6NI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.37Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | N10 | sing | 1.48Å | 1.37Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | H71 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C8 | N1 | sing | 1.37Å | 1.35Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C3 | sing | 1.46Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.40Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N2 | C3 | doub | 1.30Å | 1.37Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| N10 | O11 | sing | 1.22Å | 1.36Å | |
| N10 | O12 | doub | 1.22Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 121.0° | 120.8° |
| C7 | C6 | N10 | 118.3° | 119.6° |
| C6 | C7 | C8 | 118.9° | 119.8° |
| C6 | C7 | H71 | 121.2° | 120.2° |
| C5 | C6 | N10 | 120.7° | 119.6° |
| C6 | C5 | C4 | 119.9° | 120.6° |
| C6 | C5 | H51 | 120.4° | 119.7° |
| C6 | N10 | O11 | 122.2° | 120.0° |
| C6 | N10 | O12 | 120.0° | 120.0° |
| C8 | C7 | H71 | 119.8° | 120.0° |
| C7 | C8 | C9 | 121.1° | 119.4° |
| C7 | C8 | N1 | 137.0° | 133.8° |
| C9 | C8 | N1 | 101.9° | 106.8° |
| C8 | C9 | C4 | 119.6° | 119.7° |
| C8 | C9 | C3 | 107.7° | 106.3° |
| C8 | N1 | N2 | 117.4° | 109.1° |
| C8 | N1 | HN11 | 121.4° | 125.5° |
| C4 | C9 | C3 | 132.7° | 134.0° |
| C9 | C4 | C5 | 119.6° | 119.6° |
| C9 | C4 | H41 | 120.7° | 120.2° |
| C9 | C3 | N2 | 109.5° | 107.7° |
| C9 | C3 | H31 | 126.7° | 126.1° |
| C5 | C4 | H41 | 119.7° | 120.2° |
| C4 | C5 | H51 | 119.7° | 119.7° |
| N2 | N1 | HN11 | 121.2° | 125.5° |
| N1 | N2 | C3 | 103.4° | 110.1° |
| N2 | C3 | H31 | 123.7° | 126.1° |
| O11 | N10 | O12 | 117.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | N10 | 179.1° | 179.7° |
| C6 | C7 | C8 | H71 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 0.1° | 0.6° |
| C6 | C7 | C8 | N1 | 179.7° | 179.8° |
| C7 | C6 | C5 | C4 | 0.4° | 0.3° |
| C7 | C6 | C5 | H51 | 179.6° | 179.8° |
| C7 | C6 | N10 | O11 | 161.1° | 179.7° |
| C7 | C6 | N10 | O12 | 20.7° | 0.6° |
| C5 | C6 | C7 | C8 | 0.6° | 0.6° |
| C5 | C6 | C7 | H71 | 179.5° | 179.8° |
| C6 | C5 | C4 | C9 | 0.1° | 0.0° |
| C6 | C5 | C4 | H51 | 180.0° | 179.9° |
| C6 | C5 | C4 | H41 | 179.9° | 179.9° |
| C5 | C6 | N10 | O11 | 19.7° | 0.0° |
| C5 | C6 | N10 | O12 | 158.4° | 179.7° |
| N10 | C6 | C7 | C8 | 178.6° | 179.8° |
| N10 | C6 | C7 | H71 | 1.4° | 0.1° |
| N10 | C6 | C5 | C4 | 178.7° | 180.0° |
| N10 | C6 | C5 | H51 | 1.3° | 0.1° |
| C6 | N10 | O11 | O12 | 178.2° | 179.7° |
| C7 | C8 | C9 | N1 | 179.9° | 179.7° |
| C7 | C8 | C9 | C4 | 0.4° | 0.3° |
| C7 | C8 | C9 | C3 | 179.8° | 179.8° |
| C7 | C8 | N1 | N2 | 179.5° | 179.7° |
| C7 | C8 | N1 | HN11 | 0.4° | 0.3° |
| H71 | C7 | C8 | C9 | 179.9° | 179.8° |
| H71 | C7 | C8 | N1 | 0.2° | 0.1° |
| C8 | C9 | C4 | C3 | 179.8° | 179.9° |
| C8 | C9 | C4 | C5 | 0.5° | 0.0° |
| C8 | C9 | C4 | H41 | 179.5° | 179.9° |
| C9 | C8 | N1 | N2 | 0.4° | 0.0° |
| C9 | C8 | N1 | HN11 | 179.7° | 180.0° |
| C8 | C9 | C3 | N2 | 0.1° | 0.0° |
| C8 | C9 | C3 | H31 | 179.9° | 180.0° |
| N1 | C8 | C9 | C4 | 179.7° | 180.0° |
| N1 | C8 | C9 | C3 | 0.1° | 0.0° |
| C8 | N1 | N2 | HN11 | 180.0° | 180.0° |
| C8 | N1 | N2 | C3 | 0.4° | 0.0° |
| C9 | C4 | C5 | H41 | 180.0° | 179.9° |
| C9 | C4 | C5 | H51 | 179.8° | 179.9° |
| C4 | C9 | C3 | N2 | 179.9° | 180.0° |
| C4 | C9 | C3 | H31 | 0.1° | 0.0° |
| C3 | C9 | C4 | C5 | 179.7° | 179.9° |
| C3 | C9 | C4 | H41 | 0.3° | 0.0° |
| C9 | C3 | N2 | N1 | 0.3° | 0.0° |
| C9 | C3 | N2 | H31 | 180.0° | 180.0° |
| H41 | C4 | C5 | H51 | 0.2° | 0.0° |
| N1 | N2 | C3 | H31 | 179.7° | 180.0° |
| HN11 | N1 | N2 | C3 | 179.6° | 180.0° |
