A1BB6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N5 | sing | 1.47Å | 1.48Å | |
| N5 | C12 | sing | 1.47Å | 1.47Å | |
| N5 | C11 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | N4 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C8 | sing | 1.39Å | 1.40Å | |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | N2 | sing | 1.28Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C4 | sing | 1.48Å | 1.50Å | |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | CL | sing | 1.74Å | 1.72Å | |
| C5 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N5 | C12 | 109.9° | 111.0° |
| C14 | N5 | C11 | 110.6° | 111.0° |
| N5 | C14 | H11 | 109.5° | 109.5° |
| N5 | C14 | H12 | 109.5° | 109.5° |
| N5 | C14 | H13 | 109.5° | 109.4° |
| C12 | N5 | C11 | 111.5° | 110.9° |
| N5 | C12 | C13 | 111.8° | 109.4° |
| N5 | C12 | H8 | 108.9° | 109.4° |
| N5 | C12 | H9 | 108.9° | 109.6° |
| N5 | C11 | C10 | 109.7° | 109.4° |
| N5 | C11 | H14 | 109.4° | 109.5° |
| N5 | C11 | H15 | 109.4° | 109.5° |
| C12 | C13 | N4 | 103.2° | 109.3° |
| C12 | C13 | H6 | 111.0° | 109.5° |
| C12 | C13 | H7 | 111.0° | 109.5° |
| C13 | C12 | H8 | 108.9° | 109.5° |
| C13 | C12 | H9 | 108.9° | 109.5° |
| C13 | N4 | C10 | 117.1° | 110.9° |
| C13 | N4 | C8 | 123.3° | 111.0° |
| N4 | C13 | H6 | 111.0° | 109.5° |
| N4 | C13 | H7 | 111.0° | 109.5° |
| C11 | C10 | N4 | 102.8° | 109.4° |
| C10 | C11 | H14 | 109.4° | 109.5° |
| C10 | C11 | H15 | 109.4° | 109.4° |
| C11 | C10 | H16 | 111.1° | 109.5° |
| C11 | C10 | H17 | 111.1° | 109.4° |
| C10 | N4 | C8 | 119.6° | 111.0° |
| N4 | C10 | H16 | 111.1° | 109.5° |
| N4 | C10 | H17 | 111.1° | 109.5° |
| N4 | C8 | C9 | 122.9° | 120.1° |
| N4 | C8 | N3 | 117.0° | 120.1° |
| C9 | C8 | N3 | 120.1° | 119.8° |
| C8 | C9 | C6 | 119.6° | 117.7° |
| C8 | C9 | H1 | 120.2° | 121.1° |
| C8 | N3 | N2 | 120.4° | 122.4° |
| C9 | C6 | C4 | 120.2° | 121.1° |
| C9 | C6 | C7 | 118.3° | 117.8° |
| C6 | C9 | H1 | 120.2° | 121.1° |
| C2 | C3 | C4 | 120.2° | 119.0° |
| C3 | C2 | N1 | 120.9° | 120.9° |
| C2 | C3 | H2 | 119.9° | 120.5° |
| C3 | C2 | H3 | 119.6° | 119.6° |
| C3 | C4 | C6 | 121.2° | 120.9° |
| C3 | C4 | C5 | 117.6° | 118.2° |
| C4 | C3 | H2 | 119.9° | 120.5° |
| N3 | N2 | C7 | 119.8° | 122.4° |
| C2 | N1 | C1 | 119.8° | 122.0° |
| N1 | C2 | H3 | 119.6° | 119.6° |
| C4 | C6 | C7 | 121.6° | 121.1° |
| C6 | C4 | C5 | 121.1° | 120.9° |
| C6 | C7 | N2 | 121.7° | 119.9° |
| C6 | C7 | CL | 120.6° | 120.1° |
| C4 | C5 | C1 | 120.4° | 119.0° |
| C4 | C5 | H4 | 119.8° | 120.5° |
| N1 | C1 | C5 | 121.1° | 120.9° |
| N1 | C1 | H5 | 119.4° | 119.6° |
| N2 | C7 | CL | 117.7° | 120.1° |
| C1 | C5 | H4 | 119.8° | 120.5° |
| C5 | C1 | H5 | 119.5° | 119.5° |
| H6 | C13 | H7 | 109.5° | 109.6° |
| H8 | C12 | H9 | 109.4° | 109.4° |
| H11 | C14 | H12 | 109.5° | 109.4° |
| H11 | C14 | H13 | 109.4° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.5° | 109.6° |
| H16 | C10 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N5 | C12 | C11 | 123.0° | 123.8° |
| C14 | N5 | C12 | C13 | 179.9° | 176.8° |
| C14 | N5 | C11 | C10 | 178.7° | 176.9° |
| C14 | N5 | C12 | H8 | 59.5° | 56.9° |
| C14 | N5 | C12 | H9 | 59.7° | 63.1° |
| N5 | C14 | H11 | H12 | 120.0° | 120.1° |
| N5 | C14 | H11 | H13 | 120.0° | 120.0° |
| N5 | C14 | H12 | H13 | 120.0° | 120.0° |
| C14 | N5 | C11 | H14 | 58.7° | 56.9° |
| C14 | N5 | C11 | H15 | 61.3° | 63.2° |
| N5 | C12 | C13 | H8 | 120.4° | 120.0° |
| N5 | C12 | C13 | H9 | 120.4° | 120.1° |
| N5 | C12 | C13 | N4 | 55.0° | 58.4° |
| C12 | N5 | C11 | C10 | 58.6° | 59.3° |
| N5 | C12 | C13 | H6 | 174.0° | 61.5° |
| N5 | C12 | C13 | H7 | 64.0° | 178.4° |
| N5 | C12 | H8 | H9 | 118.9° | 120.1° |
| C12 | N5 | C14 | H11 | 180.0° | 60.0° |
| C12 | N5 | C14 | H12 | 60.0° | 180.0° |
| C12 | N5 | C14 | H13 | 60.0° | 60.0° |
| C12 | N5 | C11 | H14 | 178.7° | 179.3° |
| C12 | N5 | C11 | H15 | 61.4° | 60.6° |
| C11 | N5 | C12 | C13 | 56.9° | 59.3° |
| N5 | C11 | C10 | H14 | 120.1° | 120.0° |
| N5 | C11 | C10 | H15 | 120.0° | 119.9° |
| N5 | C11 | C10 | N4 | 58.9° | 58.4° |
| C11 | N5 | C12 | H8 | 63.5° | 179.3° |
| C11 | N5 | C12 | H9 | 177.3° | 60.7° |
| C11 | N5 | C14 | H11 | 56.4° | 63.8° |
| C11 | N5 | C14 | H12 | 176.4° | 56.2° |
| C11 | N5 | C14 | H13 | 63.6° | 176.2° |
| N5 | C11 | H14 | H15 | 119.9° | 120.1° |
| N5 | C11 | C10 | H16 | 60.1° | 178.4° |
| N5 | C11 | C10 | H17 | 177.8° | 61.6° |
| C12 | C13 | N4 | H6 | 119.0° | 119.9° |
| C12 | C13 | N4 | H7 | 119.0° | 120.0° |
| C12 | C13 | N4 | C10 | 64.9° | 59.3° |
| C12 | C13 | N4 | C8 | 112.5° | 176.9° |
| C12 | C13 | H6 | H7 | 122.9° | 120.1° |
| C13 | C12 | H8 | H9 | 118.9° | 120.0° |
| C13 | N4 | C10 | C11 | 67.5° | 59.3° |
| C13 | N4 | C10 | C8 | 177.6° | 123.9° |
| C13 | N4 | C8 | C9 | 32.8° | 180.0° |
| C13 | N4 | C8 | N3 | 147.1° | 0.2° |
| N4 | C13 | H6 | H7 | 122.9° | 120.1° |
| N4 | C13 | C12 | H8 | 65.3° | 178.4° |
| N4 | C13 | C12 | H9 | 175.4° | 61.7° |
| C13 | N4 | C10 | H16 | 51.4° | 179.3° |
| C13 | N4 | C10 | H17 | 173.6° | 60.6° |
| C11 | C10 | N4 | H16 | 118.9° | 120.0° |
| C11 | C10 | N4 | H17 | 118.9° | 119.9° |
| C11 | C10 | N4 | C8 | 110.1° | 176.9° |
| C10 | C11 | H14 | H15 | 119.9° | 120.0° |
| C11 | C10 | H16 | H17 | 123.1° | 120.0° |
| C10 | N4 | C8 | C9 | 149.8° | 56.2° |
| C10 | N4 | C8 | N3 | 30.3° | 123.6° |
| C10 | N4 | C13 | H6 | 176.1° | 60.6° |
| C10 | N4 | C13 | H7 | 54.1° | 179.3° |
| N4 | C10 | C11 | H14 | 178.9° | 178.4° |
| N4 | C10 | C11 | H15 | 61.2° | 61.6° |
| N4 | C10 | H16 | H17 | 123.1° | 120.1° |
| N4 | C8 | C9 | N3 | 179.9° | 179.8° |
| N4 | C8 | C9 | C6 | 179.1° | 179.9° |
| N4 | C8 | N3 | N2 | 179.8° | 179.8° |
| N4 | C8 | C9 | H1 | 0.9° | 0.2° |
| C8 | N4 | C13 | H6 | 6.5° | 63.2° |
| C8 | N4 | C13 | H7 | 128.5° | 56.9° |
| C8 | N4 | C10 | H16 | 131.0° | 56.9° |
| C8 | N4 | C10 | H17 | 8.9° | 63.2° |
| C8 | C9 | C6 | H1 | 180.0° | 179.7° |
| C9 | C8 | N3 | N2 | 0.0° | 0.0° |
| C8 | C9 | C6 | C4 | 179.9° | 180.0° |
| C8 | C9 | C6 | C7 | 1.4° | 0.5° |
| N3 | C8 | C9 | C6 | 0.7° | 0.3° |
| C8 | N3 | N2 | C7 | 0.1° | 0.0° |
| N3 | C8 | C9 | H1 | 179.3° | 180.0° |
| C9 | C6 | C4 | C3 | 36.3° | 49.7° |
| C9 | C6 | C4 | C7 | 178.4° | 179.4° |
| C9 | C6 | C4 | C5 | 142.5° | 130.0° |
| C9 | C6 | C7 | N2 | 1.5° | 0.5° |
| C9 | C6 | C7 | CL | 176.9° | 179.8° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | N1 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C6 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.2° |
| C3 | C2 | N1 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | N1 | 0.2° | 0.0° |
| C3 | C4 | C6 | C5 | 178.8° | 179.7° |
| C3 | C4 | C6 | C7 | 142.1° | 129.7° |
| C3 | C4 | C5 | C1 | 1.1° | 0.5° |
| C4 | C3 | C2 | H3 | 179.8° | 179.9° |
| C3 | C4 | C5 | H4 | 178.9° | 179.8° |
| N3 | N2 | C7 | C6 | 0.9° | 0.3° |
| N3 | N2 | C7 | CL | 177.6° | 180.0° |
| C2 | N1 | C1 | C5 | 0.1° | 0.3° |
| N1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C2 | N1 | C1 | H5 | 179.9° | 179.9° |
| C4 | C6 | C7 | N2 | 180.0° | 180.0° |
| C4 | C6 | C7 | CL | 1.6° | 0.3° |
| C6 | C4 | C5 | C1 | 179.9° | 179.8° |
| C4 | C6 | C9 | H1 | 0.1° | 0.3° |
| C6 | C4 | C3 | H2 | 0.3° | 0.0° |
| C6 | C4 | C5 | H4 | 0.1° | 0.0° |
| C7 | C6 | C4 | C5 | 39.1° | 50.5° |
| C6 | C7 | N2 | CL | 178.4° | 179.7° |
| C7 | C6 | C9 | H1 | 178.6° | 179.7° |
| C4 | C5 | C1 | N1 | 0.7° | 0.5° |
| C4 | C5 | C1 | H4 | 180.0° | 179.7° |
| C5 | C4 | C3 | H2 | 179.2° | 179.7° |
| C4 | C5 | C1 | H5 | 179.3° | 179.7° |
| N1 | C1 | C5 | H5 | 180.0° | 179.8° |
| C1 | N1 | C2 | H3 | 179.9° | 180.0° |
| N1 | C1 | C5 | H4 | 179.3° | 179.7° |
| H2 | C3 | C2 | H3 | 0.2° | 0.0° |
| H4 | C5 | C1 | H5 | 0.7° | 0.1° |
| H6 | C13 | C12 | H8 | 53.7° | 58.5° |
| H6 | C13 | C12 | H9 | 65.6° | 178.4° |
| H7 | C13 | C12 | H8 | 175.7° | 61.7° |
| H7 | C13 | C12 | H9 | 56.4° | 58.3° |
| H11 | C14 | H12 | H13 | 120.0° | 120.0° |
| H14 | C11 | C10 | H16 | 60.0° | 61.6° |
| H14 | C11 | C10 | H17 | 62.2° | 58.4° |
| H15 | C11 | C10 | H16 | 179.9° | 58.5° |
| H15 | C11 | C10 | H17 | 57.8° | 178.5° |
