A1CME
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.55Å | 1.53Å | |
| C12 | C2 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.55Å | 1.53Å | |
| C4 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | doub | 1.35Å | 1.36Å | |
| C14 | C1 | sing | 1.51Å | 1.51Å | |
| C3 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | C10 | sing | 1.42Å | 1.42Å | Aromatic |
| C1 | C | sing | 1.46Å | 1.47Å | |
| C7 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | N | doub | 1.34Å | 1.38Å | Aromatic |
| C | O1 | doub | 1.22Å | 1.31Å | |
| C | O | sing | 1.35Å | 1.21Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| N | C9 | sing | 1.31Å | 1.33Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| O | H6 | sing | 0.97Å | 0.95Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C2 | 104.0° | 104.9° |
| C12 | C13 | C14 | 107.6° | 102.0° |
| C12 | C13 | H5 | 109.9° | 111.0° |
| C13 | C12 | H8 | 110.8° | 110.4° |
| C13 | C12 | H9 | 110.8° | 110.3° |
| C12 | C13 | H12 | 110.0° | 111.0° |
| C12 | C2 | C3 | 119.5° | 124.8° |
| C12 | C2 | C1 | 111.1° | 110.5° |
| C2 | C12 | H8 | 110.8° | 110.4° |
| C2 | C12 | H9 | 110.8° | 110.4° |
| C13 | C14 | C1 | 104.3° | 104.9° |
| C14 | C13 | H5 | 110.0° | 110.9° |
| C13 | C14 | H7 | 110.8° | 110.4° |
| C14 | C13 | H12 | 109.9° | 110.9° |
| C13 | C14 | H13 | 110.7° | 110.3° |
| C5 | C4 | C3 | 121.0° | 120.7° |
| C4 | C5 | C6 | 121.2° | 120.1° |
| C5 | C4 | H1 | 119.5° | 119.7° |
| C4 | C5 | H2 | 119.4° | 119.9° |
| C4 | C3 | C2 | 119.3° | 119.7° |
| C4 | C3 | C11 | 119.1° | 120.5° |
| C3 | C4 | H1 | 119.5° | 119.6° |
| C5 | C6 | C7 | 124.5° | 121.1° |
| C5 | C6 | C10 | 118.1° | 120.0° |
| C6 | C5 | H2 | 119.4° | 120.0° |
| C3 | C2 | C1 | 129.4° | 124.8° |
| C2 | C3 | C11 | 121.6° | 119.7° |
| C2 | C1 | C14 | 111.7° | 110.4° |
| C2 | C1 | C | 129.0° | 124.8° |
| C14 | C1 | C | 119.3° | 124.8° |
| C1 | C14 | H7 | 110.7° | 110.4° |
| C1 | C14 | H13 | 110.7° | 110.3° |
| C3 | C11 | C10 | 120.9° | 119.5° |
| C3 | C11 | H10 | 119.5° | 120.2° |
| C7 | C6 | C10 | 117.4° | 118.9° |
| C6 | C7 | C8 | 120.0° | 118.2° |
| C6 | C7 | H3 | 120.0° | 120.9° |
| C6 | C10 | C11 | 119.6° | 119.2° |
| C6 | C10 | N | 121.8° | 119.9° |
| C1 | C | O1 | 116.4° | 120.0° |
| C1 | C | O | 121.7° | 120.0° |
| C7 | C8 | C9 | 118.7° | 119.9° |
| C8 | C7 | H3 | 120.0° | 120.9° |
| C7 | C8 | H4 | 120.7° | 120.0° |
| C11 | C10 | N | 118.6° | 120.9° |
| C10 | C11 | H10 | 119.5° | 120.2° |
| C10 | N | C9 | 117.9° | 121.3° |
| O1 | C | O | 121.9° | 120.0° |
| C | O | H6 | 109.5° | 114.0° |
| C8 | C9 | N | 124.2° | 121.7° |
| C9 | C8 | H4 | 120.6° | 120.0° |
| C8 | C9 | H11 | 117.9° | 119.1° |
| N | C9 | H11 | 117.9° | 119.1° |
| H5 | C13 | H12 | 109.5° | 110.8° |
| H7 | C14 | H13 | 109.5° | 110.4° |
| H8 | C12 | H9 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C2 | H8 | 119.1° | 118.9° |
| C13 | C12 | C2 | H9 | 119.2° | 118.8° |
| C12 | C13 | C14 | H5 | 119.7° | 118.2° |
| C12 | C13 | C14 | H12 | 119.7° | 118.2° |
| C13 | C12 | C2 | C3 | 170.9° | 163.3° |
| C13 | C12 | C2 | C1 | 10.1° | 16.8° |
| C12 | C13 | C14 | C1 | 8.7° | 25.4° |
| C12 | C13 | H5 | H12 | 120.9° | 123.8° |
| C12 | C13 | C14 | H7 | 110.4° | 144.3° |
| C13 | C12 | H8 | H9 | 122.5° | 122.2° |
| C12 | C13 | C14 | H13 | 127.9° | 93.4° |
| C2 | C12 | C13 | C14 | 11.3° | 25.4° |
| C12 | C2 | C3 | C4 | 23.3° | 65.0° |
| C12 | C2 | C3 | C1 | 178.8° | 179.9° |
| C12 | C2 | C1 | C14 | 4.9° | 0.0° |
| C12 | C2 | C3 | C11 | 156.6° | 115.0° |
| C12 | C2 | C1 | C | 173.9° | 180.0° |
| C2 | C12 | C13 | H5 | 131.0° | 143.6° |
| C2 | C12 | H8 | H9 | 122.5° | 122.3° |
| C2 | C12 | C13 | H12 | 108.4° | 92.7° |
| C13 | C14 | C1 | C2 | 2.5° | 16.7° |
| C13 | C14 | C1 | H7 | 119.2° | 118.9° |
| C13 | C14 | C1 | H13 | 119.2° | 118.8° |
| C13 | C14 | C1 | C | 178.6° | 163.3° |
| C14 | C13 | H5 | H12 | 120.9° | 123.6° |
| C13 | C14 | H7 | H13 | 122.4° | 122.3° |
| C14 | C13 | C12 | H8 | 130.4° | 93.5° |
| C14 | C13 | C12 | H9 | 107.9° | 144.3° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 178.7° | 180.0° |
| C5 | C4 | C3 | C11 | 1.4° | 0.0° |
| C4 | C5 | C6 | C7 | 179.2° | 180.0° |
| C4 | C5 | C6 | C10 | 1.3° | 0.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | C11 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 155.5° | 115.0° |
| C4 | C3 | C11 | C10 | 1.1° | 0.0° |
| C3 | C4 | C5 | H2 | 179.8° | 180.0° |
| C4 | C3 | C11 | H10 | 178.9° | 180.0° |
| C5 | C6 | C7 | C10 | 179.5° | 179.9° |
| C5 | C6 | C7 | C8 | 177.8° | 180.0° |
| C5 | C6 | C10 | C11 | 1.6° | 0.0° |
| C5 | C6 | C10 | N | 178.5° | 179.9° |
| C6 | C5 | C4 | H1 | 179.8° | 179.7° |
| C5 | C6 | C7 | H3 | 2.2° | 0.1° |
| C3 | C2 | C1 | C14 | 176.3° | 180.0° |
| C3 | C2 | C1 | C | 5.0° | 0.0° |
| C2 | C3 | C11 | C10 | 179.0° | 180.0° |
| C2 | C3 | C4 | H1 | 1.3° | 0.3° |
| C3 | C2 | C12 | H8 | 51.8° | 77.9° |
| C3 | C2 | C12 | H9 | 70.0° | 44.5° |
| C2 | C3 | C11 | H10 | 1.0° | 0.0° |
| C2 | C1 | C14 | C | 178.9° | 180.0° |
| C1 | C2 | C3 | C11 | 24.6° | 65.0° |
| C2 | C1 | C | O1 | 94.9° | 0.0° |
| C2 | C1 | C | O | 86.5° | 180.0° |
| C2 | C1 | C14 | H7 | 116.7° | 135.6° |
| C1 | C2 | C12 | H8 | 129.2° | 102.1° |
| C1 | C2 | C12 | H9 | 109.0° | 135.6° |
| C2 | C1 | C14 | H13 | 121.7° | 102.1° |
| C14 | C1 | C | O1 | 83.7° | 180.0° |
| C14 | C1 | C | O | 94.8° | 0.0° |
| C1 | C14 | C13 | H5 | 128.4° | 143.6° |
| C1 | C14 | H7 | H13 | 122.4° | 122.2° |
| C1 | C14 | C13 | H12 | 111.0° | 92.8° |
| C3 | C11 | C10 | C6 | 0.4° | 0.0° |
| C3 | C11 | C10 | H10 | 180.0° | 180.0° |
| C3 | C11 | C10 | N | 179.7° | 179.9° |
| C11 | C3 | C4 | H1 | 178.6° | 179.7° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | C6 | C10 | C11 | 178.9° | 180.0° |
| C7 | C6 | C10 | N | 1.1° | 0.0° |
| C6 | C7 | C8 | C9 | 1.5° | 0.0° |
| C7 | C6 | C5 | H2 | 0.8° | 0.0° |
| C6 | C7 | C8 | H4 | 178.5° | 180.0° |
| C10 | C6 | C7 | C8 | 1.7° | 0.0° |
| C6 | C10 | C11 | N | 179.9° | 180.0° |
| C6 | C10 | N | C9 | 0.2° | 0.0° |
| C10 | C6 | C5 | H2 | 178.7° | 180.0° |
| C10 | C6 | C7 | H3 | 178.3° | 180.0° |
| C6 | C10 | C11 | H10 | 179.6° | 180.0° |
| C1 | C | O1 | O | 178.5° | 180.0° |
| C1 | C | O | H6 | 178.5° | 180.0° |
| C | C1 | C14 | H7 | 62.2° | 44.4° |
| C | C1 | C14 | H13 | 59.4° | 77.9° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | N | 0.6° | 0.0° |
| C7 | C8 | C9 | H11 | 179.4° | 180.0° |
| C11 | C10 | N | C9 | 179.8° | 180.0° |
| C10 | N | C9 | C8 | 0.1° | 0.0° |
| N | C10 | C11 | H10 | 0.3° | 0.0° |
| C10 | N | C9 | H11 | 179.9° | 180.0° |
| O1 | C | O | H6 | 0.0° | 0.0° |
| C8 | C9 | N | H11 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 178.5° | 180.0° |
| N | C9 | C8 | H4 | 179.4° | 180.0° |
| H1 | C4 | C5 | H2 | 0.2° | 0.3° |
| H3 | C7 | C8 | H4 | 1.5° | 0.0° |
| H4 | C8 | C9 | H11 | 0.6° | 0.0° |
| H5 | C13 | C14 | H7 | 9.3° | 97.5° |
| H5 | C13 | C12 | H8 | 109.9° | 24.7° |
| H5 | C13 | C12 | H9 | 11.9° | 97.6° |
| H5 | C13 | C14 | H13 | 112.4° | 24.8° |
| H7 | C14 | C13 | H12 | 129.9° | 26.0° |
| H8 | C12 | C13 | H12 | 10.7° | 148.4° |
| H9 | C12 | C13 | H12 | 132.5° | 26.1° |
| H12 | C13 | C14 | H13 | 8.2° | 148.3° |
