# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 14:36:59 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: octanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCCCC(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
 OCE  OCE  'octanedioic acid         '  ligand  26  12  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OCE
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
 OCE  OAO   O  O     0  -0.446   4.5984   1.2877   0.0484
 OCE  OAP   O  O     0  -0.446  -4.6001  -1.3051  -0.0355
 OCE  CAX   C  CH2   0  -0.416   0.6111  -0.4648  -0.0070
 OCE  CAY   C  CH2   0  -0.416  -0.6108   0.4445  -0.0095
 OCE  CAZ   C  CH2   0  -0.418   1.9225   0.3101  -0.0005
 OCE  CBA   C  CH2   0  -0.418  -1.9227  -0.3300  -0.0176
 OCE  CBN   C  CH2   0  -0.580   3.1248  -0.6199   0.0041
 OCE  CBO   C  CH2   0  -0.580  -3.1241   0.6012  -0.0190
 OCE  CCW   C  C     0   0.550   4.4488   0.0916   0.0103
 OCE  CCX   C  C     0   0.550  -4.4490  -0.1086  -0.0253
 OCE  HAX   H  HCH2  0   0.215   0.5701  -1.1242   0.8670
 OCE  HAXA  H  HCH2  0   0.215   0.5772  -1.1209  -0.8837
 OCE  HAY   H  HCH2  0   0.215  -0.5772   1.0993   0.8682
 OCE  HAYA  H  HCH2  0   0.215  -0.5699   1.1048  -0.8828
 OCE  HAZ   H  HCH2  0   0.226   1.9622   0.9645  -0.8758
 OCE  HAZA  H  HCH2  0   0.226   1.9547   0.9632   0.8759
 OCE  HBA   H  HCH2  0   0.226  -1.9558  -0.9804  -0.8960
 OCE  HBAA  H  HCH2  0   0.226  -1.9626  -0.9867   0.8558
 OCE  HBN   H  HCH2  0   0.276   3.0931  -1.2803   0.8772
 OCE  HBNA  H  HCH2  0   0.275   3.0982  -1.2862  -0.8640
 OCE  HBO   H  HCH2  0   0.275  -3.0972   1.2628   0.8530
 OCE  HBOA  H  HCH2  0   0.275  -3.0914   1.2663  -0.8883
 OCE  O3    O  OH1   0  -0.599   5.4688  -0.7623  -0.0294
 OCE  O4    O  OH1   0  -0.599  -5.4679   0.7474  -0.0189
 OCE  H13   H  HOH1  0   0.478   6.3068  -0.2761  -0.0212
 OCE  H14   H  HOH1  0   0.478  -6.3066   0.2624  -0.0222

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
 OCE  OAO  CCW   double  1.206  0.020  1.206
 OCE  OAP  CCX   double  1.206  0.020  1.206
 OCE  CAX  CAY   single  1.523  0.020  1.523
 OCE  CAX  CAZ   single  1.523  0.020  1.523
 OCE  CAX  HAX   single  0.970  0.020  1.090
 OCE  CAX  HAXA  single  0.970  0.020  1.090
 OCE  CAY  CBA   single  1.523  0.020  1.523
 OCE  CAY  HAY   single  0.970  0.020  1.090
 OCE  CAY  HAYA  single  0.970  0.020  1.090
 OCE  CAZ  CBN   single  1.520  0.020  1.520
 OCE  CAZ  HAZ   single  0.970  0.020  1.090
 OCE  CAZ  HAZA  single  0.970  0.020  1.090
 OCE  CBA  CBO   single  1.520  0.020  1.520
 OCE  CBA  HBA   single  0.970  0.020  1.090
 OCE  CBA  HBAA  single  0.970  0.020  1.090
 OCE  CBN  CCW   single  1.503  0.020  1.503
 OCE  CBN  HBN   single  0.970  0.020  1.090
 OCE  CBN  HBNA  single  0.970  0.020  1.090
 OCE  CBO  CCX   single  1.503  0.020  1.503
 OCE  CBO  HBO   single  0.970  0.020  1.090
 OCE  CBO  HBOA  single  0.970  0.020  1.090
 OCE  CCW  O3    single  1.331  0.020  1.331
 OCE  CCX  O4    single  1.331  0.020  1.331
 OCE  O3   H13   single  0.850  0.020  0.980
 OCE  O4   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
 OCE  HAXA  CAX  HAX  106.07  3.000
 OCE  HAXA  CAX  CAZ  109.55  3.000
 OCE  HAX   CAX  CAZ  109.57  3.000
 OCE  HAXA  CAX  CAY  109.35  3.000
 OCE  HAX   CAX  CAY  109.31  3.000
 OCE  CAZ   CAX  CAY  112.76  3.000
 OCE  HAYA  CAY  HAY  106.09  3.000
 OCE  HAYA  CAY  CBA  109.53  3.000
 OCE  HAY   CAY  CBA  109.55  3.000
 OCE  HAYA  CAY  CAX  109.34  3.000
 OCE  HAY   CAY  CAX  109.32  3.000
 OCE  CBA   CAY  CAX  112.79  3.000
 OCE  HAZA  CAZ  HAZ  106.44  3.000
 OCE  HAZA  CAZ  CBN  109.86  3.000
 OCE  HAZ   CAZ  CBN  109.87  3.000
 OCE  HAZA  CAZ  CAX  109.43  3.000
 OCE  HAZ   CAZ  CAX  109.40  3.000
 OCE  CBN   CAZ  CAX  111.70  3.000
 OCE  HBAA  CBA  HBA  106.46  3.000
 OCE  HBAA  CBA  CBO  109.86  3.000
 OCE  HBA   CBA  CBO  109.86  3.000
 OCE  HBAA  CBA  CAY  109.42  3.000
 OCE  HBA   CBA  CAY  109.44  3.000
 OCE  CBO   CBA  CAY  111.66  3.000
 OCE  HBNA  CBN  HBN  105.33  3.000
 OCE  HBNA  CBN  CCW  108.23  3.000
 OCE  HBN   CBN  CCW  107.92  3.000
 OCE  HBNA  CBN  CAZ  110.54  3.000
 OCE  HBN   CBN  CAZ  110.40  3.000
 OCE  CCW   CBN  CAZ  114.03  3.000
 OCE  HBOA  CBO  HBO  105.34  3.000
 OCE  HBOA  CBO  CCX  108.05  3.000
 OCE  HBO   CBO  CCX  108.08  3.000
 OCE  HBOA  CBO  CBA  110.44  3.000
 OCE  HBO   CBO  CBA  110.49  3.000
 OCE  CCX   CBO  CBA  114.04  3.000
 OCE  O3    CCW  CBN  111.80  3.000
 OCE  O3    CCW  OAO  122.83  3.000
 OCE  CBN   CCW  OAO  125.37  3.000
 OCE  O4    CCX  CBO  111.78  3.000
 OCE  O4    CCX  OAP  122.83  3.000
 OCE  CBO   CCX  OAP  125.38  3.000
 OCE  H13   O3   CCW  109.92  3.000
 OCE  H14   O4   CCX  109.92  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
 OCE  CONST_01  H13  O3   CCW  OAO     0.00   0.0  0
 OCE  CONST_02  H14  O4   CCX  OAP     0.00   0.0  0
 OCE  Var_01    CAZ  CBN  CCW  OAO     2.14  30.0  2
 OCE  Var_02    CBA  CBO  CCX  OAP    -0.37  30.0  2
 OCE  Var_03    CBO  CBA  CAY  CAX   179.96  30.0  3
 OCE  Var_04    CCW  CBN  CAZ  CAX   179.99  30.0  3
 OCE  Var_05    CBN  CAZ  CAX  CAY   179.91  30.0  3
 OCE  Var_06    CCX  CBO  CBA  CAY  -179.93  30.0  3
 OCE  Var_07    CBA  CAY  CAX  CAZ   179.93  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
 OCE  plan-1  OAO  0.020
 OCE  plan-1  CBN  0.020
 OCE  plan-1  CCW  0.020
 OCE  plan-1  O3   0.020
 OCE  plan-1  H13  0.020
 OCE  plan-2  OAP  0.020
 OCE  plan-2  CBO  0.020
 OCE  plan-2  CCX  0.020
 OCE  plan-2  O4   0.020
 OCE  plan-2  H14  0.020

