A1EGM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
| F1 | C18 | sing | 1.40Å | 1.35Å | |
| C18 | F2 | sing | 1.40Å | 1.35Å | |
| C18 | C17 | sing | 1.51Å | 1.48Å | |
| C5 | N2 | sing | 1.40Å | 1.40Å | |
| C5 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| N2 | C4 | sing | 1.35Å | 1.34Å | |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.53Å | 1.50Å | |
| O1 | C4 | doub | 1.22Å | 1.21Å | |
| C4 | C3 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C17 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C17 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.55Å | 1.53Å | |
| C13 | C12 | sing | 1.55Å | 1.53Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.56Å | 1.53Å | |
| C12 | C11 | sing | 1.56Å | 1.54Å | |
| N3 | N1 | sing | 1.40Å | 1.34Å | Aromatic |
| C11 | C15 | sing | 1.55Å | 1.51Å | |
| C2 | N1 | sing | 1.34Å | 1.33Å | Aromatic |
| N1 | C1 | sing | 1.47Å | 1.44Å | |
| C15 | C16 | doub | 1.31Å | 1.50Å | |
| C16 | CL2 | sing | 1.74Å | 1.74Å | |
| C16 | CL1 | sing | 1.74Å | 1.76Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 120.8° | 120.2° |
| C7 | C6 | C5 | 120.9° | 120.0° |
| C7 | C6 | H1 | 119.5° | 120.0° |
| C6 | C7 | H2 | 119.6° | 119.9° |
| C7 | C8 | C9 | 118.9° | 119.9° |
| C8 | C7 | H2 | 119.6° | 119.9° |
| C7 | C8 | H3 | 120.6° | 120.1° |
| C6 | C5 | N2 | 116.0° | 120.3° |
| C6 | C5 | C10 | 118.5° | 119.5° |
| C5 | C6 | H1 | 119.5° | 119.9° |
| C8 | C9 | C10 | 120.8° | 120.2° |
| C8 | C9 | C14 | 132.0° | 132.8° |
| C9 | C8 | H3 | 120.6° | 120.1° |
| F1 | C18 | F2 | 103.6° | 109.5° |
| F1 | C18 | C17 | 109.9° | 109.4° |
| F1 | C18 | H17 | 112.2° | 109.5° |
| F2 | C18 | C17 | 108.5° | 109.5° |
| F2 | C18 | H17 | 112.3° | 109.5° |
| C18 | C17 | C3 | 132.6° | 126.0° |
| C18 | C17 | N3 | 117.8° | 126.0° |
| C17 | C18 | H17 | 110.2° | 109.5° |
| N2 | C5 | C10 | 125.4° | 120.3° |
| C5 | N2 | C4 | 129.0° | 120.0° |
| C5 | N2 | H11 | 115.5° | 120.0° |
| C5 | C10 | C9 | 120.0° | 120.2° |
| C5 | C10 | C11 | 133.2° | 132.8° |
| N2 | C4 | O1 | 122.6° | 120.0° |
| N2 | C4 | C3 | 118.6° | 120.0° |
| C4 | N2 | H11 | 115.5° | 120.0° |
| C10 | C9 | C14 | 107.1° | 107.0° |
| C9 | C10 | C11 | 106.8° | 107.1° |
| C9 | C14 | C13 | 105.3° | 104.8° |
| C9 | C14 | C15 | 101.7° | 100.1° |
| C9 | C14 | H15 | 116.8° | 116.0° |
| O1 | C4 | C3 | 118.8° | 120.0° |
| C4 | C3 | C17 | 122.5° | 126.4° |
| C4 | C3 | C2 | 131.7° | 126.4° |
| C10 | C11 | C12 | 107.3° | 104.5° |
| C10 | C11 | C15 | 101.8° | 100.1° |
| C10 | C11 | H12 | 116.8° | 116.1° |
| C3 | C17 | N3 | 109.6° | 108.0° |
| C17 | C3 | C2 | 105.8° | 107.2° |
| C17 | N3 | N1 | 105.9° | 108.9° |
| C14 | C13 | C12 | 103.2° | 103.6° |
| C13 | C14 | C15 | 97.6° | 100.6° |
| C14 | C13 | H4 | 111.0° | 110.6° |
| C14 | C13 | H5 | 111.0° | 110.6° |
| C13 | C14 | H15 | 116.4° | 116.1° |
| C13 | C12 | C11 | 104.6° | 103.6° |
| C12 | C13 | H4 | 111.0° | 110.7° |
| C12 | C13 | H5 | 111.0° | 110.4° |
| C13 | C12 | H13 | 110.7° | 110.6° |
| C13 | C12 | H14 | 110.7° | 110.6° |
| C3 | C2 | N1 | 105.9° | 107.4° |
| C3 | C2 | H10 | 127.0° | 126.3° |
| C14 | C15 | C11 | 96.2° | 94.6° |
| C14 | C15 | C16 | 123.1° | 132.9° |
| C15 | C14 | H15 | 116.3° | 116.9° |
| C12 | C11 | C15 | 95.1° | 100.4° |
| C12 | C11 | H12 | 116.3° | 116.7° |
| C11 | C12 | H13 | 110.7° | 110.7° |
| C11 | C12 | H14 | 110.7° | 110.5° |
| N3 | N1 | C2 | 112.8° | 108.5° |
| N3 | N1 | C1 | 118.2° | 125.7° |
| C11 | C15 | C16 | 114.9° | 132.5° |
| C15 | C11 | H12 | 116.7° | 116.4° |
| C2 | N1 | C1 | 129.1° | 125.8° |
| N1 | C2 | H10 | 127.0° | 126.3° |
| N1 | C1 | H7 | 109.5° | 109.4° |
| N1 | C1 | H8 | 109.4° | 109.4° |
| N1 | C1 | H9 | 109.4° | 109.5° |
| C15 | C16 | CL2 | 112.1° | 120.0° |
| C15 | C16 | CL1 | 110.5° | 120.0° |
| CL2 | C16 | CL1 | 105.1° | 120.0° |
| H4 | C13 | H5 | 109.5° | 110.7° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | H1 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.2° | 0.1° |
| C7 | C6 | C5 | N2 | 178.2° | 179.9° |
| C7 | C6 | C5 | C10 | 0.6° | 0.2° |
| C6 | C7 | C8 | H3 | 178.8° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.3° | 0.1° |
| C7 | C8 | C9 | C14 | 179.4° | 179.9° |
| C8 | C7 | C6 | H1 | 179.7° | 179.9° |
| C6 | C5 | N2 | C10 | 177.4° | 179.7° |
| C6 | C5 | N2 | C4 | 139.7° | 24.8° |
| C6 | C5 | C10 | C9 | 0.5° | 0.4° |
| C6 | C5 | C10 | C11 | 179.0° | 179.8° |
| C5 | C6 | C7 | H2 | 179.7° | 180.0° |
| C6 | C5 | N2 | H11 | 40.3° | 155.2° |
| C8 | C9 | C10 | C5 | 0.4° | 0.4° |
| C8 | C9 | C10 | C14 | 178.5° | 179.8° |
| C8 | C9 | C10 | C11 | 178.4° | 179.8° |
| C8 | C9 | C14 | C13 | 107.5° | 109.6° |
| C8 | C9 | C14 | C15 | 151.1° | 146.5° |
| C9 | C8 | C7 | H2 | 178.8° | 180.0° |
| C8 | C9 | C14 | H15 | 23.4° | 19.8° |
| F1 | C18 | F2 | C17 | 116.7° | 120.0° |
| F1 | C18 | F2 | H17 | 121.3° | 120.0° |
| F1 | C18 | C17 | H17 | 124.1° | 120.0° |
| F1 | C18 | C17 | C3 | 21.3° | 30.0° |
| F1 | C18 | C17 | N3 | 159.0° | 150.2° |
| F2 | C18 | C17 | H17 | 123.2° | 120.0° |
| F2 | C18 | C17 | C3 | 133.9° | 150.0° |
| F2 | C18 | C17 | N3 | 46.4° | 30.3° |
| C18 | C17 | C3 | C4 | 0.5° | 0.3° |
| C18 | C17 | C3 | N3 | 179.7° | 179.8° |
| C18 | C17 | C3 | C2 | 179.7° | 180.0° |
| C18 | C17 | N3 | N1 | 180.0° | 179.8° |
| C5 | N2 | C4 | H11 | 180.0° | 180.0° |
| N2 | C5 | C10 | C9 | 177.9° | 179.9° |
| C5 | N2 | C4 | O1 | 17.5° | 5.5° |
| C5 | N2 | C4 | C3 | 165.3° | 174.5° |
| N2 | C5 | C10 | C11 | 3.7° | 0.0° |
| N2 | C5 | C6 | H1 | 1.8° | 0.1° |
| C10 | C5 | N2 | C4 | 42.9° | 155.0° |
| C5 | C10 | C9 | C11 | 178.8° | 179.9° |
| C5 | C10 | C9 | C14 | 178.9° | 179.8° |
| C5 | C10 | C11 | C12 | 110.7° | 109.6° |
| C5 | C10 | C11 | C15 | 150.2° | 146.8° |
| C10 | C5 | C6 | H1 | 179.4° | 179.8° |
| C10 | C5 | N2 | H11 | 137.1° | 25.1° |
| C5 | C10 | C11 | H12 | 21.9° | 20.6° |
| N2 | C4 | O1 | C3 | 177.2° | 180.0° |
| N2 | C4 | C3 | C17 | 138.7° | 180.0° |
| N2 | C4 | C3 | C2 | 41.6° | 0.3° |
| C10 | C9 | C14 | C13 | 70.8° | 70.6° |
| C10 | C9 | C14 | C15 | 30.6° | 33.3° |
| C9 | C10 | C11 | C12 | 68.0° | 70.3° |
| C9 | C10 | C11 | C15 | 31.2° | 33.4° |
| C10 | C9 | C8 | H3 | 178.7° | 179.8° |
| C9 | C10 | C11 | H12 | 159.5° | 159.6° |
| C10 | C9 | C14 | H15 | 158.3° | 160.0° |
| C14 | C9 | C10 | C11 | 0.1° | 0.1° |
| C9 | C14 | C13 | C15 | 104.4° | 103.5° |
| C9 | C14 | C13 | H15 | 131.2° | 129.4° |
| C9 | C14 | C13 | C12 | 71.0° | 67.9° |
| C9 | C14 | C15 | H15 | 128.1° | 126.1° |
| C9 | C14 | C15 | C11 | 47.3° | 50.9° |
| C9 | C14 | C15 | C16 | 77.8° | 129.4° |
| C14 | C9 | C8 | H3 | 0.6° | 0.0° |
| C9 | C14 | C13 | H4 | 47.9° | 173.4° |
| C9 | C14 | C13 | H5 | 170.0° | 50.4° |
| O1 | C4 | C3 | C17 | 38.6° | 0.0° |
| O1 | C4 | C3 | C2 | 141.1° | 179.7° |
| O1 | C4 | N2 | H11 | 162.5° | 174.5° |
| C4 | C3 | C17 | C2 | 179.8° | 179.7° |
| C4 | C3 | C17 | N3 | 179.9° | 179.9° |
| C4 | C3 | C2 | N1 | 179.6° | 179.9° |
| C4 | C3 | C2 | H10 | 0.4° | 0.1° |
| C3 | C4 | N2 | H11 | 14.7° | 5.5° |
| C10 | C11 | C12 | C13 | 63.5° | 68.0° |
| C10 | C11 | C15 | C14 | 47.4° | 50.8° |
| C10 | C11 | C12 | C15 | 104.1° | 103.4° |
| C10 | C11 | C12 | H12 | 132.8° | 129.8° |
| C10 | C11 | C15 | H12 | 128.3° | 126.0° |
| C10 | C11 | C15 | C16 | 83.6° | 129.4° |
| C10 | C11 | C12 | H13 | 55.7° | 50.5° |
| C10 | C11 | C12 | H14 | 177.3° | 173.5° |
| C3 | C17 | N3 | N1 | 0.3° | 0.0° |
| C17 | C3 | C2 | N1 | 0.2° | 0.4° |
| C17 | C3 | C2 | H10 | 179.8° | 179.8° |
| C3 | C17 | C18 | H17 | 102.8° | 90.0° |
| N3 | C17 | C3 | C2 | 0.1° | 0.2° |
| C17 | N3 | N1 | C2 | 0.4° | 0.3° |
| C17 | N3 | N1 | C1 | 179.9° | 180.0° |
| N3 | C17 | C18 | H17 | 76.8° | 89.8° |
| C14 | C13 | C12 | H4 | 119.0° | 118.6° |
| C14 | C13 | C12 | H5 | 119.0° | 118.5° |
| C13 | C14 | C15 | H15 | 124.5° | 126.6° |
| C14 | C13 | C12 | C11 | 4.3° | 0.2° |
| C13 | C14 | C15 | C11 | 60.1° | 56.5° |
| C13 | C14 | C15 | C16 | 174.8° | 123.3° |
| C14 | C13 | H4 | H5 | 122.9° | 122.9° |
| C14 | C13 | C12 | H13 | 123.5° | 118.5° |
| C14 | C13 | C12 | H14 | 114.9° | 118.6° |
| C12 | C13 | C14 | C15 | 33.3° | 35.6° |
| C13 | C12 | C11 | H13 | 119.2° | 118.6° |
| C13 | C12 | C11 | H14 | 119.2° | 118.5° |
| C13 | C12 | C11 | C15 | 40.5° | 35.4° |
| C12 | C13 | H4 | H5 | 123.0° | 122.8° |
| C13 | C12 | C11 | H12 | 163.7° | 162.2° |
| C13 | C12 | H13 | H14 | 122.2° | 122.8° |
| C12 | C13 | C14 | H15 | 157.8° | 162.7° |
| C3 | C2 | N1 | N3 | 0.4° | 0.4° |
| C3 | C2 | N1 | H10 | 180.0° | 179.8° |
| C3 | C2 | N1 | C1 | 179.7° | 179.9° |
| C14 | C15 | C11 | C12 | 61.5° | 56.2° |
| C14 | C15 | C11 | C16 | 131.0° | 179.8° |
| C14 | C15 | C16 | CL2 | 67.3° | 179.7° |
| C14 | C15 | C16 | CL1 | 175.8° | 0.3° |
| C15 | C14 | C13 | H4 | 152.3° | 83.1° |
| C15 | C14 | C13 | H5 | 85.6° | 153.9° |
| C14 | C15 | C11 | H12 | 175.7° | 176.9° |
| C12 | C11 | C15 | H12 | 122.8° | 127.0° |
| C12 | C11 | C15 | C16 | 167.5° | 123.6° |
| C11 | C12 | C13 | H4 | 114.7° | 118.5° |
| C11 | C12 | C13 | H5 | 123.3° | 118.6° |
| C11 | C12 | H13 | H14 | 122.3° | 122.9° |
| N3 | N1 | C2 | C1 | 179.3° | 179.7° |
| N3 | N1 | C1 | H7 | 0.0° | 90.0° |
| N3 | N1 | C1 | H8 | 120.0° | 150.1° |
| N3 | N1 | C1 | H9 | 120.0° | 30.1° |
| N3 | N1 | C2 | H10 | 179.6° | 179.8° |
| C11 | C15 | C16 | CL2 | 176.3° | 0.0° |
| C11 | C15 | C16 | CL1 | 59.4° | 180.0° |
| C15 | C11 | C12 | H13 | 159.8° | 154.0° |
| C15 | C11 | C12 | H14 | 78.7° | 83.1° |
| C11 | C15 | C14 | H15 | 175.4° | 176.9° |
| C2 | N1 | C1 | H7 | 179.3° | 89.7° |
| C2 | N1 | C1 | H8 | 60.7° | 30.3° |
| C2 | N1 | C1 | H9 | 59.3° | 150.3° |
| N1 | C1 | H7 | H8 | 120.0° | 119.9° |
| N1 | C1 | H7 | H9 | 120.0° | 120.0° |
| N1 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | N1 | C2 | H10 | 0.3° | 0.1° |
| C15 | C16 | CL2 | CL1 | 120.1° | 180.0° |
| C16 | C15 | C11 | H12 | 44.7° | 3.4° |
| C16 | C15 | C14 | H15 | 50.3° | 3.3° |
| H1 | C6 | C7 | H2 | 0.3° | 0.0° |
| H2 | C7 | C8 | H3 | 1.2° | 0.1° |
| H4 | C13 | C12 | H13 | 4.6° | 122.8° |
| H4 | C13 | C12 | H14 | 126.1° | 0.0° |
| H4 | C13 | C14 | H15 | 83.2° | 44.0° |
| H5 | C13 | C12 | H13 | 117.5° | 0.1° |
| H5 | C13 | C12 | H14 | 4.0° | 122.9° |
| H5 | C13 | C14 | H15 | 38.8° | 79.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H12 | C11 | C12 | H13 | 77.1° | 79.3° |
| H12 | C11 | C12 | H14 | 44.5° | 43.7° |
