | |
| C6 | O1 | doub | 1.22Å | 1.24Å | |
| C6 | N1 | sing | 1.34Å | 1.38Å | |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| N2 | C7 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C7 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| N3 | C9 | doub | 1.32Å | 1.32Å | Aromatic |
| C9 | N4 | sing | 1.38Å | 1.36Å | |
| C4 | N4 | sing | 1.36Å | 1.39Å | |
| N1 | C9 | sing | 1.36Å | 1.35Å | Aromatic |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.9° | 109.4° |
| C1 | C2 | C4 | 113.6° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C1 | C2 | H4 | 106.8° | 109.5° |
| C3 | C2 | C4 | 110.3° | 109.5° |
| C3 | C2 | H4 | 106.8° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C4 | C5 | 120.1° | 120.0° |
| C2 | C4 | N4 | 119.0° | 120.0° |
| C4 | C2 | H4 | 107.0° | 109.6° |
| C4 | C5 | C6 | 119.9° | 119.6° |
| C5 | C4 | N4 | 120.9° | 120.0° |
| C4 | C5 | H8 | 120.0° | 120.2° |
| C5 | C6 | O1 | 122.6° | 120.2° |
| C5 | C6 | N1 | 117.2° | 119.7° |
| C6 | C5 | H8 | 120.1° | 120.2° |
| O1 | C6 | N1 | 120.2° | 120.2° |
| C6 | N1 | N2 | 126.2° | 133.2° |
| C6 | N1 | C9 | 123.4° | 120.4° |
| N1 | N2 | C7 | 102.5° | 106.9° |
| N2 | N1 | C9 | 110.3° | 106.4° |
| N2 | C7 | C8 | 122.3° | 125.3° |
| N2 | C7 | N3 | 114.1° | 109.4° |
| C8 | C7 | N3 | 123.6° | 125.3° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C7 | N3 | C9 | 102.8° | 109.8° |
| N3 | C9 | N4 | 130.5° | 132.5° |
| N3 | C9 | N1 | 110.2° | 107.5° |
| C9 | N4 | C4 | 119.3° | 120.3° |
| N4 | C9 | N1 | 119.2° | 120.0° |
| C9 | N4 | H12 | 120.3° | 119.9° |
| C4 | N4 | H12 | 120.3° | 119.9° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H9 | 109.5° | 109.5° |
| H11 | C8 | H9 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H7 | C3 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 127.5° | 120.0° |
| C1 | C2 | C3 | H4 | 116.6° | 119.9° |
| C1 | C2 | C4 | H4 | 117.6° | 120.1° |
| C1 | C2 | C4 | C5 | 120.7° | 120.0° |
| C1 | C2 | C4 | N4 | 60.4° | 60.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C3 | C2 | C4 | H4 | 115.8° | 120.0° |
| C3 | C2 | C4 | C5 | 112.7° | 120.0° |
| C3 | C2 | C4 | N4 | 66.3° | 59.9° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C2 | C4 | C5 | N4 | 178.9° | 179.9° |
| C2 | C4 | C5 | C6 | 178.6° | 180.0° |
| C2 | C4 | N4 | C9 | 178.0° | 179.9° |
| C2 | C4 | C5 | H8 | 1.4° | 0.1° |
| C4 | C2 | C1 | H3 | 54.3° | 179.9° |
| C4 | C2 | C1 | H1 | 174.3° | 60.0° |
| C4 | C2 | C1 | H2 | 65.7° | 60.0° |
| C4 | C2 | C3 | H5 | 52.5° | 60.0° |
| C4 | C2 | C3 | H7 | 67.6° | 60.0° |
| C4 | C2 | C3 | H6 | 172.5° | 180.0° |
| C2 | C4 | N4 | H12 | 2.1° | 0.1° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | O1 | 179.6° | 179.8° |
| C4 | C5 | C6 | N1 | 0.7° | 0.1° |
| C5 | C4 | N4 | C9 | 1.0° | 0.2° |
| C5 | C4 | C2 | H4 | 3.1° | 0.0° |
| C5 | C4 | N4 | H12 | 179.0° | 180.0° |
| C5 | C6 | O1 | N1 | 179.6° | 180.0° |
| C5 | C6 | N1 | N2 | 178.3° | 180.0° |
| C6 | C5 | C4 | N4 | 0.3° | 0.1° |
| C5 | C6 | N1 | C9 | 2.0° | 0.3° |
| O1 | C6 | N1 | N2 | 2.1° | 0.0° |
| O1 | C6 | N1 | C9 | 178.4° | 179.7° |
| O1 | C6 | C5 | H8 | 0.4° | 0.3° |
| C6 | N1 | N2 | C9 | 176.7° | 179.7° |
| C6 | N1 | N2 | C7 | 177.6° | 179.7° |
| C6 | N1 | C9 | N3 | 179.4° | 179.7° |
| C6 | N1 | C9 | N4 | 2.7° | 0.2° |
| N1 | C6 | C5 | H8 | 179.2° | 179.7° |
| N1 | N2 | C7 | C8 | 178.7° | 180.0° |
| N1 | N2 | C7 | N3 | 1.0° | 0.0° |
| N2 | N1 | C9 | N3 | 2.5° | 0.0° |
| N2 | N1 | C9 | N4 | 179.5° | 179.9° |
| N2 | C7 | C8 | N3 | 177.5° | 180.0° |
| N2 | C7 | N3 | C9 | 2.4° | 0.0° |
| C7 | N2 | N1 | C9 | 0.9° | 0.0° |
| N2 | C7 | C8 | H10 | 0.0° | 90.0° |
| N2 | C7 | C8 | H11 | 120.0° | 30.0° |
| N2 | C7 | C8 | H9 | 120.0° | 150.0° |
| C8 | C7 | N3 | C9 | 179.9° | 180.0° |
| C7 | C8 | H10 | H11 | 120.0° | 120.1° |
| C7 | C8 | H10 | H9 | 120.0° | 120.0° |
| C7 | C8 | H11 | H9 | 120.0° | 120.0° |
| C7 | N3 | C9 | N4 | 179.4° | 179.9° |
| C7 | N3 | C9 | N1 | 2.9° | 0.0° |
| N3 | C7 | C8 | H10 | 177.4° | 90.0° |
| N3 | C7 | C8 | H11 | 57.5° | 150.0° |
| N3 | C7 | C8 | H9 | 62.5° | 30.0° |
| N3 | C9 | N4 | N1 | 177.5° | 179.9° |
| N3 | C9 | N4 | C4 | 179.6° | 180.0° |
| N3 | C9 | N4 | H12 | 0.4° | 0.2° |
| C9 | N4 | C4 | H12 | 180.0° | 179.8° |
| C4 | N4 | C9 | N1 | 2.1° | 0.0° |
| N4 | C4 | C5 | H8 | 179.7° | 180.0° |
| N4 | C4 | C2 | H4 | 177.9° | 179.9° |
| N1 | C9 | N4 | H12 | 177.9° | 179.9° |
| H10 | C8 | H11 | H9 | 120.0° | 120.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 63.4° | 60.0° |
| H1 | C1 | C2 | H4 | 56.6° | 60.1° |
| H2 | C1 | C2 | H4 | 176.6° | 179.9° |
| H4 | C2 | C3 | H5 | 63.4° | 180.0° |
| H4 | C2 | C3 | H7 | 176.6° | 60.0° |
| H4 | C2 | C3 | H6 | 56.6° | 59.9° |
| H5 | C3 | H7 | H6 | 120.0° | 120.1° |
