APY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CM | sing | 1.47Å | 1.42Å | |
| N | HN1 | sing | 1.01Å | 1.02Å | |
| N | HN2 | sing | 1.01Å | 1.02Å | |
| CM | C2 | sing | 1.51Å | 1.49Å | |
| CM | HM1 | sing | 1.09Å | 1.12Å | |
| CM | HM2 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CM | N | HN1 | 111.9° | 106.7° |
| CM | N | HN2 | 111.4° | 106.8° |
| N | CM | C2 | 111.8° | 109.5° |
| N | CM | HM1 | 111.3° | 109.5° |
| N | CM | HM2 | 111.3° | 109.5° |
| HN1 | N | HN2 | 111.3° | 106.7° |
| C2 | CM | HM1 | 111.3° | 109.5° |
| C2 | CM | HM2 | 111.3° | 109.4° |
| CM | C2 | C3 | 116.0° | 119.6° |
| CM | C2 | N1 | 123.2° | 119.6° |
| HM1 | CM | HM2 | 99.1° | 109.5° |
| C3 | C2 | N1 | 120.8° | 120.8° |
| C2 | C3 | C4 | 121.4° | 119.2° |
| C2 | C3 | H3 | 119.5° | 120.4° |
| C2 | N1 | C6 | 119.0° | 121.8° |
| C4 | C3 | H3 | 119.1° | 120.4° |
| C3 | C4 | C5 | 116.6° | 118.5° |
| C3 | C4 | H4 | 121.5° | 120.8° |
| C5 | C4 | H4 | 121.9° | 120.7° |
| C4 | C5 | C6 | 120.5° | 119.1° |
| C4 | C5 | H5 | 119.7° | 120.4° |
| C6 | C5 | H5 | 119.8° | 120.5° |
| C5 | C6 | N1 | 121.6° | 120.8° |
| C5 | C6 | H6 | 120.9° | 119.6° |
| N1 | C6 | H6 | 117.5° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CM | N | HN1 | HN2 | 125.3° | 113.9° |
| N | CM | C2 | HM1 | 125.2° | 120.0° |
| N | CM | C2 | HM2 | 125.2° | 120.0° |
| N | CM | HM1 | HM2 | 117.2° | 120.0° |
| N | CM | C2 | C3 | 81.2° | 179.9° |
| N | CM | C2 | N1 | 98.1° | 0.3° |
| HN1 | N | CM | C2 | 180.0° | 66.2° |
| HN1 | N | CM | HM1 | 54.7° | 53.8° |
| HN1 | N | CM | HM2 | 54.8° | 173.9° |
| HN2 | N | CM | C2 | 54.7° | 180.0° |
| HN2 | N | CM | HM1 | 179.9° | 60.0° |
| HN2 | N | CM | HM2 | 70.5° | 60.0° |
| C2 | CM | HM1 | HM2 | 117.3° | 120.0° |
| CM | C2 | C3 | N1 | 179.4° | 179.6° |
| CM | C2 | C3 | C4 | 179.5° | 179.9° |
| CM | C2 | C3 | H3 | 0.5° | 0.1° |
| CM | C2 | N1 | C6 | 179.6° | 179.8° |
| HM1 | CM | C2 | C3 | 153.5° | 60.1° |
| HM1 | CM | C2 | N1 | 27.1° | 120.3° |
| HM2 | CM | C2 | C3 | 44.0° | 59.9° |
| HM2 | CM | C2 | N1 | 136.6° | 119.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C2 | C3 | C4 | H4 | 178.8° | 179.9° |
| C3 | C2 | N1 | C6 | 0.2° | 0.6° |
| N1 | C2 | C3 | C4 | 1.1° | 0.3° |
| N1 | C2 | C3 | H3 | 178.9° | 179.7° |
| C2 | N1 | C6 | C5 | 0.5° | 0.6° |
| C2 | N1 | C6 | H6 | 179.5° | 179.7° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| H3 | C3 | C4 | C5 | 178.7° | 180.0° |
| H3 | C3 | C4 | H4 | 1.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 0.3° | 0.3° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| H4 | C4 | C5 | C6 | 179.5° | 179.9° |
| H4 | C4 | C5 | H5 | 0.5° | 0.0° |
| C5 | C6 | N1 | H6 | 180.0° | 179.7° |
| H5 | C5 | C6 | N1 | 179.7° | 179.8° |
| H5 | C5 | C6 | H6 | 0.3° | 0.1° |
