# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 01:30:09 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1[C@H](O)[C@@H](O)[C@H](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
 2H3  2H3  (1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol  ligand  24  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2H3
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
 2H3  O3   O  OH1   0  -0.671  -0.7811  -2.7013   0.2946
 2H3  C3   C  CH1   0   0.026  -0.4148  -1.4441  -0.2151
 2H3  C4   C  CH1   0   0.002  -1.3937  -0.3624   0.2345
 2H3  O4   O  OH1   0  -0.677  -2.6570  -0.7214  -0.2744
 2H3  C5   C  CH1   0   0.012  -0.9591   1.0123  -0.2541
 2H3  O5   O  OH1   0  -0.677  -1.9022   1.9448   0.2172
 2H3  C6   C  CH1   0  -0.006   0.4452   1.3270   0.2435
 2H3  O6   O  OH1   0  -0.678   0.7976   2.5986  -0.2559
 2H3  C1   C  CH1   0  -0.016   1.4208   0.2519  -0.2237
 2H3  O1   O  OH1   0  -0.679   2.7211   0.4843   0.2765
 2H3  C2   C  CH1   0   0.029   0.9903  -1.1261   0.2696
 2H3  O2   O  OH1   0  -0.671   1.8563  -2.1271  -0.2008
 2H3  H1   H  HOH1  0   0.449  -1.6829  -2.8829   0.0093
 2H3  H2   H  HCH1  0   0.210  -0.4049  -1.4593  -1.3176
 2H3  H3   H  HCH1  0   0.215  -1.4105  -0.3493   1.3361
 2H3  H4   H  HOH1  0   0.456  -3.3157  -0.1229   0.0914
 2H3  H5   H  HCH1  0   0.211  -0.9440   1.0002  -1.3567
 2H3  H6   H  HOH1  0   0.453  -1.6512   2.8153  -0.1087
 2H3  H7   H  HCH1  0   0.218   0.4322   1.3359   1.3439
 2H3  H8   H  HOH1  0   0.458   1.4946   2.9670   0.2947
 2H3  H9   H  HCH1  0   0.222   1.4299   0.2397  -1.3236
 2H3  H10  H  HOH1  0   0.460   3.1877   1.0724  -0.3238
 2H3  H11  H  HCH1  0   0.207   0.9796  -1.1077   1.3730
 2H3  H12  H  HOH1  0   0.447   2.7533  -1.8649   0.0335

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
 2H3  O4  C4   single  1.409  0.020  1.409
 2H3  O5  C5   single  1.408  0.020  1.408
 2H3  C5  C4   single  1.522  0.020  1.522
 2H3  C5  C6   single  1.523  0.020  1.523
 2H3  C4  C3   single  1.527  0.020  1.527
 2H3  C3  O3   single  1.405  0.020  1.405
 2H3  C3  C2   single  1.520  0.020  1.520
 2H3  O6  C6   single  1.411  0.020  1.411
 2H3  C6  C1   single  1.525  0.020  1.525
 2H3  O2  C2   single  1.405  0.020  1.405
 2H3  C1  C2   single  1.526  0.020  1.526
 2H3  C1  O1   single  1.412  0.020  1.412
 2H3  O3  H1   single  0.850  0.020  0.980
 2H3  C3  H2   single  0.970  0.020  1.090
 2H3  C4  H3   single  0.970  0.020  1.090
 2H3  O4  H4   single  0.850  0.020  0.980
 2H3  C5  H5   single  0.970  0.020  1.090
 2H3  O5  H6   single  0.850  0.020  0.980
 2H3  C6  H7   single  0.970  0.020  1.090
 2H3  O6  H8   single  0.850  0.020  0.980
 2H3  C1  H9   single  0.970  0.020  1.090
 2H3  O1  H10  single  0.850  0.020  0.980
 2H3  C2  H11  single  0.970  0.020  1.090
 2H3  O2  H12  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
 2H3  H1   O3  C3  107.78  3.000
 2H3  H2   C3  C2  108.27  3.000
 2H3  H2   C3  C4  108.06  3.000
 2H3  C2   C3  C4  110.53  3.000
 2H3  H2   C3  O3  110.65  3.000
 2H3  C2   C3  O3  108.21  3.000
 2H3  C4   C3  O3  111.10  3.000
 2H3  H3   C4  C5  108.34  3.000
 2H3  H3   C4  O4  110.52  3.000
 2H3  C5   C4  O4  111.73  3.000
 2H3  H3   C4  C3  108.22  3.000
 2H3  C5   C4  C3  111.24  3.000
 2H3  O4   C4  C3  106.75  3.000
 2H3  H4   O4  C4  108.55  3.000
 2H3  H5   C5  C6  108.45  3.000
 2H3  H5   C5  O5  110.56  3.000
 2H3  C6   C5  O5  111.81  3.000
 2H3  H5   C5  C4  108.36  3.000
 2H3  C6   C5  C4  110.18  3.000
 2H3  O5   C5  C4  107.43  3.000
 2H3  H6   O5  C5  108.12  3.000
 2H3  H7   C6  C1  108.64  3.000
 2H3  H7   C6  O6  110.46  3.000
 2H3  C1   C6  O6  111.54  3.000
 2H3  H7   C6  C5  108.52  3.000
 2H3  C1   C6  C5  110.13  3.000
 2H3  O6   C6  C5  107.51  3.000
 2H3  H8   O6  C6  108.88  3.000
 2H3  H9   C1  C2  108.40  3.000
 2H3  H9   C1  O1  110.38  3.000
 2H3  C2   C1  O1  107.09  3.000
 2H3  H9   C1  C6  108.63  3.000
 2H3  O1   C1  C6  111.37  3.000
 2H3  C2   C1  C6  110.93  3.000
 2H3  H10  O1  C1  109.06  3.000
 2H3  H11  C2  O2  110.65  3.000
 2H3  H11  C2  C1  108.11  3.000
 2H3  O2   C2  C1  111.19  3.000
 2H3  H11  C2  C3  108.26  3.000
 2H3  C1   C2  C3  110.29  3.000
 2H3  O2   C2  C3  108.31  3.000
 2H3  H12  O2  C2  107.38  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
 2H3  chir_01  C3  C4  O3  C2  positiv
 2H3  chir_02  C4  O4  C3  C5  negativ
 2H3  chir_03  C5  O5  C4  C6  positiv
 2H3  chir_04  C6  O6  C5  C1  negativ
 2H3  chir_05  C1  O1  C6  C2  positiv
 2H3  chir_06  C2  O2  C1  C3  negativ

