A1ERX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C14 | doub | 1.21Å | 1.19Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.60Å | |
| C3 | C14 | sing | 1.52Å | 1.40Å | |
| C3 | C2 | sing | 1.54Å | 1.55Å | |
| C14 | N1 | sing | 1.37Å | 1.25Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| N1 | C7 | sing | 1.46Å | 1.46Å | |
| N1 | C6 | sing | 1.48Å | 1.38Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.61Å | |
| C6 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | O01 | sing | 1.43Å | 1.33Å | |
| C8 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| O01 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C14 | C3 | 119.8° | 123.3° |
| O2 | C14 | N1 | 123.0° | 123.4° |
| C3 | C4 | C5 | 107.9° | 109.7° |
| C4 | C3 | C14 | 109.1° | 107.4° |
| C4 | C3 | C2 | 108.3° | 108.1° |
| C3 | C4 | H1 | 109.9° | 109.5° |
| C3 | C4 | H2 | 109.8° | 109.5° |
| C4 | C3 | H15 | 110.2° | 111.0° |
| C4 | C5 | C6 | 107.0° | 109.9° |
| C5 | C4 | H1 | 109.8° | 109.2° |
| C5 | C4 | H2 | 109.8° | 109.6° |
| C4 | C5 | H3 | 110.1° | 109.4° |
| C4 | C5 | H4 | 110.1° | 109.4° |
| C14 | C3 | C2 | 106.8° | 107.4° |
| C3 | C14 | N1 | 117.3° | 113.3° |
| C14 | C3 | H15 | 112.3° | 111.1° |
| C3 | C2 | C1 | 106.7° | 109.5° |
| C3 | C2 | H13 | 110.2° | 109.3° |
| C3 | C2 | H14 | 110.2° | 109.5° |
| C2 | C3 | H15 | 110.1° | 111.6° |
| C14 | N1 | C7 | 122.1° | 123.2° |
| C14 | N1 | C6 | 117.6° | 113.5° |
| C5 | C6 | N1 | 110.5° | 108.1° |
| C5 | C6 | C1 | 108.4° | 108.6° |
| C6 | C5 | H3 | 110.1° | 109.1° |
| C6 | C5 | H4 | 110.1° | 109.6° |
| C5 | C6 | H5 | 109.7° | 110.5° |
| C7 | N1 | C6 | 120.3° | 123.3° |
| N1 | C7 | C8 | 110.5° | 109.5° |
| N1 | C7 | H6 | 109.2° | 109.5° |
| N1 | C7 | H7 | 109.2° | 109.5° |
| N1 | C6 | C1 | 105.6° | 108.0° |
| N1 | C6 | H5 | 112.4° | 110.6° |
| C7 | C8 | C13 | 119.9° | 120.0° |
| C7 | C8 | C9 | 120.2° | 120.0° |
| C8 | C7 | H6 | 109.2° | 109.5° |
| C8 | C7 | H7 | 109.2° | 109.4° |
| C2 | C1 | C6 | 107.8° | 109.8° |
| C2 | C1 | O01 | 109.0° | 109.4° |
| C2 | C1 | H10 | 108.1° | 109.4° |
| C1 | C2 | H13 | 110.2° | 109.5° |
| C1 | C2 | H14 | 110.1° | 109.5° |
| C6 | C1 | O01 | 110.5° | 109.4° |
| C1 | C6 | H5 | 110.0° | 111.0° |
| C6 | C1 | H10 | 109.0° | 109.4° |
| O01 | C1 | H10 | 112.1° | 109.4° |
| C1 | O01 | H17 | 109.5° | 114.0° |
| C13 | C8 | C9 | 119.8° | 120.0° |
| C8 | C13 | C12 | 120.3° | 120.0° |
| C8 | C13 | H9 | 119.8° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C8 | C9 | H16 | 119.9° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.0° |
| C12 | C13 | H9 | 119.8° | 120.0° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C9 | C10 | C11 | 119.2° | 120.0° |
| C9 | C10 | H8 | 120.4° | 120.0° |
| C10 | C9 | H16 | 119.8° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C11 | C10 | H8 | 120.4° | 120.0° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.4° | 109.4° |
| H6 | C7 | H7 | 109.4° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C14 | C3 | C4 | 122.6° | 121.8° |
| O2 | C14 | C3 | N1 | 180.0° | 180.0° |
| O2 | C14 | C3 | C2 | 120.6° | 122.1° |
| O2 | C14 | N1 | C7 | 0.5° | 0.0° |
| O2 | C14 | N1 | C6 | 179.9° | 179.7° |
| O2 | C14 | C3 | H15 | 0.2° | 0.3° |
| C3 | C4 | C5 | H1 | 119.8° | 120.0° |
| C3 | C4 | C5 | H2 | 119.7° | 120.2° |
| C4 | C3 | C14 | C2 | 116.8° | 116.1° |
| C4 | C3 | C14 | H15 | 122.5° | 121.5° |
| C4 | C3 | C2 | H15 | 120.5° | 122.3° |
| C4 | C3 | C14 | N1 | 57.4° | 58.1° |
| C3 | C4 | C5 | C6 | 2.3° | 0.7° |
| C4 | C3 | C2 | C1 | 66.2° | 60.5° |
| C3 | C4 | H1 | H2 | 120.7° | 120.0° |
| C3 | C4 | C5 | H3 | 117.4° | 120.5° |
| C3 | C4 | C5 | H4 | 121.9° | 119.7° |
| C4 | C3 | C2 | H13 | 174.2° | 59.4° |
| C4 | C3 | C2 | H14 | 53.3° | 179.4° |
| C5 | C4 | C3 | C14 | 52.6° | 54.8° |
| C5 | C4 | C3 | C2 | 63.2° | 60.8° |
| C4 | C5 | C6 | H3 | 119.6° | 120.0° |
| C4 | C5 | C6 | H4 | 119.6° | 120.3° |
| C4 | C5 | C6 | N1 | 49.8° | 57.3° |
| C4 | C5 | C6 | C1 | 65.5° | 59.6° |
| C5 | C4 | H1 | H2 | 120.7° | 120.0° |
| C4 | C5 | H3 | H4 | 121.1° | 119.8° |
| C4 | C5 | C6 | H5 | 174.3° | 178.4° |
| C5 | C4 | C3 | H15 | 176.3° | 176.5° |
| C14 | C3 | C2 | H15 | 122.1° | 122.0° |
| C3 | C14 | N1 | C7 | 179.5° | 180.0° |
| C3 | C14 | N1 | C6 | 0.1° | 0.3° |
| C14 | C3 | C2 | C1 | 51.1° | 55.1° |
| C14 | C3 | C4 | H1 | 172.4° | 65.0° |
| C14 | C3 | C4 | H2 | 67.1° | 175.1° |
| C14 | C3 | C2 | H13 | 68.5° | 175.1° |
| C14 | C3 | C2 | H14 | 170.7° | 65.0° |
| C2 | C3 | C14 | N1 | 59.4° | 58.0° |
| C3 | C2 | C1 | H13 | 119.6° | 119.9° |
| C3 | C2 | C1 | H14 | 119.5° | 120.1° |
| C3 | C2 | C1 | C6 | 2.9° | 0.4° |
| C3 | C2 | C1 | O01 | 122.9° | 120.4° |
| C2 | C3 | C4 | H1 | 56.5° | 179.4° |
| C2 | C3 | C4 | H2 | 177.1° | 59.4° |
| C3 | C2 | C1 | H10 | 114.9° | 119.7° |
| C3 | C2 | H13 | H14 | 121.3° | 120.0° |
| C14 | N1 | C6 | C5 | 56.4° | 58.4° |
| C14 | N1 | C7 | C6 | 179.5° | 179.7° |
| C14 | N1 | C7 | C8 | 127.1° | 89.8° |
| C14 | N1 | C6 | C1 | 60.7° | 58.9° |
| C14 | N1 | C6 | H5 | 179.3° | 179.5° |
| C14 | N1 | C7 | H6 | 112.7° | 30.2° |
| C14 | N1 | C7 | H7 | 7.0° | 150.3° |
| N1 | C14 | C3 | H15 | 179.8° | 179.7° |
| C5 | C6 | N1 | C7 | 124.1° | 121.4° |
| C5 | C6 | N1 | C1 | 117.0° | 117.3° |
| C5 | C6 | N1 | H5 | 123.0° | 121.1° |
| C5 | C6 | C1 | C2 | 62.3° | 59.7° |
| C5 | C6 | C1 | H5 | 120.0° | 121.7° |
| C5 | C6 | C1 | O01 | 56.8° | 60.4° |
| C6 | C5 | C4 | H1 | 122.0° | 120.7° |
| C6 | C5 | C4 | H2 | 117.5° | 119.5° |
| C6 | C5 | H3 | H4 | 121.2° | 119.9° |
| C5 | C6 | C1 | H10 | 179.5° | 179.8° |
| N1 | C7 | C8 | H6 | 120.2° | 120.0° |
| N1 | C7 | C8 | H7 | 120.2° | 120.0° |
| C7 | N1 | C6 | C1 | 118.9° | 121.3° |
| N1 | C7 | C8 | C13 | 70.0° | 90.0° |
| N1 | C7 | C8 | C9 | 109.7° | 90.2° |
| C7 | N1 | C6 | H5 | 1.1° | 0.3° |
| N1 | C7 | H6 | H7 | 119.6° | 120.0° |
| C6 | N1 | C7 | C8 | 52.4° | 90.0° |
| N1 | C6 | C1 | C2 | 56.2° | 57.2° |
| N1 | C6 | C1 | H5 | 121.6° | 121.3° |
| N1 | C6 | C1 | O01 | 175.3° | 177.3° |
| N1 | C6 | C5 | H3 | 169.4° | 177.3° |
| N1 | C6 | C5 | H4 | 69.9° | 63.0° |
| C6 | N1 | C7 | H6 | 67.7° | 150.0° |
| C6 | N1 | C7 | H7 | 172.6° | 30.0° |
| N1 | C6 | C1 | H10 | 61.0° | 62.9° |
| C7 | C8 | C13 | C9 | 179.7° | 179.7° |
| C7 | C8 | C13 | C12 | 179.7° | 180.0° |
| C7 | C8 | C9 | C10 | 179.7° | 180.0° |
| C8 | C7 | H6 | H7 | 119.5° | 120.0° |
| C7 | C8 | C13 | H9 | 0.3° | 0.0° |
| C7 | C8 | C9 | H16 | 0.3° | 0.0° |
| C2 | C1 | C6 | O01 | 119.1° | 120.1° |
| C2 | C1 | C6 | H10 | 117.2° | 120.1° |
| C2 | C1 | O01 | H10 | 119.7° | 119.9° |
| C2 | C1 | C6 | H5 | 177.7° | 178.6° |
| C1 | C2 | H13 | H14 | 121.3° | 120.0° |
| C1 | C2 | C3 | H15 | 173.2° | 177.1° |
| C2 | C1 | O01 | H17 | 180.0° | 59.7° |
| C6 | C1 | O01 | H10 | 121.9° | 119.8° |
| C1 | C6 | C5 | H3 | 54.1° | 60.3° |
| C1 | C6 | C5 | H4 | 174.8° | 179.9° |
| C6 | C1 | C2 | H13 | 122.4° | 119.5° |
| C6 | C1 | C2 | H14 | 116.7° | 120.5° |
| C6 | C1 | O01 | H17 | 61.6° | 179.9° |
| O01 | C1 | C6 | H5 | 63.2° | 61.3° |
| O01 | C1 | C2 | H13 | 117.5° | 0.5° |
| O01 | C1 | C2 | H14 | 3.4° | 119.5° |
| C8 | C13 | C12 | H9 | 180.0° | 180.0° |
| C13 | C8 | C9 | C10 | 0.1° | 0.3° |
| C8 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C8 | C7 | H6 | 169.9° | 30.0° |
| C13 | C8 | C7 | H7 | 50.2° | 150.0° |
| C8 | C13 | C12 | H12 | 179.9° | 179.9° |
| C13 | C8 | C9 | H16 | 179.9° | 179.7° |
| C9 | C8 | C13 | C12 | 0.0° | 0.2° |
| C8 | C9 | C10 | H16 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | C8 | C7 | H6 | 10.4° | 149.7° |
| C9 | C8 | C7 | H7 | 130.1° | 29.7° |
| C8 | C9 | C10 | H8 | 180.0° | 179.7° |
| C9 | C8 | C13 | H9 | 180.0° | 179.7° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.2° | 0.3° |
| C13 | C12 | C11 | H11 | 179.8° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C9 | C10 | C11 | H8 | 180.0° | 179.8° |
| C9 | C10 | C11 | H11 | 179.9° | 179.8° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | H8 | 179.9° | 180.0° |
| C11 | C12 | C13 | H9 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 179.8° | 179.9° |
| C11 | C10 | C9 | H16 | 180.0° | 179.9° |
| H1 | C4 | C5 | H3 | 2.4° | 119.5° |
| H1 | C4 | C5 | H4 | 118.3° | 0.3° |
| H1 | C4 | C3 | H15 | 63.9° | 56.7° |
| H2 | C4 | C5 | H3 | 122.9° | 0.3° |
| H2 | C4 | C5 | H4 | 2.2° | 120.2° |
| H2 | C4 | C3 | H15 | 56.6° | 63.3° |
| H3 | C5 | C6 | H5 | 66.1° | 61.6° |
| H4 | C5 | C6 | H5 | 54.6° | 58.1° |
| H5 | C6 | C1 | H10 | 60.5° | 58.5° |
| H8 | C10 | C11 | H11 | 0.1° | 0.0° |
| H8 | C10 | C9 | H16 | 0.0° | 0.3° |
| H9 | C13 | C12 | H12 | 0.1° | 0.1° |
| H10 | C1 | C2 | H13 | 4.7° | 120.4° |
| H10 | C1 | C2 | H14 | 125.6° | 0.4° |
| H10 | C1 | O01 | H17 | 60.3° | 60.2° |
| H11 | C11 | C12 | H12 | 0.2° | 0.1° |
| H13 | C2 | C3 | H15 | 53.7° | 62.9° |
| H14 | C2 | C3 | H15 | 67.2° | 57.1° |
