NYE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C10 | sing | 1.35Å | 1.32Å | |
| N | C7 | sing | 1.39Å | 1.39Å | |
| O | C10 | doub | 1.22Å | 1.22Å | |
| C10 | C8 | sing | 1.47Å | 1.50Å | |
| C7 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.42Å | 1.41Å | Aromatic |
| C5 | C | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C | C1 | doub | 1.36Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C10 | O | 122.3° | 120.0° |
| O1 | C10 | C8 | 116.7° | 120.0° |
| C10 | O1 | H6 | 109.5° | 117.0° |
| N | C7 | C8 | 121.5° | 119.8° |
| N | C7 | C6 | 120.3° | 119.7° |
| C7 | N | H8 | 109.5° | 120.0° |
| C7 | N | H7 | 109.5° | 120.0° |
| O | C10 | C8 | 121.0° | 119.9° |
| C10 | C8 | C7 | 121.3° | 119.8° |
| C10 | C8 | C9 | 119.4° | 119.8° |
| C8 | C7 | C6 | 118.2° | 120.5° |
| C7 | C8 | C9 | 119.3° | 120.4° |
| C7 | C6 | C5 | 123.0° | 119.9° |
| C7 | C6 | H4 | 118.5° | 120.1° |
| C8 | C9 | C4 | 122.1° | 119.7° |
| C8 | C9 | H5 | 119.0° | 120.2° |
| C6 | C5 | C4 | 118.5° | 119.8° |
| C6 | C5 | C | 122.6° | 120.9° |
| C5 | C6 | H4 | 118.5° | 120.1° |
| C9 | C4 | C5 | 118.6° | 119.7° |
| C9 | C4 | C3 | 122.8° | 121.0° |
| C4 | C9 | H5 | 118.9° | 120.1° |
| C4 | C5 | C | 118.9° | 119.3° |
| C5 | C4 | C3 | 118.6° | 119.3° |
| C5 | C | C1 | 120.8° | 119.7° |
| C5 | C | H | 119.6° | 120.2° |
| C4 | C3 | C2 | 120.7° | 119.7° |
| C4 | C3 | H3 | 119.7° | 120.2° |
| C | C1 | C2 | 120.5° | 121.0° |
| C1 | C | H | 119.6° | 120.1° |
| C | C1 | H1 | 119.7° | 119.5° |
| C3 | C2 | C1 | 120.5° | 121.0° |
| C3 | C2 | H2 | 119.7° | 119.5° |
| C2 | C3 | H3 | 119.6° | 120.2° |
| C1 | C2 | H2 | 119.7° | 119.5° |
| C2 | C1 | H1 | 119.8° | 119.5° |
| H8 | N | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C10 | O | C8 | 179.0° | 179.9° |
| O1 | C10 | C8 | C7 | 10.6° | 174.0° |
| O1 | C10 | C8 | C9 | 169.1° | 5.9° |
| N | C7 | C8 | C10 | 6.9° | 0.0° |
| N | C7 | C8 | C6 | 179.5° | 180.0° |
| N | C7 | C8 | C9 | 173.4° | 180.0° |
| N | C7 | C6 | C5 | 173.8° | 180.0° |
| N | C7 | C6 | H4 | 6.2° | 0.0° |
| C7 | N | H8 | H7 | 120.0° | 180.0° |
| O | C10 | C8 | C7 | 170.3° | 6.1° |
| O | C10 | C8 | C9 | 10.0° | 174.0° |
| O | C10 | O1 | H6 | 0.0° | 0.1° |
| C10 | C8 | C7 | C9 | 179.7° | 180.0° |
| C10 | C8 | C7 | C6 | 173.6° | 180.0° |
| C10 | C8 | C9 | C4 | 176.0° | 180.0° |
| C8 | C10 | O1 | H6 | 179.1° | 180.0° |
| C10 | C8 | C9 | H5 | 4.1° | 0.0° |
| C8 | C7 | C6 | C5 | 5.7° | 0.0° |
| C7 | C8 | C9 | C4 | 3.7° | 0.0° |
| C8 | C7 | C6 | H4 | 174.3° | 180.0° |
| C8 | C7 | N | H8 | 180.0° | 5.5° |
| C8 | C7 | N | H7 | 60.0° | 174.5° |
| C7 | C8 | C9 | H5 | 176.2° | 180.0° |
| C6 | C7 | C8 | C9 | 6.1° | 0.0° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 2.8° | 0.0° |
| C7 | C6 | C5 | C | 177.6° | 180.0° |
| C6 | C7 | N | H8 | 0.5° | 174.4° |
| C6 | C7 | N | H7 | 120.5° | 5.6° |
| C8 | C9 | C4 | H5 | 180.0° | 180.0° |
| C8 | C9 | C4 | C5 | 0.8° | 0.0° |
| C8 | C9 | C4 | C3 | 178.7° | 180.0° |
| C6 | C5 | C4 | C9 | 0.1° | 0.0° |
| C6 | C5 | C4 | C | 179.6° | 180.0° |
| C6 | C5 | C4 | C3 | 179.3° | 180.0° |
| C6 | C5 | C | C1 | 179.3° | 179.7° |
| C6 | C5 | C | H | 0.7° | 0.0° |
| C9 | C4 | C5 | C3 | 179.5° | 179.9° |
| C9 | C4 | C5 | C | 179.7° | 180.0° |
| C9 | C4 | C3 | C2 | 179.5° | 180.0° |
| C9 | C4 | C3 | H3 | 0.5° | 0.0° |
| C4 | C5 | C | C1 | 1.1° | 0.3° |
| C5 | C4 | C3 | C2 | 1.1° | 0.0° |
| C5 | C4 | C3 | H3 | 179.0° | 180.0° |
| C4 | C5 | C6 | H4 | 177.2° | 180.0° |
| C4 | C5 | C | H | 178.9° | 180.0° |
| C5 | C4 | C9 | H5 | 179.2° | 180.0° |
| C | C5 | C4 | C3 | 0.3° | 0.1° |
| C5 | C | C1 | H | 180.0° | 179.7° |
| C5 | C | C1 | C2 | 1.8° | 0.5° |
| C | C5 | C6 | H4 | 2.3° | 0.0° |
| C5 | C | C1 | H1 | 178.2° | 179.9° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.2° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C3 | C4 | C9 | H5 | 1.3° | 0.0° |
| C | C1 | C2 | C3 | 1.0° | 0.5° |
| C | C1 | C2 | H1 | 180.0° | 179.5° |
| C | C1 | C2 | H2 | 179.0° | 179.7° |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C3 | C2 | C1 | H1 | 179.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.6° | 179.8° |
| C2 | C1 | C | H | 178.2° | 179.8° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| H2 | C2 | C1 | H1 | 1.0° | 0.2° |
| H | C | C1 | H1 | 1.8° | 0.2° |
