A1BKL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C12 | sing | 1.53Å | 1.56Å | |
| C9 | C8 | sing | 1.53Å | 1.59Å | |
| C9 | C10 | sing | 1.53Å | 1.56Å | |
| C8 | C7 | sing | 1.51Å | 1.54Å | |
| C7 | N1 | sing | 1.35Å | 1.45Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| N1 | C6 | sing | 1.39Å | 1.42Å | |
| C6 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C3 | C5 | sing | 1.46Å | 1.47Å | Aromatic |
| C3 | C2 | doub | 1.34Å | 1.40Å | Aromatic |
| C5 | C14 | sing | 1.41Å | 1.44Å | Aromatic |
| N2 | C13 | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C14 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C13 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C9 | C12 | 110.6° | 109.5° |
| C11 | C9 | C8 | 107.7° | 109.5° |
| C11 | C9 | C10 | 109.5° | 109.5° |
| C9 | C11 | H14 | 109.5° | 109.5° |
| C9 | C11 | H13 | 109.4° | 109.4° |
| C9 | C11 | H15 | 109.5° | 109.4° |
| C12 | C9 | C8 | 110.0° | 109.5° |
| C12 | C9 | C10 | 107.5° | 109.5° |
| C9 | C12 | H17 | 109.5° | 109.5° |
| C9 | C12 | H16 | 109.5° | 109.4° |
| C9 | C12 | H18 | 109.5° | 109.5° |
| C8 | C9 | C10 | 111.6° | 109.5° |
| C9 | C8 | C7 | 112.5° | 109.5° |
| C9 | C8 | H9 | 108.7° | 109.4° |
| C9 | C8 | H8 | 108.7° | 109.4° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.4° |
| C9 | C10 | H11 | 109.5° | 109.4° |
| C8 | C7 | N1 | 124.0° | 120.0° |
| C8 | C7 | O1 | 118.7° | 120.0° |
| C7 | C8 | H9 | 108.7° | 109.5° |
| C7 | C8 | H8 | 108.7° | 109.5° |
| N1 | C7 | O1 | 117.3° | 120.0° |
| C7 | N1 | C6 | 124.1° | 120.0° |
| C7 | N1 | H7 | 117.9° | 120.0° |
| C4 | C3 | C5 | 128.3° | 126.6° |
| C4 | C3 | C2 | 125.0° | 126.6° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| N1 | C6 | C5 | 121.2° | 120.8° |
| N1 | C6 | N2 | 119.5° | 120.9° |
| C6 | N1 | H7 | 118.0° | 120.0° |
| C5 | C6 | N2 | 119.2° | 118.3° |
| C6 | C5 | C3 | 140.7° | 135.1° |
| C6 | C5 | C14 | 113.4° | 118.7° |
| C6 | N2 | C13 | 120.9° | 121.0° |
| C5 | C3 | C2 | 106.7° | 106.8° |
| C3 | C5 | C14 | 105.9° | 106.2° |
| C3 | C2 | C1 | 133.5° | 125.1° |
| C3 | C2 | N4 | 107.6° | 109.8° |
| C5 | C14 | N4 | 106.1° | 107.1° |
| C5 | C14 | N3 | 126.7° | 118.5° |
| N2 | C13 | N3 | 124.8° | 122.7° |
| N2 | C13 | H19 | 117.6° | 118.6° |
| C1 | C2 | N4 | 118.9° | 125.1° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | N4 | C14 | 113.8° | 110.0° |
| C2 | N4 | H20 | 123.1° | 125.0° |
| N4 | C14 | N3 | 127.2° | 134.3° |
| C14 | N4 | H20 | 123.1° | 125.0° |
| C14 | N3 | C13 | 114.9° | 120.7° |
| N3 | C13 | H19 | 117.6° | 118.6° |
| H17 | C12 | H16 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H16 | C12 | H18 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H12 | C10 | H10 | 109.5° | 109.5° |
| H12 | C10 | H11 | 109.4° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.4° |
| H14 | C11 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H13 | C11 | H15 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.4° | 109.5° |
| H5 | C4 | H4 | 109.5° | 109.5° |
| H6 | C4 | H4 | 109.5° | 109.4° |
| H9 | C8 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C9 | C12 | C8 | 118.8° | 120.0° |
| C11 | C9 | C12 | C10 | 119.5° | 120.0° |
| C11 | C9 | C8 | C10 | 120.2° | 120.0° |
| C11 | C9 | C8 | C7 | 179.6° | 180.0° |
| C11 | C9 | C12 | H17 | 180.0° | 60.0° |
| C11 | C9 | C12 | H16 | 60.0° | 60.0° |
| C11 | C9 | C12 | H18 | 60.0° | 180.0° |
| C11 | C9 | C10 | H12 | 180.0° | 60.0° |
| C11 | C9 | C10 | H10 | 60.0° | 60.0° |
| C11 | C9 | C10 | H11 | 60.0° | 180.0° |
| C9 | C11 | H14 | H13 | 120.0° | 120.0° |
| C9 | C11 | H14 | H15 | 120.0° | 120.0° |
| C9 | C11 | H13 | H15 | 120.0° | 119.9° |
| C11 | C9 | C8 | H9 | 60.0° | 60.0° |
| C11 | C9 | C8 | H8 | 59.1° | 60.0° |
| C12 | C9 | C8 | C10 | 119.2° | 120.0° |
| C12 | C9 | C8 | C7 | 58.9° | 60.0° |
| C9 | C12 | H17 | H16 | 120.0° | 120.0° |
| C9 | C12 | H17 | H18 | 120.0° | 120.0° |
| C9 | C12 | H16 | H18 | 120.0° | 120.0° |
| C12 | C9 | C10 | H12 | 59.8° | 60.0° |
| C12 | C9 | C10 | H10 | 60.2° | 180.0° |
| C12 | C9 | C10 | H11 | 179.8° | 60.0° |
| C12 | C9 | C11 | H14 | 180.0° | 60.0° |
| C12 | C9 | C11 | H13 | 60.0° | 180.0° |
| C12 | C9 | C11 | H15 | 60.0° | 60.0° |
| C12 | C9 | C8 | H9 | 179.4° | 180.0° |
| C12 | C9 | C8 | H8 | 61.5° | 60.0° |
| C9 | C8 | C7 | H9 | 120.5° | 120.0° |
| C9 | C8 | C7 | H8 | 120.4° | 120.0° |
| C9 | C8 | C7 | N1 | 96.8° | 180.0° |
| C9 | C8 | C7 | O1 | 84.2° | 0.0° |
| C8 | C9 | C12 | H17 | 61.1° | 60.0° |
| C8 | C9 | C12 | H16 | 58.9° | 180.0° |
| C8 | C9 | C12 | H18 | 178.8° | 60.0° |
| C8 | C9 | C10 | H12 | 60.9° | 180.0° |
| C8 | C9 | C10 | H10 | 179.1° | 60.0° |
| C8 | C9 | C10 | H11 | 59.1° | 60.0° |
| C8 | C9 | C11 | H14 | 59.8° | 60.0° |
| C8 | C9 | C11 | H13 | 179.8° | 60.0° |
| C8 | C9 | C11 | H15 | 60.2° | 180.0° |
| C9 | C8 | H9 | H8 | 118.6° | 120.0° |
| C10 | C9 | C8 | C7 | 60.3° | 60.0° |
| C10 | C9 | C12 | H17 | 60.5° | 179.9° |
| C10 | C9 | C12 | H16 | 179.5° | 60.0° |
| C10 | C9 | C12 | H18 | 59.5° | 60.0° |
| C9 | C10 | H12 | H10 | 120.0° | 120.0° |
| C9 | C10 | H12 | H11 | 120.0° | 120.0° |
| C9 | C10 | H10 | H11 | 120.0° | 119.9° |
| C10 | C9 | C11 | H14 | 61.7° | 180.0° |
| C10 | C9 | C11 | H13 | 58.3° | 60.0° |
| C10 | C9 | C11 | H15 | 178.3° | 60.0° |
| C10 | C9 | C8 | H9 | 60.2° | 60.0° |
| C10 | C9 | C8 | H8 | 179.3° | 180.0° |
| C8 | C7 | N1 | O1 | 179.0° | 180.0° |
| C8 | C7 | N1 | C6 | 179.4° | 180.0° |
| C7 | C8 | H9 | H8 | 118.6° | 120.1° |
| C8 | C7 | N1 | H7 | 0.6° | 0.0° |
| C7 | N1 | C6 | H7 | 180.0° | 180.0° |
| C7 | N1 | C6 | C5 | 125.3° | 180.0° |
| C7 | N1 | C6 | N2 | 53.0° | 0.0° |
| N1 | C7 | C8 | H9 | 142.7° | 60.0° |
| N1 | C7 | C8 | H8 | 23.6° | 60.0° |
| O1 | C7 | N1 | C6 | 1.6° | 0.0° |
| O1 | C7 | C8 | H9 | 36.2° | 120.0° |
| O1 | C7 | C8 | H8 | 155.3° | 120.0° |
| O1 | C7 | N1 | H7 | 178.4° | 180.0° |
| C4 | C3 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C5 | C2 | 179.7° | 180.0° |
| C4 | C3 | C5 | C14 | 179.6° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | N4 | 179.4° | 180.0° |
| C3 | C4 | H5 | H6 | 120.0° | 120.1° |
| C3 | C4 | H5 | H4 | 120.0° | 120.0° |
| C3 | C4 | H6 | H4 | 120.0° | 120.0° |
| N1 | C6 | C5 | N2 | 178.3° | 180.0° |
| N1 | C6 | C5 | C3 | 1.3° | 0.0° |
| N1 | C6 | C5 | C14 | 178.6° | 180.0° |
| N1 | C6 | N2 | C13 | 179.1° | 180.0° |
| C6 | C5 | C3 | C14 | 179.8° | 180.0° |
| C6 | C5 | C3 | C2 | 180.0° | 180.0° |
| C5 | C6 | N2 | C13 | 0.8° | 0.0° |
| C6 | C5 | C14 | N4 | 179.8° | 180.0° |
| C6 | C5 | C14 | N3 | 0.8° | 0.0° |
| C5 | C6 | N1 | H7 | 54.7° | 0.0° |
| N2 | C6 | C5 | C3 | 179.6° | 180.0° |
| N2 | C6 | C5 | C14 | 0.2° | 0.0° |
| C6 | N2 | C13 | N3 | 0.4° | 0.0° |
| C6 | N2 | C13 | H19 | 179.6° | 180.0° |
| N2 | C6 | N1 | H7 | 127.0° | 180.0° |
| C5 | C3 | C2 | C1 | 179.5° | 180.0° |
| C5 | C3 | C2 | N4 | 0.3° | 0.0° |
| C3 | C5 | C14 | N4 | 0.1° | 0.0° |
| C3 | C5 | C14 | N3 | 179.3° | 180.0° |
| C5 | C3 | C4 | H5 | 89.9° | 90.0° |
| C5 | C3 | C4 | H6 | 150.1° | 150.0° |
| C5 | C3 | C4 | H4 | 30.2° | 30.0° |
| C2 | C3 | C5 | C14 | 0.1° | 0.0° |
| C3 | C2 | C1 | N4 | 179.1° | 180.0° |
| C3 | C2 | N4 | C14 | 0.4° | 0.0° |
| C3 | C2 | C1 | H2 | 89.4° | 90.0° |
| C3 | C2 | C1 | H1 | 150.6° | 150.0° |
| C3 | C2 | C1 | H3 | 30.6° | 30.0° |
| C2 | C3 | C4 | H5 | 89.8° | 90.0° |
| C2 | C3 | C4 | H6 | 30.1° | 30.0° |
| C2 | C3 | C4 | H4 | 150.1° | 150.0° |
| C3 | C2 | N4 | H20 | 179.6° | 180.0° |
| C5 | C14 | N4 | C2 | 0.3° | 0.0° |
| C5 | C14 | N4 | N3 | 179.5° | 180.0° |
| C5 | C14 | N3 | C13 | 1.1° | 0.0° |
| C5 | C14 | N4 | H20 | 179.7° | 180.0° |
| N2 | C13 | N3 | C14 | 0.5° | 0.0° |
| N2 | C13 | N3 | H19 | 180.0° | 180.0° |
| C1 | C2 | N4 | C14 | 179.7° | 180.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C1 | C2 | N4 | H20 | 0.3° | 0.0° |
| C2 | N4 | C14 | H20 | 180.0° | 180.0° |
| C2 | N4 | C14 | N3 | 179.1° | 180.0° |
| N4 | C2 | C1 | H2 | 89.7° | 90.0° |
| N4 | C2 | C1 | H1 | 30.3° | 30.0° |
| N4 | C2 | C1 | H3 | 150.3° | 150.0° |
| N4 | C14 | N3 | C13 | 179.5° | 180.0° |
| C14 | N3 | C13 | H19 | 179.5° | 180.0° |
| N3 | C14 | N4 | H20 | 0.9° | 0.0° |
| H17 | C12 | H16 | H18 | 120.0° | 120.0° |
| H2 | C1 | H1 | H3 | 120.0° | 119.9° |
| H12 | C10 | H10 | H11 | 120.0° | 120.0° |
| H14 | C11 | H13 | H15 | 120.0° | 120.1° |
| H5 | C4 | H6 | H4 | 120.0° | 120.0° |
