NCA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.45Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.35Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.50Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O7 | doub | 1.22Å | 1.22Å | |
| C7 | N7 | sing | 1.35Å | 1.36Å | |
| N7 | HN71 | sing | 0.97Å | 1.02Å | |
| N7 | HN72 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 118.9° | 121.9° |
| N1 | C2 | C3 | 122.3° | 120.6° |
| N1 | C2 | H2 | 120.4° | 119.7° |
| N1 | C6 | C5 | 114.9° | 121.1° |
| N1 | C6 | H6 | 121.9° | 119.5° |
| C3 | C2 | H2 | 117.3° | 119.8° |
| C2 | C3 | C4 | 120.6° | 118.9° |
| C2 | C3 | C7 | 121.5° | 120.6° |
| C4 | C3 | C7 | 117.8° | 120.5° |
| C3 | C4 | C5 | 116.4° | 118.2° |
| C3 | C4 | H4 | 119.1° | 120.9° |
| C3 | C7 | O7 | 117.4° | 120.0° |
| C3 | C7 | N7 | 114.7° | 120.0° |
| C5 | C4 | H4 | 124.4° | 120.8° |
| C4 | C5 | C6 | 126.8° | 119.3° |
| C4 | C5 | H5 | 116.9° | 120.3° |
| C6 | C5 | H5 | 116.3° | 120.4° |
| C5 | C6 | H6 | 123.2° | 119.5° |
| O7 | C7 | N7 | 127.8° | 120.0° |
| C7 | N7 | HN71 | 127.7° | 120.0° |
| C7 | N7 | HN72 | 114.7° | 119.9° |
| HN71 | N7 | HN72 | 117.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2 | 180.0° | 179.5° |
| N1 | C2 | C3 | C4 | 2.9° | 0.4° |
| N1 | C2 | C3 | C7 | 179.7° | 179.7° |
| C2 | N1 | C6 | C5 | 2.6° | 0.3° |
| C2 | N1 | C6 | H6 | 177.4° | 179.7° |
| C6 | N1 | C2 | C3 | 0.0° | 0.5° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 2.8° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | H5 | 177.2° | 179.9° |
| C2 | C3 | C4 | C7 | 176.9° | 179.8° |
| C2 | C3 | C4 | C5 | 2.8° | 0.2° |
| C2 | C3 | C4 | H4 | 177.2° | 179.8° |
| C2 | C3 | C7 | O7 | 176.8° | 179.8° |
| C2 | C3 | C7 | N7 | 0.1° | 0.2° |
| H2 | C2 | C3 | C4 | 177.1° | 179.9° |
| H2 | C2 | C3 | C7 | 0.3° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C7 | O7 | 0.1° | 0.0° |
| C4 | C3 | C7 | N7 | 176.7° | 180.0° |
| C7 | C3 | C4 | C5 | 179.7° | 180.0° |
| C7 | C3 | C4 | H4 | 0.3° | 0.0° |
| C3 | C7 | O7 | N7 | 176.2° | 180.0° |
| C3 | C7 | N7 | HN71 | 3.7° | 180.0° |
| C3 | C7 | N7 | HN72 | 180.0° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 177.2° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 2.8° | 0.0° |
| O7 | C7 | N7 | HN71 | 180.0° | 0.0° |
| O7 | C7 | N7 | HN72 | 3.7° | 179.7° |
| C7 | N7 | HN71 | HN72 | 176.2° | 179.8° |
