# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 15:35:25 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: oxydimethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCOCO
#
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
 21H  21H  'oxydimethanol            '  ligand  11  5  .  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_21H
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
 21H  C1  C  CH2   0   0.071   0.9895  -0.1588  -0.6023
 21H  O1  O  O2    0  -0.524   0.0041  -0.9007   0.0481
 21H  O2  O  OH1   0  -0.687   1.8282   0.4328   0.3499
 21H  C6  C  CH2   0   0.046  -1.0158  -0.1483   0.6447
 21H  O7  O  OH1   0  -0.695  -1.8822   0.3656  -0.3232
 21H  H1  H  HCH2  0   0.200   1.5370  -0.8778  -1.2194
 21H  H2  H  HCH2  0   0.193   0.5489   0.5991  -1.2618
 21H  H3  H  HOH1  0   0.466   2.1223   1.2870   0.0223
 21H  H4  H  HCH2  0   0.247  -1.5486  -0.8518   1.2887
 21H  H5  H  HCH2  0   0.231  -0.6027   0.6532   1.2667
 21H  H6  H  HOH1  0   0.451  -1.9345   1.3202  -0.2338

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
 21H  O7  C6  single  1.397  0.020  1.397
 21H  C6  O1  single  1.401  0.020  1.401
 21H  O1  C1  single  1.394  0.020  1.394
 21H  C1  O2  single  1.400  0.020  1.400
 21H  C1  H1  single  0.970  0.020  1.090
 21H  C1  H2  single  0.970  0.020  1.090
 21H  O2  H3  single  0.850  0.020  0.980
 21H  C6  H4  single  0.970  0.020  1.090
 21H  C6  H5  single  0.970  0.020  1.090
 21H  O7  H6  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
 21H  H2  C1  H1  108.42  3.000
 21H  H2  C1  O2  110.95  3.000
 21H  H1  C1  O2  111.19  3.000
 21H  H2  C1  O1  111.35  3.000
 21H  H1  C1  O1  105.49  3.000
 21H  O2  C1  O1  109.32  3.000
 21H  C6  O1  C1  115.31  3.000
 21H  H3  O2  C1  109.09  3.000
 21H  H5  C6  H4  108.68  3.000
 21H  H5  C6  O7  110.99  3.000
 21H  H4  C6  O7  110.05  3.000
 21H  H5  C6  O1  111.11  3.000
 21H  H4  C6  O1  105.09  3.000
 21H  O7  C6  O1  110.74  3.000
 21H  H6  O7  C6  109.58  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
 21H  Var_01  O7  C6  O1  C1  74.07  30.0  1

