A1CNE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| N1 | C | sing | 1.35Å | 1.36Å | |
| C1 | N1 | sing | 1.40Å | 1.42Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.48Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.2° | 120.0° |
| N | C | N1 | 114.9° | 120.0° |
| C | N | H | 120.0° | 120.0° |
| C | N | H1 | 120.0° | 119.9° |
| O | C | N1 | 121.8° | 120.0° |
| C | N1 | C1 | 128.1° | 120.0° |
| C | N1 | H2 | 116.0° | 120.0° |
| N1 | C1 | C2 | 117.7° | 119.9° |
| N1 | C1 | C6 | 123.2° | 120.0° |
| C1 | N1 | H2 | 116.0° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C2 | C1 | C6 | 119.0° | 120.1° |
| C1 | C2 | H3 | 119.9° | 120.0° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C3 | C2 | H3 | 119.9° | 120.0° |
| C2 | C3 | H4 | 119.4° | 120.0° |
| C3 | C4 | C5 | 117.9° | 119.9° |
| C3 | C4 | C7 | 120.6° | 120.1° |
| C4 | C3 | H4 | 119.3° | 120.0° |
| C4 | C5 | C6 | 121.1° | 119.9° |
| C5 | C4 | C7 | 121.3° | 120.0° |
| C4 | C5 | H5 | 119.4° | 120.0° |
| C5 | C6 | C1 | 120.3° | 120.1° |
| C6 | C5 | H5 | 119.4° | 120.1° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C4 | C7 | C8 | 121.1° | 120.1° |
| C4 | C7 | C12 | 120.6° | 120.2° |
| C7 | C8 | C9 | 120.6° | 119.9° |
| C8 | C7 | C12 | 118.2° | 119.7° |
| C7 | C8 | H7 | 119.7° | 120.1° |
| C8 | C9 | C10 | 120.4° | 120.1° |
| C9 | C8 | H7 | 119.7° | 120.0° |
| C8 | C9 | H8 | 119.8° | 119.9° |
| C9 | C10 | C11 | 119.7° | 120.2° |
| C9 | C10 | H9 | 120.1° | 119.9° |
| C10 | C9 | H8 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.2° |
| C11 | C10 | H9 | 120.1° | 119.9° |
| C10 | C11 | H10 | 119.9° | 119.9° |
| C11 | C12 | C7 | 120.8° | 119.9° |
| C12 | C11 | H10 | 119.9° | 119.9° |
| C11 | C12 | H11 | 119.6° | 120.1° |
| C7 | C12 | H11 | 119.6° | 120.0° |
| H | N | H1 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | N1 | 177.7° | 180.0° |
| N | C | N1 | C1 | 2.8° | 175.7° |
| N | C | N1 | H2 | 177.2° | 4.6° |
| C | N | H | H1 | 180.0° | 180.0° |
| O | C | N1 | C1 | 179.3° | 4.3° |
| O | C | N1 | H2 | 0.7° | 175.4° |
| O | C | N | H | 0.0° | 180.0° |
| O | C | N | H1 | 180.0° | 0.0° |
| C | N1 | C1 | H2 | 180.0° | 179.7° |
| C | N1 | C1 | C2 | 144.0° | 144.9° |
| C | N1 | C1 | C6 | 38.7° | 35.1° |
| N1 | C | N | H | 177.9° | 0.0° |
| N1 | C | N | H1 | 2.1° | 180.0° |
| N1 | C1 | C2 | C6 | 177.4° | 180.0° |
| N1 | C1 | C2 | C3 | 175.7° | 179.7° |
| N1 | C1 | C6 | C5 | 175.4° | 180.0° |
| N1 | C1 | C6 | H6 | 4.6° | 0.0° |
| N1 | C1 | C2 | H3 | 4.3° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C2 | C1 | C6 | C5 | 1.8° | 0.0° |
| C2 | C1 | N1 | H2 | 36.0° | 35.4° |
| C2 | C1 | C6 | H6 | 178.2° | 180.0° |
| C1 | C2 | C3 | H4 | 179.6° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 2.2° | 0.4° |
| C3 | C2 | C1 | C6 | 1.7° | 0.2° |
| C2 | C3 | C4 | C7 | 173.1° | 179.7° |
| C3 | C4 | C5 | C7 | 175.3° | 179.9° |
| C3 | C4 | C5 | C6 | 2.1° | 0.2° |
| C3 | C4 | C7 | C8 | 173.6° | 0.1° |
| C3 | C4 | C7 | C12 | 3.7° | 180.0° |
| C3 | C4 | C5 | H5 | 177.9° | 179.8° |
| C4 | C3 | C2 | H3 | 179.6° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C5 | C4 | C7 | C8 | 1.6° | 180.0° |
| C5 | C4 | C7 | C12 | 178.9° | 0.2° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | H4 | 177.8° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 173.2° | 180.0° |
| C6 | C1 | N1 | H2 | 141.3° | 144.6° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | C2 | H3 | 178.3° | 180.0° |
| C4 | C7 | C8 | C12 | 177.3° | 179.8° |
| C4 | C7 | C8 | C9 | 177.0° | 180.0° |
| C4 | C7 | C12 | C11 | 176.7° | 180.0° |
| C7 | C4 | C5 | H5 | 6.8° | 0.1° |
| C4 | C7 | C8 | H7 | 3.0° | 0.1° |
| C4 | C7 | C12 | H11 | 3.3° | 0.1° |
| C7 | C4 | C3 | H4 | 6.8° | 0.2° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | C12 | C11 | 0.6° | 0.2° |
| C8 | C7 | C12 | H11 | 179.4° | 179.7° |
| C7 | C8 | C9 | H8 | 179.9° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.3° |
| C9 | C8 | C7 | C12 | 0.4° | 0.2° |
| C8 | C9 | C10 | H9 | 179.9° | 180.0° |
| C9 | C10 | C11 | H9 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.2° | 0.2° |
| C10 | C9 | C8 | H7 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 179.8° | 179.7° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.5° | 0.0° |
| C10 | C11 | C12 | H11 | 179.5° | 179.9° |
| C11 | C10 | C9 | H8 | 180.0° | 179.8° |
| C11 | C12 | C7 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | H9 | 179.8° | 180.0° |
| C12 | C7 | C8 | H7 | 179.6° | 179.8° |
| C7 | C12 | C11 | H10 | 179.5° | 179.9° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H7 | C8 | C9 | H8 | 0.1° | 0.1° |
| H9 | C10 | C11 | H10 | 0.1° | 0.1° |
| H9 | C10 | C9 | H8 | 0.0° | 0.1° |
| H10 | C11 | C12 | H11 | 0.5° | 0.0° |
| H3 | C2 | C3 | H4 | 0.4° | 0.2° |
