# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:14:04 2019
#
#   Ligand name: 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose
#   Random seed: 3628800
#   SMILES string: O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]1F
#
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
50A        50A '2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose' saccharide 22 14 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_50A
#
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
50A         O1     O   OH1    0    .      -2.9427   -1.5074   -0.4447
50A         P      P   P      0    .       3.0611    1.7129   -1.3912
50A         C1     C   CH1    0    .      -1.5608   -1.5191   -0.5013
50A         C2     C   CH1    0    .      -1.0538   -1.5747    0.7217
50A         F2     F   F      0    .      -1.9612   -2.2051    1.5922
50A         C3     C   CH1    0    .      -0.8261   -0.0289    1.1761
50A         O3     O   OH1    0    .      -2.0415    0.5224    1.6529
50A         C4     C   CH1    0    .      -0.4200    0.6324    0.0519
50A         O4     O   O2     0    .      -1.0229   -0.1486   -1.1256
50A         C5     C   CH2    0    .       1.0953    0.6283   -0.0387
50A         O5     O   O2     0    .       1.4923    1.2317   -1.2364
50A         OP1    O   O      0    .       3.2763    2.9869   -0.6099
50A         OP2    O   OP    -1    .       3.9733    0.6346   -0.8570
50A         OP3    O   OP    -1    .       3.3710    1.9578   -2.8487
50A         HO1    H   HOH1   0    .      -3.2898   -2.0862   -1.1054
50A         H1     H   HCH1   0    .      -1.2104   -2.3605   -1.0896
50A         H2     H   HCH1   0    .      -0.1068   -2.1038    0.7098
50A         H3     H   HCH1   0    .      -0.0586    0.0262    1.9386
50A         HO3    H   HOH1   0    .      -1.9417    0.7675    2.5594
50A         H4     H   HCH1   0    .      -0.7983    1.6475    0.0591
50A         H5     H   HCH2   0    .       1.5090    1.1801    0.7987
50A         H5A    H   HCH2   0    .       1.4564   -0.3942   -0.0118
#
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
50A   O1      C1    single        1.383 0.020     1.383
50A   O1      HO1   single        0.850 0.020     0.980
50A   O5      P     single        1.648 0.020     1.648
50A   OP1     P     deloc         1.510 0.020     1.510
50A   OP2     P     deloc         1.510 0.020     1.510
50A   P       OP3   deloc         1.510 0.020     1.510
50A   C1      C2    single        1.325 0.020     1.325
50A   C1      O4    single        1.599 0.020     1.599
50A   C1      H1    single        0.970 0.020     1.090
50A   F2      C2    single        1.407 0.020     1.407
50A   C2      C3    single        1.627 0.020     1.627
50A   C2      H2    single        0.970 0.020     1.090
50A   O3      C3    single        1.417 0.020     1.417
50A   C3      C4    single        1.366 0.020     1.366
50A   C3      H3    single        0.970 0.020     1.090
50A   O3      HO3   single        0.850 0.020     0.980
50A   O4      C4    single        1.536 0.020     1.536
50A   C4      C5    single        1.518 0.020     1.518
50A   C4      H4    single        0.970 0.020     1.090
50A   C5      O5    single        1.399 0.020     1.399
50A   C5      H5    single        0.970 0.020     1.090
50A   C5      H5A   single        0.970 0.020     1.090
#
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
50A   HO1     O1      C1          109.47 3.000
50A   OP3     P       OP2         109.47 3.000
50A   OP3     P       OP1         109.47 3.000
50A   OP2     P       OP1         109.47 3.000
50A   OP3     P       O5          109.47 3.000
50A   OP2     P       O5          109.47 3.000
50A   OP1     P       O5          109.47 3.000
50A   H1      C1      O4          110.14 3.000
50A   H1      C1      C2          110.15 3.000
50A   O4      C1      C2          105.52 3.000
50A   H1      C1      O1          110.58 3.000
50A   O4      C1      O1          110.17 3.000
50A   C2      C1      O1          110.17 3.000
50A   H2      C2      C3          110.14 3.000
50A   H2      C2      F2          110.57 3.000
50A   C3      C2      F2          110.07 3.000
50A   H2      C2      C1          110.14 3.000
50A   C3      C2      C1          105.75 3.000
50A   F2      C2      C1          110.07 3.000
50A   H3      C3      C4          110.12 3.000
50A   H3      C3      O3          110.55 3.000
50A   C4      C3      O3          110.09 3.000
50A   H3      C3      C2          110.12 3.000
50A   C4      C3      C2          105.76 3.000
50A   O3      C3      C2          110.09 3.000
50A   HO3     O3      C3          109.47 3.000
50A   H4      C4      C5          110.58 3.000
50A   H4      C4      O4          110.14 3.000
50A   C5      C4      O4          110.16 3.000
50A   H4      C4      C3          110.14 3.000
50A   C5      C4      C3          110.16 3.000
50A   O4      C4      C3          105.55 3.000
50A   C4      O4      C1          105.57 3.000
50A   H5A     C5      H5          109.47 3.000
50A   H5A     C5      O5          109.47 3.000
50A   H5      C5      O5          109.47 3.000
50A   H5A     C5      C4          109.47 3.000
50A   H5      C5      C4          109.47 3.000
50A   O5      C5      C4          109.47 3.000
50A   C5      O5      P           118.46 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
50A Var_01         C4      C5      O5      P           163.84  30.0 1
50A Var_02         OP1     P       O5      C5          -76.21  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
50A chir_01   C1      O1      C2      O4    positiv
50A chir_02   C2      F2      C3      C1    positiv
50A chir_03   C3      O3      C2      C4    negativ
50A chir_04   C4      O4      C3      C5    negativ
