A1BLD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C12 | sing | 1.35Å | 1.37Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.46Å | |
| C15 | N2 | sing | 1.36Å | 1.40Å | |
| O2 | C9 | doub | 1.22Å | 1.22Å | |
| C9 | N1 | sing | 1.35Å | 1.41Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C16 | doub | 1.30Å | 1.29Å | |
| N1 | C16 | sing | 1.36Å | 1.39Å | |
| N1 | C8 | sing | 1.40Å | 1.45Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | N3 | sing | 1.47Å | 1.46Å | |
| C5 | CL1 | sing | 1.74Å | 1.74Å | |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.37Å | |
| N3 | C21 | sing | 1.47Å | 1.46Å | |
| N3 | C18 | sing | 1.47Å | 1.46Å | |
| O1 | C2 | sing | 1.43Å | 1.44Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.49Å | |
| C20 | N4 | sing | 1.47Å | 1.46Å | |
| C19 | N4 | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 1.01Å | 1.00Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C12 | C13 | 119.2° | 119.8° |
| F1 | C12 | C11 | 118.2° | 119.7° |
| C13 | C12 | C11 | 122.5° | 120.5° |
| C12 | C13 | C14 | 119.3° | 120.8° |
| C12 | C13 | H10 | 120.4° | 119.6° |
| C12 | C11 | C10 | 119.6° | 119.5° |
| C12 | C11 | H9 | 120.2° | 120.2° |
| C13 | C14 | C15 | 120.6° | 119.7° |
| C14 | C13 | H10 | 120.4° | 119.6° |
| C13 | C14 | H11 | 119.7° | 120.1° |
| C11 | C10 | C15 | 119.1° | 120.1° |
| C11 | C10 | C9 | 121.3° | 121.9° |
| C10 | C11 | H9 | 120.2° | 120.3° |
| C14 | C15 | C10 | 118.9° | 119.4° |
| C14 | C15 | N2 | 119.5° | 121.6° |
| C15 | C14 | H11 | 119.7° | 120.1° |
| C15 | C10 | C9 | 119.6° | 118.1° |
| C10 | C15 | N2 | 121.6° | 119.0° |
| C10 | C9 | O2 | 125.8° | 121.4° |
| C10 | C9 | N1 | 113.8° | 117.4° |
| C15 | N2 | C16 | 118.5° | 121.6° |
| O2 | C9 | N1 | 120.3° | 121.3° |
| C9 | N1 | C16 | 123.1° | 120.6° |
| C9 | N1 | C8 | 115.4° | 119.7° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C7 | C6 | C5 | 118.7° | 120.1° |
| C7 | C6 | H7 | 120.7° | 119.9° |
| C6 | C7 | H8 | 120.0° | 120.0° |
| C7 | C8 | N1 | 120.2° | 120.0° |
| C7 | C8 | C3 | 120.8° | 119.9° |
| C8 | C7 | H8 | 120.1° | 120.0° |
| N2 | C16 | N1 | 123.3° | 123.3° |
| N2 | C16 | C17 | 118.9° | 118.3° |
| C16 | N1 | C8 | 121.4° | 119.7° |
| N1 | C16 | C17 | 117.8° | 118.4° |
| N1 | C8 | C3 | 119.0° | 120.1° |
| C16 | C17 | N3 | 110.8° | 109.5° |
| C16 | C17 | H12 | 109.2° | 109.4° |
| C16 | C17 | H13 | 109.2° | 109.5° |
| C6 | C5 | CL1 | 120.7° | 119.9° |
| C6 | C5 | C4 | 122.1° | 120.2° |
| C5 | C6 | H7 | 120.6° | 120.0° |
| C8 | C3 | C4 | 118.6° | 119.8° |
| C8 | C3 | O1 | 119.1° | 120.1° |
| C17 | N3 | C21 | 111.4° | 111.1° |
| C17 | N3 | C18 | 109.7° | 111.0° |
| N3 | C17 | H12 | 109.1° | 109.4° |
| N3 | C17 | H13 | 109.1° | 109.5° |
| CL1 | C5 | C4 | 117.2° | 119.9° |
| C5 | C4 | C3 | 119.8° | 120.0° |
| C5 | C4 | H6 | 120.1° | 120.0° |
| C4 | C3 | O1 | 122.3° | 120.1° |
| C3 | C4 | H6 | 120.1° | 120.0° |
| C3 | O1 | C2 | 115.1° | 117.0° |
| C21 | N3 | C18 | 109.4° | 110.9° |
| N3 | C21 | C20 | 112.6° | 109.4° |
| N3 | C21 | H21 | 108.7° | 109.4° |
| N3 | C21 | H22 | 108.7° | 109.5° |
| N3 | C18 | C19 | 112.6° | 109.4° |
| N3 | C18 | H14 | 108.7° | 109.5° |
| N3 | C18 | H15 | 108.7° | 109.5° |
| O1 | C2 | C1 | 109.7° | 109.4° |
| O1 | C2 | H4 | 109.4° | 109.4° |
| O1 | C2 | H5 | 109.4° | 109.5° |
| C21 | C20 | N4 | 111.8° | 109.4° |
| C21 | C20 | H19 | 108.9° | 109.5° |
| C21 | C20 | H20 | 108.9° | 109.5° |
| C20 | C21 | H21 | 108.7° | 109.5° |
| C20 | C21 | H22 | 108.7° | 109.5° |
| C18 | C19 | N4 | 112.2° | 109.4° |
| C19 | C18 | H14 | 108.7° | 109.5° |
| C19 | C18 | H15 | 108.7° | 109.4° |
| C18 | C19 | H16 | 108.8° | 109.5° |
| C18 | C19 | H17 | 108.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.5° |
| C1 | C2 | H5 | 109.4° | 109.5° |
| C20 | N4 | C19 | 107.8° | 110.9° |
| C20 | N4 | H18 | 109.9° | 111.0° |
| N4 | C20 | H19 | 108.9° | 109.5° |
| N4 | C20 | H20 | 108.9° | 109.5° |
| N4 | C19 | H16 | 108.8° | 109.5° |
| N4 | C19 | H17 | 108.8° | 109.5° |
| C19 | N4 | H18 | 109.9° | 111.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.4° |
| H14 | C18 | H15 | 109.4° | 109.6° |
| H16 | C19 | H17 | 109.4° | 109.5° |
| H19 | C20 | H20 | 109.5° | 109.5° |
| H21 | C21 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C12 | C13 | C11 | 179.5° | 180.0° |
| F1 | C12 | C13 | C14 | 178.8° | 180.0° |
| F1 | C12 | C11 | C10 | 179.3° | 180.0° |
| F1 | C12 | C11 | H9 | 0.7° | 0.0° |
| F1 | C12 | C13 | H10 | 1.2° | 0.1° |
| C12 | C13 | C14 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.0° |
| C13 | C12 | C11 | H9 | 179.8° | 180.0° |
| C12 | C13 | C14 | H11 | 179.3° | 179.9° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.1° | 0.0° |
| C12 | C11 | C10 | C9 | 178.8° | 180.0° |
| C11 | C12 | C13 | H10 | 179.3° | 180.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.5° | 0.0° |
| C13 | C14 | C15 | N2 | 179.2° | 180.0° |
| C11 | C10 | C15 | C14 | 0.0° | 0.0° |
| C11 | C10 | C15 | C9 | 178.8° | 180.0° |
| C11 | C10 | C15 | N2 | 179.6° | 180.0° |
| C11 | C10 | C9 | O2 | 1.6° | 0.0° |
| C11 | C10 | C9 | N1 | 178.8° | 180.0° |
| C14 | C15 | C10 | N2 | 179.6° | 180.0° |
| C14 | C15 | C10 | C9 | 178.7° | 180.0° |
| C14 | C15 | N2 | C16 | 179.6° | 180.0° |
| C15 | C14 | C13 | H10 | 179.2° | 180.0° |
| C15 | C10 | C9 | O2 | 179.7° | 180.0° |
| C15 | C10 | C9 | N1 | 2.5° | 0.0° |
| C10 | C15 | N2 | C16 | 0.0° | 0.1° |
| C15 | C10 | C11 | H9 | 179.9° | 180.0° |
| C10 | C15 | C14 | H11 | 179.5° | 179.9° |
| C9 | C10 | C15 | N2 | 1.7° | 0.0° |
| C10 | C9 | O2 | N1 | 177.0° | 180.0° |
| C10 | C9 | N1 | C16 | 2.0° | 0.0° |
| C10 | C9 | N1 | C8 | 179.0° | 179.8° |
| C9 | C10 | C11 | H9 | 1.2° | 0.0° |
| C15 | N2 | C16 | N1 | 0.6° | 0.1° |
| C15 | N2 | C16 | C17 | 179.8° | 179.7° |
| N2 | C15 | C14 | H11 | 0.8° | 0.0° |
| O2 | C9 | N1 | C16 | 179.3° | 180.0° |
| O2 | C9 | N1 | C8 | 1.6° | 0.3° |
| C9 | N1 | C8 | C7 | 107.0° | 89.7° |
| C9 | N1 | C16 | N2 | 0.4° | 0.0° |
| C9 | N1 | C16 | C8 | 179.0° | 179.7° |
| C9 | N1 | C16 | C17 | 178.7° | 179.8° |
| C9 | N1 | C8 | C3 | 74.9° | 89.7° |
| C6 | C7 | C8 | H8 | 180.0° | 179.8° |
| C6 | C7 | C8 | N1 | 178.9° | 180.0° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 3.0° | 0.5° |
| C7 | C6 | C5 | CL1 | 179.1° | 180.0° |
| C7 | C6 | C5 | C4 | 0.3° | 0.1° |
| C7 | C8 | N1 | C16 | 73.9° | 90.0° |
| C7 | C8 | N1 | C3 | 178.1° | 179.5° |
| C8 | C7 | C6 | C5 | 2.3° | 0.3° |
| C7 | C8 | C3 | C4 | 1.1° | 0.6° |
| C7 | C8 | C3 | O1 | 179.8° | 179.8° |
| C8 | C7 | C6 | H7 | 177.7° | 179.7° |
| N2 | C16 | N1 | C17 | 179.1° | 179.8° |
| N2 | C16 | N1 | C8 | 179.4° | 179.8° |
| N2 | C16 | C17 | N3 | 121.4° | 0.2° |
| N2 | C16 | C17 | H12 | 1.2° | 119.8° |
| N2 | C16 | C17 | H13 | 118.4° | 120.3° |
| C16 | N1 | C8 | C3 | 104.2° | 90.5° |
| N1 | C16 | C17 | N3 | 57.8° | 180.0° |
| N1 | C16 | C17 | H12 | 178.0° | 60.0° |
| N1 | C16 | C17 | H13 | 62.4° | 59.9° |
| C8 | N1 | C16 | C17 | 0.3° | 0.0° |
| N1 | C8 | C3 | C4 | 179.2° | 180.0° |
| N1 | C8 | C3 | O1 | 1.7° | 0.3° |
| N1 | C8 | C7 | H8 | 1.1° | 0.2° |
| C16 | C17 | N3 | H12 | 120.2° | 120.0° |
| C16 | C17 | N3 | H13 | 120.2° | 120.1° |
| C16 | C17 | N3 | C21 | 177.8° | 170.0° |
| C16 | C17 | N3 | C18 | 56.5° | 66.1° |
| C16 | C17 | H12 | H13 | 119.4° | 120.0° |
| C6 | C5 | CL1 | C4 | 178.9° | 179.9° |
| C6 | C5 | C4 | C3 | 2.2° | 0.1° |
| C6 | C5 | C4 | H6 | 177.8° | 180.0° |
| C5 | C6 | C7 | H8 | 177.7° | 179.9° |
| C8 | C3 | C4 | C5 | 1.5° | 0.4° |
| C8 | C3 | C4 | O1 | 179.0° | 179.7° |
| C8 | C3 | O1 | C2 | 179.8° | 179.7° |
| C8 | C3 | C4 | H6 | 178.5° | 179.8° |
| C3 | C8 | C7 | H8 | 177.0° | 179.7° |
| C17 | N3 | C21 | C18 | 121.4° | 123.9° |
| C17 | N3 | C21 | C20 | 174.7° | 176.8° |
| C17 | N3 | C18 | C19 | 175.6° | 176.8° |
| N3 | C17 | H12 | H13 | 119.4° | 120.0° |
| C17 | N3 | C18 | H14 | 64.0° | 56.8° |
| C17 | N3 | C18 | H15 | 55.1° | 63.3° |
| C17 | N3 | C21 | H21 | 54.2° | 63.3° |
| C17 | N3 | C21 | H22 | 64.8° | 56.8° |
| CL1 | C5 | C4 | C3 | 178.9° | 180.0° |
| CL1 | C5 | C4 | H6 | 1.1° | 0.1° |
| CL1 | C5 | C6 | H7 | 0.9° | 0.0° |
| C5 | C4 | C3 | H6 | 180.0° | 179.8° |
| C5 | C4 | C3 | O1 | 177.6° | 180.0° |
| C4 | C5 | C6 | H7 | 179.7° | 179.9° |
| C4 | C3 | O1 | C2 | 1.2° | 0.0° |
| C3 | O1 | C2 | C1 | 178.1° | 180.0° |
| C3 | O1 | C2 | H4 | 58.0° | 60.0° |
| C3 | O1 | C2 | H5 | 61.9° | 60.0° |
| O1 | C3 | C4 | H6 | 2.4° | 0.1° |
| N3 | C21 | C20 | H21 | 120.5° | 119.9° |
| N3 | C21 | C20 | H22 | 120.5° | 119.9° |
| C21 | N3 | C18 | C19 | 53.1° | 59.3° |
| N3 | C21 | C20 | N4 | 57.3° | 58.4° |
| C21 | N3 | C17 | H12 | 57.6° | 70.0° |
| C21 | N3 | C17 | H13 | 62.0° | 49.9° |
| C21 | N3 | C18 | H14 | 173.6° | 179.2° |
| C21 | N3 | C18 | H15 | 67.4° | 60.6° |
| N3 | C21 | C20 | H19 | 177.6° | 61.6° |
| N3 | C21 | C20 | H20 | 63.1° | 178.4° |
| N3 | C21 | H21 | H22 | 118.5° | 120.0° |
| C18 | N3 | C21 | C20 | 53.3° | 59.3° |
| N3 | C18 | C19 | H14 | 120.5° | 119.9° |
| N3 | C18 | C19 | H15 | 120.5° | 120.0° |
| N3 | C18 | C19 | N4 | 57.1° | 58.4° |
| C18 | N3 | C17 | H12 | 63.7° | 53.8° |
| C18 | N3 | C17 | H13 | 176.7° | 173.8° |
| N3 | C18 | H14 | H15 | 118.5° | 120.1° |
| N3 | C18 | C19 | H16 | 63.4° | 61.6° |
| N3 | C18 | C19 | H17 | 177.5° | 178.4° |
| C18 | N3 | C21 | H21 | 67.2° | 60.7° |
| C18 | N3 | C21 | H22 | 173.7° | 179.3° |
| O1 | C2 | C1 | H4 | 120.0° | 120.0° |
| O1 | C2 | C1 | H5 | 120.0° | 120.0° |
| O1 | C2 | C1 | H1 | 180.0° | 60.0° |
| O1 | C2 | C1 | H2 | 60.0° | 180.0° |
| O1 | C2 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | H4 | H5 | 119.8° | 120.0° |
| C21 | C20 | N4 | H19 | 120.3° | 120.0° |
| C21 | C20 | N4 | H20 | 120.4° | 119.9° |
| C21 | C20 | N4 | C19 | 57.0° | 59.3° |
| C21 | C20 | N4 | H18 | 62.7° | 64.5° |
| C21 | C20 | H19 | H20 | 118.9° | 120.0° |
| C20 | C21 | H21 | H22 | 118.6° | 120.1° |
| C18 | C19 | N4 | C20 | 57.1° | 59.3° |
| C18 | C19 | N4 | H16 | 120.4° | 119.9° |
| C18 | C19 | N4 | H17 | 120.4° | 120.0° |
| C19 | C18 | H14 | H15 | 118.5° | 120.0° |
| C18 | C19 | H16 | H17 | 118.8° | 120.0° |
| C18 | C19 | N4 | H18 | 62.7° | 64.5° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.9° | 120.0° |
| C20 | N4 | C19 | H18 | 119.8° | 123.8° |
| C20 | N4 | C19 | H16 | 63.4° | 60.6° |
| C20 | N4 | C19 | H17 | 177.5° | 179.3° |
| N4 | C20 | H19 | H20 | 119.0° | 120.0° |
| N4 | C20 | C21 | H21 | 63.2° | 61.5° |
| N4 | C20 | C21 | H22 | 177.7° | 178.4° |
| N4 | C19 | C18 | H14 | 177.6° | 178.3° |
| N4 | C19 | C18 | H15 | 63.4° | 61.6° |
| N4 | C19 | H16 | H17 | 118.8° | 120.1° |
| C19 | N4 | C20 | H19 | 177.4° | 60.7° |
| C19 | N4 | C20 | H20 | 63.3° | 179.3° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.0° | 180.0° |
| H1 | C1 | C2 | H5 | 59.9° | 60.0° |
| H2 | C1 | C2 | H4 | 179.9° | 60.0° |
| H2 | C1 | C2 | H5 | 60.0° | 60.0° |
| H3 | C1 | C2 | H4 | 60.0° | 59.9° |
| H3 | C1 | C2 | H5 | 180.0° | 180.0° |
| H7 | C6 | C7 | H8 | 2.3° | 0.1° |
| H10 | C13 | C14 | H11 | 0.8° | 0.0° |
| H14 | C18 | C19 | H16 | 57.1° | 58.4° |
| H14 | C18 | C19 | H17 | 62.0° | 61.7° |
| H15 | C18 | C19 | H16 | 176.2° | 178.5° |
| H15 | C18 | C19 | H17 | 57.0° | 58.4° |
| H16 | C19 | N4 | H18 | 176.9° | 175.5° |
| H17 | C19 | N4 | H18 | 57.7° | 55.5° |
| H18 | N4 | C20 | H19 | 57.6° | 175.5° |
| H18 | N4 | C20 | H20 | 176.9° | 55.5° |
| H19 | C20 | C21 | H21 | 57.1° | 178.5° |
| H19 | C20 | C21 | H22 | 61.9° | 58.3° |
| H20 | C20 | C21 | H21 | 176.4° | 58.4° |
| H20 | C20 | C21 | H22 | 57.3° | 61.7° |
