# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 15:44:09 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (3~{R})-3,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1C[C@H](C[C@@H](O)[C@@H]1O)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
 FT5  FT5  '(3~{R})-3,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid'  ligand  24  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 GRAND
;

data_comp_FT5
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
 FT5  CAP  C  CH1   0   0.001  -1.0319  -1.4334  -0.1738
 FT5  OAF  O  OH1   0  -0.670  -1.2610  -1.7200   1.1896
 FT5  CAJ  C  CH2   0  -0.475   0.4545  -1.2883  -0.4856
 FT5  CAN  C  CH1   0  -0.392   1.0711  -0.1121   0.2622
 FT5  CAL  C  C     0   0.572   2.5377   0.0421  -0.0536
 FT5  OAC  O  O     0  -0.438   3.1298  -0.5513  -0.9209
 FT5  OAB  O  OH1   0  -0.596   3.1246   0.9351   0.7373
 FT5  CAI  C  CH2   0  -0.476   0.3140   1.1842  -0.0626
 FT5  CAM  C  CH1   0   0.029  -1.1735   1.0390   0.2442
 FT5  OAD  O  OH1   0  -0.679  -1.8962   2.1860  -0.1568
 FT5  CAO  C  CH1   0   0.055  -1.7652  -0.1443  -0.5145
 FT5  OAE  O  OH1   0  -0.678  -3.1340  -0.3174  -0.2433
 FT5  H1   H  HOH1  0   0.452  -0.7851  -2.5271   1.4091
 FT5  H2   H  HCH2  0   0.256   0.9680  -2.2198  -0.2321
 FT5  H3   H  HCH2  0   0.239   0.5769  -1.1537  -1.5634
 FT5  H4   H  HCH1  0   0.278   0.9916  -0.2899   1.3405
 FT5  H5   H  HOH1  0   0.480   4.0569   1.0314   0.4921
 FT5  H6   H  HCH2  0   0.257   0.7193   2.0225   0.5084
 FT5  H7   H  HCH2  0   0.237   0.4378   1.4257  -1.1238
 FT5  H8   H  HCH1  0   0.213  -1.2987   0.8661   1.3215
 FT5  H9   H  HOH1  0   0.456  -1.7185   2.8940   0.4697
 FT5  H10  H  HCH1  0   0.204  -1.6018   0.0364  -1.5901
 FT5  H11  H  HOH1  0   0.446  -3.5774   0.5135  -0.4424
 FT5  H12  H  HCH1  0   0.230  -1.4380  -2.2354  -0.8070

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
 FT5  OAE  CAO  single  1.406  0.020  1.406
 FT5  CAO  CAP  single  1.522  0.020  1.522
 FT5  CAO  CAM  single  1.525  0.020  1.525
 FT5  CAP  OAF  single  1.412  0.020  1.412
 FT5  CAP  CAJ  single  1.526  0.020  1.526
 FT5  OAD  CAM  single  1.414  0.020  1.414
 FT5  CAM  CAI  single  1.526  0.020  1.526
 FT5  CAJ  CAN  single  1.524  0.020  1.524
 FT5  CAI  CAN  single  1.536  0.020  1.536
 FT5  CAN  CAL  single  1.508  0.020  1.508
 FT5  CAL  OAC  double  1.206  0.020  1.206
 FT5  CAL  OAB  single  1.329  0.020  1.329
 FT5  OAF  H1   single  0.850  0.020  0.980
 FT5  CAJ  H2   single  0.970  0.020  1.090
 FT5  CAJ  H3   single  0.970  0.020  1.090
 FT5  CAN  H4   single  0.970  0.020  1.090
 FT5  OAB  H5   single  0.850  0.020  0.980
 FT5  CAI  H6   single  0.970  0.020  1.090
 FT5  CAI  H7   single  0.970  0.020  1.090
 FT5  CAM  H8   single  0.970  0.020  1.090
 FT5  OAD  H9   single  0.850  0.020  0.980
 FT5  CAO  H10  single  0.970  0.020  1.090
 FT5  OAE  H11  single  0.850  0.020  0.980
 FT5  CAP  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
 FT5  H12  CAP  CAO  108.12  3.000
 FT5  H12  CAP  CAJ  108.15  3.000
 FT5  CAO  CAP  CAJ  110.07  3.000
 FT5  H12  CAP  OAF  110.37  3.000
 FT5  CAJ  CAP  OAF  112.01  3.000
 FT5  CAO  CAP  OAF  108.05  3.000
 FT5  H1   OAF  CAP  108.07  3.000
 FT5  H3   CAJ  H2   106.32  3.000
 FT5  H3   CAJ  CAN  110.08  3.000
 FT5  H2   CAJ  CAN  110.71  3.000
 FT5  H3   CAJ  CAP  108.80  3.000
 FT5  H2   CAJ  CAP  109.22  3.000
 FT5  CAN  CAJ  CAP  111.55  3.000
 FT5  H4   CAN  CAI  108.02  3.000
 FT5  H4   CAN  CAL  107.04  3.000
 FT5  CAI  CAN  CAL  110.41  3.000
 FT5  H4   CAN  CAJ  109.16  3.000
 FT5  CAL  CAN  CAJ  111.69  3.000
 FT5  CAI  CAN  CAJ  110.38  3.000
 FT5  OAB  CAL  OAC  122.79  3.000
 FT5  OAB  CAL  CAN  111.93  3.000
 FT5  OAC  CAL  CAN  125.28  3.000
 FT5  H5   OAB  CAL  109.94  3.000
 FT5  H7   CAI  H6   107.18  3.000
 FT5  H7   CAI  CAM  109.02  3.000
 FT5  H6   CAI  CAM  109.25  3.000
 FT5  H7   CAI  CAN  109.59  3.000
 FT5  H6   CAI  CAN  110.76  3.000
 FT5  CAM  CAI  CAN  110.96  3.000
 FT5  H8   CAM  CAO  108.75  3.000
 FT5  H8   CAM  OAD  110.35  3.000
 FT5  CAO  CAM  OAD  106.86  3.000
 FT5  H8   CAM  CAI  108.87  3.000
 FT5  OAD  CAM  CAI  111.36  3.000
 FT5  CAO  CAM  CAI  110.61  3.000
 FT5  H9   OAD  CAM  108.54  3.000
 FT5  H10  CAO  OAE  110.65  3.000
 FT5  H10  CAO  CAM  107.49  3.000
 FT5  OAE  CAO  CAM  112.17  3.000
 FT5  H10  CAO  CAP  106.60  3.000
 FT5  CAM  CAO  CAP  111.04  3.000
 FT5  OAE  CAO  CAP  108.76  3.000
 FT5  H11  OAE  CAO  107.59  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
 FT5  CONST_01  H5  OAB  CAL  CAN  180.00  0.0  0

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
 FT5  chir_01  CAP  CAO  OAF  CAJ  positiv
 FT5  chir_02  CAN  CAL  CAI  CAJ  negativ
 FT5  chir_03  CAM  OAD  CAI  CAO  positiv
 FT5  chir_04  CAO  OAE  CAM  CAP  negativ

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
 FT5  plan-1  CAN  0.020
 FT5  plan-1  CAL  0.020
 FT5  plan-1  OAC  0.020
 FT5  plan-1  OAB  0.020
 FT5  plan-1  H5   0.020

