FOB
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 | 1.73Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | CG | sing | 1.51Å | 1.56Å | |
| O2 | N1 | sing | 1.42Å | 1.41Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.35Å | 1.30Å | |
| CG | CD1 | doub | 1.39Å | 1.41Å | Aromatic |
| CG | CD2 | sing | 1.39Å | 1.43Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.40Å | Aromatic |
| CD2 | CE2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | CH3 | sing | 1.51Å | 1.51Å | |
| CE1 | NZ | doub | 1.32Å | 1.35Å | Aromatic |
| CE2 | NZ | sing | 1.32Å | 1.34Å | 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 | 113.0° | 109.5° |
| OP2 | PA1 | OP1 | 112.2° | 109.5° |
| OP2 | PA1 | C4 | 105.1° | 109.5° |
| OP3 | PA1 | OP1 | 113.5° | 109.5° |
| OP3 | PA1 | C4 | 101.8° | 109.5° |
| PA1 | OP3 | H11 | 109.5° | 114.0° |
| OP1 | PA1 | C4 | 110.3° | 109.5° |
| PA1 | OP1 | H10 | 109.5° | 114.0° |
| PA1 | C4 | C3 | 109.2° | 109.5° |
| PA1 | C4 | CG | 111.0° | 109.5° |
| PA1 | C4 | H9 | 107.1° | 109.5° |
| C4 | C3 | C2 | 114.1° | 109.5° |
| C3 | C4 | CG | 110.9° | 109.4° |
| C4 | C3 | H7 | 108.3° | 109.5° |
| C4 | C3 | H8 | 108.3° | 109.5° |
| C3 | C4 | H9 | 109.7° | 109.5° |
| C3 | C2 | N1 | 98.7° | 109.5° |
| C3 | C2 | H5 | 112.1° | 109.5° |
| C3 | C2 | H6 | 112.1° | 109.5° |
| C2 | C3 | H7 | 108.3° | 109.5° |
| C2 | C3 | H8 | 108.3° | 109.4° |
| C4 | CG | CD1 | 118.8° | 120.8° |
| C4 | CG | CD2 | 122.6° | 120.8° |
| CG | C4 | H9 | 108.9° | 109.4° |
| O2 | N1 | C2 | 117.7° | 120.0° |
| O2 | N1 | C1 | 119.2° | 120.0° |
| N1 | O2 | H4 | 109.5° | 114.0° |
| C2 | N1 | C1 | 123.1° | 120.0° |
| N1 | C2 | H5 | 112.1° | 109.5° |
| N1 | C2 | H6 | 112.1° | 109.4° |
| N1 | C1 | O1 | 116.8° | 120.0° |
| N1 | C1 | CH3 | 123.6° | 120.0° |
| CD1 | CG | CD2 | 118.6° | 118.4° |
| CG | CD1 | CE1 | 119.1° | 119.2° |
| CG | CD1 | H12 | 120.5° | 120.4° |
| CG | CD2 | CE2 | 119.1° | 119.1° |
| CG | CD2 | H13 | 120.4° | 120.4° |
| CD1 | CE1 | NZ | 120.5° | 120.8° |
| CE1 | CD1 | H12 | 120.4° | 120.5° |
| CD1 | CE1 | H14 | 119.7° | 119.6° |
| CD2 | CE2 | NZ | 120.1° | 120.8° |
| CE2 | CD2 | H13 | 120.5° | 120.5° |
| CD2 | CE2 | H15 | 120.0° | 119.6° |
| O1 | C1 | CH3 | 119.6° | 120.0° |
| C1 | CH3 | H1 | 109.5° | 109.5° |
| C1 | CH3 | H2 | 109.5° | 109.5° |
| C1 | CH3 | H3 | 109.5° | 109.4° |
| CE1 | NZ | CE2 | 122.7° | 121.8° |
| NZ | CE1 | H14 | 119.8° | 119.7° |
| NZ | CE2 | H15 | 120.0° | 119.6° |
| H1 | CH3 | H2 | 109.5° | 109.5° |
| H1 | CH3 | H3 | 109.4° | 109.5° |
| H2 | CH3 | H3 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.4° |
| H7 | C3 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP2 | PA1 | OP3 | OP1 | 129.2° | 120.0° |
| OP2 | PA1 | OP3 | C4 | 112.2° | 120.0° |
| OP2 | PA1 | OP1 | C4 | 116.9° | 120.0° |
| OP2 | PA1 | C4 | C3 | 39.4° | 62.9° |
| OP2 | PA1 | C4 | CG | 162.0° | 177.2° |
| OP2 | PA1 | C4 | H9 | 79.2° | 57.2° |
| OP2 | PA1 | OP1 | H10 | 0.0° | 180.0° |
| OP2 | PA1 | OP3 | H11 | 0.0° | 60.0° |
| OP3 | PA1 | OP1 | C4 | 113.5° | 120.0° |
| OP3 | PA1 | C4 | C3 | 157.4° | 57.2° |
| OP3 | PA1 | C4 | CG | 80.0° | 62.8° |
| OP3 | PA1 | C4 | H9 | 38.7° | 177.2° |
| OP3 | PA1 | OP1 | H10 | 129.6° | 60.0° |
| OP1 | PA1 | C4 | C3 | 81.8° | 177.1° |
| OP1 | PA1 | C4 | CG | 40.8° | 57.2° |
| OP1 | PA1 | C4 | H9 | 159.6° | 62.8° |
| OP1 | PA1 | OP3 | H11 | 129.3° | 60.0° |
| PA1 | C4 | C3 | CG | 122.6° | 120.0° |
| PA1 | C4 | C3 | H9 | 117.0° | 120.1° |
| PA1 | C4 | C3 | C2 | 179.4° | 66.0° |
| PA1 | C4 | CG | H9 | 117.6° | 120.0° |
| PA1 | C4 | CG | CD1 | 112.8° | 105.0° |
| PA1 | C4 | CG | CD2 | 67.6° | 74.7° |
| PA1 | C4 | C3 | H7 | 59.9° | 54.0° |
| PA1 | C4 | C3 | H8 | 58.7° | 174.0° |
| C4 | PA1 | OP1 | H10 | 116.9° | 60.0° |
| C4 | PA1 | OP3 | H11 | 112.2° | 180.0° |
| C4 | C3 | C2 | H7 | 120.7° | 120.0° |
| C4 | C3 | C2 | H8 | 120.7° | 120.0° |
| C3 | C4 | CG | H9 | 120.8° | 120.0° |
| C4 | C3 | C2 | N1 | 150.0° | 174.5° |
| C3 | C4 | CG | CD1 | 125.6° | 135.0° |
| C3 | C4 | CG | CD2 | 54.0° | 45.3° |
| C4 | C3 | C2 | H5 | 91.8° | 54.5° |
| C4 | C3 | C2 | H6 | 31.8° | 65.5° |
| C4 | C3 | H7 | H8 | 117.9° | 120.0° |
| C2 | C3 | C4 | CG | 58.0° | 174.0° |
| C3 | C2 | N1 | O2 | 65.4° | 105.0° |
| C3 | C2 | N1 | H5 | 118.2° | 120.1° |
| C3 | C2 | N1 | H6 | 118.2° | 120.0° |
| C3 | C2 | N1 | C1 | 114.5° | 74.9° |
| C3 | C2 | H5 | H6 | 125.1° | 120.0° |
| C2 | C3 | H7 | H8 | 117.9° | 120.0° |
| C2 | C3 | C4 | H9 | 62.3° | 54.0° |
| C4 | CG | CD1 | CD2 | 179.6° | 179.7° |
| C4 | CG | CD1 | CE1 | 179.6° | 180.0° |
| C4 | CG | CD2 | CE2 | 179.5° | 180.0° |
| CG | C4 | C3 | H7 | 62.7° | 66.0° |
| CG | C4 | C3 | H8 | 178.7° | 54.0° |
| C4 | CG | CD1 | H12 | 0.4° | 0.0° |
| C4 | CG | CD2 | H13 | 0.4° | 0.0° |
| O2 | N1 | C2 | C1 | 179.9° | 179.9° |
| O2 | N1 | C1 | O1 | 1.4° | 180.0° |
| O2 | N1 | C1 | CH3 | 179.4° | 0.0° |
| O2 | N1 | C2 | H5 | 52.8° | 15.1° |
| O2 | N1 | C2 | H6 | 176.4° | 135.0° |
| C2 | N1 | C1 | O1 | 178.5° | 0.1° |
| C2 | N1 | C1 | CH3 | 0.7° | 179.9° |
| C2 | N1 | O2 | H4 | 179.2° | 0.1° |
| N1 | C2 | H5 | H6 | 125.0° | 119.9° |
| N1 | C2 | C3 | H7 | 29.3° | 65.5° |
| N1 | C2 | C3 | H8 | 89.3° | 54.5° |
| N1 | C1 | O1 | CH3 | 179.2° | 180.0° |
| N1 | C1 | CH3 | H1 | 179.1° | 90.0° |
| N1 | C1 | CH3 | H2 | 60.9° | 150.0° |
| N1 | C1 | CH3 | H3 | 59.1° | 30.0° |
| C1 | N1 | O2 | H4 | 0.7° | 180.0° |
| C1 | N1 | C2 | H5 | 127.3° | 165.0° |
| C1 | N1 | C2 | H6 | 3.7° | 45.1° |
| CG | CD1 | CE1 | H12 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.1° | 0.2° |
| CG | CD1 | CE1 | NZ | 0.1° | 0.0° |
| CD1 | CG | C4 | H9 | 4.8° | 15.0° |
| CD1 | CG | CD2 | H13 | 180.0° | 179.7° |
| CG | CD1 | CE1 | H14 | 179.9° | 180.0° |
| CD2 | CG | CD1 | CE1 | 0.0° | 0.3° |
| CG | CD2 | CE2 | H13 | 180.0° | 179.9° |
| CG | CD2 | CE2 | NZ | 0.0° | 0.1° |
| CD2 | CG | C4 | H9 | 174.8° | 165.3° |
| CD2 | CG | CD1 | H12 | 180.0° | 179.7° |
| CG | CD2 | CE2 | H15 | 180.0° | 180.0° |
| CD1 | CE1 | NZ | H14 | 180.0° | 180.0° |
| CD1 | CE1 | NZ | CE2 | 0.1° | 0.4° |
| CD2 | CE2 | NZ | CE1 | 0.0° | 0.4° |
| CD2 | CE2 | NZ | H15 | 180.0° | 179.9° |
| O1 | C1 | CH3 | H1 | 0.0° | 90.0° |
| O1 | C1 | CH3 | H2 | 120.0° | 30.0° |
| 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° | 119.9° |
| NZ | CE1 | CD1 | H12 | 180.0° | 180.0° |
| CE1 | NZ | CE2 | H15 | 180.0° | 179.7° |
| NZ | CE2 | CD2 | H13 | 180.0° | 180.0° |
| CE2 | NZ | CE1 | H14 | 179.9° | 179.6° |
| H1 | CH3 | H2 | H3 | 120.0° | 120.0° |
| H5 | C2 | C3 | H7 | 147.5° | 174.5° |
| H5 | C2 | C3 | H8 | 28.9° | 65.5° |
| H6 | C2 | C3 | H7 | 88.9° | 54.5° |
| H6 | C2 | C3 | H8 | 152.5° | 174.5° |
| H7 | C3 | C4 | H9 | 177.0° | 174.0° |
| H8 | C3 | C4 | H9 | 58.4° | 65.9° |
| H12 | CD1 | CE1 | H14 | 0.1° | 0.0° |
| H13 | CD2 | CE2 | H15 | 0.0° | 0.1° |
