# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 13:32:42 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  21  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   0.346   3.0424  -0.3767  -0.2256
 FW2  C2  C  C      0   0.242   1.7159   0.2408   0.3035
 FW2  C3  C  CH2    0  -0.576   0.4305  -0.4098  -0.1411
 FW2  C4  C  CH1    0   0.007  -0.8100   0.4310   0.1130
 FW2  C5  C  CH1    0  -0.020  -2.0981  -0.3704  -0.1429
 FW2  C6  C  CH2    0  -0.155  -3.3347   0.4818   0.0961
 FW2  O1  O  OC    -1  -0.583   4.0675   0.2838  -0.0094
 FW2  O2  O  O      0  -0.578   2.9271  -1.4723  -0.8012
 FW2  O4  O  OH1    0  -0.665  -0.7834   1.6193  -0.6504
 FW2  O5  O  OH1    0  -0.660  -2.1245  -1.5502   0.6300
 FW2  O6  O  OH1    0  -0.672  -4.4803  -0.2847  -0.1975
 FW2  H7  H  HCH2   0   0.256   0.5023  -0.6756  -1.2005
 FW2  H8  H  HCH2   0   0.276   0.3586  -1.3690   0.3812
 FW2  H1  H  HCH1   0   0.225  -0.8186   0.7578   1.1590
 FW2  H   H  HCH1   0   0.222  -2.0990  -0.7055  -1.1879
 FW2  H4  H  HCH2   0   0.187  -3.3342   0.8223   1.1437
 FW2  H3  H  HCH2   0   0.205  -3.2812   1.3793  -0.5283
 FW2  H6  H  HOH1   0   0.443  -0.7315   1.3792  -1.5822
 FW2  H5  H  HOH1   0   0.444  -2.1678  -1.3044   1.5611
 FW2  H2  H  HOH1   0   0.454  -5.2490   0.2811  -0.0859
 FW2  O3  O  O      0  -0.397   1.7360   1.1748   1.0705

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  deloc   1.243  0.020  1.243
 FW2  O6  C6  single  1.409  0.020  1.409
 FW2  O1  C1  deloc   1.238  0.020  1.238
 FW2  O5  C5  single  1.411  0.020  1.411
 FW2  C1  C2  single  1.556  0.020  1.556
 FW2  C5  C6  single  1.521  0.020  1.521
 FW2  C5  C4  single  1.538  0.020  1.538
 FW2  C2  C3  single  1.508  0.020  1.508
 FW2  C4  C3  single  1.520  0.020  1.520
 FW2  C4  O4  single  1.413  0.020  1.413
 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  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  1.209  0.020  1.209

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  128.88  3.000
 FW2  O1  C1  C2  115.76  3.000
 FW2  O2  C1  C2  115.35  3.000
 FW2  O3  C2  C3  122.33  3.000
 FW2  O3  C2  C1  120.55  3.000
 FW2  C3  C2  C1  117.08  3.000
 FW2  H8  C3  H7  104.68  3.000
 FW2  H8  C3  C4  110.58  3.000
 FW2  H7  C3  C4  110.47  3.000
 FW2  H8  C3  C2  107.06  3.000
 FW2  H7  C3  C2  109.53  3.000
 FW2  C4  C3  C2  114.06  3.000
 FW2  H1  C4  O4  105.37  3.000
 FW2  H1  C4  C5  107.91  3.000
 FW2  O4  C4  C5  111.35  3.000
 FW2  H1  C4  C3  109.33  3.000
 FW2  O4  C4  C3  111.07  3.000
 FW2  C5  C4  C3  111.55  3.000
 FW2  H   C5  O5  105.45  3.000
 FW2  H   C5  C6  108.67  3.000
 FW2  O5  C5  C6  111.55  3.000
 FW2  H   C5  C4  108.55  3.000
 FW2  C6  C5  C4  111.27  3.000
 FW2  O5  C5  C4  111.11  3.000
 FW2  H3  C6  H4  106.80  3.000
 FW2  H3  C6  O6  111.52  3.000
 FW2  H4  C6  O6  111.51  3.000
 FW2  H3  C6  C5  109.27  3.000
 FW2  H4  C6  C5  108.81  3.000
 FW2  O6  C6  C5  108.87  3.000
 FW2  H6  O4  C4  108.30  3.000
 FW2  H5  O5  C5  108.47  3.000
 FW2  H2  O6  C6  107.81  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  Var_01  C4  C3  C2  C1  -165.35  30.0  3
 FW2  Var_02  O2  C1  C2  C3   -10.55  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

