A1BLJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N13 | sing | 1.47Å | 1.45Å | |
| C14 | N13 | sing | 1.46Å | 1.45Å | |
| N13 | C3 | sing | 1.39Å | 1.36Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | N1 | doub | 1.28Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N10 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.47Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.31Å | Aromatic |
| N10 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | CL16 | sing | 1.74Å | 1.73Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N13 | C14 | 117.5° | 120.0° |
| C15 | N13 | C3 | 121.8° | 120.0° |
| N13 | C15 | H9 | 109.5° | 109.5° |
| N13 | C15 | H10 | 109.5° | 109.5° |
| N13 | C15 | H11 | 109.5° | 109.4° |
| C14 | N13 | C3 | 120.6° | 120.0° |
| N13 | C14 | H6 | 109.5° | 109.5° |
| N13 | C14 | H7 | 109.5° | 109.5° |
| N13 | C14 | H8 | 109.4° | 109.5° |
| N13 | C3 | C4 | 122.4° | 120.1° |
| N13 | C3 | N2 | 116.4° | 120.1° |
| C4 | C3 | N2 | 121.1° | 119.8° |
| C3 | C4 | C5 | 118.8° | 117.8° |
| C3 | C4 | H1 | 120.6° | 121.1° |
| C3 | N2 | N1 | 120.1° | 122.4° |
| C4 | C5 | C7 | 119.2° | 121.1° |
| C4 | C5 | C6 | 115.7° | 117.8° |
| C5 | C4 | H1 | 120.6° | 121.1° |
| N2 | N1 | C6 | 119.2° | 122.4° |
| C11 | C12 | C7 | 120.3° | 119.0° |
| C12 | C11 | N10 | 122.2° | 120.9° |
| C12 | C11 | H4 | 118.9° | 119.5° |
| C11 | C12 | H5 | 119.8° | 120.5° |
| C12 | C7 | C5 | 119.9° | 120.9° |
| C12 | C7 | C8 | 117.5° | 118.2° |
| C7 | C12 | H5 | 119.8° | 120.5° |
| C11 | N10 | C9 | 117.6° | 122.0° |
| N10 | C11 | H4 | 118.9° | 119.6° |
| C7 | C5 | C6 | 125.1° | 121.1° |
| C5 | C7 | C8 | 122.5° | 120.9° |
| C5 | C6 | N1 | 125.1° | 119.8° |
| C5 | C6 | CL16 | 119.3° | 120.1° |
| C7 | C8 | C9 | 119.0° | 119.0° |
| C7 | C8 | H2 | 120.5° | 120.5° |
| N1 | C6 | CL16 | 115.5° | 120.1° |
| N10 | C9 | C8 | 123.2° | 120.8° |
| N10 | C9 | H3 | 118.4° | 119.6° |
| C9 | C8 | H2 | 120.5° | 120.5° |
| C8 | C9 | H3 | 118.4° | 119.6° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H6 | C14 | H8 | 109.5° | 109.4° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H9 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N13 | C14 | C3 | 176.2° | 179.9° |
| C15 | N13 | C3 | C4 | 7.2° | 175.0° |
| C15 | N13 | C3 | N2 | 174.7° | 5.0° |
| C15 | N13 | C14 | H6 | 180.0° | 90.1° |
| C15 | N13 | C14 | H7 | 60.0° | 30.0° |
| C15 | N13 | C14 | H8 | 60.0° | 150.0° |
| N13 | C15 | H9 | H10 | 120.0° | 120.0° |
| N13 | C15 | H9 | H11 | 120.0° | 119.9° |
| N13 | C15 | H10 | H11 | 120.0° | 119.9° |
| C14 | N13 | C3 | C4 | 168.9° | 5.0° |
| C14 | N13 | C3 | N2 | 9.2° | 175.0° |
| N13 | C14 | H6 | H7 | 120.0° | 120.1° |
| N13 | C14 | H6 | H8 | 120.0° | 120.0° |
| N13 | C14 | H7 | H8 | 120.0° | 120.0° |
| C14 | N13 | C15 | H9 | 180.0° | 120.0° |
| C14 | N13 | C15 | H10 | 60.0° | 0.1° |
| C14 | N13 | C15 | H11 | 60.0° | 120.0° |
| N13 | C3 | C4 | N2 | 178.0° | 180.0° |
| N13 | C3 | C4 | C5 | 178.0° | 180.0° |
| N13 | C3 | N2 | N1 | 177.9° | 179.9° |
| N13 | C3 | C4 | H1 | 2.0° | 0.0° |
| C3 | N13 | C14 | H6 | 3.8° | 90.0° |
| C3 | N13 | C14 | H7 | 123.8° | 150.0° |
| C3 | N13 | C14 | H8 | 116.2° | 30.0° |
| C3 | N13 | C15 | H9 | 3.8° | 60.0° |
| C3 | N13 | C15 | H10 | 116.2° | 180.0° |
| C3 | N13 | C15 | H11 | 123.8° | 60.0° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C4 | C3 | N2 | N1 | 0.2° | 0.1° |
| C3 | C4 | C5 | C7 | 178.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| N2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | N2 | N1 | C6 | 0.5° | 0.1° |
| N2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C4 | C5 | C7 | C12 | 32.3° | 50.3° |
| C4 | C5 | C7 | C6 | 177.1° | 180.0° |
| C4 | C5 | C7 | C8 | 143.5° | 130.0° |
| C4 | C5 | C6 | N1 | 1.7° | 0.0° |
| C4 | C5 | C6 | CL16 | 178.3° | 180.0° |
| N2 | N1 | C6 | C5 | 1.5° | 0.0° |
| N2 | N1 | C6 | CL16 | 178.3° | 179.9° |
| C11 | C12 | C7 | H5 | 180.0° | 179.5° |
| C12 | C11 | N10 | H4 | 180.0° | 179.7° |
| C11 | C12 | C7 | C5 | 177.7° | 179.7° |
| C11 | C12 | C7 | C8 | 1.7° | 0.5° |
| C12 | C11 | N10 | C9 | 0.8° | 0.3° |
| C7 | C12 | C11 | N10 | 0.0° | 0.6° |
| C12 | C7 | C5 | C8 | 175.8° | 179.7° |
| C12 | C7 | C5 | C6 | 150.6° | 129.7° |
| C12 | C7 | C8 | C9 | 2.4° | 0.2° |
| C12 | C7 | C8 | H2 | 177.7° | 179.7° |
| C7 | C12 | C11 | H4 | 179.9° | 179.7° |
| C11 | N10 | C9 | C8 | 0.1° | 0.1° |
| C11 | N10 | C9 | H3 | 179.9° | 180.0° |
| N10 | C11 | C12 | H5 | 179.9° | 180.0° |
| C7 | C5 | C6 | N1 | 178.9° | 180.0° |
| C7 | C5 | C6 | CL16 | 4.5° | 0.0° |
| C5 | C7 | C8 | C9 | 178.3° | 180.0° |
| C7 | C5 | C4 | H1 | 1.8° | 0.0° |
| C5 | C7 | C8 | H2 | 1.7° | 0.0° |
| C5 | C7 | C12 | H5 | 2.3° | 0.3° |
| C6 | C5 | C7 | C8 | 33.5° | 50.0° |
| C5 | C6 | N1 | CL16 | 176.7° | 180.0° |
| C6 | C5 | C4 | H1 | 179.1° | 180.0° |
| C7 | C8 | C9 | N10 | 1.6° | 0.1° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | H3 | 178.4° | 180.0° |
| C8 | C7 | C12 | H5 | 178.3° | 180.0° |
| N10 | C9 | C8 | H3 | 180.0° | 179.9° |
| N10 | C9 | C8 | H2 | 178.4° | 180.0° |
| C9 | N10 | C11 | H4 | 179.2° | 180.0° |
| H2 | C8 | C9 | H3 | 1.6° | 0.1° |
| H4 | C11 | C12 | H5 | 0.1° | 0.2° |
| H6 | C14 | H7 | H8 | 120.0° | 119.9° |
| H9 | C15 | H10 | H11 | 120.0° | 120.0° |
