NY5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | doub | 1.21Å | 1.26Å | |
| C6 | O | sing | 1.35Å | 1.25Å | |
| C6 | C5 | sing | 1.48Å | 1.52Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C3 | sing | 1.51Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C3 | C2 | doub | 1.38Å | 1.45Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C10 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| O | H11 | sing | 0.97Å | 0.95Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | O | 126.9° | 120.0° |
| O1 | C6 | C5 | 117.0° | 120.1° |
| O | C6 | C5 | 116.1° | 120.0° |
| C6 | O | H11 | 109.5° | 117.0° |
| C6 | C5 | C4 | 120.3° | 120.3° |
| C6 | C5 | C | 118.8° | 120.3° |
| C5 | C4 | C3 | 118.9° | 120.4° |
| C4 | C5 | C | 120.9° | 119.4° |
| C5 | C4 | H2 | 120.5° | 119.8° |
| C4 | C3 | C7 | 119.2° | 117.6° |
| C4 | C3 | C2 | 120.6° | 119.8° |
| C3 | C4 | H2 | 120.5° | 119.8° |
| C5 | C | C1 | 121.1° | 119.6° |
| C5 | C | H | 119.5° | 120.2° |
| C3 | C7 | C8 | 114.3° | 110.6° |
| C7 | C3 | C2 | 120.2° | 122.6° |
| C3 | C7 | H4 | 108.3° | 109.3° |
| C3 | C7 | H3 | 108.3° | 109.2° |
| C7 | C8 | C9 | 109.9° | 108.4° |
| C8 | C7 | H4 | 108.3° | 109.2° |
| C8 | C7 | H3 | 108.2° | 109.3° |
| C7 | C8 | H5 | 109.4° | 109.7° |
| C7 | C8 | H6 | 109.4° | 109.7° |
| C3 | C2 | C1 | 118.7° | 119.9° |
| C3 | C2 | C10 | 121.1° | 122.5° |
| C | C1 | C2 | 119.9° | 120.8° |
| C | C1 | H1 | 120.1° | 119.6° |
| C1 | C | H | 119.5° | 120.2° |
| C1 | C2 | C10 | 120.0° | 117.6° |
| C2 | C1 | H1 | 120.1° | 119.6° |
| C2 | C10 | C9 | 112.0° | 110.6° |
| C2 | C10 | H9 | 108.8° | 109.2° |
| C2 | C10 | H10 | 108.8° | 109.2° |
| C8 | C9 | C10 | 111.5° | 108.4° |
| C9 | C8 | H5 | 109.4° | 109.7° |
| C9 | C8 | H6 | 109.4° | 109.6° |
| C8 | C9 | H8 | 109.0° | 109.7° |
| C8 | C9 | H7 | 108.9° | 109.7° |
| C9 | C10 | H9 | 108.8° | 109.3° |
| C9 | C10 | H10 | 108.9° | 109.3° |
| C10 | C9 | H8 | 109.0° | 109.7° |
| C10 | C9 | H7 | 108.9° | 109.7° |
| H9 | C10 | H10 | 109.5° | 109.2° |
| H4 | C7 | H3 | 109.5° | 109.2° |
| H5 | C8 | H6 | 109.5° | 109.7° |
| H8 | C9 | H7 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | O | C5 | 179.0° | 180.0° |
| O1 | C6 | C5 | C4 | 55.0° | 0.0° |
| O1 | C6 | C5 | C | 122.7° | 179.7° |
| O1 | C6 | O | H11 | 0.0° | 0.0° |
| O | C6 | C5 | C4 | 126.0° | 180.0° |
| O | C6 | C5 | C | 56.4° | 0.3° |
| C6 | C5 | C4 | C | 177.6° | 179.7° |
| C6 | C5 | C4 | C3 | 177.2° | 180.0° |
| C6 | C5 | C | C1 | 176.6° | 179.6° |
| C6 | C5 | C4 | H2 | 2.8° | 0.4° |
| C5 | C6 | O | H11 | 178.9° | 180.0° |
| C6 | C5 | C | H | 3.4° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | C7 | 179.4° | 179.4° |
| C5 | C4 | C3 | C2 | 0.2° | 0.2° |
| C4 | C5 | C | C1 | 1.0° | 0.7° |
| C4 | C5 | C | H | 179.0° | 179.8° |
| C3 | C4 | C5 | C | 0.4° | 0.3° |
| C4 | C3 | C7 | C2 | 179.2° | 179.6° |
| C4 | C3 | C7 | C8 | 157.7° | 162.6° |
| C4 | C3 | C2 | C1 | 0.5° | 0.3° |
| C4 | C3 | C2 | C10 | 175.0° | 179.5° |
| C4 | C3 | C7 | H4 | 81.6° | 77.1° |
| C4 | C3 | C7 | H3 | 37.0° | 42.3° |
| C5 | C | C1 | H | 180.0° | 179.5° |
| C5 | C | C1 | C2 | 1.4° | 0.6° |
| C5 | C | C1 | H1 | 178.6° | 179.7° |
| C | C5 | C4 | H2 | 179.6° | 179.9° |
| C3 | C7 | C8 | H4 | 120.7° | 120.3° |
| C3 | C7 | C8 | H3 | 120.7° | 120.3° |
| C7 | C3 | C2 | C1 | 179.7° | 179.2° |
| C7 | C3 | C2 | C10 | 4.3° | 0.9° |
| C3 | C7 | C8 | C9 | 50.8° | 51.1° |
| C7 | C3 | C4 | H2 | 0.6° | 1.0° |
| C3 | C7 | H4 | H3 | 117.8° | 119.4° |
| C3 | C7 | C8 | H5 | 170.9° | 170.8° |
| C3 | C7 | C8 | H6 | 69.3° | 68.6° |
| C8 | C7 | C3 | C2 | 21.6° | 17.9° |
| C7 | C8 | C9 | H5 | 120.1° | 119.8° |
| C7 | C8 | C9 | H6 | 120.0° | 119.7° |
| C7 | C8 | C9 | C10 | 64.1° | 69.9° |
| C8 | C7 | H4 | H3 | 117.8° | 119.4° |
| C7 | C8 | H5 | H6 | 119.8° | 120.6° |
| C7 | C8 | C9 | H8 | 56.2° | 170.4° |
| C7 | C8 | C9 | H7 | 175.6° | 49.9° |
| C3 | C2 | C1 | C | 1.1° | 0.1° |
| C3 | C2 | C1 | C10 | 175.5° | 179.9° |
| C3 | C2 | C10 | C9 | 16.3° | 18.0° |
| C3 | C2 | C1 | H1 | 178.9° | 179.8° |
| C2 | C3 | C4 | H2 | 179.8° | 179.4° |
| C3 | C2 | C10 | H9 | 104.1° | 102.4° |
| C3 | C2 | C10 | H10 | 136.7° | 138.2° |
| C2 | C3 | C7 | H4 | 99.1° | 102.4° |
| C2 | C3 | C7 | H3 | 142.3° | 138.2° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | C10 | 174.4° | 179.9° |
| C1 | C2 | C10 | C9 | 168.3° | 162.2° |
| C1 | C2 | C10 | H9 | 71.4° | 77.5° |
| C1 | C2 | C10 | H10 | 47.9° | 41.9° |
| C2 | C1 | C | H | 178.6° | 179.9° |
| C2 | C10 | C9 | C8 | 45.7° | 51.2° |
| C2 | C10 | C9 | H9 | 120.4° | 120.3° |
| C2 | C10 | C9 | H10 | 120.4° | 120.2° |
| C10 | C2 | C1 | H1 | 5.6° | 0.3° |
| C2 | C10 | H9 | H10 | 118.8° | 119.4° |
| C2 | C10 | C9 | H8 | 74.6° | 170.9° |
| C2 | C10 | C9 | H7 | 166.1° | 68.5° |
| C8 | C9 | C10 | H8 | 120.3° | 119.7° |
| C8 | C9 | C10 | H7 | 120.3° | 119.8° |
| C8 | C9 | C10 | H9 | 74.6° | 69.0° |
| C8 | C9 | C10 | H10 | 166.1° | 171.5° |
| C9 | C8 | C7 | H4 | 69.9° | 69.2° |
| C9 | C8 | C7 | H3 | 171.5° | 171.4° |
| C9 | C8 | H5 | H6 | 119.8° | 120.5° |
| C8 | C9 | H8 | H7 | 119.0° | 120.5° |
| C9 | C10 | H9 | H10 | 118.9° | 119.5° |
| C10 | C9 | C8 | H5 | 175.8° | 170.3° |
| C10 | C9 | C8 | H6 | 56.0° | 49.8° |
| C10 | C9 | H8 | H7 | 119.0° | 120.6° |
| H1 | C1 | C | H | 1.4° | 0.2° |
| H9 | C10 | C9 | H8 | 165.1° | 50.7° |
| H9 | C10 | C9 | H7 | 45.7° | 171.2° |
| H10 | C10 | C9 | H8 | 45.8° | 68.8° |
| H10 | C10 | C9 | H7 | 73.5° | 51.7° |
| H4 | C7 | C8 | H5 | 50.1° | 50.5° |
| H4 | C7 | C8 | H6 | 170.0° | 171.1° |
| H3 | C7 | C8 | H5 | 68.4° | 68.9° |
| H3 | C7 | C8 | H6 | 51.4° | 51.7° |
| H5 | C8 | C9 | H8 | 63.8° | 50.6° |
| H5 | C8 | C9 | H7 | 55.5° | 69.9° |
| H6 | C8 | C9 | H8 | 176.3° | 69.9° |
| H6 | C8 | C9 | H7 | 64.3° | 169.6° |
