# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 03:30:11 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: (2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@]1(O)OC[C@H](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
 FZU  FZU  (2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol  ligand  24  12  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FZU
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
 FZU  C1   C  CH2   0  -0.176  19.1756  -6.0718  17.1543
 FZU  O1   O  OH1   0  -0.667  19.7001  -6.5930  15.9598
 FZU  C2   C  CT    0   0.438  19.5435  -4.5929  17.2488
 FZU  O2   O  OH1   0  -0.667  18.8784  -3.9506  16.2022
 FZU  C3   C  CH1   0  -0.012  21.0661  -4.3575  17.1690
 FZU  O3   O  OH1   0  -0.667  21.6850  -5.2588  18.0503
 FZU  C4   C  CH1   0  -0.016  21.4148  -2.9148  17.5470
 FZU  O4   O  OH1   0  -0.668  22.8177  -2.8160  17.5321
 FZU  C5   C  CH1   0   0.010  20.8123  -2.5673  18.8984
 FZU  O5   O  OH1   0  -0.667  21.0696  -1.2038  19.1469
 FZU  C6   C  CH2   0  -0.233  19.3131  -2.8473  18.8525
 FZU  O6   O  O2    0  -0.499  19.0513  -4.1890  18.5031
 FZU  H1   H  HCH2  0   0.212  18.0793  -6.1466  17.1853
 FZU  H2   H  HCH2  0   0.214  19.5582  -6.5927  18.0362
 FZU  H3   H  HOH1  0   0.457  19.6218  -7.5500  15.9913
 FZU  H4   H  HOH1  0   0.455  19.2964  -3.1184  15.9589
 FZU  H5   H  HCH1  0   0.238  21.3893  -4.5338  16.1338
 FZU  H6   H  HOH1  0   0.451  22.6145  -5.0129  18.1137
 FZU  H7   H  HCH1  0   0.209  20.9818  -2.2277  16.8010
 FZU  H8   H  HOH1  0   0.454  23.0671  -1.9663  17.9112
 FZU  H9   H  HCH1  0   0.220  21.2722  -3.2016  19.6666
 FZU  H10  H  HOH1  0   0.458  20.9606  -1.0356  20.0878
 FZU  H11  H  HCH2  0   0.210  18.8294  -2.1428  18.1625
 FZU  H12  H  HCH2  0   0.247  18.8683  -2.6902  19.8368

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
 FZU  O1  C1   single  1.405  0.020  1.405
 FZU  O2  C2   single  1.397  0.020  1.397
 FZU  C1  C2   single  1.527  0.020  1.527
 FZU  C2  C3   single  1.543  0.020  1.543
 FZU  C2  O6   single  1.407  0.020  1.407
 FZU  C3  C4   single  1.532  0.020  1.532
 FZU  C3  O3   single  1.404  0.020  1.404
 FZU  C4  O4   single  1.406  0.020  1.406
 FZU  C4  C5   single  1.520  0.020  1.520
 FZU  O6  C6   single  1.411  0.020  1.411
 FZU  C5  C6   single  1.526  0.020  1.526
 FZU  C5  O5   single  1.410  0.020  1.410
 FZU  C1  H1   single  0.970  0.020  1.090
 FZU  C1  H2   single  0.970  0.020  1.090
 FZU  O1  H3   single  0.850  0.020  0.980
 FZU  O2  H4   single  0.850  0.020  0.980
 FZU  C3  H5   single  0.970  0.020  1.090
 FZU  O3  H6   single  0.850  0.020  0.980
 FZU  C4  H7   single  0.970  0.020  1.090
 FZU  O4  H8   single  0.850  0.020  0.980
 FZU  C5  H9   single  0.970  0.020  1.090
 FZU  O5  H10  single  0.850  0.020  0.980
 FZU  C6  H11  single  0.970  0.020  1.090
 FZU  C6  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
 FZU  H2   C1  H1   107.09  3.000
 FZU  H2   C1  C2   109.10  3.000
 FZU  H1   C1  C2   107.72  3.000
 FZU  H2   C1  O1   112.24  3.000
 FZU  H1   C1  O1   111.78  3.000
 FZU  C2   C1  O1   108.79  3.000
 FZU  H3   O1  C1   108.14  3.000
 FZU  O6   C2  C3   110.35  3.000
 FZU  O6   C2  O2   111.69  3.000
 FZU  C3   C2  O2   111.16  3.000
 FZU  O6   C2  C1   104.42  3.000
 FZU  C3   C2  C1   112.48  3.000
 FZU  O2   C2  C1   106.52  3.000
 FZU  H4   O2  C2   112.35  3.000
 FZU  H5   C3  C4   108.46  3.000
 FZU  H5   C3  O3   111.02  3.000
 FZU  C4   C3  O3   110.44  3.000
 FZU  H5   C3  C2   108.34  3.000
 FZU  O3   C3  C2   107.73  3.000
 FZU  C4   C3  C2   110.83  3.000
 FZU  H6   O3  C3   107.62  3.000
 FZU  H7   C4  C5   107.66  3.000
 FZU  H7   C4  O4   109.92  3.000
 FZU  C5   C4  O4   112.87  3.000
 FZU  H7   C4  C3   109.30  3.000
 FZU  C5   C4  C3   110.15  3.000
 FZU  O4   C4  C3   106.90  3.000
 FZU  H8   O4  C4   108.43  3.000
 FZU  H9   C5  C6   109.07  3.000
 FZU  H9   C5  O5   111.06  3.000
 FZU  C6   C5  O5   111.23  3.000
 FZU  H9   C5  C4   108.92  3.000
 FZU  O5   C5  C4   107.79  3.000
 FZU  C6   C5  C4   108.71  3.000
 FZU  H10  O5  C5   108.72  3.000
 FZU  H12  C6  H11  107.15  3.000
 FZU  H12  C6  O6   106.53  3.000
 FZU  H11  C6  O6   111.87  3.000
 FZU  H12  C6  C5   110.29  3.000
 FZU  H11  C6  C5   109.51  3.000
 FZU  O6   C6  C5   111.36  3.000
 FZU  C6   O6  C2   115.40  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
 FZU  Var_01  C5  C6  O6  C2  -60.00  30.0  1

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
 FZU  chir_01  C2  C1  C3  O6  positiv
 FZU  chir_02  C3  O3  C2  C4  negativ
 FZU  chir_03  C4  O4  C3  C5  negativ
 FZU  chir_04  C5  O5  C4  C6  positiv

