A1A73
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C13 | sing | 1.74Å | 1.82Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.58Å | |
| C2 | C1 | sing | 1.53Å | 1.59Å | |
| C2 | C9 | sing | 1.53Å | 1.64Å | |
| C2 | N1 | sing | 1.47Å | 1.51Å | |
| O2 | C9 | sing | 1.43Å | 1.42Å | |
| N1 | C3 | sing | 1.38Å | 1.45Å | |
| C3 | C6 | doub | 1.40Å | 1.45Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.46Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.45Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.39Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C13 | C12 | 118.4° | 120.0° |
| CL1 | C13 | C14 | 119.3° | 120.0° |
| C13 | C12 | C11 | 118.5° | 120.0° |
| C12 | C13 | C14 | 122.3° | 120.0° |
| C13 | C12 | H13 | 120.8° | 120.0° |
| C12 | C11 | C10 | 121.7° | 120.0° |
| C12 | C11 | H12 | 119.2° | 120.0° |
| C11 | C12 | H13 | 120.8° | 120.0° |
| C13 | C14 | C15 | 118.3° | 120.0° |
| C13 | C14 | H14 | 120.9° | 120.0° |
| C11 | C10 | C15 | 117.7° | 120.0° |
| C11 | C10 | C9 | 120.6° | 120.0° |
| C10 | C11 | H12 | 119.1° | 120.0° |
| O1 | C1 | C2 | 110.5° | 109.5° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| O1 | C1 | H4 | 109.2° | 109.4° |
| O1 | C1 | H5 | 109.2° | 109.5° |
| C14 | C15 | C10 | 121.7° | 120.0° |
| C15 | C14 | H14 | 120.9° | 120.0° |
| C14 | C15 | H15 | 119.1° | 120.0° |
| C15 | C10 | C9 | 121.7° | 120.0° |
| C10 | C15 | H15 | 119.2° | 120.0° |
| C10 | C9 | C2 | 110.9° | 109.5° |
| C10 | C9 | O2 | 110.6° | 109.5° |
| C10 | C9 | H2 | 108.0° | 109.5° |
| C1 | C2 | C9 | 111.9° | 109.5° |
| C1 | C2 | N1 | 109.9° | 109.5° |
| C2 | C1 | H4 | 109.2° | 109.5° |
| C2 | C1 | H5 | 109.2° | 109.5° |
| C1 | C2 | H1 | 107.3° | 109.4° |
| C9 | C2 | N1 | 112.6° | 109.5° |
| C2 | C9 | O2 | 109.9° | 109.5° |
| C9 | C2 | H1 | 106.7° | 109.5° |
| C2 | C9 | H2 | 107.3° | 109.5° |
| C2 | N1 | C3 | 125.6° | 120.0° |
| N1 | C2 | H1 | 108.2° | 109.5° |
| C2 | N1 | H6 | 105.3° | 120.0° |
| O2 | C9 | H2 | 110.2° | 109.5° |
| C9 | O2 | H11 | 109.5° | 114.0° |
| N1 | C3 | C6 | 122.7° | 120.8° |
| N1 | C3 | N2 | 119.6° | 120.9° |
| C3 | N1 | H6 | 105.3° | 120.0° |
| C6 | C3 | N2 | 117.7° | 118.3° |
| C3 | C6 | C7 | 140.8° | 135.1° |
| C3 | C6 | C5 | 114.2° | 118.7° |
| C3 | N2 | C4 | 121.5° | 121.0° |
| C6 | C7 | C8 | 107.7° | 106.8° |
| C7 | C6 | C5 | 105.1° | 106.2° |
| C6 | C7 | H8 | 126.1° | 126.6° |
| C7 | C8 | N4 | 107.3° | 109.8° |
| C8 | C7 | H8 | 126.1° | 126.6° |
| C7 | C8 | H9 | 126.3° | 125.1° |
| C6 | C5 | N4 | 106.4° | 107.2° |
| C6 | C5 | N3 | 128.7° | 118.6° |
| N2 | C4 | N3 | 126.6° | 122.7° |
| N2 | C4 | H7 | 116.7° | 118.6° |
| C8 | N4 | C5 | 113.5° | 110.0° |
| N4 | C8 | H9 | 126.4° | 125.1° |
| C8 | N4 | H10 | 123.2° | 125.0° |
| C4 | N3 | C5 | 111.4° | 120.7° |
| N3 | C4 | H7 | 116.7° | 118.7° |
| N4 | C5 | N3 | 124.9° | 134.3° |
| C5 | N4 | H10 | 123.3° | 125.0° |
| H4 | C1 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C13 | C12 | C14 | 179.9° | 179.9° |
| CL1 | C13 | C12 | C11 | 179.9° | 180.0° |
| CL1 | C13 | C14 | C15 | 179.8° | 180.0° |
| CL1 | C13 | C12 | H13 | 0.1° | 0.1° |
| CL1 | C13 | C14 | H14 | 0.2° | 0.1° |
| C13 | C12 | C11 | H13 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C12 | C11 | H12 | 179.9° | 179.9° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.1° | 0.0° |
| C12 | C11 | C10 | C9 | 180.0° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.2° | 0.0° |
| C14 | C13 | C12 | H13 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 179.8° | 179.8° |
| C11 | C10 | C15 | C14 | 0.0° | 0.0° |
| C11 | C10 | C15 | C9 | 179.8° | 179.7° |
| C11 | C10 | C9 | C2 | 96.2° | 85.3° |
| C11 | C10 | C9 | O2 | 26.0° | 34.7° |
| C10 | C11 | C12 | H13 | 179.9° | 179.9° |
| C11 | C10 | C15 | H15 | 180.0° | 179.7° |
| C11 | C10 | C9 | H2 | 146.5° | 154.7° |
| O1 | C1 | C2 | H4 | 120.1° | 120.0° |
| O1 | C1 | C2 | H5 | 120.2° | 120.0° |
| O1 | C1 | C2 | C9 | 79.9° | 55.6° |
| O1 | C1 | C2 | N1 | 154.2° | 64.4° |
| O1 | C1 | H4 | H5 | 119.5° | 120.0° |
| O1 | C1 | C2 | H1 | 36.8° | 175.6° |
| C14 | C15 | C10 | H15 | 180.0° | 179.7° |
| C14 | C15 | C10 | C9 | 179.8° | 179.7° |
| C15 | C10 | C9 | C2 | 83.7° | 95.0° |
| C15 | C10 | C9 | O2 | 154.2° | 145.0° |
| C15 | C10 | C11 | H12 | 179.9° | 180.0° |
| C10 | C15 | C14 | H14 | 179.8° | 179.9° |
| C15 | C10 | C9 | H2 | 33.6° | 25.0° |
| C10 | C9 | C2 | C1 | 147.7° | 177.0° |
| C10 | C9 | C2 | O2 | 122.5° | 120.0° |
| C10 | C9 | C2 | H2 | 117.7° | 120.0° |
| C10 | C9 | C2 | N1 | 87.9° | 63.0° |
| C10 | C9 | O2 | H2 | 119.3° | 120.0° |
| C10 | C9 | C2 | H1 | 30.7° | 57.0° |
| C9 | C10 | C11 | H12 | 0.0° | 0.3° |
| C9 | C10 | C15 | H15 | 0.2° | 0.0° |
| C10 | C9 | O2 | H11 | 180.0° | 66.0° |
| C1 | C2 | C9 | N1 | 124.4° | 120.0° |
| C1 | C2 | C9 | H1 | 117.0° | 120.0° |
| C1 | C2 | N1 | H1 | 116.8° | 119.9° |
| C1 | C2 | C9 | O2 | 25.2° | 57.0° |
| C1 | C2 | N1 | C3 | 72.7° | 85.0° |
| C2 | C1 | O1 | H3 | 180.0° | 180.0° |
| C2 | C1 | H4 | H5 | 119.5° | 120.0° |
| C1 | C2 | C9 | H2 | 94.6° | 63.0° |
| C1 | C2 | N1 | H6 | 49.5° | 95.0° |
| C9 | C2 | N1 | H1 | 117.7° | 120.1° |
| C2 | C9 | O2 | H2 | 118.0° | 120.0° |
| C9 | C2 | N1 | C3 | 52.8° | 155.0° |
| C9 | C2 | C1 | H4 | 40.2° | 175.5° |
| C9 | C2 | C1 | H5 | 159.9° | 64.4° |
| C9 | C2 | N1 | H6 | 175.0° | 25.0° |
| C2 | C9 | O2 | H11 | 57.3° | 54.0° |
| N1 | C2 | C9 | O2 | 149.6° | 177.0° |
| C2 | N1 | C3 | H6 | 122.2° | 180.0° |
| C2 | N1 | C3 | C6 | 169.4° | 180.0° |
| C2 | N1 | C3 | N2 | 11.4° | 0.2° |
| N1 | C2 | C1 | H4 | 85.7° | 55.5° |
| N1 | C2 | C1 | H5 | 34.0° | 175.6° |
| N1 | C2 | C9 | H2 | 29.9° | 57.0° |
| O2 | C9 | C2 | H1 | 91.8° | 63.0° |
| N1 | C3 | C6 | N2 | 179.2° | 179.8° |
| N1 | C3 | C6 | C7 | 0.4° | 0.2° |
| N1 | C3 | C6 | C5 | 179.7° | 179.7° |
| N1 | C3 | N2 | C4 | 180.0° | 179.7° |
| C3 | N1 | C2 | H1 | 170.5° | 34.9° |
| C3 | C6 | C7 | C5 | 179.9° | 179.9° |
| C3 | C6 | C7 | C8 | 179.8° | 180.0° |
| C6 | C3 | N2 | C4 | 0.7° | 0.1° |
| C3 | C6 | C5 | N4 | 179.9° | 180.0° |
| C3 | C6 | C5 | N3 | 0.2° | 0.1° |
| C3 | C6 | C7 | H8 | 0.2° | 0.0° |
| C6 | C3 | N1 | H6 | 68.4° | 0.0° |
| N2 | C3 | C6 | C7 | 179.6° | 180.0° |
| N2 | C3 | C6 | C5 | 0.5° | 0.1° |
| C3 | N2 | C4 | N3 | 0.6° | 0.0° |
| C3 | N2 | C4 | H7 | 179.3° | 180.0° |
| N2 | C3 | N1 | H6 | 110.8° | 179.8° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | N4 | 0.2° | 0.0° |
| C7 | C6 | C5 | N4 | 0.0° | 0.0° |
| C7 | C6 | C5 | N3 | 179.9° | 180.0° |
| C6 | C7 | C8 | H9 | 179.8° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | N4 | H9 | 180.0° | 180.0° |
| C7 | C8 | N4 | C5 | 0.2° | 0.0° |
| C7 | C8 | N4 | H10 | 179.9° | 179.9° |
| C6 | C5 | N4 | C8 | 0.1° | 0.0° |
| C6 | C5 | N3 | C4 | 0.0° | 0.1° |
| C6 | C5 | N4 | N3 | 179.9° | 179.9° |
| C5 | C6 | C7 | H8 | 179.8° | 180.0° |
| C6 | C5 | N4 | H10 | 180.0° | 179.9° |
| N2 | C4 | N3 | H7 | 180.0° | 179.9° |
| N2 | C4 | N3 | C5 | 0.2° | 0.1° |
| C8 | N4 | C5 | H10 | 180.0° | 180.0° |
| C8 | N4 | C5 | N3 | 180.0° | 179.9° |
| N4 | C8 | C7 | H8 | 179.8° | 180.0° |
| C4 | N3 | C5 | N4 | 179.9° | 180.0° |
| C5 | N4 | C8 | H9 | 179.8° | 180.0° |
| C5 | N3 | C4 | H7 | 179.7° | 180.0° |
| N3 | C5 | N4 | H10 | 0.0° | 0.0° |
| H3 | O1 | C1 | H4 | 59.8° | 60.0° |
| H3 | O1 | C1 | H5 | 59.9° | 60.0° |
| H4 | C1 | C2 | H1 | 156.9° | 64.4° |
| H5 | C1 | C2 | H1 | 83.4° | 55.6° |
| H1 | C2 | C9 | H2 | 148.4° | 177.0° |
| H1 | C2 | N1 | H6 | 67.3° | 145.1° |
| H8 | C7 | C8 | H9 | 0.2° | 0.0° |
| H9 | C8 | N4 | H10 | 0.1° | 0.1° |
| H12 | C11 | C12 | H13 | 0.1° | 0.0° |
| H14 | C14 | C15 | H15 | 0.2° | 0.4° |
| H2 | C9 | O2 | H11 | 60.7° | 174.0° |
