A1A3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| N4 | C3 | sing | 1.47Å | 1.48Å | |
| N4 | C2 | doub | 1.31Å | 1.45Å | |
| N3 | C2 | sing | 1.38Å | 1.46Å | |
| C3 | N5 | sing | 1.47Å | 1.48Å | |
| C2 | N2 | sing | 1.34Å | 1.41Å | |
| N2 | C1 | doub | 1.32Å | 1.41Å | |
| N5 | C1 | sing | 1.38Å | 1.45Å | |
| N5 | C6 | sing | 1.40Å | 1.44Å | |
| C1 | N1 | sing | 1.37Å | 1.46Å | |
| C6 | C7 | doub | 1.39Å | 1.32Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.53Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.51Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.31Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.31Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.54Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.78Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 113.2° | 109.5° |
| C5 | C4 | H4 | 108.6° | 109.4° |
| C5 | C4 | H5 | 108.6° | 109.5° |
| C4 | C5 | H6 | 109.5° | 109.4° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.4° | 109.4° |
| C4 | C3 | N4 | 110.5° | 109.7° |
| C4 | C3 | N5 | 109.8° | 109.7° |
| C4 | C3 | H3 | 108.4° | 109.7° |
| C3 | C4 | H4 | 108.5° | 109.5° |
| C3 | C4 | H5 | 108.5° | 109.5° |
| C3 | N4 | C2 | 114.5° | 120.4° |
| N4 | C3 | N5 | 110.5° | 108.3° |
| N4 | C3 | H3 | 108.8° | 109.7° |
| N4 | C2 | N3 | 111.8° | 119.0° |
| N4 | C2 | N2 | 122.6° | 122.0° |
| N3 | C2 | N2 | 111.5° | 119.0° |
| C2 | N3 | H18 | 120.0° | 120.0° |
| C2 | N3 | H19 | 120.0° | 120.0° |
| C3 | N5 | C1 | 123.9° | 117.6° |
| C3 | N5 | C6 | 116.2° | 121.2° |
| N5 | C3 | H3 | 108.8° | 109.7° |
| C2 | N2 | C1 | 115.3° | 120.9° |
| N2 | C1 | N5 | 119.9° | 118.6° |
| N2 | C1 | N1 | 110.9° | 120.7° |
| C1 | N5 | C6 | 119.9° | 121.2° |
| N5 | C1 | N1 | 107.5° | 120.7° |
| N5 | C6 | C7 | 117.5° | 120.1° |
| N5 | C6 | C11 | 120.2° | 120.0° |
| C1 | N1 | H11 | 120.0° | 120.0° |
| C1 | N1 | H12 | 120.0° | 120.0° |
| C7 | C6 | C11 | 122.2° | 119.9° |
| C6 | C7 | C8 | 119.7° | 119.9° |
| C6 | C7 | H9 | 120.1° | 120.0° |
| C6 | C11 | C10 | 118.3° | 119.9° |
| C6 | C11 | H17 | 120.8° | 120.0° |
| C7 | C8 | C9 | 118.3° | 120.1° |
| C8 | C7 | H9 | 120.1° | 120.1° |
| C7 | C8 | H10 | 120.8° | 120.0° |
| C11 | C10 | C9 | 119.1° | 120.1° |
| C11 | C10 | H16 | 120.5° | 120.0° |
| C10 | C11 | H17 | 120.8° | 120.0° |
| C8 | C9 | C10 | 122.3° | 120.1° |
| C8 | C9 | CL1 | 114.8° | 119.9° |
| C9 | C8 | H10 | 120.9° | 119.9° |
| C10 | C9 | CL1 | 122.8° | 120.0° |
| C9 | C10 | H16 | 120.4° | 120.0° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H11 | N1 | H12 | 120.0° | 120.0° |
| H18 | N3 | H19 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H4 | 120.6° | 120.0° |
| C5 | C4 | C3 | H5 | 120.6° | 120.0° |
| C5 | C4 | C3 | N4 | 103.7° | 66.2° |
| C5 | C4 | C3 | N5 | 134.2° | 175.0° |
| C5 | C4 | C3 | H3 | 15.4° | 54.4° |
| C5 | C4 | H4 | H5 | 118.3° | 120.0° |
| C4 | C5 | H6 | H7 | 120.0° | 120.0° |
| C4 | C5 | H6 | H8 | 120.0° | 119.9° |
| C4 | C5 | H7 | H8 | 120.0° | 120.0° |
| C4 | C3 | N4 | N5 | 121.7° | 119.7° |
| C4 | C3 | N4 | H3 | 118.9° | 120.6° |
| C4 | C3 | N4 | C2 | 84.9° | 92.9° |
| C4 | C3 | N5 | H3 | 118.5° | 120.6° |
| C4 | C3 | N5 | C1 | 100.2° | 79.5° |
| C4 | C3 | N5 | C6 | 78.1° | 100.4° |
| C3 | C4 | H4 | H5 | 118.3° | 120.0° |
| C3 | C4 | C5 | H6 | 180.0° | 59.9° |
| C3 | C4 | C5 | H7 | 60.0° | 180.0° |
| C3 | C4 | C5 | H8 | 60.0° | 60.0° |
| C3 | N4 | C2 | N3 | 179.1° | 178.1° |
| N4 | C3 | N5 | H3 | 119.4° | 119.7° |
| C3 | N4 | C2 | N2 | 42.8° | 2.0° |
| N4 | C3 | N5 | C1 | 21.9° | 40.2° |
| N4 | C3 | N5 | C6 | 159.8° | 139.8° |
| N4 | C3 | C4 | H4 | 16.8° | 173.8° |
| N4 | C3 | C4 | H5 | 135.7° | 53.8° |
| N4 | C2 | N3 | N2 | 141.3° | 180.0° |
| C2 | N4 | C3 | N5 | 36.8° | 26.8° |
| N4 | C2 | N2 | C1 | 26.1° | 12.9° |
| C2 | N4 | C3 | H3 | 156.2° | 146.5° |
| N4 | C2 | N3 | H18 | 0.0° | 180.0° |
| N4 | C2 | N3 | H19 | 180.0° | 0.0° |
| N3 | C2 | N2 | C1 | 162.6° | 167.1° |
| C2 | N3 | H18 | H19 | 180.0° | 180.0° |
| C3 | N5 | C1 | N2 | 7.1° | 29.7° |
| C3 | N5 | C1 | C6 | 178.2° | 180.0° |
| C3 | N5 | C1 | N1 | 120.7° | 150.6° |
| C3 | N5 | C6 | C7 | 94.1° | 66.9° |
| C3 | N5 | C6 | C11 | 83.9° | 112.8° |
| N5 | C3 | C4 | H4 | 105.3° | 55.0° |
| N5 | C3 | C4 | H5 | 13.6° | 65.0° |
| C2 | N2 | C1 | N5 | 7.4° | 1.6° |
| C2 | N2 | C1 | N1 | 118.9° | 178.7° |
| N2 | C2 | N3 | H18 | 141.3° | 0.0° |
| N2 | C2 | N3 | H19 | 38.6° | 180.0° |
| N2 | C1 | N5 | N1 | 127.8° | 179.7° |
| N2 | C1 | N5 | C6 | 174.7° | 150.3° |
| N2 | C1 | N1 | H11 | 0.0° | 5.7° |
| N2 | C1 | N1 | H12 | 180.0° | 174.4° |
| C1 | N5 | C6 | C7 | 84.2° | 113.0° |
| C1 | N5 | C6 | C11 | 97.8° | 67.3° |
| C1 | N5 | C3 | H3 | 141.3° | 159.9° |
| N5 | C1 | N1 | H11 | 132.9° | 174.0° |
| N5 | C1 | N1 | H12 | 47.1° | 5.9° |
| C6 | N5 | C1 | N1 | 57.5° | 29.4° |
| N5 | C6 | C7 | C11 | 178.0° | 179.7° |
| N5 | C6 | C7 | C8 | 178.8° | 179.7° |
| N5 | C6 | C11 | C10 | 178.6° | 179.7° |
| C6 | N5 | C3 | H3 | 40.4° | 20.2° |
| N5 | C6 | C7 | H9 | 1.3° | 0.3° |
| N5 | C6 | C11 | H17 | 1.4° | 0.3° |
| C1 | N1 | H11 | H12 | 180.0° | 179.9° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C7 | C6 | C11 | C10 | 0.7° | 0.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.0° |
| C6 | C7 | C8 | H10 | 179.4° | 180.0° |
| C7 | C6 | C11 | H17 | 179.3° | 180.0° |
| C11 | C6 | C7 | C8 | 0.8° | 0.0° |
| C6 | C11 | C10 | H17 | 180.0° | 180.0° |
| C6 | C11 | C10 | C9 | 0.4° | 0.0° |
| C11 | C6 | C7 | H9 | 179.2° | 180.0° |
| C6 | C11 | C10 | H16 | 179.6° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.1° |
| C7 | C8 | C9 | CL1 | 179.2° | 180.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | H16 | 180.0° | 180.0° |
| C11 | C10 | C9 | CL1 | 179.2° | 180.0° |
| C8 | C9 | C10 | CL1 | 179.5° | 180.0° |
| C9 | C8 | C7 | H9 | 179.4° | 179.9° |
| C8 | C9 | C10 | H16 | 179.8° | 179.9° |
| C10 | C9 | C8 | H10 | 179.7° | 180.0° |
| C9 | C10 | C11 | H17 | 179.6° | 180.0° |
| CL1 | C9 | C8 | H10 | 0.8° | 0.0° |
| CL1 | C9 | C10 | H16 | 0.8° | 0.0° |
| H3 | C3 | C4 | H4 | 136.0° | 65.5° |
| H3 | C3 | C4 | H5 | 105.2° | 174.4° |
| H4 | C4 | C5 | H6 | 59.5° | 60.0° |
| H4 | C4 | C5 | H7 | 60.5° | 60.0° |
| H4 | C4 | C5 | H8 | 179.5° | 180.0° |
| H5 | C4 | C5 | H6 | 59.4° | 180.0° |
| H5 | C4 | C5 | H7 | 179.5° | 60.0° |
| H5 | C4 | C5 | H8 | 60.6° | 60.0° |
| H6 | C5 | H7 | H8 | 120.0° | 120.0° |
| H9 | C7 | C8 | H10 | 0.6° | 0.0° |
| H16 | C10 | C11 | H17 | 0.4° | 0.0° |
