NPY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.41Å | Aromatic |
| C1 | C8A | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C4A | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C4A | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C4A | C8A | doub | 1.42Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C8A | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8A | 118.6° | 119.7° |
| C2 | C1 | H11 | 121.0° | 120.2° |
| C1 | C2 | C3 | 122.1° | 121.0° |
| C1 | C2 | H2 | 119.1° | 119.5° |
| C8A | C1 | H11 | 120.5° | 120.2° |
| C1 | C8A | C4A | 119.7° | 119.4° |
| C1 | C8A | C8 | 121.2° | 121.3° |
| C3 | C2 | H2 | 118.8° | 119.5° |
| C2 | C3 | C4 | 118.3° | 121.0° |
| C2 | C3 | H3 | 121.3° | 119.5° |
| C4 | C3 | H3 | 120.4° | 119.5° |
| C3 | C4 | C4A | 121.1° | 119.7° |
| C3 | C4 | H4 | 119.2° | 120.2° |
| C4A | C4 | H4 | 119.7° | 120.2° |
| C4 | C4A | C5 | 120.8° | 121.3° |
| C4 | C4A | C8A | 120.2° | 119.4° |
| C5 | C4A | C8A | 118.9° | 119.4° |
| C4A | C5 | C6 | 120.9° | 119.7° |
| C4A | C5 | H5 | 119.3° | 120.2° |
| C4A | C8A | C8 | 119.1° | 119.4° |
| C6 | C5 | H5 | 119.8° | 120.2° |
| C5 | C6 | C7 | 121.3° | 121.0° |
| C5 | C6 | H6 | 119.1° | 119.5° |
| C7 | C6 | H6 | 119.6° | 119.5° |
| C6 | C7 | C8 | 116.9° | 121.0° |
| C6 | C7 | H7 | 121.7° | 119.5° |
| C8 | C7 | H7 | 121.4° | 119.5° |
| C7 | C8 | C8A | 122.8° | 119.7° |
| C7 | C8 | H8 | 119.0° | 120.2° |
| C8A | C8 | H8 | 118.2° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8A | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 2.4° | 0.0° |
| C1 | C2 | C3 | H3 | 177.6° | 180.0° |
| C2 | C1 | C8A | C4A | 3.2° | 0.0° |
| C2 | C1 | C8A | C8 | 177.5° | 180.0° |
| C8A | C1 | C2 | C3 | 3.7° | 0.0° |
| C8A | C1 | C2 | H2 | 176.3° | 179.8° |
| C1 | C8A | C4A | C4 | 1.7° | 0.0° |
| C1 | C8A | C4A | C5 | 177.1° | 180.0° |
| C1 | C8A | C4A | C8 | 179.3° | 180.0° |
| C1 | C8A | C8 | C7 | 177.2° | 180.0° |
| C1 | C8A | C8 | H8 | 2.8° | 0.1° |
| H11 | C1 | C2 | C3 | 176.3° | 180.0° |
| H11 | C1 | C2 | H2 | 3.7° | 0.2° |
| H11 | C1 | C8A | C4A | 176.7° | 180.0° |
| H11 | C1 | C8A | C8 | 2.6° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C4A | 0.8° | 0.0° |
| C2 | C3 | C4 | H4 | 179.2° | 179.9° |
| H2 | C2 | C3 | C4 | 177.6° | 179.8° |
| H2 | C2 | C3 | H3 | 2.4° | 0.2° |
| C3 | C4 | C4A | H4 | 180.0° | 179.9° |
| C3 | C4 | C4A | C5 | 178.3° | 180.0° |
| C3 | C4 | C4A | C8A | 0.4° | 0.0° |
| H3 | C3 | C4 | C4A | 179.2° | 180.0° |
| H3 | C3 | C4 | H4 | 0.8° | 0.1° |
| C4 | C4A | C5 | C8A | 178.7° | 180.0° |
| C4 | C4A | C5 | C6 | 179.3° | 180.0° |
| C4 | C4A | C5 | H5 | 0.7° | 0.1° |
| C4 | C4A | C8A | C8 | 179.0° | 180.0° |
| H4 | C4 | C4A | C5 | 1.7° | 0.1° |
| H4 | C4 | C4A | C8A | 179.6° | 179.9° |
| C4A | C5 | C6 | H5 | 180.0° | 179.9° |
| C4A | C5 | C6 | C7 | 1.6° | 0.0° |
| C4A | C5 | C6 | H6 | 178.5° | 179.9° |
| C5 | C4A | C8A | C8 | 2.3° | 0.0° |
| C8A | C4A | C5 | C6 | 2.0° | 0.0° |
| C8A | C4A | C5 | H5 | 178.0° | 179.9° |
| C4A | C8A | C8 | C7 | 2.1° | 0.0° |
| C4A | C8A | C8 | H8 | 177.9° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.3° | 0.0° |
| C5 | C6 | C7 | H7 | 178.7° | 180.0° |
| H5 | C5 | C6 | C7 | 178.4° | 179.9° |
| H5 | C5 | C6 | H6 | 1.5° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C8A | 1.6° | 0.0° |
| C6 | C7 | C8 | H8 | 178.4° | 179.9° |
| H6 | C6 | C7 | C8 | 178.7° | 179.9° |
| H6 | C6 | C7 | H7 | 1.3° | 0.1° |
| C7 | C8 | C8A | H8 | 180.0° | 179.9° |
| H7 | C7 | C8 | C8A | 178.4° | 180.0° |
| H7 | C7 | C8 | H8 | 1.6° | 0.1° |
