FOQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OP2 | PA1 | doub | 1.48Å | 1.51Å | |
| OP3 | PA1 | sing | 1.61Å | 1.50Å | |
| PA1 | OP1 | sing | 1.61Å | 1.49Å | |
| PA1 | C4 | sing | 1.82Å | 1.74Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.57Å | |
| O2 | N1 | sing | 1.42Å | 1.40Å | |
| C4 | CG | sing | 1.51Å | 1.57Å | |
| C2 | N1 | sing | 1.46Å | 1.48Å | |
| N1 | C1 | sing | 1.35Å | 1.30Å | |
| CG | CD1 | doub | 1.39Å | 1.42Å | Aromatic |
| CG | CD2 | sing | 1.39Å | 1.42Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | CH3 | sing | 1.51Å | 1.51Å | |
| CD2 | CE2 | doub | 1.38Å | 1.40Å | Aromatic |
| CE1 | NZ | doub | 1.32Å | 1.35Å | Aromatic |
| CE2 | NZ | sing | 1.32Å | 1.35Å | Aromatic |
| CH3 | H1 | sing | 1.09Å | 1.10Å | |
| CH3 | H2 | sing | 1.09Å | 1.10Å | |
| CH3 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| OP1 | H10 | sing | 0.97Å | 0.95Å | |
| OP3 | H11 | sing | 0.97Å | 0.95Å | |
| CD1 | H12 | sing | 1.08Å | 1.08Å | |
| CD2 | H13 | sing | 1.08Å | 1.08Å | |
| CE1 | H14 | sing | 1.08Å | 1.08Å | |
| CE2 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP2 | PA1 | OP3 | 113.2° | 109.5° |
| OP2 | PA1 | OP1 | 112.5° | 109.5° |
| OP2 | PA1 | C4 | 104.8° | 109.5° |
| OP3 | PA1 | OP1 | 113.4° | 109.5° |
| OP3 | PA1 | C4 | 105.2° | 109.5° |
| PA1 | OP3 | H11 | 109.5° | 114.0° |
| OP1 | PA1 | C4 | 106.8° | 109.5° |
| PA1 | OP1 | H10 | 109.5° | 114.0° |
| PA1 | C4 | C3 | 112.3° | 109.5° |
| PA1 | C4 | CG | 110.1° | 109.5° |
| PA1 | C4 | H9 | 106.2° | 109.5° |
| C4 | C3 | C2 | 113.6° | 109.5° |
| C3 | C4 | CG | 111.4° | 109.5° |
| C4 | C3 | H7 | 108.4° | 109.4° |
| C4 | C3 | H8 | 108.4° | 109.4° |
| C3 | C4 | H9 | 108.5° | 109.4° |
| C3 | C2 | N1 | 105.4° | 109.5° |
| C3 | C2 | H5 | 110.5° | 109.4° |
| C3 | C2 | H6 | 110.5° | 109.5° |
| C2 | C3 | H7 | 108.4° | 109.5° |
| C2 | C3 | H8 | 108.4° | 109.5° |
| O2 | N1 | C2 | 119.0° | 120.0° |
| O2 | N1 | C1 | 118.6° | 120.0° |
| N1 | O2 | H4 | 109.5° | 114.0° |
| C4 | CG | CD1 | 122.1° | 120.8° |
| C4 | CG | CD2 | 119.3° | 120.8° |
| CG | C4 | H9 | 108.1° | 109.5° |
| C2 | N1 | C1 | 122.5° | 120.0° |
| N1 | C2 | H5 | 110.5° | 109.4° |
| N1 | C2 | H6 | 110.5° | 109.5° |
| N1 | C1 | O1 | 117.3° | 120.0° |
| N1 | C1 | CH3 | 123.5° | 120.0° |
| CD1 | CG | CD2 | 118.7° | 118.4° |
| CG | CD1 | CE1 | 118.8° | 119.2° |
| CG | CD1 | H12 | 120.5° | 120.4° |
| CG | CD2 | CE2 | 119.2° | 119.1° |
| CG | CD2 | H13 | 120.4° | 120.4° |
| CD1 | CE1 | NZ | 120.4° | 120.8° |
| CE1 | CD1 | H12 | 120.6° | 120.4° |
| CD1 | CE1 | H14 | 119.8° | 119.6° |
| O1 | C1 | CH3 | 119.3° | 120.0° |
| C1 | CH3 | H1 | 109.5° | 109.4° |
| C1 | CH3 | H2 | 109.5° | 109.5° |
| C1 | CH3 | H3 | 109.5° | 109.5° |
| CD2 | CE2 | NZ | 120.2° | 120.8° |
| CE2 | CD2 | H13 | 120.4° | 120.4° |
| CD2 | CE2 | H15 | 119.9° | 119.6° |
| CE1 | NZ | CE2 | 122.7° | 121.7° |
| NZ | CE1 | H14 | 119.8° | 119.6° |
| NZ | CE2 | H15 | 119.9° | 119.6° |
| H1 | CH3 | H2 | 109.5° | 109.5° |
| H1 | CH3 | H3 | 109.4° | 109.4° |
| H2 | CH3 | H3 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP2 | PA1 | OP3 | OP1 | 129.7° | 120.0° |
| OP2 | PA1 | OP3 | C4 | 113.9° | 120.0° |
| OP2 | PA1 | OP1 | C4 | 114.5° | 120.0° |
| OP2 | PA1 | C4 | C3 | 53.2° | 177.9° |
| OP2 | PA1 | C4 | CG | 177.9° | 57.9° |
| OP2 | PA1 | C4 | H9 | 65.3° | 62.1° |
| OP2 | PA1 | OP1 | H10 | 0.0° | 175.0° |
| OP2 | PA1 | OP3 | H11 | 0.0° | 59.9° |
| OP3 | PA1 | OP1 | C4 | 115.5° | 120.0° |
| OP3 | PA1 | C4 | C3 | 66.4° | 57.9° |
| OP3 | PA1 | C4 | CG | 58.3° | 62.1° |
| OP3 | PA1 | C4 | H9 | 175.1° | 177.9° |
| OP3 | PA1 | OP1 | H10 | 130.1° | 55.0° |
| OP1 | PA1 | C4 | C3 | 172.7° | 62.1° |
| OP1 | PA1 | C4 | CG | 62.6° | 177.9° |
| OP1 | PA1 | C4 | H9 | 54.2° | 57.9° |
| OP1 | PA1 | OP3 | H11 | 129.7° | 60.0° |
| PA1 | C4 | C3 | CG | 124.0° | 120.0° |
| PA1 | C4 | C3 | H9 | 117.1° | 120.0° |
| PA1 | C4 | C3 | C2 | 179.0° | 174.6° |
| PA1 | C4 | CG | H9 | 115.6° | 120.0° |
| PA1 | C4 | CG | CD1 | 74.8° | 105.0° |
| PA1 | C4 | CG | CD2 | 105.6° | 75.3° |
| PA1 | C4 | C3 | H7 | 60.3° | 65.4° |
| PA1 | C4 | C3 | H8 | 58.4° | 54.6° |
| C4 | PA1 | OP1 | H10 | 114.5° | 65.0° |
| C4 | PA1 | OP3 | H11 | 113.9° | 180.0° |
| C4 | C3 | C2 | H7 | 120.6° | 120.0° |
| C4 | C3 | C2 | H8 | 120.6° | 120.0° |
| C3 | C4 | CG | H9 | 119.1° | 120.0° |
| C4 | C3 | C2 | N1 | 66.8° | 174.9° |
| C3 | C4 | CG | CD1 | 50.4° | 135.0° |
| C3 | C4 | CG | CD2 | 129.2° | 44.7° |
| C4 | C3 | C2 | H5 | 173.9° | 54.9° |
| C4 | C3 | C2 | H6 | 52.6° | 65.1° |
| C4 | C3 | H7 | H8 | 118.1° | 119.9° |
| C3 | C2 | N1 | O2 | 51.5° | 105.0° |
| C2 | C3 | C4 | CG | 55.0° | 65.4° |
| C3 | C2 | N1 | H5 | 119.3° | 119.9° |
| C3 | C2 | N1 | H6 | 119.3° | 120.0° |
| C3 | C2 | N1 | C1 | 129.5° | 75.0° |
| C3 | C2 | H5 | H6 | 121.9° | 120.0° |
| C2 | C3 | H7 | H8 | 118.1° | 120.0° |
| C2 | C3 | C4 | H9 | 63.9° | 54.6° |
| O2 | N1 | C2 | C1 | 179.0° | 179.9° |
| O2 | N1 | C1 | O1 | 0.4° | 180.0° |
| O2 | N1 | C1 | CH3 | 179.2° | 0.1° |
| O2 | N1 | C2 | H5 | 67.8° | 15.0° |
| O2 | N1 | C2 | H6 | 170.9° | 135.0° |
| C4 | CG | CD1 | CD2 | 179.6° | 179.7° |
| C4 | CG | CD1 | CE1 | 179.5° | 180.0° |
| C4 | CG | CD2 | CE2 | 179.5° | 180.0° |
| CG | C4 | C3 | H7 | 175.6° | 54.7° |
| CG | C4 | C3 | H8 | 65.6° | 174.6° |
| C4 | CG | CD1 | H12 | 0.5° | 0.0° |
| C4 | CG | CD2 | H13 | 0.5° | 0.0° |
| C2 | N1 | C1 | O1 | 179.4° | 0.1° |
| C2 | N1 | C1 | CH3 | 0.3° | 180.0° |
| C2 | N1 | O2 | H4 | 179.2° | 0.0° |
| N1 | C2 | H5 | H6 | 121.9° | 120.0° |
| N1 | C2 | C3 | H7 | 53.9° | 65.1° |
| N1 | C2 | C3 | H8 | 172.6° | 54.9° |
| N1 | C1 | O1 | CH3 | 179.6° | 179.9° |
| N1 | C1 | CH3 | H1 | 179.6° | 90.1° |
| N1 | C1 | CH3 | H2 | 59.6° | 150.0° |
| N1 | C1 | CH3 | H3 | 60.4° | 29.9° |
| C1 | N1 | O2 | H4 | 0.2° | 180.0° |
| C1 | N1 | C2 | H5 | 111.2° | 165.1° |
| C1 | N1 | C2 | H6 | 10.2° | 45.0° |
| CG | CD1 | CE1 | H12 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.2° | 0.3° |
| CG | CD1 | CE1 | NZ | 0.0° | 0.0° |
| CD1 | CG | C4 | H9 | 169.6° | 15.0° |
| CD1 | CG | CD2 | H13 | 179.8° | 179.7° |
| CG | CD1 | CE1 | H14 | 180.0° | 180.0° |
| CD2 | CG | CD1 | CE1 | 0.2° | 0.3° |
| CG | CD2 | CE2 | H13 | 180.0° | 180.0° |
| CG | CD2 | CE2 | NZ | 0.1° | 0.0° |
| CD2 | CG | C4 | H9 | 10.1° | 164.7° |
| CD2 | CG | CD1 | H12 | 179.8° | 179.7° |
| CG | CD2 | CE2 | H15 | 179.9° | 180.0° |
| CD1 | CE1 | NZ | H14 | 180.0° | 180.0° |
| CD1 | CE1 | NZ | CE2 | 0.1° | 0.3° |
| O1 | C1 | CH3 | H1 | 0.0° | 90.0° |
| O1 | C1 | CH3 | H2 | 120.0° | 29.9° |
| O1 | C1 | CH3 | H3 | 120.0° | 150.0° |
| C1 | CH3 | H1 | H2 | 120.0° | 120.0° |
| C1 | CH3 | H1 | H3 | 120.0° | 119.9° |
| C1 | CH3 | H2 | H3 | 120.0° | 120.1° |
| CD2 | CE2 | NZ | CE1 | 0.1° | 0.3° |
| CD2 | CE2 | NZ | H15 | 180.0° | 180.0° |
| NZ | CE1 | CD1 | H12 | 180.0° | 180.0° |
| CE1 | NZ | CE2 | H15 | 179.9° | 179.6° |
| NZ | CE2 | CD2 | H13 | 180.0° | 180.0° |
| CE2 | NZ | CE1 | H14 | 179.9° | 179.7° |
| H1 | CH3 | H2 | H3 | 120.0° | 120.0° |
| H5 | C2 | C3 | H7 | 65.5° | 174.9° |
| H5 | C2 | C3 | H8 | 53.3° | 65.1° |
| H6 | C2 | C3 | H7 | 173.2° | 54.9° |
| H6 | C2 | C3 | H8 | 68.0° | 174.9° |
| H7 | C3 | C4 | H9 | 56.8° | 174.6° |
| H8 | C3 | C4 | H9 | 175.5° | 65.4° |
| H12 | CD1 | CE1 | H14 | 0.0° | 0.0° |
| H13 | CD2 | CE2 | H15 | 0.0° | 0.0° |
