# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:45:35 2019
#
#   Ligand name: 5-O-phosphono-beta-D-arabinofuranose
#   Random seed: 3628800
#   SMILES string: O[C@@H]1O[C@H](CO[P](O)(O)=O)[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
ABF        ABF '5-O-phosphono-beta-D-arabinofuranose' d-saccharide 23 14 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_ABF
#
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
ABF        C1'     C   CH1    0    .      -1.1521    0.5618   -1.5518
ABF        O1'     O   O2     0    .       0.1462    0.6487   -1.4640
ABF        C2'     C   CH1    0    .      -1.7434    1.1650   -0.1191
ABF        O2'     O   OH1    0    .      -3.0955    0.6245    0.1387
ABF        C3'     C   CH1    0    .      -0.9584    0.7788    0.7561
ABF        O3'     O   OH1    0    .      -0.8337    1.8206    1.8331
ABF        C4'     C   CH1    0    .       0.4536    0.5850    0.0097
ABF        C5'     C   CH2    0    .       1.0036   -0.6481    0.3335
ABF        O5'     O   O2     0    .       2.2261   -0.8017   -0.3286
ABF        P'      P   P      0    .       3.3222   -1.8695    0.2837
ABF         O1X    O   O      0    .       4.4251   -2.0919   -0.7234
ABF         O2X    O   OP    -1    .       3.9096   -1.3126    1.5585
ABF         O3X    O   OP    -1    .       2.6363   -3.1823    0.5771
ABF         O1     O   OH1    0    .      -1.5269   -0.7426   -1.7031
ABF        H1'     H   HCH1   0    .      -1.5102    1.1591   -2.3836
ABF        H2'     H   HCH1   0    .      -1.7651    2.2494   -0.1502
ABF         HA     H   HOH1   0    .      -3.7321    1.3144    0.0492
ABF        H3'     H   HCH1   0    .      -1.2954   -0.1646    1.1728
ABF         HB     H   HOH1   0    .      -1.3270    1.5508    2.5901
ABF        H4'     H   HCH1   0    .       1.1308    1.3853    0.2826
ABF        H5'1    H   HCH2   0    .       1.1633   -0.7027    1.4050
ABF        H5'2    H   HCH2   0    .       0.3254   -1.4379    0.0283
ABF         H1     H   HOH1   0    .      -1.8026   -0.8896   -2.5944
#
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
ABF  C1'     O1'    single        1.304 0.020     1.304
ABF  C1'     C2'    single        1.663 0.020     1.663
ABF  C1'      O1    single        1.366 0.020     1.366
ABF  C1'     H1'    single        0.970 0.020     1.090
ABF  O1'     C4'    single        1.507 0.020     1.507
ABF  C2'     O2'    single        1.479 0.020     1.479
ABF  C2'     C3'    single        1.237 0.020     1.237
ABF  C2'     H2'    single        0.970 0.020     1.090
ABF  O2'      HA    single        0.850 0.020     0.980
ABF  C3'     O3'    single        1.504 0.020     1.504
ABF  C3'     C4'    single        1.609 0.020     1.609
ABF  C3'     H3'    single        0.970 0.020     1.090
ABF  O3'      HB    single        0.850 0.020     0.980
ABF  C4'     C5'    single        1.389 0.020     1.389
ABF  C4'     H4'    single        0.970 0.020     1.090
ABF  C5'     O5'    single        1.399 0.020     1.399
ABF  C5'     H5'1   single        0.970 0.020     1.090
ABF  C5'     H5'2   single        0.970 0.020     1.090
ABF  O5'     P'     single        1.648 0.020     1.648
ABF  P'       O1X   deloc         1.510 0.020     1.510
ABF  P'       O2X   deloc         1.510 0.020     1.510
ABF  P'       O3X   deloc         1.510 0.020     1.510
ABF   O1      H1    single        0.850 0.020     0.980
#
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
ABF  H1'     C1'      O1          110.51 3.000
ABF  H1'     C1'     C2'          110.09 3.000
ABF   O1     C1'     C2'          110.14 3.000
ABF  H1'     C1'     O1'          110.09 3.000
ABF   O1     C1'     O1'          110.14 3.000
ABF  C2'     C1'     O1'          105.77 3.000
ABF  C4'     O1'     C1'          105.43 3.000
ABF  H2'     C2'     C3'          110.18 3.000
ABF  H2'     C2'     O2'          110.61 3.000
ABF  C3'     C2'     O2'          110.04 3.000
ABF  H2'     C2'     C1'          110.17 3.000
ABF  C3'     C2'     C1'          105.70 3.000
ABF  O2'     C2'     C1'          110.04 3.000
ABF   HA     O2'     C2'          109.47 3.000
ABF  H3'     C3'     C4'          110.24 3.000
ABF  H3'     C3'     O3'          110.68 3.000
ABF  C4'     C3'     O3'          110.06 3.000
ABF  H3'     C3'     C2'          110.24 3.000
ABF  C4'     C3'     C2'          105.44 3.000
ABF  O3'     C3'     C2'          110.06 3.000
ABF   HB     O3'     C3'          109.47 3.000
ABF  H4'     C4'     C5'          110.47 3.000
ABF  H4'     C4'     C3'          110.04 3.000
ABF  C5'     C4'     C3'          110.27 3.000
ABF  H4'     C4'     O1'          110.04 3.000
ABF  C5'     C4'     O1'          110.27 3.000
ABF  C3'     C4'     O1'          105.64 3.000
ABF  H5'2    C5'     H5'1         109.47 3.000
ABF  H5'2    C5'     O5'          109.47 3.000
ABF  H5'1    C5'     O5'          109.47 3.000
ABF  H5'2    C5'     C4'          109.47 3.000
ABF  H5'1    C5'     C4'          109.47 3.000
ABF  O5'     C5'     C4'          109.47 3.000
ABF  P'      O5'     C5'          118.46 3.000
ABF   O3X    P'       O2X         109.47 3.000
ABF   O3X    P'       O1X         109.47 3.000
ABF   O2X    P'       O1X         109.47 3.000
ABF   O3X    P'      O5'          109.47 3.000
ABF   O2X    P'      O5'          109.47 3.000
ABF   O1X    P'      O5'          109.47 3.000
ABF   H1      O1     C1'          109.47 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
ABF Var_01         O1X    P'      O5'     C5'          168.21  30.0 3
ABF Var_02        H5'1    C5'     O5'     P'            37.64  30.0 2
#
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
ABF chir_01  C1'     O1'     C2'      O1    positiv
ABF chir_02  C2'     O2'     C1'     C3'    positiv
ABF chir_03  C3'     O3'     C2'     C4'    negativ
ABF chir_04  C4'     O1'     C3'     C5'    negativ
