A1AWT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | N2 | sing | 1.29Å | 1.39Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.30Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| C3 | C5 | sing | 1.48Å | 1.47Å | |
| C3 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| F2 | C1 | sing | 1.40Å | 1.33Å | |
| F1 | C1 | sing | 1.40Å | 1.33Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| N4 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | F3 | sing | 1.40Å | 1.33Å | |
| C6 | N5 | sing | 1.39Å | 1.40Å | |
| C2 | C17 | sing | 1.53Å | 1.51Å | |
| N5 | C10 | sing | 1.35Å | 1.36Å | |
| O1 | C10 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | sing | 1.48Å | 1.50Å | |
| C11 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| O2 | C12 | sing | 1.35Å | 1.35Å | |
| O2 | C16 | sing | 1.43Å | 1.44Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | N6 | doub | 1.32Å | 1.32Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N6 | C13 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N3 | C4 | 107.3° | 110.0° |
| N3 | N2 | C3 | 107.6° | 109.6° |
| N3 | C4 | N1 | 110.6° | 107.6° |
| N3 | C4 | H1 | 124.7° | 126.3° |
| N2 | C3 | C5 | 122.6° | 126.5° |
| N2 | C3 | N1 | 109.4° | 107.0° |
| C8 | C9 | C5 | 119.1° | 119.2° |
| C9 | C8 | C7 | 120.1° | 118.6° |
| C9 | C8 | H4 | 119.9° | 120.7° |
| C8 | C9 | H5 | 120.5° | 120.4° |
| C9 | C5 | C3 | 119.9° | 119.7° |
| C9 | C5 | N4 | 121.8° | 120.6° |
| C5 | C9 | H5 | 120.5° | 120.4° |
| C4 | N1 | C3 | 105.1° | 105.9° |
| C4 | N1 | C2 | 123.1° | 127.1° |
| N1 | C4 | H1 | 124.7° | 126.2° |
| C5 | C3 | N1 | 128.0° | 126.5° |
| C3 | C5 | N4 | 118.3° | 119.7° |
| C3 | N1 | C2 | 131.8° | 127.1° |
| C8 | C7 | C6 | 117.3° | 119.3° |
| C8 | C7 | H3 | 121.3° | 120.3° |
| C7 | C8 | H4 | 119.9° | 120.7° |
| C5 | N4 | C6 | 118.4° | 121.5° |
| N1 | C2 | C1 | 112.7° | 109.5° |
| N1 | C2 | C17 | 111.5° | 109.4° |
| N1 | C2 | H14 | 107.8° | 109.5° |
| F2 | C1 | F1 | 107.3° | 109.5° |
| F2 | C1 | C2 | 111.7° | 109.5° |
| F2 | C1 | F3 | 107.3° | 109.5° |
| F1 | C1 | C2 | 112.0° | 109.4° |
| F1 | C1 | F3 | 107.0° | 109.5° |
| C7 | C6 | N4 | 123.3° | 120.7° |
| C7 | C6 | N5 | 123.3° | 119.7° |
| C6 | C7 | H3 | 121.3° | 120.3° |
| N4 | C6 | N5 | 113.4° | 119.6° |
| C2 | C1 | F3 | 111.3° | 109.5° |
| C1 | C2 | C17 | 110.3° | 109.5° |
| C1 | C2 | H14 | 107.2° | 109.5° |
| C6 | N5 | C10 | 128.2° | 120.0° |
| C6 | N5 | H15 | 115.9° | 120.0° |
| C2 | C17 | H11 | 109.5° | 109.5° |
| C2 | C17 | H12 | 109.5° | 109.5° |
| C2 | C17 | H13 | 109.5° | 109.5° |
| C17 | C2 | H14 | 107.1° | 109.5° |
| N5 | C10 | O1 | 123.7° | 120.0° |
| N5 | C10 | C11 | 115.9° | 120.0° |
| C10 | N5 | H15 | 115.9° | 120.0° |
| O1 | C10 | C11 | 120.3° | 120.0° |
| C10 | C11 | C15 | 119.7° | 120.6° |
| C10 | C11 | C12 | 123.6° | 120.6° |
| C15 | C11 | C12 | 116.7° | 118.8° |
| C11 | C15 | C14 | 120.1° | 118.3° |
| C11 | C15 | H7 | 119.9° | 120.8° |
| C11 | C12 | O2 | 117.7° | 119.8° |
| C11 | C12 | N6 | 123.7° | 120.4° |
| C12 | O2 | C16 | 117.5° | 117.0° |
| O2 | C12 | N6 | 118.5° | 119.8° |
| O2 | C16 | H8 | 109.5° | 109.5° |
| O2 | C16 | H9 | 109.5° | 109.5° |
| O2 | C16 | H10 | 109.5° | 109.5° |
| C15 | C14 | C13 | 118.1° | 119.5° |
| C15 | C14 | H2 | 120.9° | 120.3° |
| C14 | C15 | H7 | 120.0° | 120.8° |
| C12 | N6 | C13 | 117.6° | 121.8° |
| C14 | C13 | N6 | 123.7° | 121.2° |
| C13 | C14 | H2 | 121.0° | 120.3° |
| C14 | C13 | H6 | 118.2° | 119.4° |
| N6 | C13 | H6 | 118.1° | 119.4° |
| H8 | C16 | H9 | 109.4° | 109.4° |
| H8 | C16 | H10 | 109.5° | 109.4° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H11 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N3 | C4 | N1 | 0.2° | 0.4° |
| N3 | N2 | C3 | C5 | 179.6° | 180.0° |
| N3 | N2 | C3 | N1 | 0.5° | 0.3° |
| N2 | N3 | C4 | H1 | 179.8° | 179.8° |
| C4 | N3 | N2 | C3 | 0.2° | 0.4° |
| N3 | C4 | N1 | H1 | 180.0° | 179.8° |
| N3 | C4 | N1 | C3 | 0.5° | 0.2° |
| N3 | C4 | N1 | C2 | 179.1° | 179.7° |
| N2 | C3 | C5 | C9 | 16.9° | 6.2° |
| N2 | C3 | N1 | C4 | 0.6° | 0.0° |
| N2 | C3 | C5 | N1 | 178.9° | 179.7° |
| N2 | C3 | C5 | N4 | 162.6° | 174.0° |
| N2 | C3 | N1 | C2 | 179.0° | 180.0° |
| C8 | C9 | C5 | H5 | 180.0° | 179.9° |
| C8 | C9 | C5 | C3 | 179.8° | 179.8° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C8 | C9 | C5 | N4 | 0.3° | 0.1° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C9 | C8 | C7 | H3 | 179.8° | 180.0° |
| C9 | C5 | C3 | N4 | 179.5° | 179.8° |
| C9 | C5 | C3 | N1 | 164.3° | 174.1° |
| C5 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | C5 | N4 | C6 | 0.3° | 0.1° |
| C5 | C9 | C8 | H4 | 180.0° | 179.9° |
| C4 | N1 | C3 | C5 | 179.6° | 179.8° |
| C4 | N1 | C3 | C2 | 178.4° | 179.9° |
| C4 | N1 | C2 | C1 | 78.0° | 54.6° |
| C4 | N1 | C2 | C17 | 46.6° | 65.4° |
| C4 | N1 | C2 | H14 | 163.9° | 174.6° |
| C5 | C3 | N1 | C2 | 2.0° | 0.3° |
| C3 | C5 | N4 | C6 | 179.9° | 179.7° |
| C3 | C5 | C9 | H5 | 0.2° | 0.1° |
| N1 | C3 | C5 | N4 | 16.2° | 5.7° |
| C3 | N1 | C2 | C1 | 103.8° | 125.3° |
| C3 | N1 | C2 | C17 | 131.5° | 114.7° |
| C3 | N1 | C4 | H1 | 179.5° | 180.0° |
| C3 | N1 | C2 | H14 | 14.2° | 5.3° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | N4 | 0.1° | 0.0° |
| C8 | C7 | C6 | N5 | 179.9° | 179.9° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C5 | N4 | C6 | C7 | 0.1° | 0.1° |
| C5 | N4 | C6 | N5 | 179.6° | 180.0° |
| N4 | C5 | C9 | H5 | 179.7° | 180.0° |
| N1 | C2 | C1 | F2 | 59.1° | 60.0° |
| N1 | C2 | C1 | F1 | 61.3° | 180.0° |
| N1 | C2 | C1 | C17 | 125.3° | 119.9° |
| N1 | C2 | C1 | H14 | 118.4° | 120.0° |
| N1 | C2 | C1 | F3 | 179.0° | 60.0° |
| N1 | C2 | C17 | H14 | 117.7° | 120.0° |
| C2 | N1 | C4 | H1 | 0.9° | 0.1° |
| N1 | C2 | C17 | H11 | 180.0° | 60.0° |
| N1 | C2 | C17 | H12 | 60.0° | 180.0° |
| N1 | C2 | C17 | H13 | 60.0° | 60.0° |
| F2 | C1 | F1 | C2 | 122.9° | 120.0° |
| F2 | C1 | F1 | F3 | 114.9° | 120.0° |
| F2 | C1 | C2 | F3 | 120.0° | 120.0° |
| F2 | C1 | C2 | C17 | 175.6° | 59.9° |
| F2 | C1 | C2 | H14 | 59.3° | 180.0° |
| F1 | C1 | C2 | F3 | 119.7° | 120.0° |
| F1 | C1 | C2 | C17 | 64.0° | 60.0° |
| F1 | C1 | C2 | H14 | 179.7° | 60.0° |
| C7 | C6 | N4 | N5 | 179.8° | 179.9° |
| C7 | C6 | N5 | C10 | 5.5° | 174.4° |
| C6 | C7 | C8 | H4 | 179.8° | 179.9° |
| C7 | C6 | N5 | H15 | 174.6° | 5.6° |
| N4 | C6 | N5 | C10 | 174.3° | 5.7° |
| N4 | C6 | C7 | H3 | 179.9° | 180.0° |
| N4 | C6 | N5 | H15 | 5.6° | 174.4° |
| C1 | C2 | C17 | H14 | 116.3° | 120.1° |
| C1 | C2 | C17 | H11 | 54.0° | 59.9° |
| C1 | C2 | C17 | H12 | 174.0° | 60.1° |
| C1 | C2 | C17 | H13 | 66.1° | 180.0° |
| F3 | C1 | C2 | C17 | 55.7° | 180.0° |
| F3 | C1 | C2 | H14 | 60.6° | 60.0° |
| C6 | N5 | C10 | H15 | 180.0° | 180.0° |
| C6 | N5 | C10 | O1 | 4.1° | 5.6° |
| C6 | N5 | C10 | C11 | 173.7° | 174.3° |
| N5 | C6 | C7 | H3 | 0.1° | 0.0° |
| C2 | C17 | H11 | H12 | 120.0° | 120.0° |
| C2 | C17 | H11 | H13 | 120.0° | 120.0° |
| C2 | C17 | H12 | H13 | 120.0° | 120.0° |
| N5 | C10 | O1 | C11 | 177.7° | 180.0° |
| N5 | C10 | C11 | C15 | 167.0° | 0.0° |
| N5 | C10 | C11 | C12 | 12.5° | 179.5° |
| O1 | C10 | C11 | C15 | 15.1° | 180.0° |
| O1 | C10 | C11 | C12 | 165.3° | 0.5° |
| O1 | C10 | N5 | H15 | 176.0° | 174.3° |
| C10 | C11 | C15 | C12 | 179.6° | 179.5° |
| C10 | C11 | C12 | O2 | 0.5° | 0.5° |
| C10 | C11 | C15 | C14 | 179.9° | 180.0° |
| C10 | C11 | C12 | N6 | 179.8° | 179.7° |
| C10 | C11 | C15 | H7 | 0.0° | 0.0° |
| C11 | C10 | N5 | H15 | 6.3° | 5.7° |
| C15 | C11 | C12 | O2 | 179.9° | 180.0° |
| C11 | C15 | C14 | H7 | 180.0° | 180.0° |
| C15 | C11 | C12 | N6 | 0.6° | 0.7° |
| C11 | C15 | C14 | C13 | 0.0° | 0.0° |
| C11 | C15 | C14 | H2 | 180.0° | 179.7° |
| C11 | C12 | O2 | N6 | 179.3° | 179.2° |
| C11 | C12 | O2 | C16 | 177.8° | 180.0° |
| C12 | C11 | C15 | C14 | 0.3° | 0.5° |
| C11 | C12 | N6 | C13 | 0.5° | 0.5° |
| C12 | C11 | C15 | H7 | 179.6° | 179.5° |
| O2 | C12 | N6 | C13 | 179.8° | 179.7° |
| C12 | O2 | C16 | H8 | 180.0° | 180.0° |
| C12 | O2 | C16 | H9 | 60.0° | 60.0° |
| C12 | O2 | C16 | H10 | 60.0° | 60.0° |
| C16 | O2 | C12 | N6 | 1.5° | 0.7° |
| O2 | C16 | H8 | H9 | 120.0° | 120.0° |
| O2 | C16 | H8 | H10 | 120.0° | 120.0° |
| O2 | C16 | H9 | H10 | 120.0° | 120.0° |
| C15 | C14 | C13 | H2 | 180.0° | 179.8° |
| C15 | C14 | C13 | N6 | 0.1° | 0.2° |
| C15 | C14 | C13 | H6 | 179.9° | 179.7° |
| C12 | N6 | C13 | C14 | 0.1° | 0.0° |
| C12 | N6 | C13 | H6 | 179.9° | 180.0° |
| C14 | C13 | N6 | H6 | 180.0° | 180.0° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| N6 | C13 | C14 | H2 | 179.9° | 180.0° |
| H2 | C14 | C13 | H6 | 0.1° | 0.0° |
| H2 | C14 | C15 | H7 | 0.0° | 0.2° |
| H3 | C7 | C8 | H4 | 0.2° | 0.1° |
| H4 | C8 | C9 | H5 | 0.0° | 0.0° |
| H8 | C16 | H9 | H10 | 120.0° | 119.9° |
| H11 | C17 | H12 | H13 | 120.0° | 120.0° |
| H11 | C17 | C2 | H14 | 62.3° | 180.0° |
| H12 | C17 | C2 | H14 | 57.7° | 60.0° |
| H13 | C17 | C2 | H14 | 177.6° | 60.0° |
