A1DOW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.55Å | 1.54Å | |
| C4 | C5 | sing | 1.54Å | 1.55Å | |
| C12 | C3 | sing | 1.54Å | 1.52Å | |
| C12 | C8 | sing | 1.54Å | 1.54Å | |
| C3 | N1 | sing | 1.49Å | 1.50Å | |
| F3 | C1 | sing | 1.40Å | 1.34Å | |
| N3 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | N2 | sing | 1.46Å | 1.47Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| N2 | C9 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.55Å | 1.55Å | |
| C10 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.71Å | |
| C1 | F2 | sing | 1.40Å | 1.34Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | F1 | sing | 1.40Å | 1.34Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | C6 | sing | 1.49Å | 1.48Å | |
| C6 | C7 | sing | 1.54Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 103.8° | 104.9° |
| C4 | C3 | C12 | 114.1° | 108.4° |
| C4 | C3 | N1 | 103.8° | 104.2° |
| C4 | C3 | H4 | 110.1° | 112.2° |
| C3 | C4 | H5 | 110.9° | 110.4° |
| C3 | C4 | H6 | 110.9° | 110.4° |
| C4 | C5 | C6 | 104.3° | 104.8° |
| C5 | C4 | H5 | 110.9° | 110.3° |
| C5 | C4 | H6 | 110.9° | 110.4° |
| C4 | C5 | H7 | 110.8° | 110.4° |
| C4 | C5 | H8 | 110.7° | 110.4° |
| C3 | C12 | C8 | 111.1° | 108.2° |
| C12 | C3 | N1 | 107.5° | 107.2° |
| C12 | C3 | H4 | 110.4° | 112.1° |
| C3 | C12 | H15 | 109.1° | 109.6° |
| C3 | C12 | H16 | 109.0° | 109.5° |
| C12 | C8 | N2 | 112.3° | 109.2° |
| C12 | C8 | C7 | 111.1° | 109.6° |
| C12 | C8 | H12 | 106.8° | 109.7° |
| C8 | C12 | H15 | 109.0° | 110.3° |
| C8 | C12 | H16 | 109.1° | 109.5° |
| C3 | N1 | C2 | 117.2° | 111.0° |
| C3 | N1 | C6 | 100.8° | 103.5° |
| N1 | C3 | H4 | 110.7° | 112.2° |
| F3 | C1 | F2 | 107.9° | 109.4° |
| F3 | C1 | C2 | 111.3° | 109.4° |
| F3 | C1 | F1 | 107.3° | 109.5° |
| C11 | N3 | N2 | 106.8° | 108.3° |
| N3 | C11 | C10 | 109.5° | 108.2° |
| N3 | C11 | H14 | 125.2° | 125.9° |
| N3 | N2 | C8 | 119.8° | 126.0° |
| N3 | N2 | C9 | 109.9° | 107.9° |
| C11 | C10 | C9 | 107.3° | 107.9° |
| C11 | C10 | CL1 | 124.4° | 126.1° |
| C10 | C11 | H14 | 125.3° | 125.8° |
| N2 | C8 | C7 | 111.7° | 109.4° |
| C8 | N2 | C9 | 130.3° | 126.1° |
| N2 | C8 | H12 | 107.6° | 109.5° |
| C8 | C7 | C6 | 110.5° | 108.9° |
| C8 | C7 | H10 | 109.2° | 109.5° |
| C8 | C7 | H11 | 109.2° | 109.6° |
| C7 | C8 | H12 | 106.9° | 109.4° |
| N2 | C9 | C10 | 106.5° | 107.7° |
| N2 | C9 | H13 | 126.7° | 126.1° |
| C5 | C6 | N1 | 103.5° | 104.2° |
| C5 | C6 | C7 | 113.6° | 107.8° |
| C6 | C5 | H7 | 110.7° | 110.4° |
| C6 | C5 | H8 | 110.8° | 110.3° |
| C5 | C6 | H9 | 109.8° | 112.2° |
| C9 | C10 | CL1 | 128.3° | 126.0° |
| C10 | C9 | H13 | 126.7° | 126.1° |
| F2 | C1 | C2 | 111.7° | 109.5° |
| F2 | C1 | F1 | 107.7° | 109.5° |
| C2 | C1 | F1 | 110.8° | 109.5° |
| C1 | C2 | N1 | 115.3° | 109.5° |
| C1 | C2 | H1 | 108.0° | 109.5° |
| C1 | C2 | H2 | 108.0° | 109.4° |
| C2 | N1 | C6 | 111.5° | 111.0° |
| N1 | C2 | H1 | 108.0° | 109.5° |
| N1 | C2 | H2 | 108.0° | 109.5° |
| N1 | C6 | C7 | 108.7° | 107.3° |
| N1 | C6 | H9 | 110.8° | 112.3° |
| C7 | C6 | H9 | 110.3° | 112.6° |
| C6 | C7 | H10 | 109.2° | 109.6° |
| C6 | C7 | H11 | 109.2° | 109.6° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.4° | 110.4° |
| H7 | C5 | H8 | 109.5° | 110.4° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H5 | 119.1° | 118.8° |
| C3 | C4 | C5 | H6 | 119.1° | 118.9° |
| C4 | C3 | C12 | N1 | 114.6° | 111.9° |
| C4 | C3 | C12 | H4 | 124.6° | 124.4° |
| C4 | C3 | C12 | C8 | 52.4° | 47.3° |
| C4 | C3 | N1 | H4 | 118.2° | 121.7° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | N1 | C2 | 74.1° | 77.5° |
| C4 | C3 | N1 | C6 | 47.0° | 41.6° |
| C3 | C4 | H5 | H6 | 122.6° | 122.3° |
| C3 | C4 | C5 | H7 | 118.8° | 118.9° |
| C3 | C4 | C5 | H8 | 119.6° | 118.9° |
| C4 | C3 | C12 | H15 | 172.7° | 167.7° |
| C4 | C3 | C12 | H16 | 67.8° | 72.0° |
| C5 | C4 | C3 | C12 | 87.9° | 88.7° |
| C5 | C4 | C3 | N1 | 28.8° | 25.2° |
| C4 | C5 | C6 | H7 | 119.2° | 118.9° |
| C4 | C5 | C6 | H8 | 119.2° | 118.8° |
| C4 | C5 | C6 | N1 | 28.3° | 25.2° |
| C4 | C5 | C6 | C7 | 89.4° | 88.6° |
| C5 | C4 | C3 | H4 | 147.3° | 146.9° |
| C5 | C4 | H5 | H6 | 122.7° | 122.3° |
| C4 | C5 | H7 | H8 | 122.4° | 122.3° |
| C4 | C5 | C6 | H9 | 146.6° | 146.9° |
| C3 | C12 | C8 | H15 | 120.2° | 119.9° |
| C3 | C12 | C8 | H16 | 120.2° | 119.3° |
| C12 | C3 | N1 | H4 | 120.6° | 123.6° |
| C3 | C12 | C8 | N2 | 172.1° | 174.4° |
| C3 | C12 | C8 | C7 | 46.1° | 54.5° |
| C12 | C3 | N1 | C2 | 164.6° | 167.7° |
| C12 | C3 | N1 | C6 | 74.2° | 73.1° |
| C12 | C3 | C4 | H5 | 31.2° | 30.0° |
| C12 | C3 | C4 | H6 | 153.0° | 152.4° |
| C3 | C12 | C8 | H12 | 70.1° | 65.7° |
| C3 | C12 | H15 | H16 | 119.3° | 120.2° |
| C8 | C12 | C3 | N1 | 62.1° | 64.6° |
| C12 | C8 | N2 | N3 | 125.3° | 144.7° |
| C12 | C8 | N2 | C7 | 125.6° | 120.0° |
| C12 | C8 | N2 | H12 | 117.3° | 120.1° |
| C12 | C8 | C7 | H12 | 116.2° | 120.3° |
| C12 | C8 | N2 | C9 | 55.4° | 35.0° |
| C12 | C8 | C7 | C6 | 45.3° | 54.3° |
| C8 | C12 | C3 | H4 | 177.1° | 171.8° |
| C12 | C8 | C7 | H10 | 74.8° | 174.2° |
| C12 | C8 | C7 | H11 | 165.4° | 65.6° |
| C8 | C12 | H15 | H16 | 119.3° | 120.7° |
| C3 | N1 | C6 | C5 | 46.4° | 41.6° |
| C3 | N1 | C2 | C1 | 62.7° | 75.5° |
| C3 | N1 | C2 | C6 | 115.4° | 114.5° |
| C3 | N1 | C6 | C7 | 74.6° | 72.5° |
| C3 | N1 | C2 | H1 | 58.1° | 44.5° |
| C3 | N1 | C2 | H2 | 176.4° | 164.5° |
| N1 | C3 | C4 | H5 | 147.9° | 144.0° |
| N1 | C3 | C4 | H6 | 90.3° | 93.7° |
| C3 | N1 | C6 | H9 | 164.1° | 163.3° |
| N1 | C3 | C12 | H15 | 58.1° | 55.7° |
| N1 | C3 | C12 | H16 | 177.6° | 176.1° |
| F3 | C1 | F2 | C2 | 122.6° | 119.9° |
| F3 | C1 | F2 | F1 | 115.5° | 120.0° |
| F3 | C1 | C2 | F1 | 119.3° | 120.0° |
| F3 | C1 | C2 | N1 | 79.5° | 60.0° |
| F3 | C1 | C2 | H1 | 41.3° | 60.1° |
| F3 | C1 | C2 | H2 | 159.6° | 180.0° |
| N3 | C11 | C10 | H14 | 180.0° | 179.7° |
| C11 | N3 | N2 | C8 | 179.6° | 179.8° |
| C11 | N3 | N2 | C9 | 0.1° | 0.4° |
| N3 | C11 | C10 | C9 | 0.3° | 0.3° |
| N3 | C11 | C10 | CL1 | 180.0° | 179.7° |
| N2 | N3 | C11 | C10 | 0.3° | 0.4° |
| N3 | N2 | C8 | C9 | 179.3° | 179.7° |
| N3 | N2 | C8 | C7 | 109.1° | 95.3° |
| N3 | N2 | C9 | C10 | 0.1° | 0.2° |
| N3 | N2 | C8 | H12 | 8.0° | 24.6° |
| N3 | N2 | C9 | H13 | 180.0° | 179.8° |
| N2 | N3 | C11 | H14 | 179.7° | 179.9° |
| C11 | C10 | C9 | N2 | 0.2° | 0.0° |
| C11 | C10 | C9 | CL1 | 179.7° | 180.0° |
| C11 | C10 | C9 | H13 | 179.8° | 179.9° |
| N2 | C8 | C7 | H12 | 117.5° | 119.9° |
| C8 | N2 | C9 | C10 | 179.3° | 180.0° |
| N2 | C8 | C7 | C6 | 171.6° | 174.1° |
| N2 | C8 | C7 | H10 | 51.5° | 66.1° |
| N2 | C8 | C7 | H11 | 68.2° | 54.2° |
| C8 | N2 | C9 | H13 | 0.6° | 0.0° |
| N2 | C8 | C12 | H15 | 51.8° | 54.5° |
| N2 | C8 | C12 | H16 | 67.7° | 66.3° |
| C7 | C8 | N2 | C9 | 70.2° | 85.0° |
| C8 | C7 | C6 | C5 | 52.8° | 47.6° |
| C8 | C7 | C6 | N1 | 61.8° | 64.1° |
| C8 | C7 | C6 | H10 | 120.2° | 119.8° |
| C8 | C7 | C6 | H11 | 120.1° | 119.9° |
| C8 | C7 | C6 | H9 | 176.6° | 171.9° |
| C8 | C7 | H10 | H11 | 119.5° | 120.3° |
| C7 | C8 | C12 | H15 | 74.2° | 65.4° |
| C7 | C8 | C12 | H16 | 166.3° | 173.8° |
| N2 | C9 | C10 | H13 | 180.0° | 180.0° |
| N2 | C9 | C10 | CL1 | 179.9° | 180.0° |
| C9 | N2 | C8 | H12 | 172.7° | 155.1° |
| C5 | C6 | N1 | C2 | 78.7° | 77.5° |
| C5 | C6 | N1 | C7 | 121.1° | 114.1° |
| C5 | C6 | N1 | H9 | 117.6° | 121.7° |
| C5 | C6 | C7 | H9 | 123.8° | 124.3° |
| C6 | C5 | C4 | H5 | 119.5° | 118.9° |
| C6 | C5 | C4 | H6 | 118.7° | 118.8° |
| C6 | C5 | H7 | H8 | 122.4° | 122.3° |
| C5 | C6 | C7 | H10 | 173.0° | 72.2° |
| C5 | C6 | C7 | H11 | 67.3° | 167.6° |
| C9 | C10 | C11 | H14 | 179.7° | 180.0° |
| CL1 | C10 | C9 | H13 | 0.1° | 0.0° |
| CL1 | C10 | C11 | H14 | 0.0° | 0.0° |
| F2 | C1 | C2 | F1 | 120.0° | 120.1° |
| F2 | C1 | C2 | N1 | 41.1° | 60.0° |
| F2 | C1 | C2 | H1 | 162.0° | 180.0° |
| F2 | C1 | C2 | H2 | 79.7° | 60.1° |
| C1 | C2 | N1 | H1 | 120.9° | 120.0° |
| C1 | C2 | N1 | H2 | 120.9° | 120.0° |
| C1 | C2 | N1 | C6 | 178.2° | 170.0° |
| C1 | C2 | H1 | H2 | 117.4° | 119.9° |
| F1 | C1 | C2 | N1 | 161.2° | 180.0° |
| F1 | C1 | C2 | H1 | 78.0° | 59.9° |
| F1 | C1 | C2 | H2 | 40.3° | 60.0° |
| C2 | N1 | C6 | C7 | 160.2° | 168.3° |
| N1 | C2 | H1 | H2 | 117.3° | 120.0° |
| C2 | N1 | C3 | H4 | 44.0° | 44.2° |
| C2 | N1 | C6 | H9 | 38.9° | 44.1° |
| N1 | C6 | C7 | H9 | 121.6° | 124.0° |
| C6 | N1 | C2 | H1 | 57.3° | 70.0° |
| C6 | N1 | C2 | H2 | 60.9° | 50.0° |
| C6 | N1 | C3 | H4 | 165.2° | 163.3° |
| N1 | C6 | C5 | H7 | 147.5° | 144.1° |
| N1 | C6 | C5 | H8 | 90.8° | 93.7° |
| N1 | C6 | C7 | H10 | 58.3° | 176.1° |
| N1 | C6 | C7 | H11 | 178.1° | 55.9° |
| C7 | C6 | C5 | H7 | 29.8° | 30.3° |
| C7 | C6 | C5 | H8 | 151.5° | 152.6° |
| C6 | C7 | H10 | H11 | 119.5° | 120.3° |
| C6 | C7 | C8 | H12 | 70.9° | 66.0° |
| H4 | C3 | C4 | H5 | 93.5° | 94.3° |
| H4 | C3 | C4 | H6 | 28.2° | 28.0° |
| H4 | C3 | C12 | H15 | 62.7° | 67.9° |
| H4 | C3 | C12 | H16 | 56.9° | 52.5° |
| H5 | C4 | C5 | H7 | 0.3° | 0.0° |
| H5 | C4 | C5 | H8 | 121.3° | 122.3° |
| H6 | C4 | C5 | H7 | 122.2° | 122.3° |
| H6 | C4 | C5 | H8 | 0.5° | 0.0° |
| H7 | C5 | C6 | H9 | 94.2° | 94.2° |
| H8 | C5 | C6 | H9 | 27.5° | 28.0° |
| H9 | C6 | C7 | H10 | 63.3° | 52.1° |
| H9 | C6 | C7 | H11 | 56.5° | 68.1° |
| H10 | C7 | C8 | H12 | 169.0° | 53.9° |
| H11 | C7 | C8 | H12 | 49.3° | 174.1° |
| H12 | C8 | C12 | H15 | 169.6° | 174.5° |
| H12 | C8 | C12 | H16 | 50.1° | 53.6° |
