A1BY7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.44Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.46Å | |
| C1 | N2 | sing | 1.47Å | 1.55Å | |
| O3 | C12 | sing | 1.36Å | 1.40Å | |
| O1 | C6 | doub | 1.22Å | 1.18Å | |
| C3 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N3 | C19 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | C14 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | C5 | sing | 1.47Å | 1.44Å | |
| N1 | C10 | sing | 1.47Å | 1.20Å | |
| C6 | N2 | sing | 1.35Å | 1.45Å | |
| C6 | O2 | sing | 1.35Å | 1.39Å | |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C14 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.42Å | 1.36Å | Aromatic |
| O2 | C7 | sing | 1.45Å | 1.40Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | doub | 1.37Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.43Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.79Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| N2 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C4 | 111.5° | 109.3° |
| C2 | C1 | C3 | 111.8° | 109.2° |
| C2 | C1 | N2 | 107.8° | 109.5° |
| C1 | C2 | H2 | 109.0° | 109.5° |
| C1 | C2 | H3 | 108.9° | 109.5° |
| C2 | C1 | H17 | 110.3° | 109.5° |
| C2 | C4 | N1 | 112.1° | 109.5° |
| C4 | C2 | H2 | 109.0° | 109.5° |
| C4 | C2 | H3 | 109.0° | 109.5° |
| C2 | C4 | H4 | 108.8° | 109.4° |
| C2 | C4 | H5 | 108.8° | 109.4° |
| C3 | C1 | N2 | 107.9° | 109.5° |
| C1 | C3 | C5 | 109.9° | 109.3° |
| C3 | C1 | H17 | 110.0° | 109.5° |
| C1 | C3 | H20 | 109.4° | 109.5° |
| C1 | C3 | H21 | 109.4° | 109.5° |
| C1 | N2 | C6 | 119.4° | 120.0° |
| N2 | C1 | H17 | 108.9° | 109.6° |
| C1 | N2 | H25 | 120.3° | 120.0° |
| O3 | C12 | C14 | 119.6° | 120.2° |
| O3 | C12 | C11 | 120.6° | 120.2° |
| C12 | O3 | H1 | 109.5° | 114.1° |
| O1 | C6 | N2 | 119.8° | 120.0° |
| O1 | C6 | O2 | 120.1° | 120.0° |
| C3 | C5 | N1 | 111.6° | 109.5° |
| C5 | C3 | H20 | 109.4° | 109.5° |
| C5 | C3 | H21 | 109.4° | 109.5° |
| C3 | C5 | H22 | 108.9° | 109.4° |
| C3 | C5 | H23 | 108.9° | 109.5° |
| C4 | N1 | C5 | 112.9° | 111.2° |
| C4 | N1 | C10 | 109.2° | 111.0° |
| N1 | C4 | H4 | 108.8° | 109.5° |
| N1 | C4 | H5 | 108.8° | 109.5° |
| C19 | N3 | C14 | 122.5° | 121.3° |
| N3 | C19 | C18 | 120.9° | 121.8° |
| N3 | C19 | H19 | 119.5° | 119.1° |
| N3 | C14 | C12 | 120.4° | 121.1° |
| N3 | C14 | C16 | 119.5° | 119.8° |
| C5 | N1 | C10 | 111.0° | 111.0° |
| N1 | C5 | H22 | 108.9° | 109.5° |
| N1 | C5 | H23 | 108.9° | 109.5° |
| N1 | C10 | C11 | 110.9° | 109.4° |
| N1 | C10 | H7 | 109.1° | 109.5° |
| N1 | C10 | H8 | 109.1° | 109.5° |
| N2 | C6 | O2 | 120.1° | 120.0° |
| C6 | N2 | H25 | 120.3° | 120.0° |
| C6 | O2 | C7 | 113.2° | 117.0° |
| C19 | C18 | C17 | 119.0° | 119.9° |
| C19 | C18 | H18 | 120.5° | 120.0° |
| C18 | C19 | H19 | 119.6° | 119.1° |
| C14 | C12 | C11 | 119.8° | 119.7° |
| C12 | C14 | C16 | 120.2° | 119.1° |
| C12 | C11 | C10 | 120.5° | 119.5° |
| C12 | C11 | C13 | 119.9° | 121.0° |
| C8 | C7 | O2 | 107.9° | 109.5° |
| C8 | C7 | C9 | 113.0° | 109.5° |
| C8 | C7 | H6 | 108.8° | 109.5° |
| C7 | C8 | H12 | 109.5° | 109.5° |
| C7 | C8 | H13 | 109.5° | 109.5° |
| C7 | C8 | H14 | 109.5° | 109.5° |
| C14 | C16 | C17 | 120.2° | 119.0° |
| C14 | C16 | C15 | 120.1° | 119.6° |
| O2 | C7 | C9 | 107.9° | 109.5° |
| O2 | C7 | H6 | 110.5° | 109.4° |
| C10 | C11 | C13 | 119.6° | 119.5° |
| C11 | C10 | H7 | 109.1° | 109.5° |
| C11 | C10 | H8 | 109.1° | 109.5° |
| C11 | C13 | C15 | 120.2° | 121.0° |
| C11 | C13 | H15 | 119.9° | 119.5° |
| C9 | C7 | H6 | 108.7° | 109.5° |
| C7 | C9 | H9 | 109.5° | 109.5° |
| C7 | C9 | H10 | 109.5° | 109.5° |
| C7 | C9 | H11 | 109.5° | 109.5° |
| C18 | C17 | C16 | 118.0° | 118.2° |
| C18 | C17 | H16 | 121.0° | 120.9° |
| C17 | C18 | H18 | 120.5° | 120.1° |
| C17 | C16 | C15 | 119.7° | 121.4° |
| C16 | C17 | H16 | 121.0° | 120.9° |
| C16 | C15 | C13 | 119.7° | 119.7° |
| C16 | C15 | CL1 | 120.4° | 120.1° |
| C13 | C15 | CL1 | 119.9° | 120.2° |
| C15 | C13 | H15 | 119.9° | 119.5° |
| H2 | C2 | H3 | 109.5° | 109.6° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H11 | 109.4° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.4° |
| H12 | C8 | H13 | 109.4° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H20 | C3 | H21 | 109.5° | 109.5° |
| H22 | C5 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C4 | H2 | 120.3° | 119.9° |
| C1 | C2 | C4 | H3 | 120.3° | 120.0° |
| C2 | C1 | C3 | N2 | 118.4° | 119.9° |
| C2 | C1 | C3 | H17 | 123.0° | 119.9° |
| C2 | C1 | N2 | H17 | 119.7° | 120.2° |
| C2 | C1 | C3 | C5 | 57.8° | 57.7° |
| C1 | C2 | C4 | N1 | 51.2° | 59.2° |
| C2 | C1 | N2 | C6 | 66.1° | 155.0° |
| C1 | C2 | H2 | H3 | 119.0° | 120.1° |
| C1 | C2 | C4 | H4 | 69.2° | 60.8° |
| C1 | C2 | C4 | H5 | 171.6° | 179.2° |
| C2 | C1 | C3 | H20 | 62.3° | 62.3° |
| C2 | C1 | C3 | H21 | 177.9° | 177.6° |
| C2 | C1 | N2 | H25 | 113.9° | 25.0° |
| C4 | C2 | C1 | C3 | 55.4° | 57.7° |
| C4 | C2 | C1 | N2 | 63.0° | 62.2° |
| C2 | C4 | N1 | H4 | 120.4° | 120.0° |
| C2 | C4 | N1 | H5 | 120.4° | 120.0° |
| C2 | C4 | N1 | C5 | 50.6° | 61.7° |
| C2 | C4 | N1 | C10 | 174.6° | 174.2° |
| C4 | C2 | H2 | H3 | 119.1° | 120.1° |
| C2 | C4 | H4 | H5 | 118.8° | 119.9° |
| C4 | C2 | C1 | H17 | 178.2° | 177.5° |
| C3 | C1 | N2 | H17 | 119.3° | 120.2° |
| C1 | C3 | C5 | H20 | 120.0° | 120.0° |
| C1 | C3 | C5 | H21 | 120.1° | 119.9° |
| C1 | C3 | C5 | N1 | 56.3° | 59.2° |
| C3 | C1 | N2 | C6 | 172.9° | 85.3° |
| C3 | C1 | C2 | H2 | 175.8° | 62.2° |
| C3 | C1 | C2 | H3 | 64.9° | 177.6° |
| C1 | C3 | H20 | H21 | 119.8° | 120.1° |
| C1 | C3 | C5 | H22 | 176.6° | 179.2° |
| C1 | C3 | C5 | H23 | 64.0° | 60.8° |
| C3 | C1 | N2 | H25 | 7.1° | 94.7° |
| C1 | N2 | C6 | O1 | 53.7° | 0.0° |
| N2 | C1 | C3 | C5 | 60.6° | 62.2° |
| C1 | N2 | C6 | H25 | 180.0° | 180.0° |
| C1 | N2 | C6 | O2 | 126.3° | 180.0° |
| N2 | C1 | C2 | H2 | 57.3° | 177.9° |
| N2 | C1 | C2 | H3 | 176.7° | 57.7° |
| N2 | C1 | C3 | H20 | 179.3° | 177.8° |
| N2 | C1 | C3 | H21 | 59.4° | 57.7° |
| O3 | C12 | C14 | N3 | 0.1° | 0.0° |
| O3 | C12 | C14 | C11 | 179.6° | 179.7° |
| O3 | C12 | C14 | C16 | 179.9° | 180.0° |
| O3 | C12 | C11 | C10 | 0.5° | 0.0° |
| O3 | C12 | C11 | C13 | 179.9° | 180.0° |
| O1 | C6 | N2 | O2 | 179.9° | 180.0° |
| O1 | C6 | O2 | C7 | 39.1° | 0.0° |
| O1 | C6 | N2 | H25 | 126.3° | 180.0° |
| C3 | C5 | N1 | C4 | 53.6° | 61.8° |
| C3 | C5 | N1 | H22 | 120.3° | 120.0° |
| C3 | C5 | N1 | H23 | 120.3° | 120.0° |
| C3 | C5 | N1 | C10 | 176.6° | 174.2° |
| C5 | C3 | C1 | H17 | 179.2° | 177.6° |
| C5 | C3 | H20 | H21 | 119.8° | 120.1° |
| C3 | C5 | H22 | H23 | 119.0° | 120.0° |
| C4 | N1 | C5 | C10 | 123.0° | 124.1° |
| C4 | N1 | C10 | C11 | 172.1° | 164.2° |
| N1 | C4 | C2 | H2 | 171.5° | 60.7° |
| N1 | C4 | C2 | H3 | 69.1° | 179.1° |
| N1 | C4 | H4 | H5 | 118.8° | 120.0° |
| C4 | N1 | C10 | H7 | 67.7° | 44.2° |
| C4 | N1 | C10 | H8 | 51.9° | 75.8° |
| C4 | N1 | C5 | H22 | 173.9° | 178.3° |
| C4 | N1 | C5 | H23 | 66.7° | 58.3° |
| N3 | C19 | C18 | H19 | 180.0° | 179.8° |
| C19 | N3 | C14 | C12 | 180.0° | 180.0° |
| C19 | N3 | C14 | C16 | 0.1° | 0.0° |
| N3 | C19 | C18 | C17 | 0.1° | 0.2° |
| N3 | C19 | C18 | H18 | 179.9° | 180.0° |
| C14 | N3 | C19 | C18 | 0.0° | 0.0° |
| N3 | C14 | C12 | C16 | 179.9° | 180.0° |
| N3 | C14 | C12 | C11 | 179.7° | 179.7° |
| N3 | C14 | C16 | C17 | 0.1° | 0.3° |
| N3 | C14 | C16 | C15 | 180.0° | 180.0° |
| C14 | N3 | C19 | H19 | 179.9° | 179.8° |
| C5 | N1 | C10 | C11 | 62.8° | 71.6° |
| C5 | N1 | C4 | H4 | 69.8° | 58.2° |
| C5 | N1 | C4 | H5 | 171.0° | 178.3° |
| C5 | N1 | C10 | H7 | 57.4° | 168.4° |
| C5 | N1 | C10 | H8 | 177.0° | 48.4° |
| N1 | C5 | C3 | H20 | 63.7° | 60.8° |
| N1 | C5 | C3 | H21 | 176.4° | 179.1° |
| N1 | C5 | H22 | H23 | 119.0° | 120.0° |
| N1 | C10 | C11 | C12 | 54.3° | 75.9° |
| N1 | C10 | C11 | H7 | 120.2° | 120.0° |
| N1 | C10 | C11 | H8 | 120.2° | 120.0° |
| N1 | C10 | C11 | C13 | 126.3° | 104.1° |
| C10 | N1 | C4 | H4 | 54.2° | 65.8° |
| C10 | N1 | C4 | H5 | 65.0° | 54.2° |
| N1 | C10 | H7 | H8 | 119.4° | 120.0° |
| C10 | N1 | C5 | H22 | 63.1° | 54.2° |
| C10 | N1 | C5 | H23 | 56.3° | 65.8° |
| N2 | C6 | O2 | C7 | 140.9° | 180.0° |
| C6 | N2 | C1 | H17 | 53.6° | 34.8° |
| C6 | O2 | C7 | C8 | 107.9° | 150.0° |
| C6 | O2 | C7 | C9 | 129.6° | 90.0° |
| C6 | O2 | C7 | H6 | 10.9° | 30.0° |
| O2 | C6 | N2 | H25 | 53.7° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.1° | 0.5° |
| C19 | C18 | C17 | H16 | 179.9° | 179.8° |
| C14 | C12 | C11 | C10 | 179.9° | 179.7° |
| C14 | C12 | C11 | C13 | 0.5° | 0.3° |
| C12 | C14 | C16 | C17 | 179.9° | 179.7° |
| C12 | C14 | C16 | C15 | 0.0° | 0.0° |
| C14 | C12 | O3 | H1 | 180.0° | 84.8° |
| C11 | C12 | C14 | C16 | 0.2° | 0.3° |
| C12 | C11 | C10 | C13 | 179.4° | 180.0° |
| C12 | C11 | C13 | C15 | 0.5° | 0.0° |
| C11 | C12 | O3 | H1 | 0.4° | 94.8° |
| C12 | C11 | C10 | H7 | 174.5° | 44.1° |
| C12 | C11 | C10 | H8 | 65.9° | 164.1° |
| C12 | C11 | C13 | H15 | 179.5° | 180.0° |
| C8 | C7 | O2 | C9 | 122.4° | 120.0° |
| C8 | C7 | O2 | H6 | 118.8° | 120.0° |
| C8 | C7 | C9 | H6 | 120.9° | 120.0° |
| C8 | C7 | C9 | H9 | 180.0° | 60.0° |
| C8 | C7 | C9 | H10 | 60.0° | 179.9° |
| C8 | C7 | C9 | H11 | 60.0° | 60.0° |
| C7 | C8 | H12 | H13 | 120.0° | 120.0° |
| C7 | C8 | H12 | H14 | 120.0° | 120.0° |
| C7 | C8 | H13 | H14 | 120.0° | 120.0° |
| C14 | C16 | C17 | C18 | 0.2° | 0.5° |
| C14 | C16 | C17 | C15 | 179.9° | 179.7° |
| C14 | C16 | C15 | C13 | 0.0° | 0.3° |
| C14 | C16 | C15 | CL1 | 179.9° | 180.0° |
| C14 | C16 | C17 | H16 | 179.9° | 179.7° |
| O2 | C7 | C9 | H6 | 119.9° | 120.0° |
| O2 | C7 | C9 | H9 | 60.8° | 179.9° |
| O2 | C7 | C9 | H10 | 179.2° | 59.9° |
| O2 | C7 | C9 | H11 | 59.2° | 60.0° |
| O2 | C7 | C8 | H12 | 180.0° | 60.0° |
| O2 | C7 | C8 | H13 | 60.0° | 60.0° |
| O2 | C7 | C8 | H14 | 60.0° | 180.0° |
| C10 | C11 | C13 | C15 | 179.9° | 180.0° |
| C11 | C10 | H7 | H8 | 119.3° | 120.0° |
| C10 | C11 | C13 | H15 | 0.1° | 0.0° |
| C11 | C13 | C15 | C16 | 0.2° | 0.3° |
| C11 | C13 | C15 | H15 | 180.0° | 180.0° |
| C11 | C13 | C15 | CL1 | 179.9° | 180.0° |
| C13 | C11 | C10 | H7 | 6.1° | 135.9° |
| C13 | C11 | C10 | H8 | 113.5° | 15.9° |
| C7 | C9 | H9 | H10 | 120.0° | 120.0° |
| C7 | C9 | H9 | H11 | 120.0° | 120.0° |
| C7 | C9 | H10 | H11 | 120.0° | 120.0° |
| C9 | C7 | C8 | H12 | 60.8° | 60.0° |
| C9 | C7 | C8 | H13 | 179.2° | 180.0° |
| C9 | C7 | C8 | H14 | 59.2° | 60.0° |
| C18 | C17 | C16 | H16 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 180.0° | 179.7° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C17 | C16 | C15 | C13 | 179.9° | 180.0° |
| C17 | C16 | C15 | CL1 | 0.0° | 0.3° |
| C16 | C17 | C18 | H18 | 179.9° | 179.7° |
| C16 | C15 | C13 | CL1 | 179.9° | 179.7° |
| C16 | C15 | C13 | H15 | 179.8° | 179.7° |
| C15 | C16 | C17 | H16 | 0.0° | 0.0° |
| CL1 | C15 | C13 | H15 | 0.2° | 0.0° |
| H2 | C2 | C4 | H4 | 51.1° | 179.3° |
| H2 | C2 | C4 | H5 | 68.1° | 59.3° |
| H2 | C2 | C1 | H17 | 61.5° | 57.6° |
| H3 | C2 | C4 | H4 | 170.5° | 59.1° |
| H3 | C2 | C4 | H5 | 51.3° | 60.8° |
| H3 | C2 | C1 | H17 | 57.9° | 62.5° |
| H6 | C7 | C9 | H9 | 59.1° | 59.9° |
| H6 | C7 | C9 | H10 | 60.9° | 60.1° |
| H6 | C7 | C9 | H11 | 179.1° | NaN° |
| H6 | C7 | C8 | H12 | 60.0° | 180.0° |
| H6 | C7 | C8 | H13 | 59.9° | 60.0° |
| H6 | C7 | C8 | H14 | 180.0° | 60.0° |
| H9 | C9 | H10 | H11 | 120.0° | 120.0° |
| H12 | C8 | H13 | H14 | 120.0° | 120.0° |
| H16 | C17 | C18 | H18 | 0.1° | 0.0° |
| H17 | C1 | C3 | H20 | 60.7° | 57.5° |
| H17 | C1 | C3 | H21 | 59.2° | 62.6° |
| H17 | C1 | N2 | H25 | 126.4° | 145.1° |
| H18 | C18 | C19 | H19 | 0.1° | 0.2° |
| H20 | C3 | C5 | H22 | 56.6° | 59.2° |
| H20 | C3 | C5 | H23 | 176.0° | 179.2° |
| H21 | C3 | C5 | H22 | 63.3° | 60.9° |
| H21 | C3 | C5 | H23 | 56.0° | 59.1° |
