# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 22:04:25 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: (2~{S})-hexane-1,2,6-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCC[C@H](O)CO
#
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
 1JW  1JW  "(2S)-hexane-1,2,6-triol"
  ligand  23  9  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1JW
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
 1JW  C01  C  CH2   0  -0.416   1.2613  14.0802  14.9832
 1JW  C02  C  CH2   0  -0.460   0.9992  12.6446  15.4344
 1JW  C03  C  CH2   0  -0.163   1.8116  11.5835  14.7162
 1JW  O04  O  OH1   0  -0.669   1.5590  11.6598  13.3290
 1JW  C05  C  CH2   0  -0.448   2.7143  14.5141  15.1389
 1JW  C06  C  CH1   0   0.024   2.9335  16.0012  14.9160
 1JW  C07  C  CH2   0  -0.161   4.3821  16.3788  15.1741
 1JW  O08  O  OH1   0  -0.673   4.5212  17.7680  14.9604
 1JW  O09  O  OH1   0  -0.673   2.5568  16.3205  13.5934
 1JW  H1   H  HCH2  0   0.216   0.6269  14.7450  15.5775
 1JW  H2   H  HCH2  0   0.222   0.9418  14.2063  13.9472
 1JW  H3   H  HCH2  0   0.226  -0.0656  12.4207  15.3198
 1JW  H4   H  HCH2  0   0.219   1.2159  12.5529  16.5031
 1JW  H5   H  HCH2  0   0.200   1.5388  10.5988  15.1186
 1JW  H6   H  HCH2  0   0.192   2.8785  11.7216  14.9353
 1JW  H7   H  HOH1  0   0.449   2.1031  11.0019  12.8877
 1JW  H8   H  HCH2  0   0.222   3.3576  13.9539  14.4525
 1JW  H9   H  HCH2  0   0.220   3.0580  14.2728  16.1501
 1JW  H10  H  HCH1  0   0.189   2.3063  16.5529  15.6361
 1JW  H11  H  HCH2  0   0.192   4.6484  16.0988  16.2015
 1JW  H12  H  HCH2  0   0.197   5.0289  15.8013  14.5005
 1JW  H13  H  HOH1  0   0.456   5.4558  17.9752  14.8766
 1JW  H14  H  HOH1  0   0.441   2.8036  17.2377  13.4344

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
 1JW  O09  C06  single  1.412  0.020  1.412
 1JW  O04  C03  single  1.412  0.020  1.412
 1JW  C03  C02  single  1.517  0.020  1.517
 1JW  C06  C05  single  1.520  0.020  1.520
 1JW  C06  C07  single  1.519  0.020  1.519
 1JW  O08  C07  single  1.412  0.020  1.412
 1JW  C01  C05  single  1.524  0.020  1.524
 1JW  C01  C02  single  1.527  0.020  1.527
 1JW  C01  H1   single  0.970  0.020  1.090
 1JW  C01  H2   single  0.970  0.020  1.090
 1JW  C02  H3   single  0.970  0.020  1.090
 1JW  C02  H4   single  0.970  0.020  1.090
 1JW  C03  H5   single  0.970  0.020  1.090
 1JW  C03  H6   single  0.970  0.020  1.090
 1JW  O04  H7   single  0.850  0.020  0.980
 1JW  C05  H8   single  0.970  0.020  1.090
 1JW  C05  H9   single  0.970  0.020  1.090
 1JW  C06  H10  single  0.970  0.020  1.090
 1JW  C07  H11  single  0.970  0.020  1.090
 1JW  C07  H12  single  0.970  0.020  1.090
 1JW  O08  H13  single  0.850  0.020  0.980
 1JW  O09  H14  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
 1JW  H2   C01  H1   105.99  3.000
 1JW  H2   C01  C05  110.06  3.000
 1JW  H1   C01  C05  108.92  3.000
 1JW  H2   C01  C02  109.80  3.000
 1JW  H1   C01  C02  108.13  3.000
 1JW  C05  C01  C02  113.64  3.000
 1JW  H4   C02  H3   106.13  3.000
 1JW  H4   C02  C03  107.32  3.000
 1JW  H3   C02  C03  109.18  3.000
 1JW  H4   C02  C01  109.46  3.000
 1JW  H3   C02  C01  109.18  3.000
 1JW  C03  C02  C01  115.19  3.000
 1JW  H6   C03  H5   106.33  3.000
 1JW  H6   C03  O04  111.29  3.000
 1JW  H5   C03  O04  111.35  3.000
 1JW  H6   C03  C02  109.75  3.000
 1JW  H5   C03  C02  108.70  3.000
 1JW  O04  C03  C02  109.36  3.000
 1JW  H7   O04  C03  108.23  3.000
 1JW  H9   C05  H8   106.37  3.000
 1JW  H9   C05  C06  107.81  3.000
 1JW  H8   C05  C06  108.91  3.000
 1JW  H9   C05  C01  109.32  3.000
 1JW  H8   C05  C01  110.51  3.000
 1JW  C06  C05  C01  113.64  3.000
 1JW  H10  C06  O09  110.29  3.000
 1JW  H10  C06  C07  107.88  3.000
 1JW  O09  C06  C07  110.94  3.000
 1JW  H10  C06  C05  108.17  3.000
 1JW  C07  C06  C05  110.85  3.000
 1JW  O09  C06  C05  108.68  3.000
 1JW  H12  C07  H11  107.29  3.000
 1JW  H12  C07  O08  111.50  3.000
 1JW  H11  C07  O08  111.63  3.000
 1JW  H12  C07  C06  109.07  3.000
 1JW  H11  C07  C06  109.08  3.000
 1JW  O08  C07  C06  108.22  3.000
 1JW  H13  O08  C07  108.73  3.000
 1JW  H14  O09  C06  107.56  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
 1JW  Var_01  O04  C03  C02  C01   -58.09  30.0  1
 1JW  Var_02  C06  C05  C01  C02  -170.23  30.0  3
 1JW  Var_03  C05  C01  C02  C03   -58.46  30.0  1
 1JW  Var_04  H5   C03  C02  C01  -179.84  30.0  1
 1JW  Var_05  H6   C03  C02  C01    64.26  30.0  1
 1JW  Var_06  H8   C05  C01  C02    66.99  30.0  3
 1JW  Var_07  H9   C05  C01  C02   -49.75  30.0  3
 1JW  Var_08  H1   C01  C02  C03  -179.50  30.0  1
 1JW  Var_09  H2   C01  C02  C03    65.29  30.0  1
 1JW  Var_10  H3   C02  C03  O04    65.13  30.0  3
 1JW  Var_11  H4   C02  C03  O04   179.75  30.0  3
 1JW  Var_12  H3   C02  C01  C05   178.32  30.0  3
 1JW  Var_13  H4   C02  C01  C05    62.54  30.0  3
 1JW  Var_14  H1   C01  C05  C06   -49.63  30.0  1
 1JW  Var_15  H2   C01  C05  C06    66.17  30.0  1

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
 1JW  chir_01  C06  O09  C05  C07  negativ

