A1A7P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.55Å | 1.55Å | |
| C3 | C4 | sing | 1.55Å | 1.55Å | |
| C2 | C1 | sing | 1.51Å | 1.55Å | |
| C4 | N1 | sing | 1.47Å | 1.52Å | |
| N1 | C1 | sing | 1.34Å | 1.42Å | |
| N1 | N2 | sing | 1.40Å | 1.37Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| F1 | C13 | sing | 1.35Å | 1.36Å | |
| N2 | C5 | sing | 1.38Å | 1.40Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C9 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C5 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.49Å | |
| C9 | N5 | doub | 1.33Å | 1.37Å | Aromatic |
| N3 | C6 | sing | 1.32Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | N5 | sing | 1.32Å | 1.38Å | Aromatic |
| C6 | N4 | doub | 1.32Å | 1.37Å | Aromatic |
| C7 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 106.6° | 101.8° |
| C3 | C2 | C1 | 106.3° | 104.2° |
| C2 | C3 | H4 | 110.2° | 110.9° |
| C2 | C3 | H3 | 110.2° | 111.0° |
| C3 | C2 | H1 | 110.3° | 110.5° |
| C3 | C2 | H2 | 110.3° | 110.5° |
| C3 | C4 | N1 | 106.5° | 105.5° |
| C4 | C3 | H4 | 110.2° | 110.9° |
| C4 | C3 | H3 | 110.2° | 111.0° |
| C3 | C4 | H6 | 110.2° | 110.3° |
| C3 | C4 | H5 | 110.2° | 110.3° |
| C2 | C1 | N1 | 109.1° | 110.1° |
| C2 | C1 | O1 | 127.1° | 125.0° |
| C1 | C2 | H1 | 110.3° | 110.4° |
| C1 | C2 | H2 | 110.3° | 110.5° |
| C4 | N1 | C1 | 111.3° | 111.3° |
| C4 | N1 | N2 | 123.2° | 124.3° |
| N1 | C4 | H6 | 110.2° | 110.2° |
| N1 | C4 | H5 | 110.2° | 110.2° |
| C1 | N1 | N2 | 125.5° | 124.4° |
| N1 | C1 | O1 | 123.8° | 124.9° |
| N1 | N2 | C5 | 120.1° | 120.0° |
| N1 | N2 | H7 | 106.7° | 120.0° |
| F1 | C13 | C12 | 117.5° | 120.5° |
| F1 | C13 | C9 | 121.9° | 120.5° |
| N2 | C5 | N3 | 115.2° | 120.6° |
| N2 | C5 | C8 | 122.5° | 120.6° |
| C5 | N2 | H7 | 106.8° | 120.0° |
| C13 | C12 | C11 | 118.1° | 118.5° |
| C12 | C13 | C9 | 120.6° | 119.0° |
| C13 | C12 | H12 | 120.9° | 120.8° |
| C12 | C11 | C10 | 121.4° | 119.4° |
| C11 | C12 | H12 | 120.9° | 120.7° |
| C12 | C11 | H11 | 119.3° | 120.3° |
| C13 | C9 | C8 | 122.5° | 119.7° |
| C13 | C9 | N5 | 119.5° | 120.5° |
| C11 | C10 | N5 | 120.9° | 120.9° |
| C11 | C10 | H10 | 119.6° | 119.5° |
| C10 | C11 | H11 | 119.3° | 120.3° |
| N3 | C5 | C8 | 122.3° | 118.7° |
| C5 | N3 | C6 | 117.9° | 120.8° |
| C5 | C8 | C9 | 126.7° | 120.9° |
| C5 | C8 | C7 | 116.3° | 118.2° |
| C8 | C9 | N5 | 117.9° | 119.7° |
| C9 | C8 | C7 | 117.0° | 120.9° |
| C9 | N5 | C10 | 119.4° | 121.6° |
| N3 | C6 | N4 | 122.0° | 122.2° |
| N3 | C6 | H8 | 119.0° | 119.0° |
| C8 | C7 | N4 | 122.0° | 119.0° |
| C8 | C7 | H9 | 119.0° | 120.6° |
| N5 | C10 | H10 | 119.5° | 119.5° |
| C6 | N4 | C7 | 119.7° | 121.1° |
| N4 | C6 | H8 | 119.0° | 118.9° |
| N4 | C7 | H9 | 119.0° | 120.4° |
| H4 | C3 | H3 | 109.5° | 110.9° |
| H1 | C2 | H2 | 109.5° | 110.6° |
| H6 | C4 | H5 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H4 | 119.6° | 118.1° |
| C2 | C3 | C4 | H3 | 119.5° | 118.2° |
| C3 | C2 | C1 | H1 | 119.5° | 118.6° |
| C3 | C2 | C1 | H2 | 119.5° | 118.7° |
| C2 | C3 | C4 | N1 | 5.1° | 25.4° |
| C3 | C2 | C1 | N1 | 2.1° | 16.3° |
| C3 | C2 | C1 | O1 | 176.4° | 163.7° |
| C2 | C3 | H4 | H3 | 121.3° | 123.8° |
| C3 | C2 | H1 | H2 | 121.5° | 122.7° |
| C2 | C3 | C4 | H6 | 114.4° | 93.5° |
| C2 | C3 | C4 | H5 | 124.7° | 144.4° |
| C4 | C3 | C2 | C1 | 4.4° | 24.8° |
| C3 | C4 | N1 | H6 | 119.5° | 119.0° |
| C3 | C4 | N1 | H5 | 119.5° | 119.0° |
| C3 | C4 | N1 | C1 | 4.1° | 17.0° |
| C3 | C4 | N1 | N2 | 177.8° | 163.0° |
| C4 | C3 | H4 | H3 | 121.3° | 123.8° |
| C4 | C3 | C2 | H1 | 123.9° | 143.4° |
| C4 | C3 | C2 | H2 | 115.1° | 93.8° |
| C3 | C4 | H6 | H5 | 121.4° | 122.0° |
| C2 | C1 | N1 | C4 | 1.3° | 0.3° |
| C2 | C1 | N1 | O1 | 178.5° | 180.0° |
| C2 | C1 | N1 | N2 | 179.3° | 179.6° |
| C1 | C2 | C3 | H4 | 124.0° | 142.9° |
| C1 | C2 | C3 | H3 | 115.1° | 93.3° |
| C1 | C2 | H1 | H2 | 121.5° | 122.6° |
| C4 | N1 | C1 | N2 | 178.1° | 179.9° |
| C4 | N1 | C1 | O1 | 179.7° | 179.7° |
| C4 | N1 | N2 | C5 | 100.1° | 105.0° |
| C4 | N1 | N2 | H7 | 21.4° | 74.7° |
| N1 | C4 | C3 | H4 | 124.7° | 143.5° |
| N1 | C4 | C3 | H3 | 114.4° | 92.7° |
| N1 | C4 | H6 | H5 | 121.4° | 121.9° |
| C1 | N1 | N2 | C5 | 77.8° | 74.9° |
| C1 | N1 | N2 | H7 | 160.7° | 105.3° |
| N1 | C1 | C2 | H1 | 121.5° | 134.9° |
| N1 | C1 | C2 | H2 | 117.4° | 102.4° |
| C1 | N1 | C4 | H6 | 115.4° | 102.0° |
| C1 | N1 | C4 | H5 | 123.6° | 136.0° |
| N2 | N1 | C1 | O1 | 2.2° | 0.4° |
| N1 | N2 | C5 | H7 | 121.5° | 179.7° |
| N1 | N2 | C5 | N3 | 1.7° | 6.5° |
| N1 | N2 | C5 | C8 | 178.9° | 173.6° |
| N2 | N1 | C4 | H6 | 62.7° | 78.1° |
| N2 | N1 | C4 | H5 | 58.3° | 43.9° |
| O1 | C1 | C2 | H1 | 56.9° | 45.1° |
| O1 | C1 | C2 | H2 | 64.1° | 77.6° |
| F1 | C13 | C12 | C9 | 179.5° | 180.0° |
| F1 | C13 | C12 | C11 | 179.6° | 180.0° |
| F1 | C13 | C9 | C8 | 1.4° | 0.0° |
| F1 | C13 | C9 | N5 | 179.7° | 179.8° |
| F1 | C13 | C12 | H12 | 0.4° | 0.0° |
| N2 | C5 | N3 | C8 | 179.4° | 179.9° |
| N2 | C5 | C8 | C9 | 0.7° | 0.1° |
| N2 | C5 | N3 | C6 | 179.0° | 179.9° |
| N2 | C5 | C8 | C7 | 179.4° | 179.8° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.6° | 0.2° |
| C12 | C13 | C9 | C8 | 179.1° | 180.0° |
| C12 | C13 | C9 | N5 | 0.9° | 0.3° |
| C13 | C12 | C11 | H11 | 179.4° | 180.0° |
| C11 | C12 | C13 | C9 | 0.9° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.8° |
| C12 | C11 | C10 | N5 | 0.3° | 0.2° |
| C12 | C11 | C10 | H10 | 179.8° | 179.7° |
| C13 | C9 | C8 | C5 | 46.4° | 131.6° |
| C13 | C9 | C8 | N5 | 178.3° | 179.7° |
| C13 | C9 | C8 | C7 | 134.9° | 48.7° |
| C13 | C9 | N5 | C10 | 0.5° | 0.3° |
| C9 | C13 | C12 | H12 | 179.1° | 179.9° |
| C11 | C10 | N5 | C9 | 0.2° | 0.0° |
| C11 | C10 | N5 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.4° | 179.8° |
| N3 | C5 | C8 | C9 | 179.9° | 180.0° |
| N3 | C5 | C8 | C7 | 1.2° | 0.3° |
| C5 | N3 | C6 | N4 | 1.1° | 0.0° |
| N3 | C5 | N2 | H7 | 119.8° | 173.3° |
| C5 | N3 | C6 | H8 | 178.9° | 179.8° |
| C5 | C8 | C9 | C7 | 178.7° | 179.7° |
| C5 | C8 | C9 | N5 | 135.3° | 48.2° |
| C8 | C5 | N3 | C6 | 1.6° | 0.0° |
| C5 | C8 | C7 | N4 | 0.2° | 0.6° |
| C8 | C5 | N2 | H7 | 59.6° | 6.6° |
| C5 | C8 | C7 | H9 | 179.7° | 180.0° |
| C8 | C9 | N5 | C10 | 178.8° | 180.0° |
| C9 | C8 | C7 | N4 | 179.1° | 179.7° |
| C9 | C8 | C7 | H9 | 0.9° | 0.3° |
| N5 | C9 | C8 | C7 | 43.4° | 131.5° |
| C9 | N5 | C10 | H10 | 179.8° | 179.9° |
| N3 | C6 | N4 | H8 | 180.0° | 179.7° |
| N3 | C6 | N4 | C7 | 0.2° | 0.3° |
| C8 | C7 | N4 | C6 | 0.3° | 0.6° |
| C8 | C7 | N4 | H9 | 180.0° | 179.5° |
| N5 | C10 | C11 | H11 | 179.7° | 180.0° |
| C6 | N4 | C7 | H9 | 179.8° | 180.0° |
| C7 | N4 | C6 | H8 | 179.8° | 180.0° |
| H4 | C3 | C2 | H1 | 116.6° | 98.5° |
| H4 | C3 | C2 | H2 | 4.5° | 24.3° |
| H4 | C3 | C4 | H6 | 5.2° | 24.6° |
| H4 | C3 | C4 | H5 | 115.8° | 97.5° |
| H3 | C3 | C2 | H1 | 4.4° | 25.3° |
| H3 | C3 | C2 | H2 | 125.4° | 148.0° |
| H3 | C3 | C4 | H6 | 126.1° | 148.3° |
| H3 | C3 | C4 | H5 | 5.1° | 26.3° |
| H12 | C12 | C11 | H11 | 0.6° | 0.0° |
| H10 | C10 | C11 | H11 | 0.3° | 0.1° |
