A1AFD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL14 | C5 | sing | 1.74Å | 1.74Å | |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | N15 | sing | 1.47Å | 1.48Å | |
| N15 | C20 | sing | 1.47Å | 1.46Å | |
| N15 | C16 | sing | 1.47Å | 1.46Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C19 | N18 | sing | 1.47Å | 1.46Å | |
| C17 | N18 | sing | 1.47Å | 1.47Å | |
| N18 | C21 | sing | 1.35Å | 1.35Å | |
| C21 | C23 | sing | 1.48Å | 1.50Å | |
| C21 | O22 | doub | 1.22Å | 1.23Å | |
| C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | N25 | sing | 1.32Å | 1.34Å | Aromatic |
| C23 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| N25 | C26 | doub | 1.32Å | 1.33Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| C27 | BR29 | sing | 1.89Å | 1.89Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL14 | C5 | C4 | 119.4° | 120.0° |
| CL14 | C5 | C6 | 119.1° | 120.0° |
| C4 | C5 | C6 | 121.5° | 119.9° |
| C5 | C4 | C3 | 119.2° | 120.0° |
| C5 | C4 | H3 | 120.4° | 120.0° |
| C5 | C6 | C7 | 119.1° | 120.0° |
| C5 | C6 | H4 | 120.4° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C4 | C3 | H2 | 119.6° | 120.0° |
| C3 | C4 | H3 | 120.4° | 120.0° |
| C6 | C7 | C2 | 120.9° | 120.0° |
| C7 | C6 | H4 | 120.4° | 120.0° |
| C6 | C7 | H5 | 119.5° | 120.0° |
| C3 | C2 | C7 | 118.6° | 120.0° |
| C3 | C2 | C1 | 120.7° | 120.0° |
| C2 | C3 | H2 | 119.6° | 120.0° |
| C7 | C2 | C1 | 120.7° | 120.0° |
| C2 | C7 | H5 | 119.6° | 120.0° |
| C11 | C10 | C9 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C10 | C11 | H6 | 120.1° | 120.0° |
| C11 | C10 | H7 | 120.0° | 120.0° |
| C10 | C9 | C8 | 120.8° | 120.0° |
| C9 | C10 | H7 | 119.9° | 120.0° |
| C10 | C9 | H21 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.0° |
| C12 | C11 | H6 | 120.0° | 120.0° |
| C11 | C12 | H8 | 119.9° | 120.0° |
| C2 | C1 | C8 | 110.1° | 109.5° |
| C2 | C1 | N15 | 111.0° | 109.5° |
| C2 | C1 | H1 | 107.7° | 109.5° |
| C9 | C8 | C13 | 118.4° | 120.0° |
| C9 | C8 | C1 | 120.9° | 120.0° |
| C8 | C9 | H21 | 119.6° | 120.0° |
| C12 | C13 | C8 | 120.7° | 120.0° |
| C13 | C12 | H8 | 119.9° | 120.0° |
| C12 | C13 | H9 | 119.7° | 120.0° |
| C13 | C8 | C1 | 120.7° | 120.0° |
| C8 | C13 | H9 | 119.6° | 120.0° |
| C8 | C1 | N15 | 111.7° | 109.5° |
| C8 | C1 | H1 | 107.8° | 109.4° |
| C1 | N15 | C20 | 111.6° | 111.0° |
| C1 | N15 | C16 | 112.4° | 111.0° |
| N15 | C1 | H1 | 108.3° | 109.5° |
| C20 | N15 | C16 | 106.3° | 111.2° |
| N15 | C20 | C19 | 110.1° | 109.4° |
| N15 | C20 | H16 | 109.3° | 109.5° |
| N15 | C20 | H17 | 109.3° | 109.5° |
| N15 | C16 | C17 | 109.9° | 109.4° |
| N15 | C16 | H10 | 109.4° | 109.5° |
| N15 | C16 | H11 | 109.4° | 109.5° |
| C20 | C19 | N18 | 111.2° | 108.5° |
| C20 | C19 | H14 | 109.1° | 109.6° |
| C20 | C19 | H15 | 109.1° | 109.8° |
| C19 | C20 | H16 | 109.3° | 109.5° |
| C19 | C20 | H17 | 109.3° | 109.5° |
| C16 | C17 | N18 | 111.2° | 108.5° |
| C17 | C16 | H10 | 109.4° | 109.5° |
| C17 | C16 | H11 | 109.4° | 109.5° |
| C16 | C17 | H12 | 109.0° | 109.6° |
| C16 | C17 | H13 | 109.0° | 109.6° |
| C19 | N18 | C17 | 114.0° | 118.3° |
| C19 | N18 | C21 | 125.2° | 120.9° |
| N18 | C19 | H14 | 109.0° | 109.7° |
| N18 | C19 | H15 | 109.0° | 109.6° |
| C17 | N18 | C21 | 120.9° | 120.9° |
| N18 | C17 | H12 | 109.0° | 109.6° |
| N18 | C17 | H13 | 109.1° | 109.7° |
| N18 | C21 | C23 | 119.4° | 120.0° |
| N18 | C21 | O22 | 121.7° | 120.0° |
| C23 | C21 | O22 | 119.0° | 120.0° |
| C21 | C23 | C24 | 122.5° | 120.5° |
| C21 | C23 | C28 | 120.2° | 120.5° |
| C23 | C24 | N25 | 123.4° | 120.6° |
| C24 | C23 | C28 | 117.3° | 118.9° |
| C23 | C24 | H18 | 118.3° | 119.7° |
| C24 | N25 | C26 | 118.2° | 121.9° |
| N25 | C24 | H18 | 118.3° | 119.7° |
| C23 | C28 | C27 | 119.0° | 118.3° |
| C23 | C28 | H20 | 120.5° | 120.9° |
| N25 | C26 | C27 | 122.4° | 121.1° |
| N25 | C26 | H19 | 118.8° | 119.5° |
| C28 | C27 | C26 | 119.7° | 119.2° |
| C28 | C27 | BR29 | 120.5° | 120.4° |
| C27 | C28 | H20 | 120.5° | 120.8° |
| C26 | C27 | BR29 | 119.8° | 120.4° |
| C27 | C26 | H19 | 118.8° | 119.4° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.8° |
| H14 | C19 | H15 | 109.5° | 109.6° |
| H16 | C20 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL14 | C5 | C4 | C6 | 179.7° | 180.0° |
| CL14 | C5 | C4 | C3 | 179.8° | 180.0° |
| CL14 | C5 | C6 | C7 | 180.0° | 179.7° |
| CL14 | C5 | C4 | H3 | 0.2° | 0.1° |
| CL14 | C5 | C6 | H4 | 0.0° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.3° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H4 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | C6 | C7 | H4 | 180.0° | 179.7° |
| C5 | C6 | C7 | C2 | 0.5° | 0.6° |
| C6 | C5 | C4 | H3 | 179.9° | 180.0° |
| C5 | C6 | C7 | H5 | 179.5° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 0.3° | 0.2° |
| C4 | C3 | C2 | C1 | 179.6° | 180.0° |
| C6 | C7 | C2 | C3 | 0.5° | 0.5° |
| C6 | C7 | C2 | H5 | 180.0° | 179.4° |
| C6 | C7 | C2 | C1 | 179.4° | 179.7° |
| C3 | C2 | C7 | C1 | 179.9° | 179.8° |
| C3 | C2 | C1 | C8 | 90.1° | 98.8° |
| C3 | C2 | C1 | N15 | 145.6° | 141.2° |
| C3 | C2 | C1 | H1 | 27.2° | 21.1° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C3 | C2 | C7 | H5 | 179.5° | 180.0° |
| C7 | C2 | C1 | C8 | 90.0° | 81.0° |
| C7 | C2 | C1 | N15 | 34.3° | 39.0° |
| C7 | C2 | C1 | H1 | 152.7° | 159.1° |
| C7 | C2 | C3 | H2 | 179.7° | 179.7° |
| C2 | C7 | C6 | H4 | 179.5° | 179.8° |
| C11 | C10 | C9 | H7 | 180.0° | 179.8° |
| C10 | C11 | C12 | H6 | 180.0° | 179.5° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.4° |
| C10 | C11 | C12 | H8 | 179.9° | 179.9° |
| C11 | C10 | C9 | H21 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C10 | C9 | C8 | H21 | 180.0° | 179.9° |
| C10 | C9 | C8 | C13 | 0.3° | 0.0° |
| C10 | C9 | C8 | C1 | 179.6° | 179.7° |
| C9 | C10 | C11 | H6 | 179.9° | 179.7° |
| C11 | C12 | C13 | H8 | 180.0° | 179.6° |
| C11 | C12 | C13 | C8 | 0.3° | 0.4° |
| C12 | C11 | C10 | H7 | 179.9° | 180.0° |
| C11 | C12 | C13 | H9 | 179.7° | 179.5° |
| C2 | C1 | C8 | C9 | 68.1° | 72.7° |
| C2 | C1 | C8 | C13 | 112.5° | 107.6° |
| C2 | C1 | C8 | N15 | 123.9° | 120.0° |
| C2 | C1 | C8 | H1 | 117.3° | 120.0° |
| C2 | C1 | N15 | H1 | 118.1° | 120.0° |
| C2 | C1 | N15 | C20 | 64.4° | 60.4° |
| C2 | C1 | N15 | C16 | 176.2° | 175.3° |
| C1 | C2 | C3 | H2 | 0.4° | 0.0° |
| C1 | C2 | C7 | H5 | 0.6° | 0.3° |
| C9 | C8 | C13 | C12 | 0.3° | 0.2° |
| C9 | C8 | C13 | C1 | 179.4° | 179.7° |
| C9 | C8 | C1 | N15 | 55.7° | 47.3° |
| C9 | C8 | C1 | H1 | 174.6° | 167.4° |
| C8 | C9 | C10 | H7 | 179.8° | 179.8° |
| C9 | C8 | C13 | H9 | 179.7° | 179.7° |
| C12 | C13 | C8 | H9 | 180.0° | 180.0° |
| C12 | C13 | C8 | C1 | 179.7° | 179.9° |
| C13 | C12 | C11 | H6 | 179.8° | 179.9° |
| C13 | C8 | C1 | N15 | 123.6° | 132.4° |
| C13 | C8 | C1 | H1 | 4.8° | 12.3° |
| C8 | C13 | C12 | H8 | 179.8° | 179.9° |
| C13 | C8 | C9 | H21 | 179.7° | 180.0° |
| C8 | C1 | N15 | H1 | 118.5° | 120.0° |
| C8 | C1 | N15 | C20 | 172.3° | 179.6° |
| C8 | C1 | N15 | C16 | 52.9° | 55.3° |
| C1 | C8 | C13 | H9 | 0.3° | 0.0° |
| C1 | C8 | C9 | H21 | 0.3° | 0.3° |
| C1 | N15 | C20 | C16 | 123.0° | 124.1° |
| C1 | N15 | C20 | C19 | 171.8° | 172.8° |
| C1 | N15 | C16 | C17 | 172.2° | 172.7° |
| C1 | N15 | C16 | H10 | 52.1° | 67.2° |
| C1 | N15 | C16 | H11 | 67.8° | 52.8° |
| C1 | N15 | C20 | H16 | 68.1° | 52.8° |
| C1 | N15 | C20 | H17 | 51.7° | 67.3° |
| N15 | C20 | C19 | H16 | 120.1° | 120.0° |
| N15 | C20 | C19 | H17 | 120.1° | 120.0° |
| C20 | N15 | C16 | C17 | 65.4° | 63.1° |
| N15 | C20 | C19 | N18 | 56.7° | 53.8° |
| C20 | N15 | C1 | H1 | 53.7° | 59.6° |
| C20 | N15 | C16 | H10 | 174.5° | 56.9° |
| C20 | N15 | C16 | H11 | 54.7° | 176.9° |
| N15 | C20 | C19 | H14 | 176.9° | 173.6° |
| N15 | C20 | C19 | H15 | 63.6° | 66.0° |
| N15 | C20 | H16 | H17 | 119.7° | 120.1° |
| C16 | N15 | C20 | C19 | 65.3° | 63.1° |
| N15 | C16 | C17 | H10 | 120.1° | 120.0° |
| N15 | C16 | C17 | H11 | 120.1° | 119.9° |
| N15 | C16 | C17 | N18 | 57.0° | 53.8° |
| C16 | N15 | C1 | H1 | 65.7° | 64.7° |
| N15 | C16 | H10 | H11 | 119.8° | 120.0° |
| N15 | C16 | C17 | H12 | 63.2° | 65.9° |
| N15 | C16 | C17 | H13 | 177.3° | 173.6° |
| C16 | N15 | C20 | H16 | 54.8° | 176.9° |
| C16 | N15 | C20 | H17 | 174.7° | 56.9° |
| C20 | C19 | N18 | H14 | 120.3° | 119.7° |
| C20 | C19 | N18 | H15 | 120.3° | 119.9° |
| C20 | C19 | N18 | C17 | 47.6° | 51.2° |
| C20 | C19 | N18 | C21 | 133.5° | 128.8° |
| C20 | C19 | H14 | H15 | 119.3° | 120.5° |
| C19 | C20 | H16 | H17 | 119.7° | 120.0° |
| C16 | C17 | N18 | C19 | 47.9° | 51.2° |
| C16 | C17 | N18 | H12 | 120.2° | 119.7° |
| C16 | C17 | N18 | H13 | 120.2° | 119.7° |
| C16 | C17 | N18 | C21 | 133.2° | 128.8° |
| C17 | C16 | H10 | H11 | 119.8° | 120.1° |
| C16 | C17 | H12 | H13 | 119.2° | 120.5° |
| C19 | N18 | C17 | C21 | 178.9° | 180.0° |
| C19 | N18 | C21 | C23 | 0.7° | 5.6° |
| C19 | N18 | C21 | O22 | 179.3° | 174.5° |
| C19 | N18 | C17 | H12 | 72.4° | 68.5° |
| C19 | N18 | C17 | H13 | 168.1° | 170.9° |
| N18 | C19 | H14 | H15 | 119.2° | 120.4° |
| N18 | C19 | C20 | H16 | 63.5° | 173.8° |
| N18 | C19 | C20 | H17 | 176.7° | 66.2° |
| C17 | N18 | C21 | C23 | 179.5° | 174.5° |
| C17 | N18 | C21 | O22 | 0.5° | 5.5° |
| N18 | C17 | C16 | H10 | 177.1° | 66.2° |
| N18 | C17 | C16 | H11 | 63.0° | 173.8° |
| N18 | C17 | H12 | H13 | 119.2° | 120.5° |
| C17 | N18 | C19 | H14 | 167.9° | 170.9° |
| C17 | N18 | C19 | H15 | 72.7° | 68.7° |
| N18 | C21 | C23 | O22 | 179.9° | 180.0° |
| N18 | C21 | C23 | C24 | 67.6° | 32.5° |
| N18 | C21 | C23 | C28 | 113.0° | 147.8° |
| C21 | N18 | C17 | H12 | 106.5° | 111.6° |
| C21 | N18 | C17 | H13 | 13.0° | 9.1° |
| C21 | N18 | C19 | H14 | 13.2° | 9.1° |
| C21 | N18 | C19 | H15 | 106.2° | 111.3° |
| C21 | C23 | C24 | C28 | 179.5° | 179.8° |
| C21 | C23 | C24 | N25 | 179.9° | 180.0° |
| C21 | C23 | C28 | C27 | 179.7° | 180.0° |
| C21 | C23 | C24 | H18 | 0.1° | 0.0° |
| C21 | C23 | C28 | H20 | 0.3° | 0.1° |
| O22 | C21 | C23 | C24 | 112.4° | 147.5° |
| O22 | C21 | C23 | C28 | 67.1° | 32.3° |
| C23 | C24 | N25 | H18 | 180.0° | 179.9° |
| C23 | C24 | N25 | C26 | 0.6° | 0.0° |
| C24 | C23 | C28 | C27 | 0.2° | 0.3° |
| C24 | C23 | C28 | H20 | 179.8° | 179.7° |
| N25 | C24 | C23 | C28 | 0.4° | 0.3° |
| C24 | N25 | C26 | C27 | 0.5° | 0.3° |
| C24 | N25 | C26 | H19 | 179.5° | 180.0° |
| C23 | C28 | C27 | H20 | 180.0° | 180.0° |
| C23 | C28 | C27 | C26 | 0.1° | 0.0° |
| C23 | C28 | C27 | BR29 | 179.9° | 180.0° |
| C28 | C23 | C24 | H18 | 179.6° | 179.8° |
| N25 | C26 | C27 | C28 | 0.3° | 0.3° |
| N25 | C26 | C27 | H19 | 180.0° | 179.7° |
| N25 | C26 | C27 | BR29 | 179.9° | 179.7° |
| C26 | N25 | C24 | H18 | 179.5° | 179.9° |
| C28 | C27 | C26 | BR29 | 179.8° | 180.0° |
| C28 | C27 | C26 | H19 | 179.7° | 180.0° |
| C26 | C27 | C28 | H20 | 179.9° | 180.0° |
| BR29 | C27 | C26 | H19 | 0.1° | 0.0° |
| BR29 | C27 | C28 | H20 | 0.1° | 0.0° |
| H2 | C3 | C4 | H3 | 0.1° | 0.1° |
| H4 | C6 | C7 | H5 | 0.5° | 0.3° |
| H6 | C11 | C10 | H7 | 0.1° | 0.5° |
| H6 | C11 | C12 | H8 | 0.2° | 0.5° |
| H7 | C10 | C9 | H21 | 0.2° | 0.3° |
| H8 | C12 | C13 | H9 | 0.3° | 0.1° |
| H10 | C16 | C17 | H12 | 56.9° | 174.1° |
| H10 | C16 | C17 | H13 | 62.6° | 53.5° |
| H11 | C16 | C17 | H12 | 176.8° | 54.1° |
| H11 | C16 | C17 | H13 | 57.3° | 66.5° |
| H14 | C19 | C20 | H16 | 56.8° | 66.5° |
| H14 | C19 | C20 | H17 | 63.0° | 53.6° |
| H15 | C19 | C20 | H16 | 176.3° | 54.0° |
| H15 | C19 | C20 | H17 | 56.5° | 174.0° |
