A1BYX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C16 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C16 | sing | 1.34Å | 1.38Å | |
| N1 | C15 | sing | 1.34Å | 1.38Å | |
| CL | C10 | sing | 1.74Å | 1.73Å | |
| O1 | C15 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.48Å | 1.49Å | |
| C16 | C12 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C5 | O3 | sing | 1.36Å | 43.78Å | |
| O3 | C2 | sing | 1.43Å | 0.00Å | |
| C2 | C3 | sing | 1.51Å | 0.00Å | |
| C3 | C4 | sing | 1.40Å | 0.00Å | Aromatic |
| C4 | C22 | doub | 1.35Å | 0.00Å | Aromatic |
| C22 | N2 | sing | 1.35Å | 0.00Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 0.00Å | Aromatic |
| N3 | C3 | doub | 1.31Å | 0.00Å | Aromatic |
| N2 | C1 | sing | 1.46Å | 0.00Å | |
| C2 | H1 | sing | 1.09Å | 0.00Å | |
| C2 | H2 | sing | 1.09Å | 0.00Å | |
| C4 | H3 | sing | 1.08Å | 0.00Å | |
| C22 | H4 | sing | 1.08Å | 0.00Å | |
| C1 | H5 | sing | 1.09Å | 0.00Å | |
| C1 | H6 | sing | 1.09Å | 0.00Å | |
| C1 | H20 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C5 | C6 | 120.2° | 120.2° |
| C5 | C21 | C20 | 119.6° | 120.0° |
| C5 | C21 | H19 | 120.2° | 120.0° |
| C21 | C5 | O3 | 117.1° | 119.9° |
| C5 | C6 | C7 | 119.7° | 120.1° |
| C5 | C6 | H7 | 120.2° | 120.0° |
| C6 | C5 | O3 | 7.3° | 119.9° |
| C21 | C20 | C8 | 121.1° | 120.0° |
| C21 | C20 | H18 | 119.4° | 120.0° |
| C20 | C21 | H19 | 120.2° | 120.0° |
| C6 | C7 | C8 | 121.1° | 120.0° |
| C6 | C7 | H8 | 119.5° | 120.1° |
| C7 | C6 | H7 | 120.2° | 119.9° |
| C20 | C8 | C7 | 118.2° | 119.8° |
| C20 | C8 | C9 | 121.0° | 120.1° |
| C8 | C20 | H18 | 119.4° | 120.0° |
| O2 | C16 | N1 | 120.8° | 119.3° |
| O2 | C16 | C12 | 122.2° | 119.4° |
| C7 | C8 | C9 | 120.6° | 120.1° |
| C8 | C7 | H8 | 119.4° | 120.0° |
| C16 | N1 | C15 | 127.3° | 122.6° |
| N1 | C16 | C12 | 117.0° | 121.3° |
| C16 | N1 | H14 | 116.4° | 118.7° |
| N1 | C15 | O1 | 120.4° | 119.4° |
| N1 | C15 | C14 | 116.9° | 121.3° |
| C15 | N1 | H14 | 116.3° | 118.7° |
| CL | C10 | C9 | 118.9° | 120.1° |
| CL | C10 | C11 | 119.3° | 120.0° |
| O1 | C15 | C14 | 122.7° | 119.4° |
| C8 | C9 | C10 | 123.0° | 120.1° |
| C8 | C9 | C19 | 118.1° | 120.1° |
| C16 | C12 | C11 | 110.4° | 109.5° |
| C16 | C12 | C13 | 112.2° | 109.2° |
| C16 | C12 | H9 | 107.1° | 109.5° |
| C15 | C14 | C13 | 111.9° | 109.2° |
| C15 | C14 | H13 | 108.8° | 109.5° |
| C15 | C14 | H12 | 108.8° | 109.6° |
| C9 | C10 | C11 | 121.7° | 119.9° |
| C10 | C9 | C19 | 118.9° | 119.7° |
| C10 | C11 | C12 | 122.2° | 120.0° |
| C10 | C11 | C17 | 117.7° | 120.1° |
| C9 | C19 | C18 | 119.8° | 119.9° |
| C9 | C19 | H17 | 120.1° | 120.0° |
| C11 | C12 | C13 | 112.7° | 109.5° |
| C12 | C11 | C17 | 120.0° | 120.0° |
| C11 | C12 | H9 | 107.1° | 109.6° |
| C12 | C13 | C14 | 110.3° | 108.7° |
| C12 | C13 | H10 | 109.3° | 109.6° |
| C12 | C13 | H11 | 109.3° | 109.6° |
| C13 | C12 | H9 | 106.9° | 109.5° |
| C11 | C17 | C18 | 120.8° | 120.3° |
| C11 | C17 | H15 | 119.6° | 119.9° |
| C14 | C13 | H10 | 109.3° | 109.6° |
| C14 | C13 | H11 | 109.3° | 109.6° |
| C13 | C14 | H13 | 108.8° | 109.5° |
| C13 | C14 | H12 | 108.9° | 109.5° |
| C19 | C18 | C17 | 120.9° | 120.2° |
| C19 | C18 | H16 | 119.5° | 119.9° |
| C18 | C19 | H17 | 120.1° | 120.1° |
| C17 | C18 | H16 | 119.5° | 119.9° |
| C18 | C17 | H15 | 119.6° | 119.9° |
| H10 | C13 | H11 | 109.4° | 109.6° |
| H13 | C14 | H12 | 109.5° | 109.5° |
| C5 | O3 | C2 | 90.0° | 117.0° |
| O3 | C2 | C3 | 90.0° | 109.4° |
| O3 | C2 | H1 | 90.0° | 109.5° |
| O3 | C2 | H2 | 90.0° | 109.5° |
| C2 | C3 | C4 | 90.0° | 125.9° |
| C2 | C3 | N3 | 90.0° | 125.9° |
| C3 | C2 | H1 | 90.0° | 109.5° |
| C3 | C2 | H2 | 90.0° | 109.5° |
| C3 | C4 | C22 | 90.0° | 107.9° |
| C4 | C3 | N3 | 90.0° | 108.2° |
| C3 | C4 | H3 | 90.0° | 126.0° |
| C4 | C22 | N2 | 90.0° | 107.7° |
| C22 | C4 | H3 | 90.0° | 126.0° |
| C4 | C22 | H4 | 90.0° | 126.1° |
| C22 | N2 | N3 | 90.0° | 107.9° |
| C22 | N2 | C1 | 90.0° | 126.0° |
| N2 | C22 | H4 | 90.0° | 126.2° |
| N2 | N3 | C3 | 90.0° | 108.2° |
| N3 | N2 | C1 | 90.0° | 126.0° |
| N2 | C1 | H5 | 90.0° | 109.5° |
| N2 | C1 | H6 | 90.0° | 109.5° |
| N2 | C1 | H20 | 90.0° | 109.5° |
| H1 | C2 | H2 | 90.0° | 109.4° |
| H5 | C1 | H6 | 90.0° | 109.5° |
| H5 | C1 | H20 | 90.0° | 109.4° |
| H6 | C1 | H20 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C5 | C6 | O3 | 66.9° | 179.2° |
| C5 | C21 | C20 | H19 | 180.0° | 179.5° |
| C21 | C5 | C6 | C7 | 1.0° | 0.6° |
| C5 | C21 | C20 | C8 | 0.4° | 0.5° |
| C5 | C21 | C20 | H18 | 179.6° | 179.5° |
| C21 | C5 | C6 | H7 | 179.0° | 179.4° |
| C21 | C5 | O3 | C2 | 90.0° | 180.0° |
| C6 | C5 | C21 | C20 | 1.7° | 0.8° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.0° |
| C5 | C6 | C7 | H8 | 179.0° | 179.7° |
| C6 | C5 | C21 | H19 | 178.3° | 179.7° |
| C6 | C5 | O3 | C2 | 90.0° | 0.8° |
| C21 | C20 | C8 | H18 | 180.0° | 180.0° |
| C21 | C20 | C8 | C7 | 1.6° | 0.0° |
| C21 | C20 | C8 | C9 | 173.2° | 180.0° |
| C20 | C21 | C5 | O3 | 5.9° | 180.0° |
| C6 | C7 | C8 | C20 | 2.2° | 0.3° |
| C6 | C7 | C8 | H8 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 172.6° | 179.8° |
| C7 | C6 | C5 | O3 | 65.9° | 179.7° |
| C20 | C8 | C7 | C9 | 174.8° | 180.0° |
| C20 | C8 | C9 | C10 | 130.2° | 50.3° |
| C20 | C8 | C9 | C19 | 48.8° | 130.1° |
| C20 | C8 | C7 | H8 | 177.8° | 180.0° |
| C8 | C20 | C21 | H19 | 179.6° | 180.0° |
| O2 | C16 | N1 | C12 | 179.4° | 179.9° |
| O2 | C16 | N1 | C15 | 178.2° | 179.3° |
| O2 | C16 | C12 | C11 | 29.6° | 31.0° |
| O2 | C16 | C12 | C13 | 156.3° | 150.9° |
| O2 | C16 | C12 | H9 | 86.7° | 89.2° |
| O2 | C16 | N1 | H14 | 1.8° | 0.6° |
| C7 | C8 | C9 | C10 | 44.5° | 129.7° |
| C7 | C8 | C9 | C19 | 136.6° | 50.0° |
| C7 | C8 | C20 | H18 | 178.5° | 180.0° |
| C8 | C7 | C6 | H7 | 179.0° | 180.0° |
| C16 | N1 | C15 | H14 | 180.0° | 179.9° |
| C16 | N1 | C15 | O1 | 178.2° | 179.3° |
| C16 | N1 | C15 | C14 | 1.5° | 0.6° |
| N1 | C16 | C12 | C11 | 149.8° | 148.9° |
| N1 | C16 | C12 | C13 | 23.0° | 29.1° |
| N1 | C16 | C12 | H9 | 94.0° | 90.9° |
| N1 | C15 | O1 | C14 | 179.7° | 180.0° |
| C15 | N1 | C16 | C12 | 2.4° | 0.6° |
| N1 | C15 | C14 | C13 | 30.7° | 29.0° |
| N1 | C15 | C14 | H13 | 151.0° | 90.8° |
| N1 | C15 | C14 | H12 | 89.7° | 149.0° |
| CL | C10 | C9 | C8 | 5.2° | 0.3° |
| CL | C10 | C9 | C11 | 178.4° | 180.0° |
| CL | C10 | C9 | C19 | 175.9° | 180.0° |
| CL | C10 | C11 | C12 | 8.4° | 0.0° |
| CL | C10 | C11 | C17 | 175.1° | 180.0° |
| O1 | C15 | C14 | C13 | 149.1° | 150.9° |
| O1 | C15 | C14 | H13 | 28.7° | 89.2° |
| O1 | C15 | C14 | H12 | 90.5° | 31.0° |
| O1 | C15 | N1 | H14 | 1.7° | 0.5° |
| C8 | C9 | C10 | C19 | 178.9° | 179.7° |
| C8 | C9 | C10 | C11 | 176.4° | 179.7° |
| C8 | C9 | C19 | C18 | 179.4° | 179.7° |
| C9 | C8 | C7 | H8 | 7.4° | 0.0° |
| C9 | C8 | C20 | H18 | 6.8° | 0.0° |
| C8 | C9 | C19 | H17 | 0.6° | 0.4° |
| C16 | C12 | C11 | C10 | 49.5° | 120.0° |
| C16 | C12 | C11 | C13 | 126.4° | 119.7° |
| C16 | C12 | C11 | H9 | 116.2° | 120.2° |
| C16 | C12 | C13 | H9 | 117.1° | 119.9° |
| C16 | C12 | C11 | C17 | 126.9° | 60.0° |
| C16 | C12 | C13 | C14 | 50.7° | 55.5° |
| C16 | C12 | C13 | H10 | 170.8° | 175.3° |
| C16 | C12 | C13 | H11 | 69.5° | 64.3° |
| C12 | C16 | N1 | H14 | 177.6° | 179.5° |
| C15 | C14 | C13 | C12 | 54.7° | 55.5° |
| C15 | C14 | C13 | H13 | 120.3° | 119.9° |
| C15 | C14 | C13 | H12 | 120.4° | 120.0° |
| C15 | C14 | C13 | H10 | 174.8° | 175.3° |
| C15 | C14 | C13 | H11 | 65.4° | 64.3° |
| C15 | C14 | H13 | H12 | 118.9° | 120.2° |
| C14 | C15 | N1 | H14 | 178.5° | 179.5° |
| C9 | C10 | C11 | C12 | 173.2° | 180.0° |
| C9 | C10 | C11 | C17 | 3.3° | 0.0° |
| C10 | C9 | C19 | C18 | 0.5° | 0.0° |
| C10 | C9 | C19 | H17 | 179.5° | 180.0° |
| C11 | C10 | C9 | C19 | 2.6° | 0.1° |
| C10 | C11 | C12 | C17 | 176.4° | 180.0° |
| C10 | C11 | C12 | C13 | 76.9° | 120.4° |
| C10 | C11 | C17 | C18 | 1.1° | 0.0° |
| C10 | C11 | C12 | H9 | 165.7° | 0.2° |
| C10 | C11 | C17 | H15 | 178.9° | 179.9° |
| C9 | C19 | C18 | H17 | 180.0° | 179.9° |
| C9 | C19 | C18 | C17 | 2.6° | 0.0° |
| C9 | C19 | C18 | H16 | 177.4° | 179.9° |
| C11 | C12 | C13 | H9 | 117.4° | 120.2° |
| C11 | C12 | C13 | C14 | 176.2° | 175.4° |
| C12 | C11 | C17 | C18 | 175.5° | 179.9° |
| C11 | C12 | C13 | H10 | 63.7° | 64.8° |
| C11 | C12 | C13 | H11 | 56.0° | 55.6° |
| C12 | C11 | C17 | H15 | 4.5° | 0.0° |
| C13 | C12 | C11 | C17 | 106.6° | 59.7° |
| C12 | C13 | C14 | H10 | 120.1° | 119.8° |
| C12 | C13 | C14 | H11 | 120.1° | 119.8° |
| C12 | C13 | H10 | H11 | 119.6° | 120.4° |
| C12 | C13 | C14 | H13 | 175.0° | 64.4° |
| C12 | C13 | C14 | H12 | 65.7° | 175.5° |
| C11 | C17 | C18 | C19 | 1.8° | 0.1° |
| C11 | C17 | C18 | H15 | 180.0° | 179.9° |
| C11 | C17 | C18 | H16 | 178.2° | 180.0° |
| C17 | C11 | C12 | H9 | 10.7° | 179.8° |
| C14 | C13 | H10 | H11 | 119.6° | 120.4° |
| C14 | C13 | C12 | H9 | 66.4° | 64.4° |
| C13 | C14 | H13 | H12 | 118.9° | 120.1° |
| C19 | C18 | C17 | H16 | 180.0° | 179.9° |
| C19 | C18 | C17 | H15 | 178.2° | 180.0° |
| C17 | C18 | C19 | H17 | 177.4° | 179.9° |
| H8 | C7 | C6 | H7 | 1.0° | 0.3° |
| H10 | C13 | C12 | H9 | 53.7° | 55.4° |
| H10 | C13 | C14 | H13 | 64.9° | 55.4° |
| H10 | C13 | C14 | H12 | 54.5° | 64.8° |
| H11 | C13 | C12 | H9 | 173.4° | 175.8° |
| H11 | C13 | C14 | H13 | 54.9° | 175.8° |
| H11 | C13 | C14 | H12 | 174.2° | 55.6° |
| H18 | C20 | C21 | H19 | 0.4° | 0.0° |
| H19 | C21 | C5 | O3 | 174.1° | 0.5° |
| H16 | C18 | C19 | H17 | 2.6° | 0.0° |
| H16 | C18 | C17 | H15 | 1.8° | 0.1° |
| H7 | C6 | C5 | O3 | 114.1° | 0.3° |
| C5 | O3 | C2 | C3 | 90.0° | 180.0° |
| C5 | O3 | C2 | H1 | 90.0° | 60.0° |
| C5 | O3 | C2 | H2 | 90.0° | 59.9° |
| O3 | C2 | C3 | H1 | 90.0° | 120.0° |
| O3 | C2 | C3 | H2 | 90.0° | 120.0° |
| O3 | C2 | C3 | C4 | 90.0° | 0.1° |
| O3 | C2 | C3 | N3 | 90.0° | 179.7° |
| O3 | C2 | H1 | H2 | 90.0° | 120.0° |
| C2 | C3 | C4 | N3 | 90.0° | 179.8° |
| C2 | C3 | C4 | C22 | 90.0° | 180.0° |
| C2 | C3 | N3 | N2 | 90.0° | 179.8° |
| C3 | C2 | H1 | H2 | 90.0° | 120.1° |
| C2 | C3 | C4 | H3 | 90.0° | 0.1° |
| C3 | C4 | C22 | H3 | 90.0° | 180.0° |
| C3 | C4 | C22 | N2 | 90.0° | 0.0° |
| C4 | C3 | N3 | N2 | 90.0° | 0.4° |
| C4 | C3 | C2 | H1 | 90.0° | 120.1° |
| C4 | C3 | C2 | H2 | 90.0° | 119.9° |
| C3 | C4 | C22 | H4 | 90.0° | 180.0° |
| C4 | C22 | N2 | H4 | 90.0° | 180.0° |
| C4 | C22 | N2 | N3 | 90.0° | 0.3° |
| C22 | C4 | C3 | N3 | 90.0° | 0.2° |
| C4 | C22 | N2 | C1 | 90.0° | 180.0° |
| C22 | N2 | N3 | C1 | 90.0° | 179.7° |
| C22 | N2 | N3 | C3 | 90.0° | 0.4° |
| N2 | C22 | C4 | H3 | 90.0° | 180.0° |
| C22 | N2 | C1 | H5 | 90.0° | 90.0° |
| C22 | N2 | C1 | H6 | 90.0° | 150.0° |
| C22 | N2 | C1 | H20 | 90.0° | 30.0° |
| N3 | N2 | C22 | H4 | 90.0° | 179.8° |
| N3 | N2 | C1 | H5 | 90.0° | 89.7° |
| N3 | N2 | C1 | H6 | 90.0° | 30.3° |
| N3 | N2 | C1 | H20 | 90.0° | 150.3° |
| C3 | N3 | N2 | C1 | 90.0° | 179.9° |
| N3 | C3 | C2 | H1 | 90.0° | 59.7° |
| N3 | C3 | C2 | H2 | 90.0° | 60.3° |
| N3 | C3 | C4 | H3 | 90.0° | 179.7° |
| C1 | N2 | C22 | H4 | 90.0° | 0.0° |
| N2 | C1 | H5 | H6 | 90.0° | 120.0° |
| N2 | C1 | H5 | H20 | 90.0° | 120.0° |
| N2 | C1 | H6 | H20 | 90.0° | 120.0° |
| H3 | C4 | C22 | H4 | 90.0° | 0.0° |
| H5 | C1 | H6 | H20 | 90.0° | 119.9° |
