NAF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.49Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.39Å | |
| C2 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C3 | C1' | sing | 1.51Å | 1.54Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1' | O1' | sing | 1.43Å | 1.33Å | |
| C1' | O2' | sing | 1.43Å | 1.44Å | |
| C1' | C2' | sing | 1.53Å | 1.55Å | |
| O1' | HO1 | sing | 0.97Å | 0.95Å | |
| O2' | HO2 | sing | 0.97Å | 0.95Å | |
| C2' | F1' | sing | 1.40Å | 1.43Å | |
| C2' | F2' | sing | 1.40Å | 1.43Å | |
| C2' | F3' | sing | 1.40Å | 1.40Å | |
| N1 | CM1 | sing | 1.47Å | 1.45Å | |
| N1 | CM2 | sing | 1.47Å | 1.47Å | |
| N1 | CM3 | sing | 1.47Å | 1.51Å | |
| CM1 | HM11 | sing | 1.09Å | 1.11Å | |
| CM1 | HM12 | sing | 1.09Å | 1.11Å | |
| CM1 | HM13 | sing | 1.09Å | 1.11Å | |
| CM2 | HM21 | sing | 1.09Å | 1.11Å | |
| CM2 | HM22 | sing | 1.09Å | 1.12Å | |
| CM2 | HM23 | sing | 1.09Å | 1.11Å | |
| CM3 | HM31 | sing | 1.09Å | 1.11Å | |
| CM3 | HM32 | sing | 1.09Å | 1.11Å | |
| CM3 | HM33 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.2° | 120.0° |
| C2 | C1 | N1 | 121.2° | 120.0° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.1° |
| C6 | C1 | N1 | 120.4° | 120.0° |
| C1 | C6 | C5 | 121.1° | 120.0° |
| C1 | C6 | H6 | 122.5° | 120.0° |
| C1 | N1 | CM1 | 104.9° | 109.5° |
| C1 | N1 | CM2 | 117.0° | 109.5° |
| C1 | N1 | CM3 | 119.7° | 109.5° |
| C3 | C2 | H2 | 120.7° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C2 | C3 | C1' | 119.6° | 120.0° |
| C4 | C3 | C1' | 120.8° | 120.0° |
| C3 | C4 | C5 | 122.2° | 120.0° |
| C3 | C4 | H4 | 121.1° | 120.0° |
| C3 | C1' | O1' | 90.0° | 109.4° |
| C3 | C1' | O2' | 113.5° | 109.5° |
| C3 | C1' | C2' | 115.5° | 109.5° |
| C5 | C4 | H4 | 116.7° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C4 | C5 | H5 | 119.5° | 120.1° |
| C6 | C5 | H5 | 121.0° | 120.0° |
| C5 | C6 | H6 | 116.4° | 120.0° |
| O1' | C1' | O2' | 114.7° | 109.4° |
| O1' | C1' | C2' | 107.9° | 109.4° |
| C1' | O1' | HO1 | 90.0° | 106.8° |
| O2' | C1' | C2' | 113.2° | 109.5° |
| C1' | O2' | HO2 | 113.5° | 106.7° |
| C1' | C2' | F1' | 114.6° | 109.5° |
| C1' | C2' | F2' | 107.0° | 109.5° |
| C1' | C2' | F3' | 113.0° | 109.5° |
| F1' | C2' | F2' | 112.7° | 109.4° |
| F1' | C2' | F3' | 103.4° | 109.5° |
| F2' | C2' | F3' | 105.9° | 109.5° |
| CM1 | N1 | CM2 | 104.5° | 109.5° |
| CM1 | N1 | CM3 | 118.7° | 109.4° |
| N1 | CM1 | HM11 | 104.9° | 109.4° |
| N1 | CM1 | HM12 | 113.9° | 109.5° |
| N1 | CM1 | HM13 | 113.9° | 109.5° |
| CM2 | N1 | CM3 | 91.1° | 109.4° |
| N1 | CM2 | HM21 | 117.0° | 109.5° |
| N1 | CM2 | HM22 | 109.5° | 109.5° |
| N1 | CM2 | HM23 | 109.5° | 109.4° |
| N1 | CM3 | HM31 | 119.7° | 109.5° |
| N1 | CM3 | HM32 | 108.5° | 109.5° |
| N1 | CM3 | HM33 | 108.5° | 109.5° |
| HM11 | CM1 | HM12 | 114.0° | 109.5° |
| HM11 | CM1 | HM13 | 114.0° | 109.5° |
| HM12 | CM1 | HM13 | 96.6° | 109.5° |
| HM21 | CM2 | HM22 | 109.4° | 109.5° |
| HM21 | CM2 | HM23 | 109.5° | 109.5° |
| HM22 | CM2 | HM23 | 100.6° | 109.5° |
| HM31 | CM3 | HM32 | 108.6° | 109.5° |
| HM31 | CM3 | HM33 | 108.5° | 109.5° |
| HM32 | CM3 | HM33 | 101.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N1 | 174.6° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 4.3° | 0.4° |
| C1 | C2 | C3 | C1' | 173.4° | 179.7° |
| C2 | C1 | C6 | C5 | 1.4° | 0.3° |
| C2 | C1 | C6 | H6 | 178.6° | 179.7° |
| C2 | C1 | N1 | CM1 | 148.7° | 179.7° |
| C2 | C1 | N1 | CM2 | 96.0° | 59.7° |
| C2 | C1 | N1 | CM3 | 12.3° | 60.3° |
| C6 | C1 | C2 | C3 | 2.2° | 0.5° |
| C6 | C1 | C2 | H2 | 177.8° | 180.0° |
| C1 | C6 | C5 | C4 | 2.9° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 177.2° | 179.9° |
| C6 | C1 | N1 | CM1 | 36.8° | 0.0° |
| C6 | C1 | N1 | CM2 | 78.4° | 120.0° |
| C6 | C1 | N1 | CM3 | 173.2° | 120.0° |
| N1 | C1 | C2 | C3 | 172.3° | 179.8° |
| N1 | C1 | C2 | H2 | 7.6° | 0.3° |
| N1 | C1 | C6 | C5 | 176.0° | 180.0° |
| N1 | C1 | C6 | H6 | 4.0° | 0.0° |
| C1 | N1 | CM1 | CM2 | 123.6° | 120.1° |
| C1 | N1 | CM1 | CM3 | 137.0° | 120.0° |
| C1 | N1 | CM2 | CM3 | 124.5° | 120.0° |
| C1 | N1 | CM1 | HM11 | 180.0° | 60.0° |
| C1 | N1 | CM1 | HM12 | 54.7° | 59.9° |
| C1 | N1 | CM1 | HM13 | 54.7° | 180.0° |
| C1 | N1 | CM2 | HM21 | 180.0° | 180.0° |
| C1 | N1 | CM2 | HM22 | 54.7° | 60.0° |
| C1 | N1 | CM2 | HM23 | 54.7° | 60.0° |
| C1 | N1 | CM3 | HM31 | 179.9° | 60.0° |
| C1 | N1 | CM3 | HM32 | 54.7° | 60.0° |
| C1 | N1 | CM3 | HM33 | 54.7° | 180.0° |
| C2 | C3 | C4 | C1' | 177.7° | 179.9° |
| C2 | C3 | C4 | C5 | 2.9° | 0.1° |
| C2 | C3 | C4 | H4 | 177.1° | 179.8° |
| C2 | C3 | C1' | O1' | 87.4° | 29.9° |
| C2 | C3 | C1' | O2' | 29.7° | 149.8° |
| C2 | C3 | C1' | C2' | 162.7° | 90.1° |
| H2 | C2 | C3 | C4 | 175.7° | 179.9° |
| H2 | C2 | C3 | C1' | 6.6° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.1° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| C4 | C3 | C1' | O1' | 90.3° | 150.0° |
| C4 | C3 | C1' | O2' | 152.6° | 30.1° |
| C4 | C3 | C1' | C2' | 19.7° | 90.0° |
| C1' | C3 | C4 | C5 | 174.8° | 180.0° |
| C1' | C3 | C4 | H4 | 5.2° | 0.1° |
| C3 | C1' | O1' | O2' | 116.0° | 120.0° |
| C3 | C1' | O1' | C2' | 116.9° | 120.0° |
| C3 | C1' | O2' | C2' | 134.1° | 120.1° |
| C3 | C1' | O1' | HO1 | 180.0° | 60.0° |
| C3 | C1' | O2' | HO2 | 180.0° | 60.0° |
| C3 | C1' | C2' | F1' | 50.8° | 60.0° |
| C3 | C1' | C2' | F2' | 74.9° | 180.0° |
| C3 | C1' | C2' | F3' | 168.9° | 60.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| C4 | C5 | C6 | H6 | 177.1° | 180.0° |
| H4 | C4 | C5 | C6 | 179.2° | 180.0° |
| H4 | C4 | C5 | H5 | 0.7° | 0.1° |
| H5 | C5 | C6 | H6 | 2.8° | 0.0° |
| O1' | C1' | O2' | C2' | 124.4° | 120.0° |
| O1' | C1' | O2' | HO2 | 78.5° | 180.0° |
| O1' | C1' | C2' | F1' | 48.0° | 180.0° |
| O1' | C1' | C2' | F2' | 173.7° | 60.0° |
| O1' | C1' | C2' | F3' | 70.1° | 60.0° |
| O2' | C1' | O1' | HO1 | 64.0° | 180.0° |
| O2' | C1' | C2' | F1' | 176.0° | 60.0° |
| O2' | C1' | C2' | F2' | 58.3° | 59.9° |
| O2' | C1' | C2' | F3' | 57.9° | 180.0° |
| C2' | C1' | O1' | HO1 | 63.1° | 60.0° |
| C2' | C1' | O2' | HO2 | 45.9° | 60.1° |
| C1' | C2' | F1' | F2' | 122.7° | 120.0° |
| C1' | C2' | F1' | F3' | 123.4° | 120.0° |
| C1' | C2' | F2' | F3' | 120.8° | 120.1° |
| F1' | C2' | F2' | F3' | 112.3° | 120.0° |
| CM1 | N1 | CM2 | CM3 | 120.1° | 119.9° |
| N1 | CM1 | HM11 | HM12 | 125.2° | 119.9° |
| N1 | CM1 | HM11 | HM13 | 125.2° | 120.0° |
| N1 | CM1 | HM12 | HM13 | 119.8° | 120.1° |
| CM1 | N1 | CM2 | HM21 | 64.6° | 59.9° |
| CM1 | N1 | CM2 | HM22 | 170.2° | 179.9° |
| CM1 | N1 | CM2 | HM23 | 60.8° | 60.1° |
| CM1 | N1 | CM3 | HM31 | 49.5° | 60.0° |
| CM1 | N1 | CM3 | HM32 | 75.9° | 180.0° |
| CM1 | N1 | CM3 | HM33 | 174.7° | 60.0° |
| CM2 | N1 | CM1 | HM11 | 56.3° | 60.1° |
| CM2 | N1 | CM1 | HM12 | 68.9° | 180.0° |
| CM2 | N1 | CM1 | HM13 | 178.4° | 59.9° |
| N1 | CM2 | HM21 | HM22 | 125.3° | 120.0° |
| N1 | CM2 | HM21 | HM23 | 125.3° | 120.0° |
| N1 | CM2 | HM22 | HM23 | 115.3° | 119.9° |
| CM2 | N1 | CM3 | HM31 | 57.7° | 179.9° |
| CM2 | N1 | CM3 | HM32 | 176.9° | 60.0° |
| CM2 | N1 | CM3 | HM33 | 67.5° | 60.0° |
| CM3 | N1 | CM1 | HM11 | 43.1° | 180.0° |
| CM3 | N1 | CM1 | HM12 | 168.3° | 60.1° |
| CM3 | N1 | CM1 | HM13 | 82.2° | 60.0° |
| CM3 | N1 | CM2 | HM21 | 55.5° | 60.0° |
| CM3 | N1 | CM2 | HM22 | 69.7° | 60.0° |
| CM3 | N1 | CM2 | HM23 | 179.2° | 180.0° |
| N1 | CM3 | HM31 | HM32 | 125.3° | 120.0° |
| N1 | CM3 | HM31 | HM33 | 125.2° | 120.0° |
| N1 | CM3 | HM32 | HM33 | 114.2° | 120.0° |
| HM11 | CM1 | HM12 | HM13 | 120.0° | 120.0° |
| HM21 | CM2 | HM22 | HM23 | 115.2° | 120.0° |
| HM31 | CM3 | HM32 | HM33 | 114.2° | 120.0° |
