# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 16:14:30 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (4~{R},5~{S})-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)[C@H](O)CC(=O)C(O)=O
#
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
 FW2  FW2  '(4~{R},5~{S})-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid'  ligand  22  12  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FW2
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
 FW2  C1   C  C     0   0.483   3.0258  -0.3716  -0.2232
 FW2  C2   C  C     0   0.299   1.7267   0.3058   0.2488
 FW2  C3   C  CH2   0  -0.588   0.4604  -0.3832  -0.1524
 FW2  C4   C  CH1   0   0.003  -0.7841   0.4645   0.0698
 FW2  C5   C  CH1   0  -0.023  -2.0631  -0.3588  -0.1603
 FW2  C6   C  CH2   0  -0.157  -3.3057   0.4828   0.0846
 FW2  O1   O  OH1   0  -0.570   4.0870   0.2103   0.2886
 FW2  O2   O  O     0  -0.404   3.0324  -1.3160  -0.9667
 FW2  O4   O  OH1   0  -0.659  -0.7578   1.6222  -0.7338
 FW2  O5   O  OH1   0  -0.658  -2.0619  -1.5294   0.6246
 FW2  O6   O  OH1   0  -0.670  -4.4443  -0.2957  -0.2001
 FW2  H7   H  HCH2  0   0.282   0.5289  -0.7067  -1.1958
 FW2  H8   H  HCH2  0   0.303   0.4086  -1.3108   0.4283
 FW2  H1   H  HCH1  0   0.238  -0.7941   0.8253   1.1042
 FW2  H    H  HCH1  0   0.229  -2.0713  -0.7038  -1.2020
 FW2  H4   H  HCH2  0   0.190  -3.3009   0.8257   1.1312
 FW2  H3   H  HCH2  0   0.207  -3.2638   1.3794  -0.5422
 FW2  H11  H  HOH1  0   0.493   4.8954  -0.2307  -0.0159
 FW2  H6   H  HOH1  0   0.446  -0.7618   1.3535  -1.6596
 FW2  H5   H  HOH1  0   0.446  -2.1299  -1.2777   1.5527
 FW2  H2   H  HOH1  0   0.455  -5.2186   0.2623  -0.0866
 FW2  O3   O  O     0  -0.344   1.7933   1.3009   0.9184

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
 FW2  O2  C1   double  1.202  0.020  1.202
 FW2  O6  C6   single  1.408  0.020  1.408
 FW2  O1  C1   single  1.314  0.020  1.314
 FW2  O5  C5   single  1.409  0.020  1.409
 FW2  C1  C2   single  1.539  0.020  1.539
 FW2  C5  C6   single  1.521  0.020  1.521
 FW2  C5  C4   single  1.538  0.020  1.538
 FW2  C2  C3   single  1.496  0.020  1.496
 FW2  C4  C3   single  1.522  0.020  1.522
 FW2  C4  O4   single  1.410  0.020  1.410
 FW2  C3  H7   single  0.970  0.020  1.090
 FW2  C3  H8   single  0.970  0.020  1.090
 FW2  C4  H1   single  0.970  0.020  1.090
 FW2  C5  H    single  0.970  0.020  1.090
 FW2  C6  H4   single  0.970  0.020  1.090
 FW2  C6  H3   single  0.970  0.020  1.090
 FW2  O1  H11  single  0.850  0.020  0.980
 FW2  O4  H6   single  0.850  0.020  0.980
 FW2  O5  H5   single  0.850  0.020  0.980
 FW2  O6  H2   single  0.850  0.020  0.980
 FW2  C2  O3   double  1.201  0.020  1.201

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
 FW2  O2   C1  O1  125.76  3.000
 FW2  O1   C1  C2  111.55  3.000
 FW2  O2   C1  C2  122.69  3.000
 FW2  O3   C2  C3  125.30  3.000
 FW2  O3   C2  C1  119.25  3.000
 FW2  C3   C2  C1  115.43  3.000
 FW2  H8   C3  H7  104.95  3.000
 FW2  H8   C3  C4  110.82  3.000
 FW2  H7   C3  C4  110.79  3.000
 FW2  H8   C3  C2  106.73  3.000
 FW2  H7   C3  C2  109.80  3.000
 FW2  C4   C3  C2  113.35  3.000
 FW2  H1   C4  O4  105.55  3.000
 FW2  H1   C4  C5  108.06  3.000
 FW2  O4   C4  C5  111.70  3.000
 FW2  H1   C4  C3  109.19  3.000
 FW2  O4   C4  C3  111.03  3.000
 FW2  C5   C4  C3  111.09  3.000
 FW2  H    C5  O5  105.52  3.000
 FW2  H    C5  C6  108.71  3.000
 FW2  O5   C5  C6  111.76  3.000
 FW2  H    C5  C4  108.45  3.000
 FW2  C6   C5  C4  111.04  3.000
 FW2  O5   C5  C4  111.13  3.000
 FW2  H3   C6  H4  106.79  3.000
 FW2  H3   C6  O6  111.59  3.000
 FW2  H4   C6  O6  111.57  3.000
 FW2  H3   C6  C5  109.26  3.000
 FW2  H4   C6  C5  108.77  3.000
 FW2  O6   C6  C5  108.79  3.000
 FW2  H11  O1  C1  110.46  3.000
 FW2  H6   O4  C4  108.58  3.000
 FW2  H5   O5  C5  108.62  3.000
 FW2  H2   O6  C6  107.85  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
 FW2  CONST_01  H11  O1  C1  C2   180.00   0.0  0
 FW2  Var_01    C4   C3  C2  C1  -167.58  30.0  3
 FW2  Var_02    O2   C1  C2  C3     6.72  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
 FW2  chir_01  C4  C5  C3  O4  negativ
 FW2  chir_02  C5  O5  C4  C6  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 FW2  plan-1  C1   0.020
 FW2  plan-1  C2   0.020
 FW2  plan-1  C3   0.020
 FW2  plan-1  O3   0.020
 FW2  plan-2  C1   0.020
 FW2  plan-2  C2   0.020
 FW2  plan-2  O1   0.020
 FW2  plan-2  O2   0.020
 FW2  plan-2  H11  0.020

