# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 15:38:54 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1[C@H](O)[C@@H](O)C(=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
 ISE  ISE  (2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexanone  ligand  22  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ISE
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
 ISE  C1   C  CH1   0  -0.069  -1.1952   0.8833   0.3809
 ISE  O1   O  OH1   0  -0.661  -2.2786   1.6287  -0.0839
 ISE  C2   C  C     0   0.314   0.1407   1.4801  -0.0162
 ISE  O2   O  O     0  -0.371   0.2407   2.5473  -0.5663
 ISE  C3   C  CH1   0  -0.080   1.3422   0.6315   0.3525
 ISE  O3   O  OH1   0  -0.661   2.5397   1.1560  -0.1357
 ISE  C4   C  CH1   0   0.025   1.1905  -0.7844  -0.2159
 ISE  O4   O  OH1   0  -0.662   2.2275  -1.6129   0.2320
 ISE  C5   C  CH1   0   0.017  -0.1277  -1.4017   0.2262
 ISE  O5   O  OH1   0  -0.665  -0.2184  -2.6755  -0.3533
 ISE  C6   C  CH1   0  -0.001  -1.3079  -0.5288  -0.1970
 ISE  O6   O  OH1   0  -0.668  -2.4724  -1.1709   0.2564
 ISE  H1   H  HCH1  0   0.253  -1.1940   0.8016   1.4811
 ISE  HO1  H  HOH1  0   0.461  -2.2701   2.4944   0.3366
 ISE  H3   H  HCH1  0   0.257   1.3496   0.5492   1.4518
 ISE  HO3  H  HOH1  0   0.464   2.7688   1.9456   0.3642
 ISE  H4   H  HCH1  0   0.228   1.1896  -0.7116  -1.3157
 ISE  HO4  H  HOH1  0   0.454   3.0623  -1.2429  -0.0737
 ISE  H5   H  HCH1  0   0.218  -0.1277  -1.4697   1.3271
 ISE  HO5  H  HOH1  0   0.452  -1.0658  -3.0553  -0.0967
 ISE  H6   H  HCH1  0   0.235  -1.3054  -0.4507  -1.2948
 ISE  HO6  H  HOH1  0   0.462  -3.2307  -0.8037  -0.2080

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
 ISE  C6  C1   single  1.530  0.020  1.530
 ISE  C2  C1   single  1.516  0.020  1.516
 ISE  C1  O1   single  1.395  0.020  1.395
 ISE  C1  H1   single  0.970  0.020  1.090
 ISE  O1  HO1  single  0.850  0.020  0.980
 ISE  C3  C2   single  1.516  0.020  1.516
 ISE  C2  O2   double  1.205  0.020  1.205
 ISE  O3  C3   single  1.395  0.020  1.395
 ISE  C4  C3   single  1.533  0.020  1.533
 ISE  C3  H3   single  0.970  0.020  1.090
 ISE  O3  HO3  single  0.850  0.020  0.980
 ISE  O4  C4   single  1.401  0.020  1.401
 ISE  C5  C4   single  1.521  0.020  1.521
 ISE  C4  H4   single  0.970  0.020  1.090
 ISE  O4  HO4  single  0.850  0.020  0.980
 ISE  O5  C5   single  1.402  0.020  1.402
 ISE  C5  C6   single  1.528  0.020  1.528
 ISE  C5  H5   single  0.970  0.020  1.090
 ISE  O5  HO5  single  0.850  0.020  0.980
 ISE  C6  O6   single  1.405  0.020  1.405
 ISE  C6  H6   single  0.970  0.020  1.090
 ISE  O6  HO6  single  0.850  0.020  0.980

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
 ISE  H1   C1  C6  107.97  3.000
 ISE  H1   C1  C2  106.82  3.000
 ISE  C6   C1  C2  109.23  3.000
 ISE  H1   C1  O1  111.89  3.000
 ISE  C2   C1  O1  112.75  3.000
 ISE  C6   C1  O1  108.07  3.000
 ISE  HO1  O1  C1  109.16  3.000
 ISE  C3   C2  O2  122.75  3.000
 ISE  O2   C2  C1  122.78  3.000
 ISE  C3   C2  C1  114.47  3.000
 ISE  H3   C3  C4  107.54  3.000
 ISE  H3   C3  O3  111.79  3.000
 ISE  C4   C3  O3  107.59  3.000
 ISE  H3   C3  C2  106.83  3.000
 ISE  C4   C3  C2  110.38  3.000
 ISE  O3   C3  C2  112.62  3.000
 ISE  HO3  O3  C3  109.33  3.000
 ISE  H4   C4  C5  108.42  3.000
 ISE  H4   C4  O4  111.02  3.000
 ISE  C5   C4  O4  107.97  3.000
 ISE  H4   C4  C3  108.00  3.000
 ISE  C5   C4  C3  110.65  3.000
 ISE  O4   C4  C3  110.76  3.000
 ISE  HO4  O4  C4  108.24  3.000
 ISE  H5   C5  C6  108.16  3.000
 ISE  H5   C5  O5  110.88  3.000
 ISE  C6   C5  O5  110.77  3.000
 ISE  H5   C5  C4  108.37  3.000
 ISE  C6   C5  C4  110.92  3.000
 ISE  O5   C5  C4  107.73  3.000
 ISE  HO5  O5  C5  107.76  3.000
 ISE  H6   C6  O6  110.86  3.000
 ISE  H6   C6  C5  108.36  3.000
 ISE  O6   C6  C5  106.85  3.000
 ISE  H6   C6  C1  108.13  3.000
 ISE  O6   C6  C1  111.16  3.000
 ISE  C5   C6  C1  111.46  3.000
 ISE  HO6  O6  C6  108.86  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
 ISE  chir_01  C1  C6  C2  O1  negativ
 ISE  chir_02  C3  O3  C2  C4  negativ
 ISE  chir_03  C4  O4  C3  C5  positiv
 ISE  chir_04  C5  O5  C4  C6  negativ
 ISE  chir_05  C6  O6  C5  C1  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
 ISE  plan-1  C1  0.020
 ISE  plan-1  C2  0.020
 ISE  plan-1  O2  0.020
 ISE  plan-1  C3  0.020

