6NT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | NO1 | sing | 1.22Å | 1.24Å | |
| NO1 | O11 | doub | 1.22Å | 1.23Å | |
| NO1 | C5 | sing | 1.48Å | 1.41Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | C7A | sing | 1.40Å | 1.38Å | Aromatic |
| C7A | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| C7A | C3A | doub | 1.41Å | 1.40Å | Aromatic |
| N1 | N2 | doub | 1.29Å | 1.39Å | Aromatic |
| C3A | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3A | N3 | sing | 1.37Å | 1.34Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | NO1 | O11 | 121.8° | 120.0° |
| O21 | NO1 | C5 | 119.8° | 120.0° |
| O11 | NO1 | C5 | 118.3° | 120.0° |
| NO1 | C5 | C6 | 120.6° | 119.7° |
| NO1 | C5 | C4 | 120.3° | 119.7° |
| C6 | C5 | C4 | 119.0° | 120.6° |
| C5 | C6 | C7 | 121.9° | 120.8° |
| C5 | C6 | H6 | 119.1° | 119.6° |
| C5 | C4 | C3A | 119.1° | 119.8° |
| C5 | C4 | H4 | 120.5° | 120.1° |
| C6 | C7 | C7A | 118.5° | 119.8° |
| C7 | C6 | H6 | 119.0° | 119.6° |
| C6 | C7 | H7 | 120.7° | 120.2° |
| C7 | C7A | N1 | 130.9° | 133.2° |
| C7 | C7A | C3A | 119.7° | 119.1° |
| C7A | C7 | H7 | 120.8° | 120.0° |
| N1 | C7A | C3A | 109.4° | 107.7° |
| C7A | N1 | N2 | 108.5° | 110.3° |
| C7A | C3A | C4 | 121.7° | 119.9° |
| C7A | C3A | N3 | 105.0° | 106.1° |
| N1 | N2 | N3 | 104.4° | 109.5° |
| C4 | C3A | N3 | 133.3° | 134.0° |
| C3A | C4 | H4 | 120.5° | 120.1° |
| C3A | N3 | N2 | 112.7° | 106.5° |
| C3A | N3 | H3 | 123.7° | 126.7° |
| N2 | N3 | H3 | 123.6° | 126.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | NO1 | O11 | C5 | 175.6° | 179.7° |
| O21 | NO1 | C5 | C6 | 177.3° | 0.0° |
| O21 | NO1 | C5 | C4 | 0.0° | 179.7° |
| O11 | NO1 | C5 | C6 | 1.5° | 179.7° |
| O11 | NO1 | C5 | C4 | 175.7° | 0.6° |
| NO1 | C5 | C6 | C4 | 177.3° | 179.7° |
| NO1 | C5 | C6 | C7 | 177.8° | 180.0° |
| NO1 | C5 | C4 | C3A | 178.0° | 179.8° |
| NO1 | C5 | C6 | H6 | 2.2° | 0.0° |
| NO1 | C5 | C4 | H4 | 2.0° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C7A | 0.5° | 0.0° |
| C6 | C5 | C4 | C3A | 0.7° | 0.6° |
| C6 | C5 | C4 | H4 | 179.3° | 179.8° |
| C5 | C6 | C7 | H7 | 179.5° | 179.9° |
| C4 | C5 | C6 | C7 | 0.5° | 0.3° |
| C5 | C4 | C3A | C7A | 0.8° | 0.5° |
| C5 | C4 | C3A | H4 | 180.0° | 179.7° |
| C5 | C4 | C3A | N3 | 179.5° | 179.8° |
| C4 | C5 | C6 | H6 | 179.5° | 179.7° |
| C6 | C7 | C7A | H7 | 180.0° | 179.9° |
| C6 | C7 | C7A | N1 | 179.2° | 180.0° |
| C6 | C7 | C7A | C3A | 0.6° | 0.1° |
| C7 | C7A | N1 | C3A | 179.8° | 179.9° |
| C7 | C7A | N1 | N2 | 179.3° | 179.9° |
| C7 | C7A | C3A | C4 | 0.8° | 0.2° |
| C7 | C7A | C3A | N3 | 179.5° | 179.9° |
| C7A | C7 | C6 | H6 | 179.5° | 180.0° |
| N1 | C7A | C3A | C4 | 179.1° | 179.7° |
| N1 | C7A | C3A | N3 | 0.7° | 0.0° |
| C7A | N1 | N2 | N3 | 0.8° | 0.0° |
| N1 | C7A | C7 | H7 | 0.8° | 0.1° |
| C3A | C7A | N1 | N2 | 1.0° | 0.0° |
| C7A | C3A | C4 | N3 | 179.7° | 179.7° |
| C7A | C3A | N3 | N2 | 0.2° | 0.0° |
| C7A | C3A | C4 | H4 | 179.2° | 179.8° |
| C3A | C7A | C7 | H7 | 179.4° | 180.0° |
| C7A | C3A | N3 | H3 | 179.8° | 180.0° |
| N1 | N2 | N3 | C3A | 0.3° | 0.0° |
| N1 | N2 | N3 | H3 | 179.6° | 180.0° |
| C4 | C3A | N3 | N2 | 179.5° | 179.7° |
| C4 | C3A | N3 | H3 | 0.5° | 0.3° |
| C3A | N3 | N2 | H3 | 180.0° | 180.0° |
| N3 | C3A | C4 | H4 | 0.5° | 0.1° |
| H6 | C6 | C7 | H7 | 0.5° | 0.1° |
