A1JFJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | doub | 1.35Å | 1.34Å | |
| C6 | N4 | sing | 1.36Å | 1.38Å | |
| C5 | C4 | sing | 1.42Å | 1.44Å | |
| N4 | C3 | sing | 1.36Å | 1.35Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | O1 | doub | 1.22Å | 1.25Å | |
| C4 | N3 | sing | 1.34Å | 1.38Å | |
| N5 | C11 | sing | 1.40Å | 1.38Å | |
| C3 | N3 | doub | 1.32Å | 1.34Å | |
| C3 | N2 | sing | 1.37Å | 1.37Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C2 | doub | 1.30Å | 1.29Å | |
| N1 | N2 | sing | 1.40Å | 1.34Å | |
| C8 | C2 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 125.6° | 120.3° |
| C7 | C6 | N4 | 116.1° | 120.4° |
| C6 | C7 | H2 | 109.5° | 109.5° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C5 | C6 | N4 | 118.4° | 119.3° |
| C6 | C5 | C4 | 120.4° | 118.9° |
| C6 | C5 | H1 | 119.8° | 120.6° |
| C6 | N4 | C3 | 121.3° | 120.4° |
| C6 | N4 | H13 | 119.3° | 119.8° |
| C5 | C4 | O1 | 122.0° | 120.2° |
| C5 | C4 | N3 | 118.9° | 119.5° |
| C4 | C5 | H1 | 119.8° | 120.5° |
| N4 | C3 | N3 | 122.2° | 121.2° |
| N4 | C3 | N2 | 119.0° | 119.4° |
| C3 | N4 | H13 | 119.4° | 119.8° |
| C13 | C12 | C11 | 120.5° | 120.1° |
| C12 | C13 | C8 | 121.3° | 119.9° |
| C13 | C12 | H7 | 119.8° | 119.9° |
| C12 | C13 | H8 | 119.4° | 120.0° |
| C12 | C11 | N5 | 120.7° | 119.9° |
| C12 | C11 | C10 | 118.4° | 120.1° |
| C11 | C12 | H7 | 119.8° | 120.0° |
| C13 | C8 | C2 | 120.9° | 120.1° |
| C13 | C8 | C9 | 118.1° | 119.8° |
| C8 | C13 | H8 | 119.4° | 120.1° |
| O1 | C4 | N3 | 119.1° | 120.2° |
| C4 | N3 | C3 | 118.7° | 120.6° |
| N5 | C11 | C10 | 120.9° | 119.9° |
| C11 | N5 | H14 | 109.5° | 120.0° |
| C11 | N5 | H15 | 109.5° | 120.0° |
| N3 | C3 | N2 | 118.8° | 119.4° |
| C3 | N2 | N1 | 118.8° | 120.0° |
| C3 | N2 | H9 | 120.6° | 120.0° |
| C11 | C10 | C9 | 120.5° | 120.1° |
| C11 | C10 | H6 | 119.7° | 119.9° |
| C2 | N1 | N2 | 120.6° | 120.0° |
| N1 | C2 | C8 | 115.3° | 120.0° |
| N1 | C2 | C1 | 124.8° | 120.0° |
| N1 | N2 | H9 | 120.6° | 120.0° |
| C2 | C8 | C9 | 121.0° | 120.1° |
| C8 | C2 | C1 | 119.9° | 120.0° |
| C8 | C9 | C10 | 121.2° | 119.9° |
| C8 | C9 | H5 | 119.4° | 120.0° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C10 | C9 | H5 | 119.4° | 120.1° |
| C9 | C10 | H6 | 119.8° | 119.9° |
| H2 | C7 | H3 | 109.4° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H14 | N5 | H15 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | N4 | 179.0° | 180.0° |
| C7 | C6 | C5 | C4 | 178.7° | 180.0° |
| C7 | C6 | N4 | C3 | 179.2° | 179.7° |
| C7 | C6 | C5 | H1 | 1.3° | 0.0° |
| C6 | C7 | H2 | H3 | 120.0° | 120.0° |
| C6 | C7 | H2 | H4 | 120.0° | 120.0° |
| C6 | C7 | H3 | H4 | 120.0° | 120.0° |
| C7 | C6 | N4 | H13 | 0.8° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C6 | N4 | C3 | 1.7° | 0.3° |
| C6 | C5 | C4 | O1 | 179.3° | 179.9° |
| C6 | C5 | C4 | N3 | 1.2° | 0.3° |
| C5 | C6 | C7 | H2 | 180.0° | 0.0° |
| C5 | C6 | C7 | H3 | 60.0° | 120.0° |
| C5 | C6 | C7 | H4 | 60.0° | 120.0° |
| C5 | C6 | N4 | H13 | 178.3° | 180.0° |
| N4 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | N4 | C3 | H13 | 180.0° | 179.7° |
| C6 | N4 | C3 | N3 | 2.9° | 0.3° |
| C6 | N4 | C3 | N2 | 179.9° | 179.8° |
| N4 | C6 | C5 | H1 | 179.7° | 180.0° |
| N4 | C6 | C7 | H2 | 1.0° | 180.0° |
| N4 | C6 | C7 | H3 | 120.9° | 60.0° |
| N4 | C6 | C7 | H4 | 119.0° | 60.0° |
| C5 | C4 | O1 | N3 | 178.1° | 179.7° |
| C5 | C4 | N3 | C3 | 0.1° | 0.3° |
| N4 | C3 | N3 | C4 | 1.9° | 0.0° |
| N4 | C3 | N3 | N2 | 177.2° | 180.0° |
| N4 | C3 | N2 | N1 | 2.0° | 180.0° |
| N4 | C3 | N2 | H9 | 178.0° | 0.0° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C12 | C13 | C8 | H8 | 180.0° | 179.9° |
| C13 | C12 | C11 | N5 | 179.9° | 179.8° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | C8 | C2 | 179.7° | 180.0° |
| C12 | C13 | C8 | C9 | 0.6° | 0.0° |
| C11 | C12 | C13 | C8 | 0.3° | 0.0° |
| C12 | C11 | N5 | C10 | 179.8° | 179.8° |
| C12 | C11 | C10 | C9 | 0.4° | 0.0° |
| C12 | C11 | C10 | H6 | 179.5° | 179.9° |
| C11 | C12 | C13 | H8 | 179.7° | 179.9° |
| C12 | C11 | N5 | H14 | 180.0° | 179.7° |
| C12 | C11 | N5 | H15 | 60.0° | 0.2° |
| C13 | C8 | C2 | N1 | 144.4° | 180.0° |
| C13 | C8 | C2 | C9 | 179.7° | 180.0° |
| C13 | C8 | C2 | C1 | 35.6° | 0.0° |
| C13 | C8 | C9 | C10 | 0.3° | 0.0° |
| C13 | C8 | C9 | H5 | 179.7° | 180.0° |
| C8 | C13 | C12 | H7 | 179.7° | 180.0° |
| O1 | C4 | N3 | C3 | 178.3° | 179.9° |
| O1 | C4 | C5 | H1 | 0.7° | 0.0° |
| C4 | N3 | C3 | N2 | 179.1° | 180.0° |
| N3 | C4 | C5 | H1 | 178.8° | 179.7° |
| N5 | C11 | C10 | C9 | 179.8° | 179.8° |
| N5 | C11 | C10 | H6 | 0.2° | 0.3° |
| N5 | C11 | C12 | H7 | 0.1° | 0.2° |
| C11 | N5 | H14 | H15 | 120.0° | 179.9° |
| N3 | C3 | N2 | N1 | 179.3° | 0.0° |
| N3 | C3 | N2 | H9 | 0.7° | 180.0° |
| N3 | C3 | N4 | H13 | 177.1° | 180.0° |
| C3 | N2 | N1 | C2 | 162.0° | 180.0° |
| C3 | N2 | N1 | H9 | 180.0° | 180.0° |
| N2 | C3 | N4 | H13 | 0.1° | 0.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | H6 | 180.0° | 179.9° |
| C11 | C10 | C9 | H5 | 179.8° | 180.0° |
| C10 | C11 | C12 | H7 | 179.8° | 180.0° |
| C10 | C11 | N5 | H14 | 0.2° | 0.1° |
| C10 | C11 | N5 | H15 | 120.2° | 180.0° |
| N1 | C2 | C8 | C1 | 180.0° | 180.0° |
| N1 | C2 | C8 | C9 | 35.8° | 0.0° |
| C2 | N1 | N2 | H9 | 18.0° | 0.0° |
| N1 | C2 | C1 | H10 | 180.0° | 90.0° |
| N1 | C2 | C1 | H11 | 60.0° | 30.0° |
| N1 | C2 | C1 | H12 | 60.0° | 150.0° |
| N2 | N1 | C2 | C8 | 171.1° | 180.0° |
| N2 | N1 | C2 | C1 | 8.9° | 0.0° |
| C2 | C8 | C9 | C10 | 180.0° | 180.0° |
| C2 | C8 | C9 | H5 | 0.0° | 0.0° |
| C2 | C8 | C13 | H8 | 0.3° | 0.0° |
| C8 | C2 | C1 | H10 | 0.0° | 90.1° |
| C8 | C2 | C1 | H11 | 120.0° | 150.0° |
| C8 | C2 | C1 | H12 | 120.0° | 30.0° |
| C9 | C8 | C2 | C1 | 144.2° | 180.0° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | H6 | 179.7° | 179.9° |
| C9 | C8 | C13 | H8 | 179.5° | 179.9° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
| H5 | C9 | C10 | H6 | 0.3° | 0.1° |
| H7 | C12 | C13 | H8 | 0.3° | 0.1° |
| H10 | C1 | H11 | H12 | 120.0° | 120.1° |
