# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:52:54 2019
#
#   Ligand name: 2-deoxy-2-fluoro-1-O-phosphono-alpha-D-glucopyranose
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O[P](O)(O)=O)[C@H](F)[C@@H](O)[C@@H]1O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
GFP        GFP '2-deoxy-2-fluoro-1-O-phosphono-alpha-D-glucopyranose' d-saccharide 26 16 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_GFP
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
GFP         C1     C   CH1    0    .      -0.2820    0.1698   -1.1330
GFP         C2     C   CH1    0    .       1.2379    0.2036   -1.1293
GFP         C3     C   CH1    0    .       1.7919    0.1899    0.2467
GFP         C4     C   CH1    0    .       1.2510   -0.9457    1.0591
GFP         C5     C   CH1    0    .      -0.2793   -0.9817    1.0496
GFP         C6     C   CH2    0    .      -0.7983    0.2154    1.7929
GFP         O1     O   O2     0    .      -0.7141    0.0394   -2.4085
GFP         O3     O   OH1    0    .       1.4533    1.4465    0.9034
GFP         O4     O   OH1    0    .       1.7571   -2.1909    0.5196
GFP         O5     O   O2     0    .      -0.8247   -0.9697   -0.3156
GFP         O6     O   OH1    0    .      -2.0960   -0.0435    2.2448
GFP         F2     F   F      0    .       1.7135   -0.9150   -1.8173
GFP         P      P   P      0    .      -2.2081    0.5945   -2.7861
GFP         O1P    O   O      0    .      -2.5135    0.2809   -4.2612
GFP         O2P    O   OP    -1    .      -2.2607    2.1120   -2.5638
GFP         O3P    O   OP    -1    .      -3.2484   -0.0885   -1.8926
GFP         H1     H   HCH1   0    .      -0.6502    1.0941   -0.7275
GFP         H2     H   HCH1   0    .       1.5751    1.1169   -1.6405
GFP         H3     H   HCH1   0    .       2.8770    0.0955    0.1878
GFP         H4     H   HCH1   0    .       1.5923   -0.8349    2.0884
GFP         H5     H   HCH1   0    .      -0.6180   -1.8991    1.5587
GFP         H61    H   HCH2   0    .      -0.1511    0.4214    2.6460
GFP         H62    H   HCH2   0    .      -0.8102    1.0678    1.1373
GFP         HO3    H   HOH1   0    .       2.2598    1.9593    1.0530
GFP         HO4    H   HOH1   0    .       2.2464   -2.6736    1.2162
GFP         HO6    H   HOH1   0    .      -2.3007    0.5357    2.9718
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
GFP   C1      C2    single        1.520 0.020     1.520
GFP   C1      O1    single        1.353 0.020     1.353
GFP   C1      O5    single        1.504 0.020     1.504
GFP   C1      H1    single        0.970 0.020     1.090
GFP   C2      C3    single        1.483 0.020     1.483
GFP   C2      F2    single        1.397 0.020     1.397
GFP   C2      H2    single        0.970 0.020     1.090
GFP   C3      C4    single        1.497 0.020     1.497
GFP   C3      O3    single        1.458 0.020     1.458
GFP   C3      H3    single        0.970 0.020     1.090
GFP   C4      C5    single        1.531 0.020     1.531
GFP   C4      O4    single        1.448 0.020     1.448
GFP   C4      H4    single        0.970 0.020     1.090
GFP   C5      C6    single        1.502 0.020     1.502
GFP   C5      O5    single        1.470 0.020     1.470
GFP   C5      H5    single        0.970 0.020     1.090
GFP   C6      O6    single        1.398 0.020     1.398
GFP   C6      H61   single        0.970 0.020     1.090
GFP   C6      H62   single        0.970 0.020     1.090
GFP   O1      P     single        1.638 0.020     1.638
GFP   O3      HO3   single        0.850 0.020     0.980
GFP   O4      HO4   single        0.850 0.020     0.980
GFP   O6      HO6   single        0.850 0.020     0.980
GFP   P       O1P   deloc         1.539 0.020     1.539
GFP   P       O2P   deloc         1.535 0.020     1.535
GFP   P       O3P   deloc         1.532 0.020     1.532
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
GFP   H1      C1      O5          108.85 3.000
GFP   H1      C1      O1          109.23 3.000
GFP   O5      C1      O1          108.92 3.000
GFP   H1      C1      C2          108.82 3.000
GFP   O5      C1      C2          112.10 3.000
GFP   O1      C1      C2          108.89 3.000
GFP   H2      C2      F2          109.37 3.000
GFP   H2      C2      C3          108.93 3.000
GFP   F2      C2      C3          108.80 3.000
GFP   H2      C2      C1          108.90 3.000
GFP   F2      C2      C1          108.75 3.000
GFP   C3      C2      C1          112.06 3.000
GFP   H3      C3      O3          109.27 3.000
GFP   H3      C3      C4          108.85 3.000
GFP   O3      C3      C4          108.99 3.000
GFP   H3      C3      C2          108.80 3.000
GFP   O3      C3      C2          108.85 3.000
GFP   C4      C3      C2          112.05 3.000
GFP   H4      C4      O4          109.25 3.000
GFP   H4      C4      C5          108.74 3.000
GFP   O4      C4      C5          109.08 3.000
GFP   H4      C4      C3          108.79 3.000
GFP   O4      C4      C3          108.88 3.000
GFP   C5      C4      C3          112.06 3.000
GFP   H5      C5      O5          108.76 3.000
GFP   H5      C5      C6          109.18 3.000
GFP   O5      C5      C6          108.97 3.000
GFP   H5      C5      C4          108.89 3.000
GFP   O5      C5      C4          112.12 3.000
GFP   C6      C5      C4          108.89 3.000
GFP   H62     C6      H61         109.49 3.000
GFP   H62     C6      O6          109.49 3.000
GFP   H61     C6      O6          109.45 3.000
GFP   H62     C6      C5          109.50 3.000
GFP   H61     C6      C5          109.43 3.000
GFP   O6      C6      C5          109.46 3.000
GFP   P       O1      C1          118.42 3.000
GFP   HO3     O3      C3          109.45 3.000
GFP   HO4     O4      C4          109.49 3.000
GFP   C5      O5      C1          112.15 3.000
GFP   HO6     O6      C6          109.50 3.000
GFP   O3P     P       O2P         109.46 3.000
GFP   O3P     P       O1P         109.48 3.000
GFP   O2P     P       O1P         109.49 3.000
GFP   O3P     P       O1          109.50 3.000
GFP   O2P     P       O1          109.45 3.000
GFP   O1P     P       O1          109.45 3.000
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
GFP Var_01         O1P     P       O1      C1         -177.23  30.0 3
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
GFP chir_01   C1      C2      O1      O5    negativ
GFP chir_02   C2      F2      C3      C1    positiv
GFP chir_03   C3      O3      C2      C4    positiv
GFP chir_04   C4      O4      C5      C3    positiv
GFP chir_05   C5      O5      C4      C6    negativ
