# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 06:57:12 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  15  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 PERFECT
;

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  OC    -1  -0.630  -2.8885  -0.5189  -0.6577
 SUH  CAJ   C  C      0   0.394  -2.0139  -0.1386   0.1509
 SUH  CAK   C  CH2    0  -0.531  -0.5889  -0.6773  -0.0478
 SUH  CAL   C  CH1    0  -0.362   0.5128   0.3563   0.1497
 SUH  CAM   C  C      0   0.419   1.9380  -0.2394   0.1505
 SUH  OAN   O  O      0  -0.609   2.0710  -1.4652  -0.0435
 SUH  OAO   O  OC    -1  -0.632   2.8713   0.5690   0.3518
 SUH  OAP   O  O      0  -0.624  -2.2080   0.6136   1.1309
 SUH  CAQ   C  CH3    0  -0.659   0.4174   1.4736  -0.8893
 SUH  HAK   H  HCH2   0   0.213  -0.4449  -1.4924   0.6706
 SUH  HAKA  H  HCH2   0   0.183  -0.5011  -1.1336  -1.0377
 SUH  HAL   H  HCH1   0   0.204   0.3640   0.8154   1.1340
 SUH  HAQ   H  HCH3   0   0.202   0.5331   1.0790  -1.9025
 SUH  HAQA  H  HCH3   0   0.213  -0.5479   1.9810  -0.8449
 SUH  HAQB  H  HCH3   0   0.217   1.1919   2.2237  -0.7347

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   deloc   1.250  0.020  1.250
 SUH  CAK  CAJ   single  1.536  0.020  1.536
 SUH  CAJ  OAP   deloc   1.250  0.020  1.250
 SUH  CAL  CAK   single  1.524  0.020  1.524
 SUH  CAK  HAK   single  0.970  0.020  1.090
 SUH  CAK  HAKA  single  0.970  0.020  1.090
 SUH  CAM  CAL   single  1.545  0.020  1.545
 SUH  CAL  CAQ   single  1.529  0.020  1.529
 SUH  CAL  HAL   single  0.970  0.020  1.090
 SUH  OAN  CAM   deloc   1.248  0.020  1.248
 SUH  OAO  CAM   deloc   1.251  0.020  1.251
 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  OAP   CAJ  CAK   117.14  3.000
 SUH  OAP   CAJ  OAG   125.53  3.000
 SUH  CAK   CAJ  OAG   117.29  3.000
 SUH  HAKA  CAK  HAK   105.81  3.000
 SUH  HAKA  CAK  CAL   110.02  3.000
 SUH  HAK   CAK  CAL   108.94  3.000
 SUH  HAKA  CAK  CAJ   109.75  3.000
 SUH  HAK   CAK  CAJ   107.33  3.000
 SUH  CAL   CAK  CAJ   114.59  3.000
 SUH  HAL   CAL  CAQ   107.20  3.000
 SUH  HAL   CAL  CAM   106.64  3.000
 SUH  CAQ   CAL  CAM   109.86  3.000
 SUH  HAL   CAL  CAK   107.60  3.000
 SUH  CAQ   CAL  CAK   111.26  3.000
 SUH  CAM   CAL  CAK   113.93  3.000
 SUH  OAO   CAM  OAN   125.45  3.000
 SUH  OAO   CAM  CAL   116.06  3.000
 SUH  OAN   CAM  CAL   118.49  3.000
 SUH  HAQB  CAQ  HAQA  107.64  3.000
 SUH  HAQB  CAQ  HAQ   107.75  3.000
 SUH  HAQA  CAQ  HAQ   107.40  3.000
 SUH  HAQB  CAQ  CAL   111.25  3.000
 SUH  HAQA  CAQ  CAL   111.55  3.000
 SUH  HAQ   CAQ  CAL   111.06  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  Var_01  CAL  CAK  CAJ  OAG  138.50  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-2  CAL  0.020
 SUH  plan-2  CAM  0.020
 SUH  plan-2  OAN  0.020
 SUH  plan-2  OAO  0.020

