# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 03:38:48 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 1-S-(carboxymethyl)-1-thio-beta-D-fructopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1CO[C@](O)(CSCC(O)=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
 FSA  FSA  1-S-(carboxymethyl)-1-thio-beta-D-fructopyranose  D-saccharide  29  16  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FSA
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
 FSA  OAB   O  OC    -1  -0.611  -5.4601  -0.9943  -0.1542
 FSA  CAL   C  C      0   0.435  -4.5214  -0.1788  -0.1278
 FSA  OAA   O  O      0  -0.597  -4.5436   1.0218  -0.4514
 FSA  CAH   C  CH2    0  -0.685  -3.1761  -0.7397   0.3685
 FSA  SAK   S  S2     0  -0.046  -1.9198   0.5654   0.3641
 FSA  CAI   C  CH2    0  -0.584  -0.4532  -0.3817   0.8917
 FSA  CAP   C  CT     0   0.464   0.7334  -0.0430  -0.0090
 FSA  OAF   O  OH1    0  -0.667   0.4465  -0.2936  -1.3436
 FSA  CAO   C  CH1    0   0.038   1.9711  -0.8709   0.3714
 FSA  OAE   O  OH1    0  -0.674   1.7091  -2.2184   0.0754
 FSA  CAN   C  CH1    0   0.001   3.2043  -0.3570  -0.3701
 FSA  OAD   O  OH1    0  -0.674   4.2987  -1.1312   0.0613
 FSA  CAM   C  CH1    0  -0.015   3.3928   1.1361  -0.1179
 FSA  OAC   O  OH1    0  -0.669   3.7352   1.3164   1.2362
 FSA  CAG   C  CH2    0  -0.236   2.1005   1.8469  -0.4897
 FSA  OAJ   O  O2     0  -0.500   0.9953   1.3225   0.2196
 FSA  HAH   H  HCH2   0   0.268  -3.2906  -1.1426   1.3775
 FSA  HAHA  H  HCH2   0   0.268  -2.8545  -1.5656  -0.2707
 FSA  HAI   H  HCH2   0   0.269  -0.2119  -0.1598   1.9319
 FSA  HAIA  H  HCH2   0   0.282  -0.6721  -1.4467   0.8180
 FSA  HOAF  H  HOH1   0   0.442  -0.4480   0.0425  -1.5142
 FSA  HAO   H  HCH1   0   0.221   2.1300  -0.7314   1.4503
 FSA  HOAE  H  HOH1   0   0.451   2.4772  -2.7313   0.3464
 FSA  HAN   H  HCH1   0   0.225   3.0388  -0.4863  -1.4483
 FSA  HOAD  H  HOH1   0   0.456   5.0246  -1.0099  -0.5582
 FSA  HAM   H  HCH1   0   0.222   4.1859   1.5147  -0.7812
 FSA  HOAC  H  HOH1   0   0.452   3.8302   2.2597   1.4015
 FSA  HAG   H  HCH2   0   0.248   2.1577   2.9073  -0.2337
 FSA  HAGA  H  HCH2   0   0.218   1.9507   1.7865  -1.5736

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
 FSA  CAL  OAB   deloc   1.244  0.020  1.244
 FSA  OAA  CAL   deloc   1.244  0.020  1.244
 FSA  CAL  CAH   single  1.540  0.020  1.540
 FSA  CAH  SAK   single  1.811  0.020  1.811
 FSA  CAH  HAH   single  0.970  0.020  1.090
 FSA  CAH  HAHA  single  0.970  0.020  1.090
 FSA  SAK  CAI   single  1.824  0.020  1.824
 FSA  CAI  CAP   single  1.528  0.020  1.528
 FSA  CAI  HAI   single  0.970  0.020  1.090
 FSA  CAI  HAIA  single  0.970  0.020  1.090
 FSA  CAO  CAP   single  1.537  0.020  1.537
 FSA  CAP  OAF   single  1.388  0.020  1.388
 FSA  CAP  OAJ   single  1.409  0.020  1.409
 FSA  OAF  HOAF  single  0.850  0.020  0.980
 FSA  OAE  CAO   single  1.404  0.020  1.404
 FSA  CAO  CAN   single  1.528  0.020  1.528
 FSA  CAO  HAO   single  0.970  0.020  1.090
 FSA  OAE  HOAE  single  0.850  0.020  0.980
 FSA  OAD  CAN   single  1.408  0.020  1.408
 FSA  CAN  CAM   single  1.526  0.020  1.526
 FSA  CAN  HAN   single  0.970  0.020  1.090
 FSA  OAD  HOAD  single  0.850  0.020  0.980
 FSA  OAC  CAM   single  1.408  0.020  1.408
 FSA  CAM  CAG   single  1.521  0.020  1.521
 FSA  CAM  HAM   single  0.970  0.020  1.090
 FSA  OAC  HOAC  single  0.850  0.020  0.980
 FSA  OAJ  CAG   single  1.414  0.020  1.414
 FSA  CAG  HAG   single  0.970  0.020  1.090
 FSA  CAG  HAGA  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
 FSA  CAH   CAL  OAA  116.81  3.000
 FSA  CAH   CAL  OAB  115.31  3.000
 FSA  OAA   CAL  OAB  127.88  3.000
 FSA  HAHA  CAH  HAH  107.00  3.000
 FSA  HAHA  CAH  SAK  109.81  3.000
 FSA  HAH   CAH  SAK  109.92  3.000
 FSA  HAHA  CAH  CAL  110.11  3.000
 FSA  HAH   CAH  CAL  109.91  3.000
 FSA  SAK   CAH  CAL  110.04  3.000
 FSA  CAI   SAK  CAH  100.54  3.000
 FSA  HAIA  CAI  HAI  107.93  3.000
 FSA  HAIA  CAI  CAP  109.44  3.000
 FSA  HAI   CAI  CAP  110.20  3.000
 FSA  HAIA  CAI  SAK  109.05  3.000
 FSA  HAI   CAI  SAK  110.37  3.000
 FSA  CAP   CAI  SAK  109.81  3.000
 FSA  OAJ   CAP  CAO  109.40  3.000
 FSA  OAJ   CAP  OAF  111.68  3.000
 FSA  CAO   CAP  OAF  107.89  3.000
 FSA  OAJ   CAP  CAI  105.28  3.000
 FSA  OAF   CAP  CAI  111.49  3.000
 FSA  CAO   CAP  CAI  111.11  3.000
 FSA  HOAF  OAF  CAP  107.28  3.000
 FSA  HAO   CAO  CAN  108.47  3.000
 FSA  HAO   CAO  OAE  110.83  3.000
 FSA  CAN   CAO  OAE  111.78  3.000
 FSA  HAO   CAO  CAP  106.91  3.000
 FSA  CAN   CAO  CAP  110.41  3.000
 FSA  OAE   CAO  CAP  108.33  3.000
 FSA  HOAE  OAE  CAO  107.64  3.000
 FSA  HAN   CAN  CAM  107.22  3.000
 FSA  HAN   CAN  OAD  110.67  3.000
 FSA  CAM   CAN  OAD  113.04  3.000
 FSA  HAN   CAN  CAO  108.37  3.000
 FSA  CAM   CAN  CAO  110.40  3.000
 FSA  OAD   CAN  CAO  107.08  3.000
 FSA  HOAD  OAD  CAN  108.65  3.000
 FSA  HAM   CAM  CAG  107.70  3.000
 FSA  HAM   CAM  OAC  111.10  3.000
 FSA  CAG   CAM  OAC  112.44  3.000
 FSA  HAM   CAM  CAN  109.02  3.000
 FSA  CAG   CAM  CAN  108.17  3.000
 FSA  OAC   CAM  CAN  108.31  3.000
 FSA  HOAC  OAC  CAM  108.34  3.000
 FSA  HAGA  CAG  HAG  107.01  3.000
 FSA  HAGA  CAG  OAJ  111.64  3.000
 FSA  HAG   CAG  OAJ  106.46  3.000
 FSA  HAGA  CAG  CAM  109.40  3.000
 FSA  HAG   CAG  CAM  110.60  3.000
 FSA  OAJ   CAG  CAM  111.60  3.000
 FSA  CAG   OAJ  CAP  115.04  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
 FSA  Var_01  CAM  CAG  OAJ  CAP   -60.79  30.0  1
 FSA  Var_02  CAP  CAI  SAK  CAH   133.60  30.0  3
 FSA  Var_03  SAK  CAH  CAL  OAB  -179.47  30.0  3

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
 FSA  chir_01  CAP  CAO  OAF  OAJ  positiv
 FSA  chir_02  CAO  OAE  CAP  CAN  positiv
 FSA  chir_03  CAN  OAD  CAO  CAM  negativ
 FSA  chir_04  CAM  OAC  CAN  CAG  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
 FSA  plan-1  OAB  0.020
 FSA  plan-1  CAL  0.020
 FSA  plan-1  OAA  0.020
 FSA  plan-1  CAH  0.020

