NYL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N4 | sing | 1.40Å | 1.41Å | |
| C2 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| N4 | C13 | sing | 1.46Å | 1.47Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C5 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| C13 | C15 | sing | 1.51Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | doub | 1.31Å | 1.32Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C16 | H162 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 118.9° | 119.8° |
| C2 | C1 | N4 | 122.3° | 120.1° |
| C1 | C2 | C5 | 120.8° | 119.9° |
| C1 | C2 | HC2 | 119.7° | 120.1° |
| C3 | C1 | N4 | 118.8° | 120.1° |
| C1 | C3 | C6 | 120.0° | 120.0° |
| C1 | C3 | HC3 | 119.8° | 120.0° |
| C1 | N4 | C13 | 118.8° | 120.0° |
| C1 | N4 | HN4 | 108.9° | 120.0° |
| C5 | C2 | HC2 | 119.5° | 120.0° |
| C2 | C5 | C7 | 120.2° | 120.0° |
| C2 | C5 | HC5 | 120.1° | 120.0° |
| C6 | C3 | HC3 | 120.2° | 120.0° |
| C3 | C6 | C7 | 121.5° | 120.1° |
| C3 | C6 | HC6 | 119.3° | 119.9° |
| C13 | N4 | HN4 | 108.8° | 120.0° |
| N4 | C13 | C15 | 111.9° | 109.5° |
| N4 | C13 | H131 | 111.3° | 109.5° |
| N4 | C13 | H132 | 111.3° | 109.5° |
| C7 | C5 | HC5 | 119.7° | 120.0° |
| C5 | C7 | C6 | 118.6° | 120.2° |
| C5 | C7 | HC7 | 120.6° | 119.9° |
| C7 | C6 | HC6 | 119.3° | 120.0° |
| C6 | C7 | HC7 | 120.8° | 119.9° |
| C15 | C13 | H131 | 111.3° | 109.4° |
| C15 | C13 | H132 | 111.3° | 109.5° |
| C13 | C15 | C16 | 121.3° | 120.0° |
| C13 | C15 | H15 | 126.5° | 120.0° |
| H131 | C13 | H132 | 99.1° | 109.4° |
| C16 | C15 | H15 | 112.2° | 120.0° |
| C15 | C16 | H161 | 121.3° | 120.1° |
| C15 | C16 | H162 | 112.2° | 119.9° |
| H161 | C16 | H162 | 126.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 179.9° | 179.7° |
| C1 | C2 | C5 | HC2 | 180.0° | 180.0° |
| C2 | C1 | C3 | C6 | 0.1° | 0.5° |
| C2 | C1 | C3 | HC3 | 179.9° | 179.9° |
| C2 | C1 | N4 | C13 | 2.9° | 179.9° |
| C2 | C1 | N4 | HN4 | 128.2° | 0.0° |
| C1 | C2 | C5 | C7 | 0.5° | 0.0° |
| C1 | C2 | C5 | HC5 | 179.5° | 179.9° |
| C3 | C1 | C2 | C5 | 0.4° | 0.3° |
| C3 | C1 | C2 | HC2 | 179.6° | 179.8° |
| C1 | C3 | C6 | HC3 | 180.0° | 179.6° |
| C3 | C1 | N4 | C13 | 176.9° | 0.2° |
| C3 | C1 | N4 | HN4 | 51.6° | 179.7° |
| C1 | C3 | C6 | C7 | 0.0° | 0.5° |
| C1 | C3 | C6 | HC6 | 179.9° | 179.7° |
| N4 | C1 | C2 | C5 | 179.8° | 180.0° |
| N4 | C1 | C2 | HC2 | 0.2° | 0.0° |
| N4 | C1 | C3 | C6 | 179.9° | 179.8° |
| N4 | C1 | C3 | HC3 | 0.1° | 0.2° |
| C1 | N4 | C13 | HN4 | 125.3° | 179.9° |
| C1 | N4 | C13 | C15 | 121.0° | 180.0° |
| C1 | N4 | C13 | H131 | 4.3° | 60.0° |
| C1 | N4 | C13 | H132 | 113.8° | 60.0° |
| C2 | C5 | C7 | HC5 | 180.0° | 179.9° |
| C2 | C5 | C7 | C6 | 0.4° | 0.0° |
| C2 | C5 | C7 | HC7 | 179.6° | 179.9° |
| HC2 | C2 | C5 | C7 | 179.5° | 180.0° |
| HC2 | C2 | C5 | HC5 | 0.5° | 0.1° |
| C3 | C6 | C7 | C5 | 0.1° | 0.2° |
| C3 | C6 | C7 | HC6 | 180.0° | 179.8° |
| C3 | C6 | C7 | HC7 | 179.9° | 179.8° |
| HC3 | C3 | C6 | C7 | 179.9° | 180.0° |
| HC3 | C3 | C6 | HC6 | 0.1° | 0.2° |
| N4 | C13 | C15 | H131 | 125.2° | 120.1° |
| N4 | C13 | C15 | H132 | 125.2° | 120.0° |
| N4 | C13 | H131 | H132 | 117.2° | 120.0° |
| N4 | C13 | C15 | C16 | 134.9° | 120.0° |
| N4 | C13 | C15 | H15 | 45.1° | 60.0° |
| HN4 | N4 | C13 | C15 | 113.8° | 0.0° |
| HN4 | N4 | C13 | H131 | 121.0° | 120.0° |
| HN4 | N4 | C13 | H132 | 11.5° | 120.0° |
| C5 | C7 | C6 | HC7 | 180.0° | 179.9° |
| C5 | C7 | C6 | HC6 | 179.9° | 180.0° |
| HC5 | C5 | C7 | C6 | 179.6° | 179.9° |
| HC5 | C5 | C7 | HC7 | 0.4° | 0.0° |
| HC6 | C6 | C7 | HC7 | 0.1° | 0.0° |
| C15 | C13 | H131 | H132 | 117.2° | 119.9° |
| C13 | C15 | C16 | H15 | 180.0° | 180.0° |
| C13 | C15 | C16 | H161 | 180.0° | 180.0° |
| C13 | C15 | C16 | H162 | 0.0° | 0.2° |
| H131 | C13 | C15 | C16 | 9.7° | 120.0° |
| H131 | C13 | C15 | H15 | 170.3° | 60.0° |
| H132 | C13 | C15 | C16 | 99.9° | 0.1° |
| H132 | C13 | C15 | H15 | 80.2° | 180.0° |
| C15 | C16 | H161 | H162 | 180.0° | 179.7° |
| H15 | C15 | C16 | H161 | 0.0° | 0.0° |
| H15 | C15 | C16 | H162 | 180.0° | 179.7° |
