A1DXV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C7 | sing | 1.40Å | 1.34Å | |
| C8 | C7 | sing | 1.55Å | 1.53Å | |
| C8 | C9 | sing | 1.55Å | 1.53Å | |
| C7 | F1 | sing | 1.40Å | 1.32Å | |
| C7 | C6 | sing | 1.54Å | 1.52Å | |
| O1 | C10 | sing | 1.43Å | 1.41Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | N4 | sing | 1.48Å | 1.46Å | |
| C6 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C5 | sing | 1.38Å | 1.41Å | |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| C5 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.45Å | Aromatic |
| C12 | C2 | doub | 1.34Å | 1.38Å | Aromatic |
| C11 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C2 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C7 | C8 | 114.4° | 110.9° |
| F2 | C7 | F1 | 107.1° | 110.6° |
| F2 | C7 | C6 | 113.1° | 110.7° |
| C7 | C8 | C9 | 103.4° | 101.7° |
| C8 | C7 | F1 | 111.3° | 110.7° |
| C8 | C7 | C6 | 103.6° | 103.0° |
| C7 | C8 | H9 | 110.9° | 111.0° |
| C7 | C8 | H8 | 111.0° | 111.0° |
| C8 | C9 | C10 | 113.5° | 110.4° |
| C8 | C9 | N4 | 105.1° | 104.8° |
| C9 | C8 | H9 | 110.9° | 111.0° |
| C9 | C8 | H8 | 111.0° | 111.0° |
| C8 | C9 | H10 | 108.4° | 110.4° |
| F1 | C7 | C6 | 107.2° | 110.7° |
| C7 | C6 | N4 | 107.0° | 107.2° |
| C7 | C6 | H6 | 110.1° | 109.8° |
| C7 | C6 | H7 | 110.1° | 110.0° |
| O1 | C10 | C9 | 109.2° | 109.5° |
| O1 | C10 | H11 | 109.5° | 109.4° |
| O1 | C10 | H12 | 109.5° | 109.5° |
| C10 | O1 | H13 | 109.5° | 114.0° |
| C10 | C9 | N4 | 112.1° | 110.4° |
| C9 | C10 | H11 | 109.5° | 109.5° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C10 | C9 | H10 | 108.3° | 110.3° |
| C9 | N4 | C6 | 109.7° | 108.6° |
| C9 | N4 | C5 | 117.8° | 111.0° |
| N4 | C9 | H10 | 109.3° | 110.5° |
| C6 | N4 | C5 | 116.6° | 111.0° |
| N4 | C6 | H6 | 110.1° | 109.9° |
| N4 | C6 | H7 | 110.1° | 109.9° |
| N4 | C5 | N3 | 117.6° | 120.8° |
| N4 | C5 | C11 | 124.0° | 120.9° |
| C13 | C12 | C11 | 128.8° | 126.6° |
| C13 | C12 | C2 | 124.0° | 126.6° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| C12 | C13 | H16 | 109.5° | 109.4° |
| C12 | C13 | H15 | 109.5° | 109.5° |
| N3 | C5 | C11 | 118.4° | 118.3° |
| C5 | N3 | C4 | 119.3° | 121.0° |
| C5 | C11 | C12 | 138.8° | 135.1° |
| C5 | C11 | C3 | 115.3° | 118.7° |
| N3 | C4 | N2 | 128.8° | 122.7° |
| N3 | C4 | H5 | 115.6° | 118.6° |
| C11 | C12 | C2 | 107.1° | 106.8° |
| C12 | C11 | C3 | 105.9° | 106.2° |
| C12 | C2 | C1 | 130.5° | 125.1° |
| C12 | C2 | N1 | 109.3° | 109.8° |
| C11 | C3 | N2 | 126.2° | 118.6° |
| C11 | C3 | N1 | 108.0° | 107.1° |
| C1 | C2 | N1 | 120.2° | 125.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | N1 | C3 | 109.6° | 110.1° |
| C2 | N1 | H4 | 125.2° | 125.0° |
| C4 | N2 | C3 | 112.0° | 120.7° |
| N2 | C4 | H5 | 115.6° | 118.7° |
| N2 | C3 | N1 | 125.8° | 134.3° |
| C3 | N1 | H4 | 125.2° | 124.9° |
| H14 | C13 | H16 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C13 | H15 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H6 | C6 | H7 | 109.5° | 109.8° |
| H9 | C8 | H8 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C7 | C8 | F1 | 121.5° | 123.2° |
| F2 | C7 | C8 | C6 | 123.5° | 118.5° |
| F2 | C7 | C8 | C9 | 155.9° | 154.1° |
| F2 | C7 | F1 | C6 | 121.7° | 123.1° |
| F2 | C7 | C6 | N4 | 146.9° | 140.9° |
| F2 | C7 | C6 | H6 | 27.2° | 21.4° |
| F2 | C7 | C6 | H7 | 93.5° | 99.6° |
| F2 | C7 | C8 | H9 | 85.1° | 87.8° |
| F2 | C7 | C8 | H8 | 36.9° | 36.0° |
| C7 | C8 | C9 | H9 | 119.0° | 118.1° |
| C7 | C8 | C9 | H8 | 119.0° | 118.1° |
| C8 | C7 | F1 | C6 | 112.7° | 113.6° |
| C7 | C8 | C9 | C10 | 153.8° | 155.9° |
| C7 | C8 | C9 | N4 | 31.0° | 37.1° |
| C8 | C7 | C6 | N4 | 22.5° | 22.3° |
| C8 | C7 | C6 | H6 | 97.1° | 97.2° |
| C8 | C7 | C6 | H7 | 142.1° | 141.8° |
| C7 | C8 | H9 | H8 | 122.8° | 123.9° |
| C7 | C8 | C9 | H10 | 85.8° | 81.9° |
| C9 | C8 | C7 | F1 | 82.5° | 82.7° |
| C9 | C8 | C7 | C6 | 32.4° | 35.6° |
| C8 | C9 | C10 | O1 | 55.6° | 53.6° |
| C8 | C9 | C10 | N4 | 118.9° | 115.4° |
| C8 | C9 | C10 | H10 | 120.4° | 122.2° |
| C8 | C9 | N4 | H10 | 116.2° | 118.9° |
| C8 | C9 | N4 | C6 | 17.6° | 24.1° |
| C8 | C9 | N4 | C5 | 154.2° | 146.3° |
| C8 | C9 | C10 | H11 | 175.5° | 173.6° |
| C8 | C9 | C10 | H12 | 64.4° | 66.5° |
| C9 | C8 | H9 | H8 | 122.8° | 123.8° |
| F1 | C7 | C6 | N4 | 95.3° | 96.1° |
| F1 | C7 | C6 | H6 | 145.0° | 144.4° |
| F1 | C7 | C6 | H7 | 24.3° | 23.4° |
| F1 | C7 | C8 | H9 | 36.5° | 35.4° |
| F1 | C7 | C8 | H8 | 158.4° | 159.2° |
| C7 | C6 | N4 | C9 | 3.2° | 1.0° |
| C7 | C6 | N4 | H6 | 119.6° | 119.4° |
| C7 | C6 | N4 | H7 | 119.6° | 119.6° |
| C7 | C6 | N4 | C5 | 134.1° | 123.3° |
| C7 | C6 | H6 | H7 | 121.1° | 121.2° |
| C6 | C7 | C8 | H9 | 151.4° | 153.7° |
| C6 | C7 | C8 | H8 | 86.6° | 82.5° |
| O1 | C10 | C9 | H11 | 119.9° | 120.0° |
| O1 | C10 | C9 | H12 | 119.9° | 120.1° |
| O1 | C10 | C9 | N4 | 174.4° | 61.8° |
| O1 | C10 | H11 | H12 | 120.1° | 120.0° |
| O1 | C10 | C9 | H10 | 64.9° | 175.8° |
| C10 | C9 | N4 | H10 | 120.1° | 122.3° |
| C10 | C9 | N4 | C6 | 141.3° | 142.9° |
| C10 | C9 | N4 | C5 | 82.1° | 94.8° |
| C9 | C10 | H11 | H12 | 120.1° | 120.0° |
| C10 | C9 | C8 | H9 | 87.2° | 85.9° |
| C10 | C9 | C8 | H8 | 34.8° | 37.8° |
| C9 | C10 | O1 | H13 | 180.0° | 180.0° |
| C9 | N4 | C6 | C5 | 137.2° | 122.3° |
| C9 | N4 | C5 | N3 | 5.2° | 0.7° |
| C9 | N4 | C5 | C11 | 177.0° | 179.3° |
| N4 | C9 | C10 | H11 | 65.6° | 58.2° |
| N4 | C9 | C10 | H12 | 54.5° | 178.1° |
| C9 | N4 | C6 | H6 | 116.5° | 120.4° |
| C9 | N4 | C6 | H7 | 122.8° | 118.6° |
| N4 | C9 | C8 | H9 | 150.0° | 155.2° |
| N4 | C9 | C8 | H8 | 88.0° | 81.0° |
| C6 | N4 | C5 | N3 | 138.9° | 120.1° |
| C6 | N4 | C5 | C11 | 43.3° | 59.8° |
| N4 | C6 | H6 | H7 | 121.1° | 121.1° |
| C6 | N4 | C9 | H10 | 98.6° | 94.8° |
| N4 | C5 | N3 | C11 | 178.0° | 180.0° |
| N4 | C5 | N3 | C4 | 180.0° | 179.5° |
| N4 | C5 | C11 | C12 | 0.0° | 0.3° |
| N4 | C5 | C11 | C3 | 179.9° | 180.0° |
| C5 | N4 | C6 | H6 | 106.3° | 117.3° |
| C5 | N4 | C6 | H7 | 14.4° | 3.7° |
| C5 | N4 | C9 | H10 | 38.0° | 27.5° |
| C13 | C12 | C11 | C5 | 0.2° | 0.3° |
| C13 | C12 | C11 | C2 | 179.8° | 180.0° |
| C13 | C12 | C11 | C3 | 179.9° | 180.0° |
| C13 | C12 | C2 | C1 | 0.7° | 0.1° |
| C13 | C12 | C2 | N1 | 179.4° | 179.9° |
| C12 | C13 | H14 | H16 | 120.0° | 119.9° |
| C12 | C13 | H14 | H15 | 120.0° | 120.0° |
| C12 | C13 | H16 | H15 | 120.0° | 120.0° |
| N3 | C5 | C11 | C12 | 177.8° | 179.7° |
| N3 | C5 | C11 | C3 | 2.1° | 0.0° |
| C5 | N3 | C4 | N2 | 1.0° | 0.8° |
| C5 | N3 | C4 | H5 | 179.0° | 179.7° |
| C11 | C5 | N3 | C4 | 2.1° | 0.5° |
| C5 | C11 | C12 | C3 | 179.9° | 179.7° |
| C5 | C11 | C12 | C2 | 179.9° | 179.7° |
| C5 | C11 | C3 | N2 | 1.2° | 0.2° |
| C5 | C11 | C3 | N1 | 179.4° | 179.8° |
| N3 | C4 | N2 | H5 | 180.0° | 179.5° |
| N3 | C4 | N2 | C3 | 0.0° | 0.5° |
| C11 | C12 | C2 | C1 | 179.1° | 180.0° |
| C11 | C12 | C2 | N1 | 0.4° | 0.0° |
| C12 | C11 | C3 | N2 | 178.8° | 180.0° |
| C12 | C11 | C3 | N1 | 0.6° | 0.0° |
| C11 | C12 | C13 | H14 | 89.9° | 90.0° |
| C11 | C12 | C13 | H16 | 150.1° | 150.1° |
| C11 | C12 | C13 | H15 | 30.2° | 30.0° |
| C2 | C12 | C11 | C3 | 0.1° | 0.0° |
| C12 | C2 | C1 | N1 | 178.6° | 180.0° |
| C12 | C2 | N1 | C3 | 0.8° | 0.0° |
| C2 | C12 | C13 | H14 | 89.9° | 90.0° |
| C2 | C12 | C13 | H16 | 30.1° | 29.9° |
| C2 | C12 | C13 | H15 | 150.1° | 150.0° |
| C12 | C2 | C1 | H1 | 89.2° | 90.0° |
| C12 | C2 | C1 | H2 | 150.8° | 150.0° |
| C12 | C2 | C1 | H3 | 30.8° | 30.0° |
| C12 | C2 | N1 | H4 | 179.2° | 179.9° |
| C11 | C3 | N1 | C2 | 0.9° | 0.0° |
| C11 | C3 | N2 | C4 | 0.1° | 0.0° |
| C11 | C3 | N2 | N1 | 179.3° | 180.0° |
| C11 | C3 | N1 | H4 | 179.1° | 179.9° |
| C1 | C2 | N1 | C3 | 179.7° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N1 | H4 | 0.3° | 0.0° |
| C2 | N1 | C3 | N2 | 178.5° | 180.0° |
| C2 | N1 | C3 | H4 | 180.0° | 179.9° |
| N1 | C2 | C1 | H1 | 89.4° | 89.9° |
| N1 | C2 | C1 | H2 | 30.6° | 30.0° |
| N1 | C2 | C1 | H3 | 150.6° | 150.0° |
| C4 | N2 | C3 | N1 | 179.4° | 179.9° |
| C3 | N2 | C4 | H5 | 180.0° | 180.0° |
| N2 | C3 | N1 | H4 | 1.5° | 0.1° |
| H14 | C13 | H16 | H15 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H11 | C10 | C9 | H10 | 55.0° | 64.2° |
| H11 | C10 | O1 | H13 | 60.1° | 60.0° |
| H12 | C10 | C9 | H10 | 175.2° | 55.8° |
| H12 | C10 | O1 | H13 | 60.0° | 59.9° |
| H9 | C8 | C9 | H10 | 33.2° | 36.3° |
| H8 | C8 | C9 | H10 | 155.2° | 160.0° |
