# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:10:08 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: hexanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCC(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
 0L1  0L1  'hexanedioic acid         '  ligand  20  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0L1
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
 0L1  O1   O  OH1   0  -0.598  -4.1970  -0.7581  -0.0064
 0L1  C2   C  C     0   0.551  -3.1973   0.1199  -0.0092
 0L1  O2   O  O     0  -0.446  -3.3735   1.3129  -0.0175
 0L1  C3   C  CH2   0  -0.580  -1.8575  -0.5609   0.0007
 0L1  C4   C  CH2   0  -0.421  -0.6787   0.3981  -0.0157
 0L1  C5   C  CH2   0  -0.420   0.6473  -0.3529  -0.0051
 0L1  C6   C  CH2   0  -0.580   1.8264   0.6054  -0.0208
 0L1  C7   C  C     0   0.551   3.1656  -0.0771  -0.0192
 0L1  O4   O  O     0  -0.446   3.3403  -1.2703  -0.0021
 0L1  O3   O  OH1   0  -0.598   4.1663   0.7993  -0.0400
 0L1  H1   H  HOH1  0   0.478  -5.0461  -0.2916  -0.0098
 0L1  H2   H  HCH2  0   0.277  -1.8115  -1.2090   0.8819
 0L1  H3   H  HCH2  0   0.277  -1.8123  -1.2369  -0.8592
 0L1  H4   H  HCH2  0   0.231  -0.7309   1.0365  -0.9020
 0L1  H5   H  HCH2  0   0.231  -0.7291   1.0642   0.8498
 0L1  H6   H  HCH2  0   0.231   0.6994  -0.9913   0.8810
 0L1  H7   H  HCH2  0   0.230   0.6977  -1.0194  -0.8704
 0L1  H8   H  HCH2  0   0.277   1.7782   1.2592  -0.8976
 0L1  H9   H  HCH2  0   0.277   1.7857   1.2758   0.8439
 0L1  H10  H  HOH1  0   0.478   5.0150   0.3319  -0.0395

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
 0L1  O2  C2   double  1.206  0.020  1.206
 0L1  C2  C3   single  1.503  0.020  1.503
 0L1  C2  O1   single  1.330  0.020  1.330
 0L1  C3  C4   single  1.520  0.020  1.520
 0L1  C4  C5   single  1.524  0.020  1.524
 0L1  C5  C6   single  1.519  0.020  1.519
 0L1  C6  C7   single  1.503  0.020  1.503
 0L1  C7  O4   double  1.206  0.020  1.206
 0L1  C7  O3   single  1.330  0.020  1.330
 0L1  O1  H1   single  0.850  0.020  0.980
 0L1  C3  H2   single  0.970  0.020  1.090
 0L1  C3  H3   single  0.970  0.020  1.090
 0L1  C4  H4   single  0.970  0.020  1.090
 0L1  C4  H5   single  0.970  0.020  1.090
 0L1  C5  H6   single  0.970  0.020  1.090
 0L1  C5  H7   single  0.970  0.020  1.090
 0L1  C6  H8   single  0.970  0.020  1.090
 0L1  C6  H9   single  0.970  0.020  1.090
 0L1  O3  H10  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
 0L1  H1   O1  C2  109.92  3.000
 0L1  C3   C2  O2  125.34  3.000
 0L1  C3   C2  O1  111.77  3.000
 0L1  O2   C2  O1  122.90  3.000
 0L1  H3   C3  H2  105.37  3.000
 0L1  H3   C3  C4  110.44  3.000
 0L1  H2   C3  C4  110.46  3.000
 0L1  H3   C3  C2  108.14  3.000
 0L1  H2   C3  C2  108.11  3.000
 0L1  C4   C3  C2  113.93  3.000
 0L1  H5   C4  H4  106.48  3.000
 0L1  H5   C4  C5  109.56  3.000
 0L1  H4   C4  C5  109.57  3.000
 0L1  H5   C4  C3  109.89  3.000
 0L1  H4   C4  C3  109.88  3.000
 0L1  C5   C4  C3  111.34  3.000
 0L1  H7   C5  H6  106.46  3.000
 0L1  H7   C5  C6  109.91  3.000
 0L1  H6   C5  C6  109.86  3.000
 0L1  H7   C5  C4  109.57  3.000
 0L1  H6   C5  C4  109.56  3.000
 0L1  C6   C5  C4  111.37  3.000
 0L1  H9   C6  H8  105.38  3.000
 0L1  H9   C6  C7  108.08  3.000
 0L1  H8   C6  C7  108.13  3.000
 0L1  H9   C6  C5  110.44  3.000
 0L1  H8   C6  C5  110.54  3.000
 0L1  C7   C6  C5  113.89  3.000
 0L1  O3   C7  O4  122.89  3.000
 0L1  O3   C7  C6  111.78  3.000
 0L1  O4   C7  C6  125.33  3.000
 0L1  H10  O3  C7  109.94  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
 0L1  CONST_01  H1   O1  C2  O2     0.00   0.0  0
 0L1  CONST_02  H10  O3  C7  C6   180.00   0.0  0
 0L1  Var_01    C4   C3  C2  O1   179.44  30.0  3
 0L1  Var_02    C5   C4  C3  C2  -179.98  30.0  3
 0L1  Var_03    C6   C5  C4  C3  -179.97  30.0  3
 0L1  Var_04    C7   C6  C5  C4  -179.67  30.0  3
 0L1  Var_05    O4   C7  C6  C5    -0.28  30.0  3

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
 0L1  plan-1  O1   0.020
 0L1  plan-1  C2   0.020
 0L1  plan-1  O2   0.020
 0L1  plan-1  C3   0.020
 0L1  plan-1  H1   0.020
 0L1  plan-2  C6   0.020
 0L1  plan-2  C7   0.020
 0L1  plan-2  O4   0.020
 0L1  plan-2  O3   0.020
 0L1  plan-2  H10  0.020

