# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 22:07:54 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (2~{R},3~{R},4~{S},5~{S})-2-[bis(oxidanyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1O[C@@H](C(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
 7GW  7GW  (2~{R},3~{R},4~{S},5~{S})-2-[bis(oxidanyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol  ligand  24  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7GW
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
 7GW  O1   O  OH1   0  -0.671   3.1576   1.6853  -0.0702
 7GW  C1   C  CH2   0  -0.172   2.7453   0.3388  -0.0142
 7GW  C2   C  CH1   0   0.021   1.3205   0.2463  -0.5027
 7GW  O2   O  O2    0  -0.510   0.4387   0.9034   0.4023
 7GW  C3   C  CH1   0   0.021  -0.7752   0.1901   0.5102
 7GW  C4   C  CH1   0   0.224  -1.9625   1.1415   0.3877
 7GW  O3   O  OH1   0  -0.667  -1.9326   1.7125  -0.8831
 7GW  O4   O  OH1   0  -0.675  -3.1625   0.4747   0.6574
 7GW  C5   C  CH1   0  -0.029  -0.7121  -0.8912  -0.5728
 7GW  O5   O  OH1   0  -0.663  -1.5437  -1.9652  -0.2328
 7GW  C6   C  CH1   0  -0.061   0.7865  -1.1789  -0.6349
 7GW  O6   O  OH1   0  -0.665   1.1244  -2.0096   0.4467
 7GW  H1   H  HOH1  0   0.456   4.0500   1.7369   0.2834
 7GW  H2   H  HCH2  0   0.201   3.3675  -0.2997  -0.6570
 7GW  H3   H  HCH2  0   0.202   2.8125  -0.0594   1.0050
 7GW  H4   H  HCH1  0   0.220   1.2623   0.7258  -1.4913
 7GW  H5   H  HCH1  0   0.230  -0.8410  -0.2909   1.4963
 7GW  H6   H  HOH1  0   0.460  -2.5183   2.4767  -0.8992
 7GW  H7   H  HOH1  0   0.448  -3.1868  -0.3580   0.1691
 7GW  H8   H  HCH1  0   0.242  -0.9975  -0.4616  -1.5410
 7GW  H9   H  HOH1  0   0.461  -1.6534  -2.5264  -1.0070
 7GW  H10  H  HCH1  0   0.250   1.0839  -1.6214  -1.5932
 7GW  H11  H  HOH1  0   0.458   2.0170  -2.3418   0.3151
 7GW  H12  H  HCH1  0   0.220  -1.8843   1.9155   1.1605

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
 7GW  O4  C4   single  1.399  0.020  1.399
 7GW  O3  C4   single  1.394  0.020  1.394
 7GW  C4  C3   single  1.526  0.020  1.526
 7GW  C3  O2   single  1.412  0.020  1.412
 7GW  C3  C5   single  1.532  0.020  1.532
 7GW  O2  C2   single  1.424  0.020  1.424
 7GW  C2  C6   single  1.528  0.020  1.528
 7GW  C2  C1   single  1.509  0.020  1.509
 7GW  C6  C5   single  1.527  0.020  1.527
 7GW  C6  O6   single  1.405  0.020  1.405
 7GW  C5  O5   single  1.400  0.020  1.400
 7GW  O1  C1   single  1.409  0.020  1.409
 7GW  O1  H1   single  0.850  0.020  0.980
 7GW  C1  H2   single  0.970  0.020  1.090
 7GW  C1  H3   single  0.970  0.020  1.090
 7GW  C2  H4   single  0.970  0.020  1.090
 7GW  C3  H5   single  0.970  0.020  1.090
 7GW  O3  H6   single  0.850  0.020  0.980
 7GW  O4  H7   single  0.850  0.020  0.980
 7GW  C5  H8   single  0.970  0.020  1.090
 7GW  O5  H9   single  0.850  0.020  0.980
 7GW  C6  H10  single  0.970  0.020  1.090
 7GW  O6  H11  single  0.850  0.020  0.980
 7GW  C4  H12  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
 7GW  H1   O1  C1  107.95  3.000
 7GW  H3   C1  H2  107.33  3.000
 7GW  H3   C1  C2  109.67  3.000
 7GW  H2   C1  C2  108.03  3.000
 7GW  H3   C1  O1  111.47  3.000
 7GW  H2   C1  O1  111.48  3.000
 7GW  C2   C1  O1  108.78  3.000
 7GW  H4   C2  C6  108.08  3.000
 7GW  H4   C2  O2  109.71  3.000
 7GW  C6   C2  O2  105.61  3.000
 7GW  H4   C2  C1  108.31  3.000
 7GW  C6   C2  C1  114.53  3.000
 7GW  O2   C2  C1  110.52  3.000
 7GW  C3   O2  C2  110.35  3.000
 7GW  H5   C3  C5  109.14  3.000
 7GW  H5   C3  C4  107.35  3.000
 7GW  C5   C3  C4  114.54  3.000
 7GW  H5   C3  O2  109.95  3.000
 7GW  C5   C3  O2  105.50  3.000
 7GW  C4   C3  O2  110.34  3.000
 7GW  H12  C4  O4  105.17  3.000
 7GW  H12  C4  O3  110.61  3.000
 7GW  O4   C4  O3  112.92  3.000
 7GW  H12  C4  C3  109.14  3.000
 7GW  O3   C4  C3  108.18  3.000
 7GW  O4   C4  C3  110.77  3.000
 7GW  H6   O3  C4  109.11  3.000
 7GW  H7   O4  C4  109.58  3.000
 7GW  H8   C5  C6  107.05  3.000
 7GW  H8   C5  O5  111.11  3.000
 7GW  C6   C5  O5  116.62  3.000
 7GW  H8   C5  C3  109.69  3.000
 7GW  O5   C5  C3  110.20  3.000
 7GW  C6   C5  C3  101.66  3.000
 7GW  H9   O5  C5  108.64  3.000
 7GW  H10  C6  O6  111.65  3.000
 7GW  H10  C6  C5  112.19  3.000
 7GW  O6   C6  C5  108.42  3.000
 7GW  H10  C6  C2  110.93  3.000
 7GW  O6   C6  C2  113.64  3.000
 7GW  C5   C6  C2   99.42  3.000
 7GW  H11  O6  C6  108.79  3.000

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
 7GW  chir_01  C2  O2  C6  C1  positiv
 7GW  chir_02  C3  O2  C4  C5  negativ
 7GW  chir_03  C5  O5  C3  C6  negativ
 7GW  chir_04  C6  O6  C2  C5  positiv

