# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 08:41:40 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 2,2-dimethylbutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CC(O)=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
 WOC  WOC  '2,2-dimethylbutanedioic acid'  ligand  18  10  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WOC
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
 WOC  OAG   O  OC    -1  -0.642  -2.9681  -1.2603  -0.0201
 WOC  CAJ   C  C      0   0.407  -2.1559  -0.3069  -0.0258
 WOC  CAK   C  CH2    0  -0.548  -0.6745  -0.7343  -0.0094
 WOC  CAL   C  CT     0  -0.183   0.4473   0.3067   0.0075
 WOC  OAM   O  O      0  -0.599  -2.4736   0.9005  -0.0443
 WOC  CAN   C  C      0   0.437   1.8432  -0.3866   0.0034
 WOC  OAO   O  OC    -1  -0.625   2.8352   0.3667   0.1127
 WOC  OAP   O  O      0  -0.605   1.8970  -1.6279  -0.1196
 WOC  CAQ   C  CH3    0  -0.655   0.3836   1.1994  -1.2371
 WOC  CAR   C  CH3    0  -0.653   0.3531   1.1798   1.2624
 WOC  HAK   H  HCH2   0   0.206  -0.5500  -1.3970   0.8545
 WOC  HAKA  H  HCH2   0   0.210  -0.5293  -1.3926  -0.8722
 WOC  HAQ   H  HCH3   0   0.222  -0.5521   1.7547  -1.2619
 WOC  HAQA  H  HCH3   0   0.206   1.2106   1.9101  -1.2459
 WOC  HAQB  H  HCH3   0   0.199   0.4436   0.6064  -2.1547
 WOC  HAR   H  HCH3   0   0.197   0.4109   0.5752   2.1727
 WOC  HARA  H  HCH3   0   0.207   1.1649   1.9065   1.2957
 WOC  HARB  H  HCH3   0   0.218  -0.5938   1.7163   1.2828

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
 WOC  CAJ  OAG   deloc   1.253  0.020  1.253
 WOC  CAK  CAJ   single  1.542  0.020  1.542
 WOC  OAM  CAJ   deloc   1.249  0.020  1.249
 WOC  CAL  CAK   single  1.530  0.020  1.530
 WOC  CAK  HAK   single  0.970  0.020  1.090
 WOC  CAK  HAKA  single  0.970  0.020  1.090
 WOC  CAN  CAL   single  1.559  0.020  1.559
 WOC  CAQ  CAL   single  1.533  0.020  1.533
 WOC  CAL  CAR   single  1.532  0.020  1.532
 WOC  OAP  CAN   deloc   1.249  0.020  1.249
 WOC  CAN  OAO   deloc   1.250  0.020  1.250
 WOC  CAQ  HAQ   single  0.970  0.020  1.090
 WOC  CAQ  HAQA  single  0.970  0.020  1.090
 WOC  CAQ  HAQB  single  0.970  0.020  1.090
 WOC  CAR  HAR   single  0.970  0.020  1.090
 WOC  CAR  HARA  single  0.970  0.020  1.090
 WOC  CAR  HARB  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
 WOC  OAM   CAJ  CAK   120.84  3.000
 WOC  OAM   CAJ  OAG   124.83  3.000
 WOC  CAK   CAJ  OAG   114.33  3.000
 WOC  HAKA  CAK  HAK   104.04  3.000
 WOC  HAKA  CAK  CAL   108.69  3.000
 WOC  HAK   CAK  CAL   108.62  3.000
 WOC  HAKA  CAK  CAJ   106.61  3.000
 WOC  HAK   CAK  CAJ   106.57  3.000
 WOC  CAL   CAK  CAJ   121.05  3.000
 WOC  CAR   CAL  CAQ   109.31  3.000
 WOC  CAR   CAL  CAN   108.11  3.000
 WOC  CAQ   CAL  CAN   107.10  3.000
 WOC  CAR   CAL  CAK   110.59  3.000
 WOC  CAQ   CAL  CAK   110.90  3.000
 WOC  CAN   CAL  CAK   110.73  3.000
 WOC  OAP   CAN  OAO   124.99  3.000
 WOC  OAO   CAN  CAL   116.25  3.000
 WOC  OAP   CAN  CAL   118.75  3.000
 WOC  HAQB  CAQ  HAQA  107.75  3.000
 WOC  HAQB  CAQ  HAQ   107.73  3.000
 WOC  HAQA  CAQ  HAQ   108.63  3.000
 WOC  HAQB  CAQ  CAL   111.28  3.000
 WOC  HAQA  CAQ  CAL   110.77  3.000
 WOC  HAQ   CAQ  CAL   110.57  3.000
 WOC  HARB  CAR  HARA  108.58  3.000
 WOC  HARB  CAR  HAR   107.62  3.000
 WOC  HARA  CAR  HAR   107.67  3.000
 WOC  HARB  CAR  CAL   110.47  3.000
 WOC  HARA  CAR  CAL   111.06  3.000
 WOC  HAR   CAR  CAL   111.31  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
 WOC  Var_01  CAL  CAK  CAJ  OAG  -179.07  30.0  2
 WOC  Var_02  CAN  CAL  CAK  CAJ  -179.27  30.0  2
 WOC  Var_03  OAP  CAN  CAL  CAK     5.64  30.0  2
 WOC  Var_04  HAQ  CAQ  CAL  CAK    62.14  30.0  3
 WOC  Var_05  HAR  CAR  CAL  CAK    58.50  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
 WOC  plan-1  OAG  0.020
 WOC  plan-1  CAJ  0.020
 WOC  plan-1  CAK  0.020
 WOC  plan-1  OAM  0.020
 WOC  plan-2  CAL  0.020
 WOC  plan-2  CAN  0.020
 WOC  plan-2  OAO  0.020
 WOC  plan-2  OAP  0.020

