# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 15:32:49 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (2R,2'R)-3,3'-oxydipropane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)COC[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
 1AX  1AX  (2R,2'R)-3,3'-oxydipropane-1,2-diol  ligand  25  11  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1AX
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
 1AX  OAA  O  OH1   0  -0.668  -4.7420  -0.1535   0.3621
 1AX  CAE  C  CH2   0  -0.162  -3.6279   0.6949   0.2295
 1AX  CAJ  C  CH1   0  -0.047  -2.3778  -0.1506   0.0442
 1AX  OAC  O  OH1   0  -0.658  -2.4522  -0.9770  -1.0939
 1AX  CAG  C  CH2   0  -0.148  -1.1534   0.7504   0.0227
 1AX  OAI  O  O2    0  -0.482   0.0046  -0.0378  -0.0494
 1AX  CAH  C  CH2   0  -0.149   1.1778   0.7307  -0.0535
 1AX  CAK  C  CH1   0  -0.047   2.3866  -0.1901  -0.1127
 1AX  OAD  O  OH1   0  -0.658   2.4192  -1.0976   0.9635
 1AX  CAF  C  CH2   0  -0.161   3.6549   0.6434  -0.2080
 1AX  OAB  O  OH1   0  -0.669   4.7562  -0.2133  -0.3862
 1AX  H1   H  HOH1  0   0.455  -5.5253   0.3971   0.4464
 1AX  H2   H  HCH2  0   0.194  -3.7339   1.3727  -0.6310
 1AX  H3   H  HCH2  0   0.200  -3.4953   1.3306   1.1143
 1AX  H4   H  HCH1  0   0.232  -2.2899  -0.8314   0.8978
 1AX  H5   H  HOH1  0   0.442  -2.5585  -0.4186  -1.8721
 1AX  H6   H  HCH2  0   0.198  -1.2127   1.4398  -0.8351
 1AX  H7   H  HCH2  0   0.204  -1.1451   1.3747   0.9279
 1AX  H8   H  HCH2  0   0.204   1.1969   1.4117  -0.9165
 1AX  H9   H  HCH2  0   0.198   1.2345   1.3622   0.8481
 1AX  H10  H  HCH1  0   0.231   2.3086  -0.8061  -1.0155
 1AX  H11  H  HOH1  0   0.442   2.4940  -0.5980   1.7841
 1AX  H12  H  HCH2  0   0.200   3.5505   1.3480  -1.0430
 1AX  H13  H  HCH2  0   0.194   3.7551   1.2489   0.7055
 1AX  H14  H  HOH1  0   0.455   5.5511   0.3261  -0.4138

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
 1AX  OAB  CAF  single  1.407  0.020  1.407
 1AX  CAF  CAK  single  1.521  0.020  1.521
 1AX  CAH  OAI  single  1.402  0.020  1.402
 1AX  CAH  CAK  single  1.521  0.020  1.521
 1AX  OAI  CAG  single  1.403  0.020  1.403
 1AX  OAC  CAJ  single  1.408  0.020  1.408
 1AX  CAK  OAD  single  1.408  0.020  1.408
 1AX  CAG  CAJ  single  1.520  0.020  1.520
 1AX  CAJ  CAE  single  1.520  0.020  1.520
 1AX  CAE  OAA  single  1.407  0.020  1.407
 1AX  OAA  H1   single  0.850  0.020  0.980
 1AX  CAE  H2   single  0.970  0.020  1.090
 1AX  CAE  H3   single  0.970  0.020  1.090
 1AX  CAJ  H4   single  0.970  0.020  1.090
 1AX  OAC  H5   single  0.850  0.020  0.980
 1AX  CAG  H6   single  0.970  0.020  1.090
 1AX  CAG  H7   single  0.970  0.020  1.090
 1AX  CAH  H8   single  0.970  0.020  1.090
 1AX  CAH  H9   single  0.970  0.020  1.090
 1AX  CAK  H10  single  0.970  0.020  1.090
 1AX  OAD  H11  single  0.850  0.020  0.980
 1AX  CAF  H12  single  0.970  0.020  1.090
 1AX  CAF  H13  single  0.970  0.020  1.090
 1AX  OAB  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
 1AX  H1   OAA  CAE  107.95  3.000
 1AX  H3   CAE  H2   106.57  3.000
 1AX  H3   CAE  CAJ  108.72  3.000
 1AX  H2   CAE  CAJ  109.05  3.000
 1AX  H3   CAE  OAA  111.66  3.000
 1AX  H2   CAE  OAA  111.64  3.000
 1AX  CAJ  CAE  OAA  109.10  3.000
 1AX  H4   CAJ  CAG  108.34  3.000
 1AX  H4   CAJ  OAC  105.62  3.000
 1AX  CAG  CAJ  OAC  112.26  3.000
 1AX  H4   CAJ  CAE  108.46  3.000
 1AX  CAG  CAJ  CAE  109.53  3.000
 1AX  OAC  CAJ  CAE  112.42  3.000
 1AX  H5   OAC  CAJ  108.56  3.000
 1AX  H7   CAG  H6   106.62  3.000
 1AX  H7   CAG  OAI  110.80  3.000
 1AX  H6   CAG  OAI  110.85  3.000
 1AX  H7   CAG  CAJ  109.32  3.000
 1AX  H6   CAG  CAJ  109.77  3.000
 1AX  OAI  CAG  CAJ  109.43  3.000
 1AX  CAH  OAI  CAG  112.51  3.000
 1AX  H9   CAH  H8   106.64  3.000
 1AX  H9   CAH  CAK  109.74  3.000
 1AX  H8   CAH  CAK  109.31  3.000
 1AX  H9   CAH  OAI  110.77  3.000
 1AX  H8   CAH  OAI  110.87  3.000
 1AX  CAK  CAH  OAI  109.47  3.000
 1AX  H10  CAK  CAF  108.41  3.000
 1AX  H10  CAK  OAD  105.60  3.000
 1AX  CAF  CAK  OAD  112.44  3.000
 1AX  H10  CAK  CAH  108.42  3.000
 1AX  OAD  CAK  CAH  112.27  3.000
 1AX  CAF  CAK  CAH  109.49  3.000
 1AX  H11  OAD  CAK  108.57  3.000
 1AX  H13  CAF  H12  106.67  3.000
 1AX  H13  CAF  OAB  111.65  3.000
 1AX  H12  CAF  OAB  111.66  3.000
 1AX  H13  CAF  CAK  108.99  3.000
 1AX  H12  CAF  CAK  108.68  3.000
 1AX  OAB  CAF  CAK  109.09  3.000
 1AX  H14  OAB  CAF  108.02  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
 1AX  Var_01  CAK  CAH  OAI  CAG  179.18  30.0  1
 1AX  Var_02  H6   CAG  OAI  CAH   59.65  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
 1AX  chir_01  CAJ  OAC  CAG  CAE  negativ
 1AX  chir_02  CAK  OAD  CAF  CAH  positiv

