A1DXT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | sing | 1.55Å | 1.54Å | |
| C3 | C4 | sing | 1.54Å | 1.54Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | N1 | sing | 1.34Å | 1.34Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | N2 | sing | 1.40Å | 1.40Å | |
| F2 | C16 | sing | 1.40Å | 1.33Å | |
| N2 | C11 | sing | 1.38Å | 1.39Å | |
| F3 | C16 | sing | 1.40Å | 1.33Å | |
| C16 | F1 | sing | 1.40Å | 1.33Å | |
| C16 | C15 | sing | 1.51Å | 1.49Å | |
| C11 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C17 | sing | 1.46Å | 1.44Å | Aromatic |
| C15 | C14 | doub | 1.34Å | 1.37Å | Aromatic |
| N3 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
| C17 | C13 | doub | 1.41Å | 1.42Å | Aromatic |
| C14 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.72Å | |
| C12 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 120.0° | 120.0° |
| C8 | C7 | C6 | 120.1° | 120.0° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C7 | C6 | C5 | 120.4° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C9 | C10 | C5 | 120.6° | 120.0° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C6 | C5 | C10 | 119.2° | 120.0° |
| C6 | C5 | C4 | 120.7° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C10 | C5 | C4 | 120.2° | 120.0° |
| C5 | C10 | H10 | 119.7° | 120.0° |
| C5 | C4 | C3 | 113.9° | 110.3° |
| C5 | C4 | N1 | 114.8° | 110.3° |
| C5 | C4 | H5 | 108.0° | 110.3° |
| C2 | C3 | C4 | 105.8° | 101.8° |
| C3 | C2 | C1 | 103.2° | 104.2° |
| C3 | C2 | H1 | 111.0° | 110.5° |
| C3 | C2 | H2 | 111.0° | 110.6° |
| C2 | C3 | H4 | 110.4° | 111.0° |
| C2 | C3 | H3 | 110.4° | 111.0° |
| C3 | C4 | N1 | 103.1° | 105.5° |
| C4 | C3 | H4 | 110.4° | 111.0° |
| C4 | C3 | H3 | 110.4° | 110.9° |
| C3 | C4 | H5 | 107.9° | 110.2° |
| C2 | C1 | N1 | 110.0° | 110.1° |
| C2 | C1 | O1 | 123.2° | 124.9° |
| C1 | C2 | H1 | 111.0° | 110.5° |
| C1 | C2 | H2 | 111.0° | 110.5° |
| C4 | N1 | C1 | 114.1° | 111.3° |
| C4 | N1 | N2 | 122.7° | 124.3° |
| N1 | C4 | H5 | 108.9° | 110.2° |
| N1 | C1 | O1 | 126.8° | 124.9° |
| C1 | N1 | N2 | 123.1° | 124.4° |
| N1 | N2 | C11 | 122.4° | 120.0° |
| N1 | N2 | H11 | 106.1° | 120.0° |
| F2 | C16 | F3 | 107.7° | 109.5° |
| F2 | C16 | F1 | 108.0° | 109.4° |
| F2 | C16 | C15 | 111.2° | 109.5° |
| N2 | C11 | N3 | 116.9° | 120.8° |
| N2 | C11 | C17 | 123.5° | 120.8° |
| C11 | N2 | H11 | 106.1° | 120.0° |
| F3 | C16 | F1 | 107.8° | 109.5° |
| F3 | C16 | C15 | 112.5° | 109.5° |
| F1 | C16 | C15 | 109.4° | 109.5° |
| C16 | C15 | C17 | 128.3° | 126.6° |
| C16 | C15 | C14 | 125.8° | 126.6° |
| N3 | C11 | C17 | 119.5° | 118.3° |
| C11 | N3 | C12 | 119.4° | 121.0° |
| C11 | C17 | C15 | 137.7° | 135.1° |
| C11 | C17 | C13 | 114.6° | 118.7° |
| C17 | C15 | C14 | 105.9° | 106.8° |
| C15 | C17 | C13 | 107.7° | 106.2° |
| C15 | C14 | N5 | 109.9° | 109.8° |
| C15 | C14 | H13 | 125.0° | 125.1° |
| N3 | C12 | CL1 | 116.4° | 118.7° |
| N3 | C12 | N4 | 127.8° | 122.7° |
| C17 | C13 | N5 | 106.8° | 107.2° |
| C17 | C13 | N4 | 126.4° | 118.6° |
| C14 | N5 | C13 | 109.6° | 110.0° |
| N5 | C14 | H13 | 125.1° | 125.1° |
| C14 | N5 | H12 | 125.2° | 125.0° |
| CL1 | C12 | N4 | 115.8° | 118.6° |
| C12 | N4 | C13 | 112.3° | 120.7° |
| N5 | C13 | N4 | 126.9° | 134.2° |
| C13 | N5 | H12 | 125.2° | 125.0° |
| H1 | C2 | H2 | 109.5° | 110.4° |
| H4 | C3 | H3 | 109.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.3° | 0.6° |
| C8 | C7 | C6 | C5 | 0.5° | 0.1° |
| C8 | C7 | C6 | H6 | 179.5° | 180.0° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.3° |
| C8 | C9 | C10 | H9 | 180.0° | 179.5° |
| C8 | C9 | C10 | C5 | 0.5° | 0.5° |
| C8 | C9 | C10 | H10 | 179.5° | 179.7° |
| C9 | C8 | C7 | H7 | 179.7° | 179.8° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 0.7° | 0.0° |
| C7 | C6 | C5 | C4 | 179.8° | 180.0° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C9 | C10 | C5 | C6 | 0.6° | 0.3° |
| C9 | C10 | C5 | H10 | 180.0° | 179.7° |
| C9 | C10 | C5 | C4 | 179.8° | 179.8° |
| C10 | C9 | C8 | H8 | 179.7° | 179.7° |
| C6 | C5 | C10 | C4 | 179.1° | 179.9° |
| C6 | C5 | C4 | C3 | 88.3° | 80.0° |
| C6 | C5 | C4 | N1 | 30.3° | 36.1° |
| C6 | C5 | C10 | H10 | 179.3° | 180.0° |
| C6 | C5 | C4 | H5 | 152.0° | 158.1° |
| C5 | C6 | C7 | H7 | 179.5° | 180.0° |
| C10 | C5 | C4 | C3 | 92.6° | 99.9° |
| C10 | C5 | C4 | N1 | 148.8° | 144.0° |
| C10 | C5 | C4 | H5 | 27.1° | 22.0° |
| C10 | C5 | C6 | H6 | 179.3° | 180.0° |
| C5 | C10 | C9 | H9 | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 143.9° | 144.4° |
| C5 | C4 | C3 | N1 | 125.1° | 119.0° |
| C5 | C4 | C3 | H5 | 119.8° | 122.0° |
| C5 | C4 | N1 | H5 | 121.2° | 122.0° |
| C5 | C4 | N1 | C1 | 137.6° | 136.0° |
| C5 | C4 | N1 | N2 | 45.0° | 43.7° |
| C4 | C5 | C10 | H10 | 0.2° | 0.1° |
| C5 | C4 | C3 | H4 | 96.6° | 97.4° |
| C5 | C4 | C3 | H3 | 24.5° | 26.3° |
| C4 | C5 | C6 | H6 | 0.2° | 0.1° |
| C2 | C3 | C4 | H4 | 119.4° | 118.2° |
| C2 | C3 | C4 | H3 | 119.4° | 118.1° |
| C3 | C2 | C1 | H1 | 119.0° | 118.7° |
| C3 | C2 | C1 | H2 | 119.0° | 118.8° |
| C2 | C3 | C4 | N1 | 18.9° | 25.4° |
| C3 | C2 | C1 | N1 | 10.6° | 16.3° |
| C3 | C2 | C1 | O1 | 168.5° | 163.5° |
| C3 | C2 | H1 | H2 | 122.9° | 122.6° |
| C2 | C3 | H4 | H3 | 121.7° | 123.8° |
| C2 | C3 | C4 | H5 | 96.2° | 93.6° |
| C4 | C3 | C2 | C1 | 18.0° | 24.8° |
| C3 | C4 | N1 | H5 | 114.3° | 118.9° |
| C3 | C4 | N1 | C1 | 13.2° | 17.0° |
| C3 | C4 | N1 | N2 | 169.4° | 162.8° |
| C4 | C3 | C2 | H1 | 137.0° | 94.0° |
| C4 | C3 | C2 | H2 | 101.0° | 143.5° |
| C4 | C3 | H4 | H3 | 121.7° | 123.7° |
| C2 | C1 | N1 | C4 | 1.7° | 0.4° |
| C2 | C1 | N1 | O1 | 179.1° | 179.8° |
| C2 | C1 | N1 | N2 | 179.1° | 179.4° |
| C1 | C2 | H1 | H2 | 122.9° | 122.6° |
| C1 | C2 | C3 | H4 | 137.4° | 143.0° |
| C1 | C2 | C3 | H3 | 101.4° | 93.3° |
| C4 | N1 | C1 | N2 | 177.4° | 179.7° |
| C4 | N1 | C1 | O1 | 179.2° | 179.9° |
| C4 | N1 | N2 | C11 | 90.4° | 105.3° |
| N1 | C4 | C3 | H4 | 138.3° | 143.6° |
| N1 | C4 | C3 | H3 | 100.6° | 92.8° |
| C4 | N1 | N2 | H11 | 31.4° | 74.8° |
| C1 | N1 | N2 | C11 | 86.8° | 75.0° |
| N1 | C1 | C2 | H1 | 129.6° | 102.4° |
| N1 | C1 | C2 | H2 | 108.4° | 135.0° |
| C1 | N1 | C4 | H5 | 101.2° | 101.9° |
| C1 | N1 | N2 | H11 | 151.4° | 104.9° |
| O1 | C1 | N1 | N2 | 1.8° | 0.4° |
| O1 | C1 | C2 | H1 | 49.5° | 77.8° |
| O1 | C1 | C2 | H2 | 72.5° | 44.8° |
| N1 | N2 | C11 | H11 | 121.8° | 179.9° |
| N1 | N2 | C11 | N3 | 2.0° | 0.1° |
| N1 | N2 | C11 | C17 | 178.1° | 180.0° |
| N2 | N1 | C4 | H5 | 76.3° | 78.3° |
| F2 | C16 | F3 | F1 | 116.3° | 120.0° |
| F2 | C16 | F3 | C15 | 122.9° | 120.0° |
| F2 | C16 | F1 | C15 | 121.1° | 120.0° |
| F2 | C16 | C15 | C17 | 51.9° | 60.0° |
| F2 | C16 | C15 | C14 | 126.3° | 120.0° |
| N2 | C11 | N3 | C17 | 179.9° | 179.9° |
| N2 | C11 | C17 | C15 | 0.0° | 0.0° |
| N2 | C11 | N3 | C12 | 179.8° | 180.0° |
| N2 | C11 | C17 | C13 | 179.8° | 179.9° |
| F3 | C16 | F1 | C15 | 122.7° | 120.0° |
| F3 | C16 | C15 | C17 | 69.1° | 60.0° |
| F3 | C16 | C15 | C14 | 112.8° | 120.0° |
| F1 | C16 | C15 | C17 | 171.1° | 180.0° |
| F1 | C16 | C15 | C14 | 7.1° | 0.0° |
| C16 | C15 | C17 | C11 | 0.9° | 0.0° |
| C16 | C15 | C17 | C14 | 178.5° | 180.0° |
| C16 | C15 | C17 | C13 | 179.3° | 180.0° |
| C16 | C15 | C14 | N5 | 179.6° | 180.0° |
| C16 | C15 | C14 | H13 | 0.4° | 0.1° |
| N3 | C11 | C17 | C15 | 179.9° | 179.9° |
| N3 | C11 | C17 | C13 | 0.1° | 0.0° |
| C11 | N3 | C12 | CL1 | 180.0° | 179.7° |
| C11 | N3 | C12 | N4 | 0.3° | 0.2° |
| N3 | C11 | N2 | H11 | 123.8° | 180.0° |
| C11 | C17 | C15 | C13 | 179.8° | 180.0° |
| C11 | C17 | C15 | C14 | 179.3° | 180.0° |
| C17 | C11 | N3 | C12 | 0.1° | 0.1° |
| C11 | C17 | C13 | N5 | 179.8° | 180.0° |
| C11 | C17 | C13 | N4 | 0.2° | 0.3° |
| C17 | C11 | N2 | H11 | 56.3° | 0.1° |
| C17 | C15 | C14 | N5 | 1.1° | 0.0° |
| C15 | C17 | C13 | N5 | 0.4° | 0.0° |
| C15 | C17 | C13 | N4 | 179.6° | 179.8° |
| C17 | C15 | C14 | H13 | 178.9° | 180.0° |
| C14 | C15 | C17 | C13 | 0.9° | 0.0° |
| C15 | C14 | N5 | H13 | 180.0° | 179.9° |
| C15 | C14 | N5 | C13 | 0.9° | 0.0° |
| C15 | C14 | N5 | H12 | 179.1° | 179.7° |
| N3 | C12 | CL1 | N4 | 179.8° | 179.6° |
| N3 | C12 | N4 | C13 | 0.5° | 0.5° |
| C17 | C13 | N5 | C14 | 0.3° | 0.0° |
| C17 | C13 | N4 | C12 | 0.5° | 0.5° |
| C17 | C13 | N5 | N4 | 180.0° | 179.7° |
| C17 | C13 | N5 | H12 | 179.7° | 179.7° |
| C14 | N5 | C13 | H12 | 180.0° | 179.7° |
| C14 | N5 | C13 | N4 | 179.7° | 179.7° |
| CL1 | C12 | N4 | C13 | 179.7° | 180.0° |
| C12 | N4 | C13 | N5 | 179.5° | 179.8° |
| C13 | N5 | C14 | H13 | 179.0° | 180.0° |
| N4 | C13 | N5 | H12 | 0.3° | 0.0° |
| H10 | C10 | C9 | H9 | 0.5° | 0.3° |
| H13 | C14 | N5 | H12 | 1.0° | 0.4° |
| H1 | C2 | C3 | H4 | 103.6° | 24.2° |
| H1 | C2 | C3 | H3 | 17.6° | 147.9° |
| H2 | C2 | C3 | H4 | 18.5° | 98.3° |
| H2 | C2 | C3 | H3 | 139.6° | 25.4° |
| H4 | C3 | C4 | H5 | 23.2° | 24.6° |
| H3 | C3 | C4 | H5 | 144.3° | 148.3° |
| H6 | C6 | C7 | H7 | 0.5° | 0.1° |
| H7 | C7 | C8 | H8 | 0.3° | 0.0° |
| H8 | C8 | C9 | H9 | 0.3° | 0.2° |
