# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 18:28:24 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: (2S)-2-methylbutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](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
 SUH  SUH  '(2S)-2-methylbutanedioic acid'  ligand  17  9  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SUH
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
 SUH  OAG   O  OH1   0  -0.593  -2.9563  -0.8173  -0.3192
 SUH  CAJ   C  C     0   0.553  -1.9935  -0.0868   0.2313
 SUH  CAK   C  CH2   0  -0.572  -0.6290  -0.6242  -0.1068
 SUH  CAL   C  CH1   0  -0.388   0.4868   0.3837   0.1301
 SUH  CAM   C  C     0   0.575   1.8332  -0.3013   0.0782
 SUH  OAN   O  O     0  -0.439   2.0283  -1.4277  -0.3060
 SUH  OAO   O  OH1   0  -0.594   2.8077   0.4989   0.4951
 SUH  OAP   O  O     0  -0.443  -2.2133   0.8633   0.9411
 SUH  CAQ   C  CH3   0  -0.662   0.4537   1.5263  -0.8920
 SUH  HOAG  H  HOH1  0   0.480  -3.8235  -0.4822  -0.0458
 SUH  HAK   H  HCH2  0   0.303  -0.4869  -1.5124   0.5180
 SUH  HAKA  H  HCH2  0   0.279  -0.6231  -0.9820  -1.1384
 SUH  HAL   H  HCH1  0   0.286   0.3812   0.8128   1.1308
 SUH  HOAO  H  HOH1  0   0.481   3.6614   0.0463   0.4243
 SUH  HAQ   H  HCH3  0   0.235   0.5998   1.1490  -1.9051
 SUH  HAQA  H  HCH3  0   0.249  -0.5081   2.0358  -0.8614
 SUH  HAQB  H  HCH3  0   0.250   1.2216   2.2710  -0.6906

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
 SUH  CAJ  OAG   single  1.328  0.020  1.328
 SUH  OAG  HOAG  single  0.850  0.020  0.980
 SUH  CAK  CAJ   single  1.505  0.020  1.505
 SUH  CAJ  OAP   double  1.206  0.020  1.206
 SUH  CAL  CAK   single  1.522  0.020  1.522
 SUH  CAK  HAK   single  0.970  0.020  1.090
 SUH  CAK  HAKA  single  0.970  0.020  1.090
 SUH  CAM  CAL   single  1.512  0.020  1.512
 SUH  CAL  CAQ   single  1.533  0.020  1.533
 SUH  CAL  HAL   single  0.970  0.020  1.090
 SUH  OAN  CAM   double  1.206  0.020  1.206
 SUH  OAO  CAM   single  1.328  0.020  1.328
 SUH  OAO  HOAO  single  0.850  0.020  0.980
 SUH  CAQ  HAQ   single  0.970  0.020  1.090
 SUH  CAQ  HAQA  single  0.970  0.020  1.090
 SUH  CAQ  HAQB  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
 SUH  HOAG  OAG  CAJ   109.97  3.000
 SUH  OAP   CAJ  CAK   125.36  3.000
 SUH  OAP   CAJ  OAG   123.03  3.000
 SUH  CAK   CAJ  OAG   111.58  3.000
 SUH  HAKA  CAK  HAK   105.82  3.000
 SUH  HAKA  CAK  CAL   111.10  3.000
 SUH  HAK   CAK  CAL   110.68  3.000
 SUH  HAKA  CAK  CAJ   109.52  3.000
 SUH  HAK   CAK  CAJ   106.20  3.000
 SUH  CAL   CAK  CAJ   113.16  3.000
 SUH  HAL   CAL  CAQ   108.38  3.000
 SUH  HAL   CAL  CAM   107.17  3.000
 SUH  CAQ   CAL  CAM   109.51  3.000
 SUH  HAL   CAL  CAK   109.35  3.000
 SUH  CAQ   CAL  CAK   111.95  3.000
 SUH  CAM   CAL  CAK   110.34  3.000
 SUH  OAO   CAM  OAN   122.96  3.000
 SUH  OAO   CAM  CAL   111.70  3.000
 SUH  OAN   CAM  CAL   125.33  3.000
 SUH  HOAO  OAO  CAM   110.00  3.000
 SUH  HAQB  CAQ  HAQA  107.32  3.000
 SUH  HAQB  CAQ  HAQ   108.30  3.000
 SUH  HAQA  CAQ  HAQ   107.84  3.000
 SUH  HAQB  CAQ  CAL   111.79  3.000
 SUH  HAQA  CAQ  CAL   110.43  3.000
 SUH  HAQ   CAQ  CAL   111.00  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
 SUH  CONST_01  HOAG  OAG  CAJ  CAK  180.00   0.0  0
 SUH  CONST_02  HOAO  OAO  CAM  CAL  180.00   0.0  0
 SUH  Var_01    CAL   CAK  CAJ  OAG  162.53  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 SUH  chir_01  CAL  CAK  CAM  CAQ  negativ

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
 SUH  plan-1  OAG   0.020
 SUH  plan-1  CAJ   0.020
 SUH  plan-1  CAK   0.020
 SUH  plan-1  OAP   0.020
 SUH  plan-1  HOAG  0.020
 SUH  plan-2  CAL   0.020
 SUH  plan-2  CAM   0.020
 SUH  plan-2  OAN   0.020
 SUH  plan-2  OAO   0.020
 SUH  plan-2  HOAO  0.020

