# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 06:05:05 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  23  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   0.014  -1.0540  -1.4333  -0.2023
 FT5  OAF  O  OH1    0  -0.675  -1.3148  -1.7594   1.1496
 FT5  CAJ  C  CH2    0  -0.472   0.4385  -1.2803  -0.4799
 FT5  CAN  C  CH1    0  -0.390   1.0610  -0.1102   0.2733
 FT5  CAL  C  C      0   0.435   2.5727   0.0660   0.0106
 FT5  OAC  O  O      0  -0.601   3.1625  -0.8297  -0.6252
 FT5  OAB  O  OC    -1  -0.619   3.0954   1.0991   0.4789
 FT5  CAI  C  CH2    0  -0.465   0.2900   1.1738  -0.0329
 FT5  CAM  C  CH1    0   0.034  -1.1973   1.0301   0.2590
 FT5  OAD  O  OH1    0  -0.686  -1.9282   2.1838  -0.1230
 FT5  CAO  C  CH1    0   0.053  -1.7840  -0.1381  -0.5243
 FT5  OAE  O  OH1    0  -0.682  -3.1589  -0.3150  -0.2739
 FT5  H1   H  HOH1   0   0.448  -0.7483  -2.4999   1.3871
 FT5  H2   H  HCH2   0   0.232   0.9460  -2.2154  -0.2286
 FT5  H3   H  HCH2   0   0.216   0.5788  -1.1454  -1.5569
 FT5  H4   H  HCH1   0   0.221   0.9602  -0.3052   1.3501
 FT5  H6   H  HCH2   0   0.230   0.6986   2.0035   0.5477
 FT5  H7   H  HCH2   0   0.208   0.4165   1.4361  -1.0908
 FT5  H8   H  HCH1   0   0.198  -1.3333   0.8363   1.3322
 FT5  H9   H  HOH1   0   0.451  -1.7031   2.8969   0.4820
 FT5  H10  H  HCH1   0   0.195  -1.6097   0.0618  -1.5953
 FT5  H11  H  HOH1   0   0.443  -3.5942   0.5259  -0.4477
 FT5  H12  H  HCH1   0   0.213  -1.4516  -2.2204  -0.8615

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  1.409  0.020  1.409
 FT5  CAO  CAP  single  1.521  0.020  1.521
 FT5  CAO  CAM  single  1.524  0.020  1.524
 FT5  CAP  OAF  single  1.415  0.020  1.415
 FT5  CAP  CAJ  single  1.526  0.020  1.526
 FT5  OAD  CAM  single  1.418  0.020  1.418
 FT5  CAM  CAI  single  1.523  0.020  1.523
 FT5  CAJ  CAN  single  1.524  0.020  1.524
 FT5  CAI  CAN  single  1.529  0.020  1.529
 FT5  CAN  CAL  single  1.544  0.020  1.544
 FT5  CAL  OAC  deloc   1.247  0.020  1.247
 FT5  CAL  OAB  deloc   1.249  0.020  1.249
 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  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  107.97  3.000
 FT5  H12  CAP  CAJ  108.42  3.000
 FT5  CAO  CAP  CAJ  110.21  3.000
 FT5  H12  CAP  OAF  109.93  3.000
 FT5  CAJ  CAP  OAF  112.16  3.000
 FT5  CAO  CAP  OAF  108.06  3.000
 FT5  H1   OAF  CAP  107.74  3.000
 FT5  H3   CAJ  H2   105.79  3.000
 FT5  H3   CAJ  CAN  109.83  3.000
 FT5  H2   CAJ  CAN  110.70  3.000
 FT5  H3   CAJ  CAP  108.47  3.000
 FT5  H2   CAJ  CAP  109.06  3.000
 FT5  CAN  CAJ  CAP  112.74  3.000
 FT5  H4   CAN  CAI  107.40  3.000
 FT5  H4   CAN  CAL  106.06  3.000
 FT5  CAI  CAN  CAL  111.33  3.000
 FT5  H4   CAN  CAJ  108.09  3.000
 FT5  CAL  CAN  CAJ  113.78  3.000
 FT5  CAI  CAN  CAJ  109.87  3.000
 FT5  OAB  CAL  OAC  125.98  3.000
 FT5  OAB  CAL  CAN  116.12  3.000
 FT5  OAC  CAL  CAN  117.89  3.000
 FT5  H7   CAI  H6   106.73  3.000
 FT5  H7   CAI  CAM  108.66  3.000
 FT5  H6   CAI  CAM  109.59  3.000
 FT5  H7   CAI  CAN  109.62  3.000
 FT5  H6   CAI  CAN  110.06  3.000
 FT5  CAM  CAI  CAN  112.03  3.000
 FT5  H8   CAM  CAO  108.61  3.000
 FT5  H8   CAM  OAD  110.05  3.000
 FT5  CAO  CAM  OAD  106.67  3.000
 FT5  H8   CAM  CAI  108.95  3.000
 FT5  OAD  CAM  CAI  112.02  3.000
 FT5  CAO  CAM  CAI  110.48  3.000
 FT5  H9   OAD  CAM  108.24  3.000
 FT5  H10  CAO  OAE  110.45  3.000
 FT5  H10  CAO  CAM  107.41  3.000
 FT5  OAE  CAO  CAM  112.37  3.000
 FT5  H10  CAO  CAP  106.50  3.000
 FT5  CAM  CAO  CAP  111.05  3.000
 FT5  OAE  CAO  CAP  108.90  3.000
 FT5  H11  OAE  CAO  107.43  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
 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

