NI9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | P2 | sing | 1.83Å | 1.87Å | |
| C1 | O2 | sing | 1.44Å | 1.44Å | |
| C1 | C2 | sing | 1.54Å | 1.57Å | |
| C1 | P1 | sing | 1.83Å | 1.85Å | |
| O1 | P2 | sing | 1.62Å | 1.52Å | |
| O1 | HO1 | sing | 0.98Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | N | sing | 1.48Å | 1.50Å | |
| C2 | H21 | sing | 1.10Å | 1.10Å | |
| C2 | H22 | sing | 1.10Å | 1.10Å | |
| O3 | P2 | sing | 1.62Å | 1.52Å | |
| O3 | HO3 | sing | 0.98Å | 0.95Å | |
| C3 | N | doub | 1.33Å | 1.37Å | Aromatic |
| C3 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| P1 | O6 | doub | 1.50Å | 1.50Å | |
| P1 | O7 | sing | 1.62Å | 1.51Å | |
| P1 | O4 | sing | 1.62Å | 1.54Å | |
| P2 | O5 | doub | 1.50Å | 1.45Å | |
| O4 | HO4 | sing | 0.98Å | 0.95Å | |
| O7 | HO7 | sing | 0.98Å | 0.95Å | |
| N | C5 | sing | 1.33Å | 1.40Å | Aromatic |
| F | C7 | sing | 1.34Å | 1.34Å | |
| C4 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P2 | C1 | O2 | 106.4° | 101.3° |
| P2 | C1 | C2 | 104.1° | 112.3° |
| P2 | C1 | P1 | 109.5° | 122.3° |
| C1 | P2 | O1 | 108.0° | 103.6° |
| C1 | P2 | O3 | 109.2° | 103.8° |
| C1 | P2 | O5 | 109.8° | 115.0° |
| O2 | C1 | C2 | 109.5° | 104.2° |
| O2 | C1 | P1 | 112.2° | 101.3° |
| C1 | O2 | HO2 | 109.5° | 107.4° |
| C2 | C1 | P1 | 114.6° | 112.3° |
| C1 | C2 | N | 117.2° | 112.8° |
| C1 | C2 | H21 | 107.0° | 111.2° |
| C1 | C2 | H22 | 105.2° | 111.2° |
| C1 | P1 | O6 | 109.2° | 115.0° |
| C1 | P1 | O7 | 109.9° | 103.6° |
| C1 | P1 | O4 | 106.6° | 103.8° |
| P2 | O1 | HO1 | 109.5° | 118.9° |
| O1 | P2 | O3 | 107.4° | 102.7° |
| O1 | P2 | O5 | 109.4° | 114.7° |
| N | C2 | H21 | 107.0° | 107.7° |
| N | C2 | H22 | 105.2° | 107.7° |
| C2 | N | C3 | 114.7° | 118.1° |
| C2 | N | C5 | 122.0° | 118.1° |
| H21 | C2 | H22 | 115.7° | 105.9° |
| P2 | O3 | HO3 | 109.5° | 119.0° |
| O3 | P2 | O5 | 113.0° | 115.5° |
| N | C3 | C7 | 117.9° | 119.3° |
| N | C3 | H3 | 121.0° | 117.9° |
| C3 | N | C5 | 123.3° | 123.8° |
| C7 | C3 | H3 | 121.1° | 122.8° |
| C3 | C7 | F | 119.0° | 120.6° |
| C3 | C7 | C4 | 120.9° | 118.8° |
| O6 | P1 | O7 | 112.5° | 114.6° |
| O6 | P1 | O4 | 109.3° | 115.5° |
| O7 | P1 | O4 | 109.2° | 102.7° |
| P1 | O7 | HO7 | 109.5° | 118.9° |
| P1 | O4 | HO4 | 109.5° | 119.0° |
| N | C5 | C6 | 118.6° | 119.3° |
| N | C5 | H5 | 120.7° | 117.8° |
| F | C7 | C4 | 120.1° | 120.6° |
| C7 | C4 | C6 | 120.6° | 119.9° |
| C7 | C4 | H4 | 119.7° | 120.0° |
| C6 | C4 | H4 | 119.7° | 120.1° |
| C4 | C6 | C5 | 118.6° | 118.8° |
| C4 | C6 | H6 | 120.7° | 120.6° |
| C6 | C5 | H5 | 120.7° | 122.9° |
| C5 | C6 | H6 | 120.7° | 120.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| P2 | C1 | O2 | C2 | 111.9° | 116.7° |
| P2 | C1 | O2 | P1 | 119.7° | 126.6° |
| P2 | C1 | C2 | P1 | 119.5° | 142.4° |
| C1 | P2 | O1 | O3 | 117.6° | 107.8° |
| C1 | P2 | O1 | O5 | 119.4° | 126.1° |
| C1 | P2 | O1 | HO1 | 150.8° | 177.6° |
| P2 | C1 | O2 | HO2 | 167.7° | 63.3° |
| P2 | C1 | C2 | N | 178.1° | 168.8° |
| P2 | C1 | C2 | H21 | 58.2° | 70.0° |
| P2 | C1 | C2 | H22 | 65.4° | 47.7° |
| C1 | P2 | O3 | O5 | 122.4° | 126.8° |
| C1 | P2 | O3 | HO3 | 3.3° | 177.7° |
| P2 | C1 | P1 | O6 | 61.6° | 161.9° |
| P2 | C1 | P1 | O7 | 62.2° | 36.0° |
| P2 | C1 | P1 | O4 | 179.6° | 71.0° |
| O2 | C1 | C2 | P1 | 127.0° | 108.8° |
| O2 | C1 | P2 | O1 | 118.0° | 164.7° |
| O2 | C1 | C2 | N | 68.4° | 60.0° |
| O2 | C1 | C2 | H21 | 171.6° | 178.8° |
| O2 | C1 | C2 | H22 | 48.0° | 61.1° |
| O2 | C1 | P2 | O3 | 125.6° | 57.7° |
| O2 | C1 | P1 | O6 | 56.3° | 50.6° |
| O2 | C1 | P1 | O7 | 179.9° | 75.3° |
| O2 | C1 | P1 | O4 | 61.6° | 177.7° |
| O2 | C1 | P2 | O5 | 1.2° | 69.4° |
| C2 | C1 | P2 | O1 | 2.4° | 54.1° |
| C2 | C1 | O2 | HO2 | 80.3° | 179.9° |
| C1 | C2 | N | H21 | 120.0° | 123.1° |
| C1 | C2 | N | H22 | 116.4° | 123.1° |
| C1 | C2 | H21 | H22 | 116.8° | 120.9° |
| C2 | C1 | P2 | O3 | 118.8° | 52.9° |
| C1 | C2 | N | C3 | 139.1° | 90.1° |
| C2 | C1 | P1 | O6 | 178.1° | 60.1° |
| C2 | C1 | P1 | O7 | 54.3° | 174.1° |
| C2 | C1 | P1 | O4 | 64.0° | 67.0° |
| C2 | C1 | P2 | O5 | 116.8° | 180.0° |
| C1 | C2 | N | C5 | 41.3° | 90.0° |
| P1 | C1 | P2 | O1 | 120.5° | 84.0° |
| P1 | C1 | O2 | HO2 | 48.0° | 63.2° |
| P1 | C1 | C2 | N | 58.6° | 48.8° |
| P1 | C1 | C2 | H21 | 61.4° | 72.3° |
| P1 | C1 | C2 | H22 | 175.0° | 169.9° |
| P1 | C1 | P2 | O3 | 4.1° | 169.0° |
| C1 | P1 | O6 | O7 | 122.3° | 119.9° |
| C1 | P1 | O6 | O4 | 116.2° | 120.9° |
| C1 | P1 | O7 | O4 | 116.6° | 107.9° |
| P1 | C1 | P2 | O5 | 120.3° | 41.9° |
| C1 | P1 | O4 | HO4 | 2.3° | 177.7° |
| C1 | P1 | O7 | HO7 | 49.0° | 177.5° |
| O1 | P2 | O3 | O5 | 120.7° | 125.5° |
| O1 | P2 | O3 | HO3 | 113.6° | 74.7° |
| HO1 | O1 | P2 | O3 | 91.6° | 74.6° |
| HO1 | O1 | P2 | O5 | 31.3° | 51.4° |
| N | C2 | H21 | H22 | 116.9° | 115.0° |
| C2 | N | C3 | C5 | 179.6° | 179.9° |
| C2 | N | C3 | C7 | 179.6° | 179.9° |
| C2 | N | C3 | H3 | 0.4° | 0.1° |
| C2 | N | C5 | C6 | 179.8° | 179.9° |
| C2 | N | C5 | H5 | 0.2° | 0.2° |
| H21 | C2 | N | C3 | 19.1° | 33.1° |
| H21 | C2 | N | C5 | 161.3° | 146.9° |
| H22 | C2 | N | C3 | 104.5° | 146.8° |
| H22 | C2 | N | C5 | 75.1° | 33.1° |
| HO3 | O3 | P2 | O5 | 125.7° | 50.9° |
| N | C3 | C7 | H3 | 180.0° | 179.9° |
| N | C3 | C7 | F | 179.8° | 180.0° |
| N | C3 | C7 | C4 | 0.2° | 0.0° |
| C3 | N | C5 | C6 | 0.3° | 0.0° |
| C3 | N | C5 | H5 | 179.8° | 179.9° |
| C7 | C3 | N | C5 | 0.1° | 0.0° |
| C3 | C7 | F | C4 | 180.0° | 180.0° |
| C3 | C7 | C4 | C6 | 0.2° | 0.0° |
| C3 | C7 | C4 | H4 | 179.8° | 180.0° |
| H3 | C3 | N | C5 | 180.0° | 179.9° |
| H3 | C3 | C7 | F | 0.2° | 0.0° |
| H3 | C3 | C7 | C4 | 179.8° | 180.0° |
| O6 | P1 | O7 | O4 | 121.5° | 126.0° |
| O6 | P1 | O4 | HO4 | 115.5° | 50.9° |
| O6 | P1 | O7 | HO7 | 72.8° | 51.4° |
| O7 | P1 | O4 | HO4 | 121.0° | 74.6° |
| O4 | P1 | O7 | HO7 | 165.7° | 74.6° |
| N | C5 | C6 | C4 | 0.2° | 0.0° |
| N | C5 | C6 | H5 | 180.0° | 179.9° |
| N | C5 | C6 | H6 | 179.8° | 180.0° |
| F | C7 | C4 | C6 | 179.7° | 180.0° |
| F | C7 | C4 | H4 | 0.3° | 0.0° |
| C7 | C4 | C6 | H4 | 180.0° | 179.9° |
| C7 | C4 | C6 | C5 | 0.0° | 0.0° |
| C7 | C4 | C6 | H6 | 180.0° | 180.0° |
| C4 | C6 | C5 | H6 | 180.0° | 180.0° |
| C4 | C6 | C5 | H5 | 179.8° | 179.9° |
| H4 | C4 | C6 | C5 | 180.0° | 180.0° |
| H4 | C4 | C6 | H6 | 0.0° | 0.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
