3NY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C7A | sing | 1.37Å | 1.33Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | N3 | doub | 1.29Å | 1.38Å | Aromatic |
| N3 | C3A | sing | 1.35Å | 1.32Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | NO1 | sing | 1.48Å | 1.42Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | doub | 1.37Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C3A | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C7A | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7A | C3A | doub | 1.41Å | 1.40Å | Aromatic |
| NO1 | O11 | doub | 1.22Å | 1.36Å | |
| NO1 | O21 | sing | 1.22Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C7A | 110.4° | 106.5° |
| N2 | N1 | HN1 | 124.8° | 126.7° |
| N1 | N2 | N3 | 106.1° | 109.4° |
| C7A | N1 | HN1 | 124.8° | 126.8° |
| N1 | C7A | C7 | 134.6° | 134.0° |
| N1 | C7A | C3A | 104.5° | 106.1° |
| N2 | N3 | C3A | 106.8° | 110.4° |
| N3 | C3A | C4 | 129.2° | 133.2° |
| N3 | C3A | C7A | 111.7° | 107.6° |
| C5 | C4 | H4 | 119.5° | 120.2° |
| C4 | C5 | NO1 | 121.1° | 119.6° |
| C4 | C5 | C6 | 119.8° | 120.7° |
| C5 | C4 | C3A | 120.9° | 119.8° |
| H4 | C4 | C3A | 119.5° | 120.1° |
| NO1 | C5 | C6 | 119.0° | 119.7° |
| C5 | NO1 | O11 | 106.7° | 120.0° |
| C5 | NO1 | O21 | 120.4° | 119.9° |
| C5 | C6 | H6 | 120.3° | 119.7° |
| C5 | C6 | C7 | 119.4° | 120.6° |
| H6 | C6 | C7 | 120.3° | 119.7° |
| C6 | C7 | H7 | 119.9° | 120.1° |
| C6 | C7 | C7A | 120.2° | 119.8° |
| H7 | C7 | C7A | 119.9° | 120.1° |
| C4 | C3A | C7A | 119.1° | 119.2° |
| C7 | C7A | C3A | 120.4° | 119.9° |
| O11 | NO1 | O21 | 127.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C7A | HN1 | 180.0° | 179.7° |
| N1 | N2 | N3 | C3A | 5.3° | 0.0° |
| N2 | N1 | C7A | C7 | 177.3° | 180.0° |
| N2 | N1 | C7A | C3A | 6.6° | 0.0° |
| C7A | N1 | N2 | N3 | 7.6° | 0.0° |
| N1 | C7A | C3A | N3 | 3.3° | 0.0° |
| N1 | C7A | C7 | C6 | 173.3° | 180.0° |
| N1 | C7A | C7 | H7 | 6.8° | 0.1° |
| N1 | C7A | C3A | C4 | 177.3° | 180.0° |
| N1 | C7A | C7 | C3A | 169.5° | 180.0° |
| HN1 | N1 | N2 | N3 | 172.4° | 179.7° |
| HN1 | N1 | C7A | C7 | 2.8° | 0.3° |
| HN1 | N1 | C7A | C3A | 173.4° | 179.7° |
| N2 | N3 | C3A | C4 | 178.0° | 180.0° |
| N2 | N3 | C3A | C7A | 1.4° | 0.0° |
| N3 | C3A | C4 | C5 | 177.8° | 180.0° |
| N3 | C3A | C4 | H4 | 2.2° | 0.0° |
| N3 | C3A | C4 | C7A | 179.3° | 180.0° |
| N3 | C3A | C7A | C7 | 175.6° | 180.0° |
| C5 | C4 | H4 | C3A | 180.0° | 180.0° |
| C4 | C5 | NO1 | C6 | 176.9° | 180.0° |
| C4 | C5 | C6 | H6 | 178.3° | 179.9° |
| C4 | C5 | C6 | C7 | 1.7° | 0.0° |
| C5 | C4 | C3A | C7A | 2.9° | 0.0° |
| C4 | C5 | NO1 | O11 | 161.6° | 0.0° |
| C4 | C5 | NO1 | O21 | 5.6° | 180.0° |
| H4 | C4 | C5 | NO1 | 2.7° | 0.0° |
| H4 | C4 | C5 | C6 | 179.6° | 180.0° |
| H4 | C4 | C3A | C7A | 177.1° | 180.0° |
| NO1 | C5 | C6 | H6 | 1.4° | 0.1° |
| NO1 | C5 | C6 | C7 | 178.6° | 180.0° |
| NO1 | C5 | C4 | C3A | 177.3° | 180.0° |
| C5 | NO1 | O11 | O21 | 153.8° | 180.0° |
| C5 | C6 | H6 | C7 | 180.0° | 179.9° |
| C5 | C6 | C7 | H7 | 179.7° | 179.9° |
| C6 | C5 | C4 | C3A | 0.4° | 0.0° |
| C5 | C6 | C7 | C7A | 0.4° | 0.0° |
| C6 | C5 | NO1 | O11 | 21.5° | 180.0° |
| C6 | C5 | NO1 | O21 | 177.5° | 0.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
| H6 | C6 | C7 | C7A | 179.6° | 179.9° |
| C6 | C7 | H7 | C7A | 180.0° | 179.9° |
| C6 | C7 | C7A | C3A | 3.8° | 0.0° |
| H7 | C7 | C7A | C3A | 176.3° | 179.9° |
| C4 | C3A | C7A | C7 | 5.0° | 0.0° |
