EA6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C4 | sing | 1.38Å | 1.32Å | |
| C4 | N1 | doub | 1.31Å | 1.35Å | |
| C4 | N3 | sing | 1.34Å | 1.36Å | |
| N1 | C2 | sing | 1.47Å | 1.50Å | |
| N3 | C5 | doub | 1.32Å | 1.35Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N5 | sing | 1.47Å | 1.46Å | |
| C5 | N5 | sing | 1.37Å | 1.34Å | |
| C5 | N4 | sing | 1.37Å | 1.32Å | |
| N5 | O1 | sing | 1.42Å | 1.39Å | |
| O1 | C6 | sing | 1.43Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| CL1 | C14 | sing | 1.74Å | 1.73Å | |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | O2 | sing | 1.36Å | 1.37Å | |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| O2 | C8 | sing | 1.43Å | 1.43Å | |
| C12 | F1 | sing | 1.35Å | 1.36Å | |
| C12 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C4 | N1 | 118.7° | 119.0° |
| N2 | C4 | N3 | 115.4° | 119.0° |
| C4 | N2 | H10 | 120.0° | 120.0° |
| C4 | N2 | H11 | 120.0° | 120.0° |
| N1 | C4 | N3 | 125.9° | 122.0° |
| C4 | N1 | C2 | 118.5° | 120.4° |
| C4 | N3 | C5 | 117.0° | 120.9° |
| N1 | C2 | C1 | 113.3° | 109.7° |
| N1 | C2 | C3 | 108.8° | 109.7° |
| N1 | C2 | N5 | 110.9° | 108.3° |
| N3 | C5 | N5 | 122.6° | 118.6° |
| N3 | C5 | N4 | 120.4° | 120.7° |
| C1 | C2 | C3 | 107.8° | 109.7° |
| C1 | C2 | N5 | 107.1° | 109.7° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C3 | C2 | N5 | 108.9° | 109.7° |
| C2 | C3 | H12 | 109.5° | 109.5° |
| C2 | C3 | H13 | 109.5° | 109.5° |
| C2 | C3 | H14 | 109.5° | 109.5° |
| C2 | N5 | C5 | 123.4° | 117.6° |
| C2 | N5 | O1 | 119.1° | 121.2° |
| N5 | C5 | N4 | 116.9° | 120.7° |
| C5 | N5 | O1 | 117.3° | 121.2° |
| C5 | N4 | H18 | 120.0° | 120.0° |
| C5 | N4 | H19 | 120.0° | 119.9° |
| N5 | O1 | C6 | 120.2° | 114.0° |
| O1 | C6 | C7 | 108.6° | 109.4° |
| O1 | C6 | H1 | 109.7° | 109.4° |
| O1 | C6 | H2 | 109.7° | 109.5° |
| C6 | C7 | C8 | 115.0° | 109.4° |
| C7 | C6 | H1 | 109.7° | 109.5° |
| C7 | C6 | H2 | 109.7° | 109.5° |
| C6 | C7 | H4 | 108.1° | 109.5° |
| C6 | C7 | H5 | 108.1° | 109.5° |
| CL1 | C14 | C13 | 117.0° | 120.0° |
| CL1 | C14 | C9 | 120.4° | 120.0° |
| C13 | C14 | C9 | 122.6° | 120.0° |
| C14 | C13 | C12 | 117.8° | 120.0° |
| C14 | C13 | H9 | 121.1° | 120.0° |
| C14 | C9 | O2 | 116.3° | 120.0° |
| C14 | C9 | C10 | 117.5° | 119.9° |
| C13 | C12 | F1 | 117.2° | 119.9° |
| C13 | C12 | C11 | 122.3° | 120.1° |
| C12 | C13 | H9 | 121.1° | 120.0° |
| O2 | C9 | C10 | 126.1° | 120.0° |
| C9 | O2 | C8 | 120.2° | 117.0° |
| C9 | C10 | C11 | 120.5° | 120.0° |
| C9 | C10 | H8 | 119.7° | 120.0° |
| O2 | C8 | C7 | 108.0° | 109.5° |
| O2 | C8 | H6 | 109.8° | 109.5° |
| O2 | C8 | H7 | 109.8° | 109.5° |
| F1 | C12 | C11 | 120.4° | 120.0° |
| C12 | C11 | C10 | 119.2° | 120.0° |
| C12 | C11 | H3 | 120.4° | 120.0° |
| C8 | C7 | H4 | 108.0° | 109.5° |
| C8 | C7 | H5 | 108.0° | 109.4° |
| C7 | C8 | H6 | 109.8° | 109.5° |
| C7 | C8 | H7 | 109.8° | 109.5° |
| C10 | C11 | H3 | 120.4° | 120.0° |
| C11 | C10 | H8 | 119.8° | 120.0° |
| H1 | C6 | H2 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H10 | N2 | H11 | 120.0° | 120.0° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H12 | C3 | H14 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H18 | N4 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C4 | N1 | N3 | 179.6° | 179.6° |
| N2 | C4 | N1 | C2 | 169.0° | 177.5° |
| N2 | C4 | N3 | C5 | 177.7° | 167.3° |
| C4 | N2 | H10 | H11 | 180.0° | 180.0° |
| N1 | C4 | N3 | C5 | 2.7° | 13.1° |
| C4 | N1 | C2 | C1 | 135.4° | 146.7° |
| C4 | N1 | C2 | C3 | 104.8° | 92.8° |
| C4 | N1 | C2 | N5 | 15.0° | 27.0° |
| N1 | C4 | N2 | H10 | 0.0° | 0.1° |
| N1 | C4 | N2 | H11 | 180.0° | 179.9° |
| N3 | C4 | N1 | C2 | 11.4° | 2.1° |
| C4 | N3 | C5 | N5 | 1.0° | 1.3° |
| C4 | N3 | C5 | N4 | 177.9° | 178.7° |
| N3 | C4 | N2 | H10 | 179.7° | 179.7° |
| N3 | C4 | N2 | H11 | 0.4° | 0.3° |
| N1 | C2 | C1 | C3 | 120.4° | 120.6° |
| N1 | C2 | C1 | N5 | 122.5° | 118.9° |
| N1 | C2 | C3 | N5 | 120.9° | 118.8° |
| N1 | C2 | N5 | C5 | 12.4° | 40.2° |
| N1 | C2 | N5 | O1 | 171.5° | 139.8° |
| N1 | C2 | C3 | H12 | 180.0° | 60.0° |
| N1 | C2 | C3 | H13 | 60.0° | 180.0° |
| N1 | C2 | C3 | H14 | 60.0° | 60.0° |
| N1 | C2 | C1 | H15 | 180.0° | 60.0° |
| N1 | C2 | C1 | H16 | 60.0° | 180.0° |
| N1 | C2 | C1 | H17 | 60.0° | 60.0° |
| N3 | C5 | N5 | C2 | 4.9° | 29.4° |
| N3 | C5 | N5 | N4 | 177.0° | 180.0° |
| N3 | C5 | N5 | O1 | 178.9° | 150.6° |
| N3 | C5 | N4 | H18 | 0.0° | 180.0° |
| N3 | C5 | N4 | H19 | 180.0° | 0.1° |
| C1 | C2 | C3 | N5 | 115.9° | 120.6° |
| C1 | C2 | N5 | C5 | 136.4° | 159.9° |
| C1 | C2 | N5 | O1 | 47.5° | 20.1° |
| C1 | C2 | C3 | H12 | 56.8° | 60.6° |
| C1 | C2 | C3 | H13 | 176.8° | 59.4° |
| C1 | C2 | C3 | H14 | 63.2° | 179.4° |
| C2 | C1 | H15 | H16 | 120.0° | 120.0° |
| C2 | C1 | H15 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C3 | C2 | N5 | C5 | 107.3° | 79.5° |
| C3 | C2 | N5 | O1 | 68.9° | 100.5° |
| C2 | C3 | H12 | H13 | 120.0° | 120.0° |
| C2 | C3 | H12 | H14 | 120.0° | 120.0° |
| C2 | C3 | H13 | H14 | 120.0° | 120.0° |
| C3 | C2 | C1 | H15 | 59.6° | 179.4° |
| C3 | C2 | C1 | H16 | 60.4° | 59.4° |
| C3 | C2 | C1 | H17 | 179.6° | 60.6° |
| C2 | N5 | C5 | O1 | 176.2° | 180.0° |
| C2 | N5 | C5 | N4 | 172.1° | 150.6° |
| C2 | N5 | O1 | C6 | 108.7° | 90.1° |
| N5 | C2 | C3 | H12 | 59.1° | 178.8° |
| N5 | C2 | C3 | H13 | 60.9° | 61.1° |
| N5 | C2 | C3 | H14 | 179.1° | 58.9° |
| N5 | C2 | C1 | H15 | 57.5° | 58.9° |
| N5 | C2 | C1 | H16 | 177.5° | 61.2° |
| N5 | C2 | C1 | H17 | 62.5° | 178.8° |
| C5 | N5 | O1 | C6 | 74.9° | 89.9° |
| N5 | C5 | N4 | H18 | 177.1° | 0.0° |
| N5 | C5 | N4 | H19 | 2.9° | 179.9° |
| N4 | C5 | N5 | O1 | 4.0° | 29.4° |
| C5 | N4 | H18 | H19 | 180.0° | 179.9° |
| N5 | O1 | C6 | C7 | 167.0° | 180.0° |
| N5 | O1 | C6 | H1 | 47.1° | 60.0° |
| N5 | O1 | C6 | H2 | 73.1° | 60.0° |
| O1 | C6 | C7 | H1 | 119.9° | 119.9° |
| O1 | C6 | C7 | H2 | 119.9° | 120.0° |
| O1 | C6 | C7 | C8 | 50.1° | 180.0° |
| O1 | C6 | H1 | H2 | 120.4° | 120.0° |
| O1 | C6 | C7 | H4 | 170.9° | 60.0° |
| O1 | C6 | C7 | H5 | 70.7° | 60.1° |
| C6 | C7 | C8 | O2 | 84.7° | 180.0° |
| C6 | C7 | C8 | H4 | 120.8° | 120.0° |
| C6 | C7 | C8 | H5 | 120.8° | 120.0° |
| C7 | C6 | H1 | H2 | 120.4° | 120.0° |
| C6 | C7 | H4 | H5 | 117.5° | 120.0° |
| C6 | C7 | C8 | H6 | 35.1° | 60.0° |
| C6 | C7 | C8 | H7 | 155.6° | 60.1° |
| CL1 | C14 | C13 | C9 | 176.7° | 179.8° |
| CL1 | C14 | C13 | C12 | 179.6° | 179.7° |
| CL1 | C14 | C9 | O2 | 1.8° | 0.3° |
| CL1 | C14 | C9 | C10 | 177.7° | 179.7° |
| CL1 | C14 | C13 | H9 | 0.4° | 0.2° |
| C14 | C13 | C12 | H9 | 180.0° | 179.9° |
| C13 | C14 | C9 | O2 | 174.8° | 179.9° |
| C13 | C14 | C9 | C10 | 1.1° | 0.0° |
| C14 | C13 | C12 | F1 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 2.1° | 0.0° |
| C9 | C14 | C13 | C12 | 2.9° | 0.0° |
| C14 | C9 | O2 | C10 | 175.5° | 180.0° |
| C14 | C9 | O2 | C8 | 175.6° | 180.0° |
| C14 | C9 | C10 | C11 | 1.4° | 0.0° |
| C14 | C9 | C10 | H8 | 178.6° | 180.0° |
| C9 | C14 | C13 | H9 | 177.1° | 180.0° |
| C13 | C12 | F1 | C11 | 178.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.1° |
| C13 | C12 | C11 | H3 | 179.7° | 180.0° |
| C9 | O2 | C8 | C7 | 174.4° | 180.0° |
| O2 | C9 | C10 | C11 | 176.9° | 180.0° |
| C9 | O2 | C8 | H6 | 54.6° | 60.0° |
| C9 | O2 | C8 | H7 | 65.8° | 60.0° |
| O2 | C9 | C10 | H8 | 3.1° | 0.1° |
| C10 | C9 | O2 | C8 | 8.9° | 0.1° |
| C9 | C10 | C11 | C12 | 2.1° | 0.1° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | H3 | 177.9° | 180.0° |
| O2 | C8 | C7 | H6 | 119.8° | 120.0° |
| O2 | C8 | C7 | H7 | 119.8° | 120.0° |
| O2 | C8 | C7 | H4 | 36.2° | 60.0° |
| O2 | C8 | C7 | H5 | 154.5° | 60.0° |
| O2 | C8 | H6 | H7 | 120.7° | 120.0° |
| F1 | C12 | C11 | C10 | 177.6° | 180.0° |
| F1 | C12 | C11 | H3 | 2.4° | 0.1° |
| F1 | C12 | C13 | H9 | 0.1° | 0.0° |
| C12 | C11 | C10 | H3 | 180.0° | 179.9° |
| C12 | C11 | C10 | H8 | 177.9° | 180.0° |
| C11 | C12 | C13 | H9 | 177.9° | 179.9° |
| C8 | C7 | C6 | H1 | 69.8° | 60.0° |
| C8 | C7 | C6 | H2 | 170.0° | 60.0° |
| C8 | C7 | H4 | H5 | 117.4° | 120.0° |
| C7 | C8 | H6 | H7 | 120.7° | 120.0° |
| H1 | C6 | C7 | H4 | 51.0° | 60.0° |
| H1 | C6 | C7 | H5 | 169.4° | 180.0° |
| H2 | C6 | C7 | H4 | 69.2° | 180.0° |
| H2 | C6 | C7 | H5 | 49.2° | 60.0° |
| H3 | C11 | C10 | H8 | 2.1° | 0.1° |
| H4 | C7 | C8 | H6 | 155.9° | NaN° |
| H4 | C7 | C8 | H7 | 83.6° | 60.0° |
| H5 | C7 | C8 | H6 | 85.7° | 60.0° |
| H5 | C7 | C8 | H7 | 34.8° | 180.0° |
| H12 | C3 | H13 | H14 | 120.0° | 120.0° |
| H15 | C1 | H16 | H17 | 120.0° | 120.0° |
