A1DVG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C7 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.46Å | 1.45Å | Aromatic |
| C12 | C11 | doub | 1.34Å | 1.37Å | Aromatic |
| N3 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C10 | doub | 1.42Å | 1.42Å | Aromatic |
| C11 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N5 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C5 | C4 | 120.8° | 120.9° |
| F1 | C5 | C6 | 120.3° | 120.7° |
| C4 | C5 | C6 | 119.0° | 118.4° |
| C5 | C4 | C3 | 118.5° | 119.2° |
| C5 | C4 | H4 | 120.7° | 120.4° |
| C5 | C6 | C7 | 118.3° | 119.1° |
| C5 | C6 | H5 | 120.8° | 120.4° |
| C4 | C3 | C2 | 122.1° | 119.6° |
| C4 | C3 | N2 | 122.5° | 120.8° |
| C3 | C4 | H4 | 120.7° | 120.5° |
| C6 | C7 | N2 | 123.3° | 120.8° |
| C7 | C6 | H5 | 120.9° | 120.5° |
| C6 | C7 | H6 | 118.4° | 119.6° |
| C2 | C3 | N2 | 115.4° | 119.6° |
| C3 | C2 | N1 | 110.8° | 109.5° |
| C3 | C2 | H3 | 109.2° | 109.5° |
| C3 | C2 | H2 | 109.1° | 109.5° |
| C3 | N2 | C7 | 118.4° | 121.8° |
| C2 | N1 | C1 | 125.4° | 120.0° |
| N1 | C2 | H3 | 109.1° | 109.5° |
| N1 | C2 | H2 | 109.2° | 109.5° |
| C2 | N1 | H1 | 117.3° | 120.0° |
| N2 | C7 | H6 | 118.3° | 119.6° |
| O1 | C1 | N1 | 123.1° | 120.1° |
| O1 | C1 | C8 | 120.9° | 120.0° |
| N1 | C1 | C8 | 115.9° | 120.0° |
| C1 | N1 | H1 | 117.3° | 120.1° |
| C1 | C8 | N3 | 119.5° | 120.9° |
| C1 | C8 | C13 | 121.5° | 120.9° |
| N3 | C8 | C13 | 119.0° | 118.2° |
| C8 | N3 | C9 | 119.3° | 121.1° |
| C8 | C13 | C12 | 137.9° | 135.3° |
| C8 | C13 | C10 | 114.9° | 118.6° |
| C13 | C12 | C11 | 107.3° | 106.9° |
| C12 | C13 | C10 | 107.2° | 106.1° |
| C13 | C12 | H10 | 126.4° | 126.6° |
| C12 | C11 | N5 | 108.5° | 110.0° |
| C12 | C11 | H9 | 125.7° | 125.0° |
| C11 | C12 | H10 | 126.3° | 126.6° |
| N3 | C9 | N4 | 128.6° | 122.9° |
| N3 | C9 | H7 | 115.7° | 118.6° |
| C13 | C10 | N5 | 106.4° | 107.0° |
| C13 | C10 | N4 | 126.3° | 118.5° |
| C11 | N5 | C10 | 110.7° | 110.0° |
| N5 | C11 | H9 | 125.8° | 125.0° |
| C11 | N5 | H8 | 124.6° | 125.0° |
| C9 | N4 | C10 | 112.0° | 120.8° |
| N4 | C9 | H7 | 115.7° | 118.6° |
| N5 | C10 | N4 | 127.3° | 134.5° |
| C10 | N5 | H8 | 124.7° | 125.0° |
| H3 | C2 | H2 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C5 | C4 | C6 | 179.9° | 180.0° |
| F1 | C5 | C4 | C3 | 179.8° | 180.0° |
| F1 | C5 | C6 | C7 | 179.8° | 180.0° |
| F1 | C5 | C4 | H4 | 0.2° | 0.0° |
| F1 | C5 | C6 | H5 | 0.2° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C3 | C2 | 179.9° | 180.0° |
| C5 | C4 | C3 | N2 | 0.1° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | N2 | 0.0° | 0.3° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C4 | C3 | C2 | N2 | 179.8° | 179.8° |
| C4 | C3 | C2 | N1 | 163.3° | 95.2° |
| C4 | C3 | N2 | C7 | 0.1° | 0.5° |
| C4 | C3 | C2 | H3 | 43.1° | 144.7° |
| C4 | C3 | C2 | H2 | 76.5° | 24.8° |
| C6 | C7 | N2 | C3 | 0.1° | 0.5° |
| C6 | C7 | N2 | H6 | 180.0° | 179.8° |
| C3 | C2 | N1 | H3 | 120.2° | 120.1° |
| C3 | C2 | N1 | H2 | 120.2° | 120.0° |
| C2 | C3 | N2 | C7 | 179.9° | 179.7° |
| C3 | C2 | N1 | C1 | 87.4° | 180.0° |
| C3 | C2 | H3 | H2 | 119.4° | 120.0° |
| C2 | C3 | C4 | H4 | 0.1° | 0.0° |
| C3 | C2 | N1 | H1 | 92.6° | 0.0° |
| N2 | C3 | C2 | N1 | 16.5° | 85.0° |
| N2 | C3 | C2 | H3 | 136.7° | 35.1° |
| N2 | C3 | C2 | H2 | 103.7° | 155.0° |
| N2 | C3 | C4 | H4 | 179.9° | 179.8° |
| C3 | N2 | C7 | H6 | 180.0° | 179.7° |
| C2 | N1 | C1 | O1 | 0.8° | 0.0° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | C8 | 179.0° | 180.0° |
| N1 | C2 | H3 | H2 | 119.4° | 120.0° |
| N2 | C7 | C6 | H5 | 180.0° | 179.8° |
| O1 | C1 | N1 | C8 | 178.2° | 180.0° |
| O1 | C1 | C8 | N3 | 157.9° | 180.0° |
| O1 | C1 | C8 | C13 | 23.3° | 0.1° |
| O1 | C1 | N1 | H1 | 179.2° | 179.9° |
| N1 | C1 | C8 | N3 | 23.8° | 0.0° |
| N1 | C1 | C8 | C13 | 155.0° | 180.0° |
| C1 | N1 | C2 | H3 | 152.4° | 60.0° |
| C1 | N1 | C2 | H2 | 32.8° | 60.0° |
| C1 | C8 | N3 | C13 | 178.8° | 180.0° |
| C1 | C8 | C13 | C12 | 1.2° | 0.2° |
| C1 | C8 | N3 | C9 | 179.3° | 180.0° |
| C1 | C8 | C13 | C10 | 179.2° | 180.0° |
| C8 | C1 | N1 | H1 | 1.0° | 0.0° |
| N3 | C8 | C13 | C12 | 180.0° | 179.7° |
| N3 | C8 | C13 | C10 | 0.4° | 0.0° |
| C8 | N3 | C9 | N4 | 0.5° | 0.2° |
| C8 | N3 | C9 | H7 | 179.5° | 179.8° |
| C8 | C13 | C12 | C10 | 179.7° | 179.8° |
| C8 | C13 | C12 | C11 | 179.7° | 179.7° |
| C13 | C8 | N3 | C9 | 0.5° | 0.0° |
| C8 | C13 | C10 | N5 | 179.7° | 179.8° |
| C8 | C13 | C10 | N4 | 0.2° | 0.3° |
| C8 | C13 | C12 | H10 | 0.3° | 0.2° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | N5 | 0.0° | 0.1° |
| C12 | C13 | C10 | N5 | 0.1° | 0.0° |
| C12 | C13 | C10 | N4 | 180.0° | 179.9° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C10 | 0.0° | 0.1° |
| C12 | C11 | N5 | H9 | 180.0° | 180.0° |
| C12 | C11 | N5 | C10 | 0.0° | 0.0° |
| C12 | C11 | N5 | H8 | 179.9° | 180.0° |
| N3 | C9 | N4 | H7 | 180.0° | 179.5° |
| N3 | C9 | N4 | C10 | 0.3° | 0.5° |
| C13 | C10 | N5 | C11 | 0.1° | 0.0° |
| C13 | C10 | N4 | C9 | 0.2° | 0.5° |
| C13 | C10 | N5 | N4 | 179.9° | 179.9° |
| C10 | C13 | C12 | H10 | 180.0° | 179.9° |
| C13 | C10 | N5 | H8 | 179.9° | 180.0° |
| C11 | N5 | C10 | H8 | 180.0° | 180.0° |
| C11 | N5 | C10 | N4 | 180.0° | 180.0° |
| N5 | C11 | C12 | H10 | 180.0° | 179.9° |
| C9 | N4 | C10 | N5 | 179.8° | 179.5° |
| C10 | N5 | C11 | H9 | 180.0° | 180.0° |
| C10 | N4 | C9 | H7 | 179.7° | 179.9° |
| N4 | C10 | N5 | H8 | 0.0° | 0.1° |
| H9 | C11 | C12 | H10 | 0.0° | 0.1° |
| H9 | C11 | N5 | H8 | 0.1° | 0.0° |
| H3 | C2 | N1 | H1 | 27.6° | 120.1° |
| H2 | C2 | N1 | H1 | 147.2° | 120.0° |
| H5 | C6 | C7 | H6 | 0.0° | 0.0° |
