# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 21:11:41 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: (4S)-4-hydroxy-2-oxoheptanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](CCC(O)=O)CC(=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
 ZGM  ZGM  '(4S)-4-hydroxy-2-oxoheptanedioic acid'  ligand  21  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZGM
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
 ZGM  OAC  O  OH1    0  -0.673  22.6540  -22.7307  72.9923
 ZGM  CAM  C  CH1    0   0.071  22.0766  -21.8841  73.9678
 ZGM  CAF  C  CH2    0  -0.420  21.9446  -20.4968  73.3587
 ZGM  CAK  C  CH2    0  -0.581  23.2764  -19.8834  72.9531
 ZGM  CAI  C  C      0   0.408  23.2117  -18.4518  72.3828
 ZGM  OAD  O  O      0  -0.605  22.0893  -17.9220  72.2619
 ZGM  OAA  O  OC    -1  -0.626  24.3115  -17.9412  72.0816
 ZGM  CAG  C  CH2    0  -0.584  20.7231  -22.4480  74.4205
 ZGM  CAL  C  C      0   0.268  20.1097  -21.7058  75.5854
 ZGM  CAJ  C  C      0   0.335  18.6527  -21.2478  75.4500
 ZGM  OAE  O  O      0  -0.581  18.4396  -20.5591  74.4363
 ZGM  OAB  O  OC    -1  -0.581  17.8701  -21.5918  76.3472
 ZGM  H1   H  HOH1   0   0.443  22.8385  -23.5820  73.4005
 ZGM  H2   H  HCH1   0   0.190  22.7317  -21.8202  74.8485
 ZGM  H3   H  HCH2   0   0.215  21.4519  -19.8446  74.0836
 ZGM  H4   H  HCH2   0   0.205  21.2710  -20.5508  72.4977
 ZGM  H5   H  HCH2   0   0.221  23.7725  -20.5175  72.2124
 ZGM  H6   H  HCH2   0   0.209  23.9522  -19.8758  73.8166
 ZGM  H8   H  HCH2   0   0.241  20.0359  -22.4825  73.5744
 ZGM  H9   H  HCH2   0   0.264  20.8685  -23.4827  74.7563
 ZGM  O10  O  O      0  -0.419  20.7555  -21.4596  76.5845

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
 ZGM  OAD  CAI  deloc   1.247  0.020  1.247
 ZGM  CAI  CAK  single  1.542  0.020  1.542
 ZGM  CAI  OAA  deloc   1.249  0.020  1.249
 ZGM  CAK  CAF  single  1.521  0.020  1.521
 ZGM  OAC  CAM  single  1.415  0.020  1.415
 ZGM  CAF  CAM  single  1.521  0.020  1.521
 ZGM  CAM  CAG  single  1.535  0.020  1.535
 ZGM  OAE  CAJ  deloc   1.244  0.020  1.244
 ZGM  CAG  CAL  single  1.511  0.020  1.511
 ZGM  CAJ  CAL  single  1.533  0.020  1.533
 ZGM  CAJ  OAB  deloc   1.239  0.020  1.239
 ZGM  OAC  H1   single  0.850  0.020  0.980
 ZGM  CAM  H2   single  0.970  0.020  1.090
 ZGM  CAF  H3   single  0.970  0.020  1.090
 ZGM  CAF  H4   single  0.970  0.020  1.090
 ZGM  CAK  H5   single  0.970  0.020  1.090
 ZGM  CAK  H6   single  0.970  0.020  1.090
 ZGM  CAG  H8   single  0.970  0.020  1.090
 ZGM  CAG  H9   single  0.970  0.020  1.090
 ZGM  CAL  O10  double  1.215  0.020  1.215

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
 ZGM  H1   OAC  CAM  108.37  3.000
 ZGM  H2   CAM  CAG  108.09  3.000
 ZGM  H2   CAM  CAF  108.64  3.000
 ZGM  CAG  CAM  CAF  112.13  3.000
 ZGM  H2   CAM  OAC  110.12  3.000
 ZGM  CAG  CAM  OAC  110.09  3.000
 ZGM  CAF  CAM  OAC  107.76  3.000
 ZGM  H4   CAF  H3   105.89  3.000
 ZGM  H4   CAF  CAK  110.42  3.000
 ZGM  H3   CAF  CAK  109.33  3.000
 ZGM  H4   CAF  CAM  108.88  3.000
 ZGM  H3   CAF  CAM  108.54  3.000
 ZGM  CAK  CAF  CAM  113.49  3.000
 ZGM  H6   CAK  H5   104.94  3.000
 ZGM  H6   CAK  CAI  108.10  3.000
 ZGM  H5   CAK  CAI  107.86  3.000
 ZGM  H6   CAK  CAF  109.41  3.000
 ZGM  H5   CAK  CAF  110.11  3.000
 ZGM  CAI  CAK  CAF  115.85  3.000
 ZGM  OAA  CAI  OAD  126.54  3.000
 ZGM  OAA  CAI  CAK  115.56  3.000
 ZGM  OAD  CAI  CAK  117.90  3.000
 ZGM  H9   CAG  H8   106.92  3.000
 ZGM  H9   CAG  CAL  106.32  3.000
 ZGM  H8   CAG  CAL  110.97  3.000
 ZGM  H9   CAG  CAM  108.65  3.000
 ZGM  H8   CAG  CAM  109.79  3.000
 ZGM  CAL  CAG  CAM  113.88  3.000
 ZGM  O10  CAL  CAJ  121.15  3.000
 ZGM  O10  CAL  CAG  121.18  3.000
 ZGM  CAJ  CAL  CAG  117.66  3.000
 ZGM  OAB  CAJ  OAE  129.46  3.000
 ZGM  OAB  CAJ  CAL  116.95  3.000
 ZGM  OAE  CAJ  CAL  113.58  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
 ZGM  Var_01  CAI  CAK  CAF  CAM  -177.55  30.0  1
 ZGM  Var_02  CAJ  CAL  CAG  CAM   129.43  30.0  3
 ZGM  Var_03  OAD  CAI  CAK  CAF    -1.92  30.0  2
 ZGM  Var_04  OAE  CAJ  CAL  CAG   -54.40  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
 ZGM  chir_01  CAM  OAC  CAF  CAG  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
 ZGM  plan-1  CAG  0.020
 ZGM  plan-1  CAL  0.020
 ZGM  plan-1  CAJ  0.020
 ZGM  plan-1  O10  0.020
 ZGM  plan-2  CAK  0.020
 ZGM  plan-2  CAI  0.020
 ZGM  plan-2  OAD  0.020
 ZGM  plan-2  OAA  0.020
 ZGM  plan-3  CAL  0.020
 ZGM  plan-3  CAJ  0.020
 ZGM  plan-3  OAE  0.020
 ZGM  plan-3  OAB  0.020

