# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 21:58:50 2022
#   Inital geometry file: a 30 line input string
#   Ligand name: dihydroxyacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(O)C(O)=O
#
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
 48J  48J  "dihydroxyacetic acid"  ligand  9  6  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_48J
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
 48J  C02  C  C      0   0.343  -17.1069  -21.5610  14.3672
 48J  C04  C  CH1    0   0.183  -15.8214  -21.9276  13.5817
 48J  O01  O  O      0  -0.590  -17.7933  -20.6453  13.8783
 48J  O03  O  OC    -1  -0.590  -17.3177  -22.2289  15.3965
 48J  O05  O  OH1    0  -0.684  -16.0232  -21.7315  12.2136
 48J  O06  O  OH1    0  -0.683  -15.4669  -23.2518  13.8272
 48J  H2   H  HOH1   0   0.431  -16.8147  -21.1761  12.1577
 48J  H3   H  HOH1   0   0.431  -16.0210  -23.5147  14.5788
 48J  H4   H  HCH1   0   0.159  -15.0013  -21.2679  13.9202

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
 48J  O05  C04  single  1.397  0.020  1.397
 48J  C04  O06  single  1.393  0.020  1.393
 48J  C04  C02  single  1.550  0.020  1.550
 48J  O01  C02  deloc   1.244  0.020  1.244
 48J  C02  O03  deloc   1.245  0.020  1.245
 48J  O05  H2   single  0.850  0.020  0.980
 48J  O06  H3   single  0.850  0.020  0.980
 48J  C04  H4   single  0.970  0.020  1.090

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
 48J  O03  C02  O01  128.77  3.000
 48J  O03  C02  C04  115.61  3.000
 48J  O01  C02  C04  115.61  3.000
 48J  H4   C04  O06  108.94  3.000
 48J  H4   C04  O05  108.86  3.000
 48J  O06  C04  O05  110.06  3.000
 48J  H4   C04  C02  108.59  3.000
 48J  O06  C04  C02  110.28  3.000
 48J  O05  C04  C02  110.08  3.000
 48J  H2   O05  C04  104.78  3.000
 48J  H3   O06  C04  104.42  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
 48J  Var_01  O05  C04  C02  O01   -32.26  30.0  2
 48J  Var_02  O06  C04  C02  O01  -153.88  30.0  2
 48J  Var_03  O05  C04  C02  O03   147.25  30.0  2
 48J  Var_04  O06  C04  C02  O03    25.62  30.0  2
 48J  Var_05  H4   C04  C02  O01    86.82  30.0  2
 48J  Var_06  H4   C04  C02  O03   -93.67  30.0  2

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
 48J  plan-1  C02  0.020
 48J  plan-1  C04  0.020
 48J  plan-1  O01  0.020
 48J  plan-1  O03  0.020

