A1ES4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C7 | sing | 1.36Å | 1.36Å | |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.46Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.36Å | Aromatic |
| C14 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | O2 | sing | 1.43Å | 1.41Å | |
| C7 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 1.01Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.8° | 109.5° |
| C1 | C2 | N1 | 110.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.8° | 109.5° |
| C3 | C2 | N1 | 110.5° | 109.4° |
| C3 | C2 | H4 | 107.8° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | N1 | C4 | 111.8° | 111.0° |
| N1 | C2 | H4 | 108.3° | 109.5° |
| C2 | N1 | H8 | 108.9° | 110.9° |
| N1 | C4 | C5 | 111.3° | 109.5° |
| N1 | C4 | H10 | 109.0° | 109.5° |
| N1 | C4 | H9 | 109.0° | 109.4° |
| C4 | N1 | H8 | 108.9° | 111.0° |
| C4 | C5 | C6 | 107.2° | 109.5° |
| C4 | C5 | O2 | 109.8° | 109.4° |
| C5 | C4 | H10 | 109.0° | 109.5° |
| C5 | C4 | H9 | 109.0° | 109.5° |
| C4 | C5 | H11 | 109.7° | 109.5° |
| C5 | C6 | O1 | 105.2° | 109.5° |
| C6 | C5 | O2 | 108.8° | 109.5° |
| C6 | C5 | H11 | 109.9° | 109.5° |
| C5 | C6 | H12 | 110.5° | 109.5° |
| C5 | C6 | H13 | 110.5° | 109.5° |
| C6 | O1 | C7 | 117.5° | 117.0° |
| O1 | C6 | H12 | 110.5° | 109.5° |
| O1 | C6 | H13 | 110.5° | 109.5° |
| O1 | C7 | C8 | 125.0° | 120.2° |
| O1 | C7 | C12 | 115.4° | 120.3° |
| C7 | C8 | C9 | 119.8° | 120.3° |
| C8 | C7 | C12 | 119.7° | 119.5° |
| C7 | C8 | H14 | 120.1° | 119.9° |
| C8 | C9 | C10 | 122.2° | 120.7° |
| C9 | C8 | H14 | 120.1° | 119.8° |
| C8 | C9 | H15 | 118.9° | 119.6° |
| C9 | C10 | C11 | 117.5° | 120.1° |
| C9 | C10 | H16 | 121.2° | 120.0° |
| C10 | C9 | H15 | 118.9° | 119.7° |
| C10 | C11 | C12 | 121.6° | 119.5° |
| C10 | C11 | N2 | 131.0° | 133.4° |
| C11 | C10 | H16 | 121.3° | 120.0° |
| C11 | C12 | C13 | 106.9° | 106.1° |
| C11 | C12 | C7 | 119.1° | 120.0° |
| C12 | C11 | N2 | 107.4° | 107.2° |
| C12 | C13 | C14 | 106.9° | 107.0° |
| C13 | C12 | C7 | 134.0° | 133.9° |
| C12 | C13 | H17 | 126.6° | 126.6° |
| C13 | C14 | N2 | 109.9° | 109.9° |
| C14 | C13 | H17 | 126.6° | 126.5° |
| C13 | C14 | H18 | 125.0° | 125.1° |
| C14 | N2 | C11 | 109.0° | 109.9° |
| N2 | C14 | H18 | 125.1° | 125.0° |
| C14 | N2 | H19 | 125.5° | 125.0° |
| O2 | C5 | H11 | 111.3° | 109.5° |
| C5 | O2 | H20 | 109.5° | 114.0° |
| C11 | N2 | H19 | 125.5° | 125.1° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H10 | C4 | H9 | 109.5° | 109.4° |
| H12 | C6 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 123.5° | 120.0° |
| C1 | C2 | C3 | H4 | 118.3° | 120.1° |
| C1 | C2 | N1 | H4 | 117.9° | 120.0° |
| C1 | C2 | N1 | C4 | 173.5° | 155.1° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 59.9° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | N1 | H8 | 53.1° | 81.0° |
| C3 | C2 | N1 | H4 | 117.9° | 120.0° |
| C3 | C2 | N1 | C4 | 49.2° | 84.9° |
| C3 | C2 | C1 | H1 | 180.0° | 60.1° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 59.9° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.1° |
| C3 | C2 | N1 | H8 | 71.1° | 39.0° |
| C2 | N1 | C4 | H8 | 120.4° | 123.9° |
| C2 | N1 | C4 | C5 | 176.7° | 180.0° |
| N1 | C2 | C1 | H1 | 56.5° | 180.0° |
| N1 | C2 | C1 | H2 | 63.5° | 60.0° |
| N1 | C2 | C1 | H3 | 176.5° | 60.0° |
| N1 | C2 | C3 | H5 | 56.5° | 180.0° |
| N1 | C2 | C3 | H6 | 176.5° | 60.0° |
| N1 | C2 | C3 | H7 | 63.5° | 60.0° |
| C2 | N1 | C4 | H10 | 56.4° | 59.9° |
| C2 | N1 | C4 | H9 | 63.0° | 60.0° |
| N1 | C4 | C5 | H10 | 120.3° | 120.1° |
| N1 | C4 | C5 | H9 | 120.3° | 119.9° |
| N1 | C4 | C5 | C6 | 169.4° | 180.0° |
| N1 | C4 | C5 | O2 | 51.3° | 60.1° |
| C4 | N1 | C2 | H4 | 68.6° | 35.0° |
| N1 | C4 | H10 | H9 | 119.1° | 119.9° |
| N1 | C4 | C5 | H11 | 71.3° | 59.9° |
| C4 | C5 | C6 | O2 | 118.7° | 120.0° |
| C4 | C5 | C6 | H11 | 119.2° | 120.0° |
| C4 | C5 | C6 | O1 | 47.9° | 175.0° |
| C4 | C5 | O2 | H11 | 121.7° | 120.0° |
| C5 | C4 | H10 | H9 | 119.2° | 120.0° |
| C4 | C5 | C6 | H12 | 71.4° | 55.0° |
| C4 | C5 | C6 | H13 | 167.2° | 65.0° |
| C5 | C4 | N1 | H8 | 62.9° | 56.1° |
| C4 | C5 | O2 | H20 | 180.0° | 60.0° |
| C5 | C6 | O1 | H12 | 119.3° | 120.1° |
| C5 | C6 | O1 | H13 | 119.3° | 120.0° |
| C5 | C6 | O1 | C7 | 174.6° | 180.0° |
| C6 | C5 | O2 | H11 | 121.2° | 120.0° |
| C6 | C5 | C4 | H10 | 70.3° | 59.9° |
| C6 | C5 | C4 | H9 | 49.1° | 60.0° |
| C5 | C6 | H12 | H13 | 122.0° | 120.0° |
| C6 | C5 | O2 | H20 | 62.9° | 60.0° |
| C6 | O1 | C7 | C8 | 0.8° | 0.0° |
| O1 | C6 | C5 | O2 | 166.6° | 65.0° |
| C6 | O1 | C7 | C12 | 179.5° | 179.7° |
| O1 | C6 | C5 | H11 | 71.3° | 55.0° |
| O1 | C6 | H12 | H13 | 122.0° | 119.9° |
| O1 | C7 | C8 | C12 | 179.7° | 179.7° |
| O1 | C7 | C8 | C9 | 179.8° | 180.0° |
| O1 | C7 | C12 | C11 | 179.9° | 179.7° |
| O1 | C7 | C12 | C13 | 0.4° | 0.3° |
| C7 | O1 | C6 | H12 | 55.2° | 60.0° |
| C7 | O1 | C6 | H13 | 66.1° | 60.0° |
| O1 | C7 | C8 | H14 | 0.2° | 0.3° |
| C7 | C8 | C9 | H14 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.0° | 0.5° |
| C8 | C7 | C12 | C11 | 0.2° | 0.0° |
| C8 | C7 | C12 | C13 | 179.9° | 180.0° |
| C7 | C8 | C9 | H15 | 180.0° | 180.0° |
| C8 | C9 | C10 | H15 | 180.0° | 179.5° |
| C8 | C9 | C10 | C11 | 0.1° | 0.5° |
| C9 | C8 | C7 | C12 | 0.1° | 0.3° |
| C8 | C9 | C10 | H16 | 179.9° | 179.7° |
| C9 | C10 | C11 | H16 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.0° | 0.3° |
| C9 | C10 | C11 | N2 | 180.0° | 179.8° |
| C10 | C9 | C8 | H14 | 180.0° | 179.7° |
| C10 | C11 | C12 | N2 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | N2 | C14 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.2° | 0.0° |
| C11 | C10 | C9 | H15 | 179.9° | 180.0° |
| C10 | C11 | N2 | H19 | 0.0° | 0.1° |
| C11 | C12 | C13 | C7 | 179.7° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | N2 | C14 | 0.1° | 0.1° |
| C12 | C11 | C10 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | H17 | 179.9° | 180.0° |
| C12 | C11 | N2 | H19 | 180.0° | 180.0° |
| C12 | C13 | C14 | H17 | 180.0° | 180.0° |
| C12 | C13 | C14 | N2 | 0.1° | 0.0° |
| C13 | C12 | C11 | N2 | 0.1° | 0.1° |
| C12 | C13 | C14 | H18 | 179.9° | 180.0° |
| C13 | C14 | N2 | H18 | 180.0° | 180.0° |
| C14 | C13 | C12 | C7 | 179.8° | 180.0° |
| C13 | C14 | N2 | C11 | 0.0° | 0.1° |
| C13 | C14 | N2 | H19 | 179.9° | 180.0° |
| C14 | N2 | C11 | H19 | 180.0° | 179.9° |
| N2 | C14 | C13 | H17 | 179.9° | 179.9° |
| O2 | C5 | C4 | H10 | 171.6° | 60.0° |
| O2 | C5 | C4 | H9 | 68.9° | 180.0° |
| O2 | C5 | C6 | H12 | 47.3° | 175.0° |
| O2 | C5 | C6 | H13 | 74.1° | 55.0° |
| C7 | C12 | C11 | N2 | 179.9° | 180.0° |
| C7 | C12 | C13 | H17 | 0.2° | 0.1° |
| C12 | C7 | C8 | H14 | 179.8° | 180.0° |
| N2 | C11 | C10 | H16 | 0.0° | 0.0° |
| C11 | N2 | C14 | H18 | 180.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 61.7° | 60.0° |
| H2 | C1 | C2 | H4 | 178.3° | 60.0° |
| H3 | C1 | C2 | H4 | 58.3° | 180.0° |
| H16 | C10 | C9 | H15 | 0.1° | 0.2° |
| H17 | C13 | C14 | H18 | 0.1° | 0.0° |
| H18 | C14 | N2 | H19 | 0.0° | 0.0° |
| H4 | C2 | C3 | H5 | 61.6° | 60.0° |
| H4 | C2 | C3 | H6 | 58.4° | 180.0° |
| H4 | C2 | C3 | H7 | 178.4° | 59.9° |
| H4 | C2 | N1 | H8 | 171.0° | 158.9° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H10 | C4 | C5 | H11 | 49.0° | 180.0° |
| H10 | C4 | N1 | H8 | 176.8° | 63.9° |
| H9 | C4 | C5 | H11 | 168.5° | 60.0° |
| H9 | C4 | N1 | H8 | 57.4° | 176.1° |
| H11 | C5 | C6 | H12 | 169.4° | 65.0° |
| H11 | C5 | C6 | H13 | 48.0° | 175.0° |
| H11 | C5 | O2 | H20 | 58.3° | 180.0° |
| H14 | C8 | C9 | H15 | 0.0° | 0.2° |
