A9E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C10 | doub | 1.21Å | 1.24Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C15 | N1 | sing | 1.47Å | 1.48Å | |
| C10 | N1 | sing | 1.35Å | 1.34Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| N1 | C11 | sing | 1.47Å | 1.49Å | |
| O1 | C9 | sing | 1.43Å | 1.44Å | |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.48Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C10 | N1 | 122.8° | 120.0° |
| O2 | C10 | C9 | 121.2° | 120.0° |
| C14 | C15 | N1 | 112.0° | 108.8° |
| C15 | C14 | C13 | 112.7° | 109.3° |
| C14 | C15 | H1 | 108.8° | 109.6° |
| C14 | C15 | H2 | 108.8° | 109.6° |
| C15 | C14 | H7 | 108.7° | 109.5° |
| C15 | C14 | H8 | 108.6° | 109.5° |
| C15 | N1 | C10 | 118.4° | 120.7° |
| C15 | N1 | C11 | 113.3° | 118.7° |
| N1 | C15 | H1 | 108.8° | 109.6° |
| N1 | C15 | H2 | 108.8° | 109.6° |
| N1 | C10 | C9 | 116.0° | 120.0° |
| C10 | N1 | C11 | 128.2° | 120.6° |
| C10 | C9 | O1 | 111.4° | 109.4° |
| C10 | C9 | H11 | 109.0° | 109.5° |
| C10 | C9 | H12 | 109.0° | 109.4° |
| C14 | C13 | C12 | 110.4° | 109.5° |
| C14 | C13 | H5 | 109.2° | 109.5° |
| C14 | C13 | H6 | 109.3° | 109.5° |
| C13 | C14 | H7 | 108.6° | 109.5° |
| C13 | C14 | H8 | 108.6° | 109.5° |
| N1 | C11 | C12 | 110.7° | 108.8° |
| N1 | C11 | H9 | 109.2° | 109.6° |
| N1 | C11 | H10 | 109.2° | 109.7° |
| C9 | O1 | C6 | 115.4° | 117.0° |
| O1 | C9 | H11 | 109.0° | 109.5° |
| O1 | C9 | H12 | 109.0° | 109.5° |
| O1 | C6 | C5 | 128.7° | 120.1° |
| O1 | C6 | C7 | 111.9° | 120.1° |
| C13 | C12 | C11 | 110.7° | 109.3° |
| C13 | C12 | H3 | 109.1° | 109.5° |
| C13 | C12 | H4 | 109.1° | 109.6° |
| C12 | C13 | H5 | 109.2° | 109.5° |
| C12 | C13 | H6 | 109.2° | 109.4° |
| C11 | C12 | H3 | 109.2° | 109.5° |
| C11 | C12 | H4 | 109.2° | 109.5° |
| C12 | C11 | H9 | 109.2° | 109.6° |
| C12 | C11 | H10 | 109.2° | 109.6° |
| C5 | C6 | C7 | 119.4° | 119.9° |
| C6 | C5 | C4 | 119.5° | 119.9° |
| C6 | C5 | H16 | 120.2° | 120.0° |
| C6 | C7 | C8 | 120.5° | 120.0° |
| C6 | C7 | H14 | 119.7° | 120.0° |
| C5 | C4 | C3 | 121.4° | 120.0° |
| C5 | C4 | H15 | 119.3° | 119.9° |
| C4 | C5 | H16 | 120.2° | 120.0° |
| C7 | C8 | C3 | 121.2° | 120.1° |
| C7 | C8 | H13 | 119.4° | 120.0° |
| C8 | C7 | H14 | 119.7° | 120.0° |
| C4 | C3 | C8 | 118.0° | 120.1° |
| C4 | C3 | C2 | 121.4° | 119.9° |
| C3 | C4 | H15 | 119.3° | 120.0° |
| C8 | C3 | C2 | 120.6° | 120.0° |
| C3 | C8 | H13 | 119.4° | 120.0° |
| C3 | C2 | C1 | 109.3° | 109.5° |
| C3 | C2 | H17 | 109.5° | 109.4° |
| C3 | C2 | H18 | 109.5° | 109.4° |
| C1 | C2 | H17 | 109.5° | 109.5° |
| C1 | C2 | H18 | 109.5° | 109.5° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| C2 | C1 | H20 | 109.4° | 109.5° |
| C2 | C1 | H21 | 109.5° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.7° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H17 | C2 | H18 | 109.4° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.5° |
| H19 | C1 | H21 | 109.5° | 109.4° |
| H20 | C1 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C10 | N1 | C15 | 13.2° | 0.1° |
| O2 | C10 | N1 | C9 | 179.4° | 179.9° |
| O2 | C10 | N1 | C11 | 166.2° | 180.0° |
| O2 | C10 | C9 | O1 | 12.5° | 0.0° |
| O2 | C10 | C9 | H11 | 107.8° | 120.0° |
| O2 | C10 | C9 | H12 | 132.8° | 120.0° |
| C14 | C15 | N1 | H1 | 120.4° | 119.8° |
| C14 | C15 | N1 | H2 | 120.4° | 119.8° |
| C14 | C15 | N1 | C10 | 159.5° | 126.4° |
| C15 | C14 | C13 | H7 | 120.5° | 120.0° |
| C15 | C14 | C13 | H8 | 120.5° | 119.9° |
| C14 | C15 | N1 | C11 | 20.0° | 53.6° |
| C15 | C14 | C13 | C12 | 34.0° | 61.4° |
| C14 | C15 | H1 | H2 | 118.8° | 120.3° |
| C15 | C14 | C13 | H5 | 86.1° | 58.6° |
| C15 | C14 | C13 | H6 | 154.1° | 178.6° |
| C15 | C14 | H7 | H8 | 118.5° | 120.1° |
| C15 | N1 | C10 | C11 | 179.4° | 179.9° |
| C15 | N1 | C10 | C9 | 166.2° | 180.0° |
| N1 | C15 | C14 | C13 | 59.8° | 54.7° |
| C15 | N1 | C11 | C12 | 40.5° | 53.6° |
| N1 | C15 | H1 | H2 | 118.8° | 120.3° |
| N1 | C15 | C14 | H7 | 179.7° | 65.3° |
| N1 | C15 | C14 | H8 | 60.6° | 174.6° |
| C15 | N1 | C11 | H9 | 79.7° | 173.5° |
| C15 | N1 | C11 | H10 | 160.7° | 66.3° |
| N1 | C10 | C9 | O1 | 168.1° | 180.0° |
| C10 | N1 | C11 | C12 | 140.0° | 126.5° |
| C10 | N1 | C15 | H1 | 39.2° | 113.8° |
| C10 | N1 | C15 | H2 | 80.1° | 6.7° |
| C10 | N1 | C11 | H9 | 99.8° | 6.6° |
| C10 | N1 | C11 | H10 | 19.9° | 113.7° |
| N1 | C10 | C9 | H11 | 71.6° | 60.0° |
| N1 | C10 | C9 | H12 | 47.8° | 60.1° |
| C9 | C10 | N1 | C11 | 14.4° | 0.1° |
| C10 | C9 | O1 | H11 | 120.3° | 120.0° |
| C10 | C9 | O1 | H12 | 120.3° | 119.9° |
| C10 | C9 | O1 | C6 | 168.6° | 180.0° |
| C10 | C9 | H11 | H12 | 119.1° | 120.0° |
| C14 | C13 | C12 | H5 | 120.1° | 120.0° |
| C14 | C13 | C12 | H6 | 120.1° | 120.1° |
| C14 | C13 | C12 | C11 | 25.6° | 61.3° |
| C13 | C14 | C15 | H1 | 179.8° | 65.1° |
| C13 | C14 | C15 | H2 | 60.6° | 174.4° |
| C14 | C13 | C12 | H3 | 94.6° | 58.6° |
| C14 | C13 | C12 | H4 | 145.8° | 178.7° |
| C14 | C13 | H5 | H6 | 119.6° | 120.0° |
| C13 | C14 | H7 | H8 | 118.5° | 120.1° |
| N1 | C11 | C12 | C13 | 65.6° | 54.6° |
| N1 | C11 | C12 | H9 | 120.2° | 119.8° |
| N1 | C11 | C12 | H10 | 120.2° | 119.9° |
| C11 | N1 | C15 | H1 | 140.4° | 66.2° |
| C11 | N1 | C15 | H2 | 100.4° | 173.4° |
| N1 | C11 | C12 | H3 | 54.5° | 65.3° |
| N1 | C11 | C12 | H4 | 174.2° | 174.6° |
| N1 | C11 | H9 | H10 | 119.4° | 120.4° |
| C9 | O1 | C6 | C5 | 177.0° | 180.0° |
| C9 | O1 | C6 | C7 | 3.8° | 0.0° |
| O1 | C9 | H11 | H12 | 119.1° | 120.0° |
| O1 | C6 | C5 | C7 | 179.2° | 180.0° |
| O1 | C6 | C5 | C4 | 179.2° | 179.7° |
| O1 | C6 | C7 | C8 | 178.6° | 180.0° |
| C6 | O1 | C9 | H11 | 71.1° | 60.0° |
| C6 | O1 | C9 | H12 | 48.3° | 60.0° |
| O1 | C6 | C7 | H14 | 1.5° | 0.0° |
| O1 | C6 | C5 | H16 | 0.8° | 0.3° |
| C13 | C12 | C11 | H3 | 120.2° | 119.9° |
| C13 | C12 | C11 | H4 | 120.2° | 120.0° |
| C13 | C12 | H3 | H4 | 119.4° | 120.1° |
| C12 | C13 | H5 | H6 | 119.6° | 119.9° |
| C12 | C13 | C14 | H7 | 154.5° | 58.6° |
| C12 | C13 | C14 | H8 | 86.5° | 178.7° |
| C13 | C12 | C11 | H9 | 54.5° | 174.4° |
| C13 | C12 | C11 | H10 | 174.2° | 65.3° |
| C11 | C12 | H3 | H4 | 119.5° | 120.0° |
| C11 | C12 | C13 | H5 | 145.8° | 58.7° |
| C11 | C12 | C13 | H6 | 94.5° | 178.6° |
| C12 | C11 | H9 | H10 | 119.5° | 120.3° |
| C6 | C5 | C4 | H16 | 180.0° | 179.4° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.6° |
| C5 | C6 | C7 | H14 | 179.2° | 180.0° |
| C6 | C5 | C4 | H15 | 179.8° | 180.0° |
| C7 | C6 | C5 | C4 | 0.0° | 0.3° |
| C6 | C7 | C8 | H14 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 1.3° | 0.0° |
| C6 | C7 | C8 | H13 | 178.7° | 179.7° |
| C7 | C6 | C5 | H16 | 180.0° | 179.7° |
| C5 | C4 | C3 | H15 | 180.0° | 179.4° |
| C5 | C4 | C3 | C8 | 0.3° | 0.6° |
| C5 | C4 | C3 | C2 | 178.2° | 179.4° |
| C7 | C8 | C3 | C4 | 1.0° | 0.3° |
| C7 | C8 | C3 | H13 | 180.0° | 179.7° |
| C7 | C8 | C3 | C2 | 179.0° | 179.7° |
| C4 | C3 | C8 | C2 | 177.9° | 180.0° |
| C4 | C3 | C2 | C1 | 9.8° | 90.0° |
| C4 | C3 | C8 | H13 | 179.0° | 180.0° |
| C3 | C4 | C5 | H16 | 179.8° | 180.0° |
| C4 | C3 | C2 | H17 | 129.8° | 30.0° |
| C4 | C3 | C2 | H18 | 110.2° | 150.0° |
| C8 | C3 | C2 | C1 | 168.1° | 90.0° |
| C3 | C8 | C7 | H14 | 178.7° | 180.0° |
| C8 | C3 | C4 | H15 | 179.7° | 180.0° |
| C8 | C3 | C2 | H17 | 48.1° | 150.0° |
| C8 | C3 | C2 | H18 | 71.9° | 30.0° |
| C3 | C2 | C1 | H17 | 120.0° | 120.0° |
| C3 | C2 | C1 | H18 | 120.0° | 119.9° |
| C2 | C3 | C8 | H13 | 1.0° | 0.0° |
| C2 | C3 | C4 | H15 | 1.8° | 0.0° |
| C3 | C2 | H17 | H18 | 120.1° | 119.9° |
| C3 | C2 | C1 | H19 | 180.0° | 60.0° |
| C3 | C2 | C1 | H20 | 60.0° | 180.0° |
| C3 | C2 | C1 | H21 | 60.0° | 59.9° |
| C1 | C2 | H17 | H18 | 120.1° | 120.1° |
| C2 | C1 | H19 | H20 | 120.0° | 120.0° |
| C2 | C1 | H19 | H21 | 120.0° | 120.0° |
| C2 | C1 | H20 | H21 | 120.0° | 120.0° |
| H1 | C15 | C14 | H7 | 59.3° | 174.9° |
| H1 | C15 | C14 | H8 | 59.7° | 54.8° |
| H2 | C15 | C14 | H7 | 59.9° | 54.5° |
| H2 | C15 | C14 | H8 | 179.0° | 65.6° |
| H3 | C12 | C13 | H5 | 25.6° | 178.6° |
| H3 | C12 | C13 | H6 | 145.3° | 61.5° |
| H3 | C12 | C11 | H9 | 174.7° | 54.5° |
| H3 | C12 | C11 | H10 | 65.6° | 174.8° |
| H4 | C12 | C13 | H5 | 94.1° | 61.3° |
| H4 | C12 | C13 | H6 | 25.7° | 58.6° |
| H4 | C12 | C11 | H9 | 65.6° | 65.6° |
| H4 | C12 | C11 | H10 | 54.0° | 54.7° |
| H5 | C13 | C14 | H7 | 34.4° | 178.6° |
| H5 | C13 | C14 | H8 | 153.4° | 61.3° |
| H6 | C13 | C14 | H7 | 85.4° | 61.4° |
| H6 | C13 | C14 | H8 | 33.6° | 58.7° |
| H13 | C8 | C7 | H14 | 1.3° | 0.3° |
| H15 | C4 | C5 | H16 | 0.3° | 0.6° |
| H17 | C2 | C1 | H19 | 60.0° | 60.0° |
| H17 | C2 | C1 | H20 | 180.0° | 60.0° |
| H17 | C2 | C1 | H21 | 60.0° | 179.9° |
| H18 | C2 | C1 | H19 | 60.0° | 179.9° |
| H18 | C2 | C1 | H20 | 60.0° | 60.1° |
| H18 | C2 | C1 | H21 | 180.0° | 60.0° |
| H19 | C1 | H20 | H21 | 120.0° | 120.0° |
