LLF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBF | CAF | sing | 1.53Å | 1.53Å | |
| CBF | F1 | sing | 1.40Å | 1.43Å | |
| CBF | F2 | sing | 1.40Å | 1.45Å | |
| CBF | HBF | sing | 1.09Å | 1.10Å | |
| CAF | NF | sing | 1.47Å | 1.45Å | |
| CAF | HAF1 | sing | 1.09Å | 1.10Å | |
| CAF | HAF2 | sing | 1.09Å | 1.10Å | |
| NF | C4A | doub | 1.29Å | 1.32Å | |
| C4A | C4 | sing | 1.48Å | 1.49Å | |
| C4A | H4A | sing | 1.08Å | 1.08Å | |
| C4 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.46Å | |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | C2A | sing | 1.51Å | 1.50Å | |
| C2 | N1 | doub | 1.32Å | 1.37Å | Aromatic |
| C2A | H2A1 | sing | 1.09Å | 1.10Å | |
| C2A | H2A2 | sing | 1.09Å | 1.10Å | |
| C2A | H2A3 | sing | 1.09Å | 1.10Å | |
| N1 | C6 | sing | 1.32Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C5M | sing | 1.51Å | 1.50Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5M | O4P | sing | 1.43Å | 1.45Å | |
| C5M | H5M1 | sing | 1.09Å | 1.10Å | |
| C5M | H5M2 | sing | 1.09Å | 1.10Å | |
| O4P | P | sing | 1.61Å | 1.60Å | |
| P | OP1 | sing | 1.61Å | 1.45Å | |
| P | OP2 | sing | 1.61Å | 1.47Å | |
| P | OP3 | doub | 1.48Å | 1.47Å | |
| OP1 | HP1 | sing | 0.97Å | 0.95Å | |
| OP2 | HP2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CBF | F1 | 103.6° | 109.5° |
| CAF | CBF | F2 | 111.0° | 109.5° |
| CAF | CBF | HBF | 112.4° | 109.5° |
| CBF | CAF | NF | 108.2° | 109.5° |
| CBF | CAF | HAF1 | 110.2° | 109.5° |
| CBF | CAF | HAF2 | 109.9° | 109.5° |
| F1 | CBF | F2 | 109.9° | 109.5° |
| F1 | CBF | HBF | 113.5° | 109.4° |
| F2 | CBF | HBF | 106.5° | 109.4° |
| NF | CAF | HAF1 | 110.2° | 109.5° |
| NF | CAF | HAF2 | 109.9° | 109.5° |
| CAF | NF | C4A | 94.3° | 120.0° |
| HAF1 | CAF | HAF2 | 108.5° | 109.4° |
| NF | C4A | C4 | 115.6° | 120.0° |
| NF | C4A | H4A | 122.2° | 120.0° |
| C4 | C4A | H4A | 122.2° | 119.9° |
| C4A | C4 | C3 | 121.1° | 120.9° |
| C4A | C4 | C5 | 117.1° | 121.0° |
| C3 | C4 | C5 | 119.8° | 118.1° |
| C4 | C3 | O3 | 120.6° | 120.6° |
| C4 | C3 | C2 | 119.5° | 118.8° |
| C4 | C5 | C6 | 119.5° | 119.0° |
| C4 | C5 | C5M | 117.0° | 120.5° |
| O3 | C3 | C2 | 119.9° | 120.6° |
| C3 | O3 | HO3 | 109.5° | 106.8° |
| C3 | C2 | C2A | 118.7° | 119.6° |
| C3 | C2 | N1 | 119.3° | 120.8° |
| C2A | C2 | N1 | 118.2° | 119.6° |
| C2 | C2A | H2A1 | 109.5° | 109.5° |
| C2 | C2A | H2A2 | 109.4° | 109.5° |
| C2 | C2A | H2A3 | 109.5° | 109.5° |
| C2 | N1 | C6 | 122.7° | 122.1° |
| H2A1 | C2A | H2A2 | 109.5° | 109.5° |
| H2A1 | C2A | H2A3 | 109.4° | 109.5° |
| H2A2 | C2A | H2A3 | 109.5° | 109.4° |
| N1 | C6 | C5 | 119.3° | 121.0° |
| N1 | C6 | H6 | 120.4° | 119.5° |
| C6 | C5 | C5M | 120.0° | 120.5° |
| C5 | C6 | H6 | 120.3° | 119.5° |
| C5 | C5M | O4P | 119.0° | 109.5° |
| C5 | C5M | H5M1 | 104.2° | 109.5° |
| C5 | C5M | H5M2 | 106.4° | 109.5° |
| O4P | C5M | H5M1 | 104.2° | 109.5° |
| O4P | C5M | H5M2 | 106.4° | 109.5° |
| C5M | O4P | P | 123.4° | 106.8° |
| H5M1 | C5M | H5M2 | 117.2° | 109.4° |
| O4P | P | OP1 | 101.3° | 109.5° |
| O4P | P | OP2 | 113.1° | 109.4° |
| O4P | P | OP3 | 114.4° | 109.5° |
| OP1 | P | OP2 | 108.3° | 109.5° |
| OP1 | P | OP3 | 109.0° | 109.5° |
| P | OP1 | HP1 | 109.5° | 106.8° |
| OP2 | P | OP3 | 110.2° | 109.5° |
| P | OP2 | HP2 | 109.5° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CBF | F1 | F2 | 118.6° | 120.0° |
| CAF | CBF | F1 | HBF | 122.3° | 120.0° |
| CAF | CBF | F2 | HBF | 122.7° | 120.0° |
| CBF | CAF | NF | HAF1 | 120.5° | 120.0° |
| CBF | CAF | NF | HAF2 | 120.0° | 120.0° |
| CBF | CAF | HAF1 | HAF2 | 120.3° | 120.0° |
| CBF | CAF | NF | C4A | 108.9° | 115.0° |
| F1 | CBF | F2 | HBF | 123.3° | 119.9° |
| F1 | CBF | CAF | NF | 158.6° | 60.0° |
| F1 | CBF | CAF | HAF1 | 80.9° | 180.0° |
| F1 | CBF | CAF | HAF2 | 38.6° | 60.0° |
| F2 | CBF | CAF | NF | 40.7° | 60.0° |
| F2 | CBF | CAF | HAF1 | 161.2° | 60.0° |
| F2 | CBF | CAF | HAF2 | 79.3° | 180.0° |
| HBF | CBF | CAF | NF | 78.4° | 180.0° |
| HBF | CBF | CAF | HAF1 | 42.1° | 60.0° |
| HBF | CBF | CAF | HAF2 | 161.5° | 60.0° |
| NF | CAF | HAF1 | HAF2 | 120.3° | 120.0° |
| CAF | NF | C4A | C4 | 154.2° | 180.0° |
| CAF | NF | C4A | H4A | 25.8° | 0.0° |
| HAF1 | CAF | NF | C4A | 11.6° | 125.0° |
| HAF2 | CAF | NF | C4A | 131.1° | 5.0° |
| NF | C4A | C4 | H4A | 180.0° | 179.9° |
| NF | C4A | C4 | C3 | 6.2° | 0.2° |
| NF | C4A | C4 | C5 | 157.6° | 180.0° |
| C4A | C4 | C3 | C5 | 163.4° | 179.8° |
| C4A | C4 | C3 | O3 | 15.2° | 0.2° |
| C4A | C4 | C3 | C2 | 163.1° | 179.7° |
| C4A | C4 | C5 | C6 | 163.9° | 180.0° |
| C4A | C4 | C5 | C5M | 5.0° | 0.0° |
| H4A | C4A | C4 | C3 | 173.8° | 179.8° |
| H4A | C4A | C4 | C5 | 22.4° | 0.0° |
| C4 | C3 | O3 | C2 | 178.3° | 179.5° |
| C4 | C3 | O3 | HO3 | 36.0° | 90.0° |
| C4 | C3 | C2 | C2A | 157.9° | 179.7° |
| C4 | C3 | C2 | N1 | 0.4° | 0.5° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | C5 | C5M | 159.0° | 179.8° |
| C5 | C4 | C3 | O3 | 178.6° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.5° |
| C4 | C5 | C6 | N1 | 0.1° | 0.1° |
| C4 | C5 | C6 | C5M | 158.2° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C4 | C5 | C5M | O4P | 103.8° | 180.0° |
| C4 | C5 | C5M | H5M1 | 11.6° | 60.0° |
| C4 | C5 | C5M | H5M2 | 136.2° | 60.0° |
| O3 | C3 | C2 | C2A | 23.8° | 0.2° |
| O3 | C3 | C2 | N1 | 178.7° | 180.0° |
| C2 | C3 | O3 | HO3 | 142.2° | 90.5° |
| C3 | C2 | C2A | N1 | 157.7° | 179.8° |
| C3 | C2 | C2A | H2A1 | 77.9° | 90.2° |
| C3 | C2 | C2A | H2A2 | 162.1° | 29.8° |
| C3 | C2 | C2A | H2A3 | 42.1° | 149.7° |
| C3 | C2 | N1 | C6 | 0.3° | 0.2° |
| C2 | C2A | H2A1 | H2A2 | 120.0° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 120.0° | 120.0° |
| C2 | C2A | H2A2 | H2A3 | 120.0° | 120.0° |
| C2A | C2 | N1 | C6 | 157.9° | 180.0° |
| N1 | C2 | C2A | H2A1 | 79.9° | 89.9° |
| N1 | C2 | C2A | H2A2 | 40.1° | 150.0° |
| N1 | C2 | C2A | H2A3 | 160.1° | 30.1° |
| C2 | N1 | C6 | C5 | 0.2° | 0.1° |
| C2 | N1 | C6 | H6 | 179.8° | 180.0° |
| H2A1 | C2A | H2A2 | H2A3 | 120.0° | 120.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | C5M | 158.3° | 179.9° |
| C6 | C5 | C5M | O4P | 97.4° | 0.0° |
| C6 | C5 | C5M | H5M1 | 147.1° | 120.0° |
| C6 | C5 | C5M | H5M2 | 22.6° | 120.0° |
| C5M | C5 | C6 | H6 | 21.6° | 0.0° |
| C5 | C5M | O4P | H5M1 | 115.5° | 120.0° |
| C5 | C5M | O4P | H5M2 | 120.0° | 120.1° |
| C5 | C5M | H5M1 | H5M2 | 117.3° | 120.0° |
| C5 | C5M | O4P | P | 128.3° | 180.0° |
| O4P | C5M | H5M1 | H5M2 | 117.3° | 120.0° |
| C5M | O4P | P | OP1 | 165.7° | 65.0° |
| C5M | O4P | P | OP2 | 78.6° | 175.0° |
| C5M | O4P | P | OP3 | 48.7° | 55.1° |
| H5M1 | C5M | O4P | P | 12.9° | 60.0° |
| H5M2 | C5M | O4P | P | 111.7° | 59.9° |
| O4P | P | OP1 | OP2 | 119.2° | 120.0° |
| O4P | P | OP1 | OP3 | 120.9° | 120.0° |
| O4P | P | OP2 | OP3 | 129.5° | 119.9° |
| O4P | P | OP1 | HP1 | 142.8° | 60.0° |
| O4P | P | OP2 | HP2 | 21.9° | 180.0° |
| OP1 | P | OP2 | OP3 | 119.1° | 120.0° |
| OP1 | P | OP2 | HP2 | 133.4° | 60.0° |
| OP2 | P | OP1 | HP1 | 23.5° | 60.0° |
| OP3 | P | OP1 | HP1 | 96.3° | 180.0° |
| OP3 | P | OP2 | HP2 | 107.5° | 60.0° |
