# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 13:38:36 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  18  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  OC    -1  -0.637  -4.2212  -0.7726  -0.1127
 0L1  C2  C  C      0   0.409  -3.2643   0.0300  -0.0525
 0L1  O2  O  O      0  -0.610  -3.3508   1.2730  -0.0085
 0L1  C3  C  CH2    0  -0.579  -1.8602  -0.5990  -0.0235
 0L1  C4  C  CH2    0  -0.399  -0.6861   0.3666  -0.0178
 0L1  C5  C  CH2    0  -0.399   0.6626  -0.3446   0.0208
 0L1  C6  C  CH2    0  -0.579   1.8368   0.6207   0.0269
 0L1  C7  C  C      0   0.409   3.2408  -0.0088   0.0457
 0L1  O4  O  O      0  -0.610   3.3264  -1.2522   0.0104
 0L1  O3  O  OC    -1  -0.637   4.1985   0.7939   0.0904
 0L1  H2  H  HCH2   0   0.214  -1.8008  -1.2504   0.8573
 0L1  H3  H  HCH2   0   0.212  -1.7716  -1.2792  -0.8788
 0L1  H4  H  HCH2   0   0.195  -0.7313   1.0095  -0.9032
 0L1  H5  H  HCH2   0   0.195  -0.7668   1.0402   0.8412
 0L1  H6  H  HCH2   0   0.195   0.7079  -0.9881   0.9057
 0L1  H7  H  HCH2   0   0.195   0.7430  -1.0178  -0.8384
 0L1  H8  H  HCH2   0   0.214   1.7733   1.2780  -0.8492
 0L1  H9  H  HCH2   0   0.213   1.7525   1.2954   0.8872

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  deloc   1.247  0.020  1.247
 0L1  C2  C3  single  1.539  0.020  1.539
 0L1  C2  O1  deloc   1.250  0.020  1.250
 0L1  C3  C4  single  1.520  0.020  1.520
 0L1  C4  C5  single  1.525  0.020  1.525
 0L1  C5  C6  single  1.520  0.020  1.520
 0L1  C6  C7  single  1.539  0.020  1.539
 0L1  C7  O4  deloc   1.247  0.020  1.247
 0L1  C7  O3  deloc   1.250  0.020  1.250
 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

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  C3  C2  O2  118.04  3.000
 0L1  C3  C2  O1  115.90  3.000
 0L1  O2  C2  O1  126.05  3.000
 0L1  H3  C3  H2  104.69  3.000
 0L1  H3  C3  C4  109.55  3.000
 0L1  H2  C3  C4  109.41  3.000
 0L1  H3  C3  C2  108.22  3.000
 0L1  H2  C3  C2  107.89  3.000
 0L1  C4  C3  C2  116.43  3.000
 0L1  H5  C4  H4  105.68  3.000
 0L1  H5  C4  C5  109.41  3.000
 0L1  H4  C4  C5  109.31  3.000
 0L1  H5  C4  C3  109.69  3.000
 0L1  H4  C4  C3  109.75  3.000
 0L1  C5  C4  C3  112.76  3.000
 0L1  H7  C5  H6  105.66  3.000
 0L1  H7  C5  C6  109.69  3.000
 0L1  H6  C5  C6  109.75  3.000
 0L1  H7  C5  C4  109.39  3.000
 0L1  H6  C5  C4  109.33  3.000
 0L1  C6  C5  C4  112.77  3.000
 0L1  H9  C6  H8  104.68  3.000
 0L1  H9  C6  C7  108.19  3.000
 0L1  H8  C6  C7  107.92  3.000
 0L1  H9  C6  C5  109.54  3.000
 0L1  H8  C6  C5  109.43  3.000
 0L1  C7  C6  C5  116.43  3.000
 0L1  O3  C7  O4  126.06  3.000
 0L1  O3  C7  C6  115.89  3.000
 0L1  O4  C7  C6  118.05  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  Var_01  C4  C3  C2  O1   177.17  30.0  3
 0L1  Var_02  C5  C4  C3  C2   179.62  30.0  3
 0L1  Var_03  C6  C5  C4  C3  -179.99  30.0  3
 0L1  Var_04  C7  C6  C5  C4  -179.19  30.0  3
 0L1  Var_05  O4  C7  C6  C5     2.31  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-2  C6  0.020
 0L1  plan-2  C7  0.020
 0L1  plan-2  O4  0.020
 0L1  plan-2  O3  0.020

